Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81379/Gau-31184.inp" -scrdir="/home/scan-user-1/run/81379/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31185. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5490696.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61172 0.79254 3.54696 C -1.18512 2.14444 1.10066 C -1.96012 2.30891 2.18552 C -1.57855 1.72242 3.47515 H -0.35171 0.33165 4.49744 H -1.44885 2.60767 0.15235 H -2.87401 2.89635 2.13165 H -2.10914 2.04251 4.36913 C 0.11952 1.3864 1.19977 H 0.38387 0.93604 0.23576 H 0.92447 2.10579 1.42931 C 0.07241 0.30108 2.29118 H 1.08674 -0.05192 2.51151 H -0.47925 -0.57745 1.91433 C 3.87711 -1.64994 -0.93124 C 3.00301 -1.13612 0.16258 C 3.36984 -1.72963 1.30158 C 4.49894 -2.6562 0.99969 O 4.76257 -2.56616 -0.36606 H 2.2253 -0.40584 -0.01914 H 2.9728 -1.61522 2.3018 O 3.88313 -1.37936 -2.09799 O 5.11657 -3.37515 1.73197 Add virtual bond connecting atoms H20 and H10 Dist= 4.33D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11719 -1.29716 -0.03839 C -1.11778 1.2969 -0.03912 C -2.33567 0.66882 -0.68513 C -2.33543 -0.67008 -0.68465 H -1.13229 -2.38946 -0.06351 H -1.13371 2.38917 -0.06502 H -3.13741 1.27759 -1.09406 H -3.13696 -1.27943 -1.09311 C -1.04005 0.77794 1.425 H -0.14418 1.17653 1.91491 H -1.89839 1.16658 1.981 C -1.03912 -0.77734 1.42538 H -1.89638 -1.16684 1.98246 H -0.14226 -1.17463 1.91465 C 1.44782 1.15075 -0.18385 C 0.12383 0.76979 -0.82756 C 0.12405 -0.76991 -0.82743 C 1.44821 -1.15048 -0.18385 O 2.15246 0.00026 0.16294 H 0.11111 1.19255 -1.83695 H 0.11089 -1.1929 -1.8367 O 1.88887 2.24185 0.03814 O 1.88961 -2.24142 0.03816 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11719 -1.29716 -0.03839 C -1.11778 1.2969 -0.03912 C -2.33567 0.66882 -0.68513 C -2.33543 -0.67008 -0.68465 H -1.13229 -2.38946 -0.06351 H -1.13371 2.38917 -0.06502 H -3.13741 1.27759 -1.09406 H -3.13696 -1.27943 -1.09311 C -1.04005 0.77794 1.425 H -0.14418 1.17653 1.91491 H -1.89839 1.16658 1.981 C -1.03912 -0.77734 1.42538 H -1.89638 -1.16684 1.98246 H -0.14226 -1.17463 1.91465 C 1.8816 0.75301 -0.3799 C 0.55762 0.37205 -1.02361 C 0.55784 -1.16765 -1.02348 C 1.88199 -1.54822 -0.3799 O 2.58624 -0.39748 -0.03311 H 0.5449 0.79481 -2.033 H 0.54468 -1.59064 -2.03275 O 2.32266 1.8441 -0.15791 O 2.32339 -2.63916 -0.15789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5149 1.3434 1.5149 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.5553 1.5121 1.5553 calculate D2E/DX2 analyti! ! R4 R(1,17) 1.9475 5.2207 1.5624 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.515 1.3434 1.515 calculate D2E/DX2 analyti! ! R6 R(2,6) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R7 R(2,9) 1.5553 1.5121 1.5553 calculate D2E/DX2 analyti! ! R8 R(2,16) 2.1521 5.4021 1.5624 calculate D2E/DX2 analyti! ! R9 R(3,4) 1.3389 1.4672 1.3389 calculate D2E/DX2 analyti! ! R10 R(3,7) 1.0866 1.0877 1.0866 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0866 1.0877 1.0866 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0961 1.0964 1.0961 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.094 1.1037 1.094 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5553 1.5399 1.5553 calculate D2E/DX2 analyti! ! R15 R(10,20) 4.0257 2.2927 3.7606 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0941 1.0964 1.0941 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0962 1.1037 1.0962 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.5207 1.4915 1.5207 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.393 1.3939 1.393 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.1976 1.1977 1.1976 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.5397 1.3357 1.5397 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.0944 1.0822 1.0944 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.5207 1.4915 1.5207 calculate D2E/DX2 analyti! ! R24 R(17,21) 1.0944 1.0822 1.0944 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.393 1.3939 1.393 calculate D2E/DX2 analyti! ! R26 R(18,23) 1.1976 1.1978 1.1976 calculate D2E/DX2 analyti! ! A1 A(4,1,5) 113.1328 120.7962 113.1328 calculate D2E/DX2 analyti! ! A2 A(4,1,12) 107.6686 120.411 107.6686 calculate D2E/DX2 analyti! ! A3 A(4,1,17) 116.637 149.3514 106.4828 calculate D2E/DX2 analyti! ! A4 A(5,1,12) 110.8808 118.6703 110.8808 calculate D2E/DX2 analyti! ! A5 A(5,1,17) 93.8269 89.3597 109.6764 calculate D2E/DX2 analyti! ! A6 A(12,1,17) 114.2457 30.7696 108.8217 calculate D2E/DX2 analyti! ! A7 A(3,2,6) 113.1165 120.7962 113.1165 calculate D2E/DX2 analyti! ! A8 A(3,2,9) 107.6535 120.411 107.6535 calculate D2E/DX2 analyti! ! A9 A(3,2,16) 104.6317 131.4418 106.4869 calculate D2E/DX2 analyti! ! A10 A(6,2,9) 110.8908 118.6703 110.8908 calculate D2E/DX2 analyti! ! A11 A(6,2,16) 115.4728 107.1677 109.6861 calculate D2E/DX2 analyti! ! A12 A(9,2,16) 104.3787 15.8565 108.8296 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 114.4746 120.7208 114.4746 calculate D2E/DX2 analyti! ! A14 A(2,3,7) 121.4254 120.7196 121.4254 calculate D2E/DX2 analyti! ! A15 A(4,3,7) 124.0932 118.5486 124.0932 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 114.4712 120.7208 114.4712 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 121.4294 120.7196 121.4294 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 124.0928 118.5486 124.0928 calculate D2E/DX2 analyti! ! A19 A(2,9,10) 109.8924 110.8744 109.8924 calculate D2E/DX2 analyti! ! A20 A(2,9,11) 108.703 108.429 108.703 calculate D2E/DX2 analyti! ! A21 A(2,9,12) 109.5076 111.9238 109.5076 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 106.5533 105.9477 106.5533 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 111.2872 109.9409 111.2872 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 110.8292 109.5299 110.8292 calculate D2E/DX2 analyti! ! A25 A(9,10,20) 70.5554 122.1292 67.1149 calculate D2E/DX2 analyti! ! A26 A(1,12,9) 109.5094 111.9238 109.5094 calculate D2E/DX2 analyti! ! A27 A(1,12,13) 108.7178 110.8744 108.7178 calculate D2E/DX2 analyti! ! A28 A(1,12,14) 109.8778 108.429 109.8778 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 110.8343 109.9409 110.8343 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 111.2864 109.5299 111.2864 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 106.547 105.9477 106.547 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 109.8097 107.5402 109.8097 calculate D2E/DX2 analyti! ! A33 A(16,15,22) 128.8548 129.7575 128.8548 calculate D2E/DX2 analyti! ! A34 A(19,15,22) 121.333 122.7022 121.333 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 112.117 142.2719 113.1889 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 115.456 109.5529 109.7215 calculate D2E/DX2 analyti! ! A37 A(2,16,20) 104.2914 20.3176 109.0177 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 104.4992 108.1405 104.4992 calculate D2E/DX2 analyti! ! A39 A(15,16,20) 107.6839 122.0388 107.6839 calculate D2E/DX2 analyti! ! A40 A(17,16,20) 112.7287 129.8208 112.7287 calculate D2E/DX2 analyti! ! A41 A(1,17,16) 93.8083 86.7117 109.7173 calculate D2E/DX2 analyti! ! A42 A(1,17,18) 121.2126 164.693 113.1772 calculate D2E/DX2 analyti! ! A43 A(1,17,21) 115.4941 43.2488 109.0101 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 104.5026 108.1402 104.5026 calculate D2E/DX2 analyti! ! A45 A(16,17,21) 112.7323 129.8208 112.7323 calculate D2E/DX2 analyti! ! A46 A(18,17,21) 107.7009 122.039 107.7009 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 109.807 107.5405 109.807 calculate D2E/DX2 analyti! ! A48 A(17,18,23) 128.8562 129.7561 128.8562 calculate D2E/DX2 analyti! ! A49 A(19,18,23) 121.3342 122.7034 121.3342 calculate D2E/DX2 analyti! ! A50 A(15,19,18) 111.3807 108.6386 111.3807 calculate D2E/DX2 analyti! ! A51 A(10,20,16) 30.0194 162.4539 22.9237 calculate D2E/DX2 analyti! ! D1 D(5,1,4,3) -179.1241 -177.8472 -179.1241 calculate D2E/DX2 analyti! ! D2 D(5,1,4,8) 1.7752 0.9276 1.7752 calculate D2E/DX2 analyti! ! D3 D(12,1,4,3) 57.9972 -1.9253 57.9972 calculate D2E/DX2 analyti! ! D4 D(12,1,4,8) -121.1034 176.8495 -121.1034 calculate D2E/DX2 analyti! ! D5 D(17,1,4,3) -71.9382 13.5271 -58.5771 calculate D2E/DX2 analyti! ! D6 D(17,1,4,8) 108.9611 -167.6981 122.3223 calculate D2E/DX2 analyti! ! D7 D(4,1,12,9) -54.9422 30.0189 -54.9422 calculate D2E/DX2 analyti! ! D8 D(4,1,12,13) 66.2861 153.1769 66.2861 calculate D2E/DX2 analyti! ! D9 D(4,1,12,14) -177.4656 -90.9086 -177.4656 calculate D2E/DX2 analyti! ! D10 D(5,1,12,9) -179.1927 -153.9735 -179.1927 calculate D2E/DX2 analyti! ! D11 D(5,1,12,13) -57.9645 -30.8155 -57.9645 calculate D2E/DX2 analyti! ! D12 D(5,1,12,14) 58.2839 85.099 58.2839 calculate D2E/DX2 analyti! ! D13 D(17,1,12,9) 76.3206 -134.5849 60.0927 calculate D2E/DX2 analyti! ! D14 D(17,1,12,13) -162.4511 -11.4269 -178.679 calculate D2E/DX2 analyti! ! D15 D(17,1,12,14) -46.2028 104.4876 -62.4307 calculate D2E/DX2 analyti! ! D16 D(4,1,17,16) 60.1543 -9.8272 55.6136 calculate D2E/DX2 analyti! ! D17 D(4,1,17,18) 169.6533 -176.0903 171.8972 calculate D2E/DX2 analyti! ! D18 D(4,1,17,21) -57.2845 165.9337 -68.2797 calculate D2E/DX2 analyti! ! D19 D(5,1,17,16) 178.4515 179.9268 178.3594 calculate D2E/DX2 analyti! ! D20 D(5,1,17,18) -72.0495 13.6637 -65.357 calculate D2E/DX2 analyti! ! D21 D(5,1,17,21) 61.0127 -4.3122 54.466 calculate D2E/DX2 analyti! ! D22 D(12,1,17,16) -66.5935 16.862 -60.1878 calculate D2E/DX2 analyti! ! D23 D(12,1,17,18) 42.9055 -149.401 56.0958 calculate D2E/DX2 analyti! ! D24 D(12,1,17,21) 175.9677 -167.377 175.9189 calculate D2E/DX2 analyti! ! D25 D(6,2,3,4) 179.1354 -177.8472 179.1354 calculate D2E/DX2 analyti! ! D26 D(6,2,3,7) -1.7713 0.9276 -1.7713 calculate D2E/DX2 analyti! ! D27 D(9,2,3,4) -57.9949 -1.9253 -57.9949 calculate D2E/DX2 analyti! ! D28 D(9,2,3,7) 121.0985 176.8495 121.0985 calculate D2E/DX2 analyti! ! D29 D(16,2,3,4) 52.6407 12.2103 58.5833 calculate D2E/DX2 analyti! ! D30 D(16,2,3,7) -128.2659 -169.0149 -122.3233 calculate D2E/DX2 analyti! ! D31 D(3,2,9,10) 177.5264 153.1769 177.5264 calculate D2E/DX2 analyti! ! D32 D(3,2,9,11) -66.2181 -90.9086 -66.2181 calculate D2E/DX2 analyti! ! D33 D(3,2,9,12) 54.9937 30.0189 54.9937 calculate D2E/DX2 analyti! ! D34 D(6,2,9,10) -58.2473 -30.8155 -58.2473 calculate D2E/DX2 analyti! ! D35 D(6,2,9,11) 58.0082 85.099 58.0082 calculate D2E/DX2 analyti! ! D36 D(6,2,9,12) 179.22 -153.9735 179.22 calculate D2E/DX2 analyti! ! D37 D(16,2,9,10) 66.7178 15.2464 62.4906 calculate D2E/DX2 analyti! ! D38 D(16,2,9,11) -177.0267 131.1609 178.7461 calculate D2E/DX2 analyti! ! D39 D(16,2,9,12) -55.8148 -107.9116 -60.0421 calculate D2E/DX2 analyti! ! D40 D(3,2,16,15) -172.7485 168.2331 -171.8704 calculate D2E/DX2 analyti! ! D41 D(3,2,16,17) -53.2256 -9.2025 -55.5812 calculate D2E/DX2 analyti! ! D42 D(3,2,16,20) 71.0269 174.4543 68.3154 calculate D2E/DX2 analyti! ! D43 D(6,2,16,15) 62.234 -2.7337 65.3955 calculate D2E/DX2 analyti! ! D44 D(6,2,16,17) -178.243 179.8307 -178.3154 calculate D2E/DX2 analyti! ! D45 D(6,2,16,20) -53.9905 3.4875 -54.4188 calculate D2E/DX2 analyti! ! D46 D(9,2,16,15) -59.7636 -141.3372 -56.0805 calculate D2E/DX2 analyti! ! D47 D(9,2,16,17) 59.7593 41.2272 60.2087 calculate D2E/DX2 analyti! ! D48 D(9,2,16,20) -175.9882 -135.116 -175.8948 calculate D2E/DX2 analyti! ! D49 D(2,3,4,1) -0.0099 -13.7754 -0.0099 calculate D2E/DX2 analyti! ! D50 D(2,3,4,8) 179.0634 167.4236 179.0634 calculate D2E/DX2 analyti! ! D51 D(7,3,4,1) -179.0756 167.4236 -179.0756 calculate D2E/DX2 analyti! ! D52 D(7,3,4,8) -0.0023 -11.3774 -0.0023 calculate D2E/DX2 analyti! ! D53 D(2,9,10,20) -29.7668 -176.2573 -21.7054 calculate D2E/DX2 analyti! ! D54 D(11,9,10,20) -147.3672 66.3006 -139.3059 calculate D2E/DX2 analyti! ! D55 D(12,9,10,20) 91.707 -51.9631 99.7683 calculate D2E/DX2 analyti! ! D56 D(2,9,12,1) -0.0378 -42.129 -0.0378 calculate D2E/DX2 analyti! ! D57 D(2,9,12,13) -119.9784 -165.8133 -119.9784 calculate D2E/DX2 analyti! ! D58 D(2,9,12,14) 121.6424 78.1585 121.6424 calculate D2E/DX2 analyti! ! D59 D(10,9,12,1) -121.7356 -165.8133 -121.7356 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 118.3238 70.5025 118.3238 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -0.0554 -45.5258 -0.0554 calculate D2E/DX2 analyti! ! D62 D(11,9,12,1) 119.8802 78.1585 119.8802 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) -0.0604 -45.5258 -0.0604 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) -118.4396 -161.5541 -118.4396 calculate D2E/DX2 analyti! ! D65 D(9,10,20,16) -89.1521 36.8626 -77.6235 calculate D2E/DX2 analyti! ! D66 D(19,15,16,2) 125.5902 -177.4546 119.1733 calculate D2E/DX2 analyti! ! D67 D(19,15,16,17) -0.1646 0.0025 -0.1646 calculate D2E/DX2 analyti! ! D68 D(19,15,16,20) -120.252 -179.9987 -120.252 calculate D2E/DX2 analyti! ! D69 D(22,15,16,2) -53.827 2.543 -60.2438 calculate D2E/DX2 analyti! ! D70 D(22,15,16,17) -179.5818 -179.9999 -179.5818 calculate D2E/DX2 analyti! ! D71 D(22,15,16,20) 60.3308 -0.0011 60.3308 calculate D2E/DX2 analyti! ! D72 D(16,15,19,18) 0.2912 0.0005 0.2912 calculate D2E/DX2 analyti! ! D73 D(22,15,19,18) 179.7598 -179.9973 179.7598 calculate D2E/DX2 analyti! ! D74 D(2,16,17,1) -0.0163 2.1272 -0.0215 calculate D2E/DX2 analyti! ! D75 D(2,16,17,18) -123.6357 178.3448 -121.6597 calculate D2E/DX2 analyti! ! D76 D(2,16,17,21) 119.6924 -1.6537 121.6684 calculate D2E/DX2 analyti! ! D77 D(15,16,17,1) 123.6119 -176.2218 121.6308 calculate D2E/DX2 analyti! ! D78 D(15,16,17,18) -0.0075 -0.0042 -0.0075 calculate D2E/DX2 analyti! ! D79 D(15,16,17,21) -116.6793 179.9973 -116.6793 calculate D2E/DX2 analyti! ! D80 D(20,16,17,1) -119.7404 3.7795 -121.7216 calculate D2E/DX2 analyti! ! D81 D(20,16,17,18) 116.6402 179.9971 116.6402 calculate D2E/DX2 analyti! ! D82 D(20,16,17,21) -0.0317 -0.0014 -0.0317 calculate D2E/DX2 analyti! ! D83 D(15,16,20,10) -86.7731 166.09 -77.1746 calculate D2E/DX2 analyti! ! D84 D(17,16,20,10) 158.4891 -13.9114 168.0876 calculate D2E/DX2 analyti! ! D85 D(1,17,18,19) -103.529 165.5583 -119.1514 calculate D2E/DX2 analyti! ! D86 D(1,17,18,23) 75.8816 -14.4493 60.2592 calculate D2E/DX2 analyti! ! D87 D(16,17,18,19) 0.1774 0.0046 0.1774 calculate D2E/DX2 analyti! ! D88 D(16,17,18,23) 179.5881 179.997 179.5881 calculate D2E/DX2 analyti! ! D89 D(21,17,18,19) 120.2791 -179.9967 120.2791 calculate D2E/DX2 analyti! ! D90 D(21,17,18,23) -60.3102 -0.0044 -60.3102 calculate D2E/DX2 analyti! ! D91 D(17,18,19,15) -0.2963 -0.003 -0.2963 calculate D2E/DX2 analyti! ! D92 D(23,18,19,15) -179.759 -179.996 -179.759 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117186 -1.297159 -0.038394 2 6 0 -1.117779 1.296903 -0.039120 3 6 0 -2.335669 0.668820 -0.685131 4 6 0 -2.335425 -0.670080 -0.684650 5 1 0 -1.132294 -2.389461 -0.063506 6 1 0 -1.133706 2.389168 -0.065024 7 1 0 -3.137412 1.277590 -1.094063 8 1 0 -3.136963 -1.279426 -1.093112 9 6 0 -1.040049 0.777937 1.425002 10 1 0 -0.144183 1.176531 1.914913 11 1 0 -1.898389 1.166581 1.980998 12 6 0 -1.039116 -0.777344 1.425383 13 1 0 -1.896383 -1.166840 1.982462 14 1 0 -0.142255 -1.174626 1.914646 15 6 0 1.881603 0.753010 -0.379903 16 6 0 0.557621 0.372046 -1.023609 17 6 0 0.557840 -1.167650 -1.023481 18 6 0 1.881992 -1.548219 -0.379895 19 8 0 2.586244 -0.397476 -0.033109 20 1 0 0.544895 0.794810 -2.033000 21 1 0 0.544677 -1.590644 -2.032754 22 8 0 2.322659 1.844105 -0.157910 23 8 0 2.323394 -2.639164 -0.157889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594062 0.000000 3 C 2.401675 1.514950 0.000000 4 C 1.514920 2.401748 1.338900 0.000000 5 H 1.092695 3.686473 3.344789 2.188519 0.000000 6 H 3.686460 1.092688 2.188343 3.344707 4.778629 7 H 3.438762 2.278639 1.086563 2.145745 4.304626 8 H 2.278650 3.438819 2.145736 1.086557 2.512163 9 C 2.540374 1.555320 2.478548 2.867993 3.500939 10 H 3.298679 2.186464 3.438111 3.869010 4.196046 11 H 3.279975 2.169611 2.747221 3.266497 4.172809 12 C 1.555296 2.540366 2.868224 2.478742 2.196450 13 H 2.169790 3.280708 3.267824 2.748275 2.502922 14 H 2.186291 3.298076 3.868876 3.438154 2.523705 15 C 3.648638 3.067287 4.229141 4.461097 4.365639 16 C 2.561615 2.152103 2.928100 3.093645 3.376912 17 C 1.947532 3.138581 3.443762 2.955227 2.295850 18 C 3.028981 4.148430 4.774631 4.318635 3.145427 19 O 3.811149 4.073174 5.078125 4.972087 4.218584 20 H 3.334262 2.644266 3.182809 3.501456 4.102615 21 H 2.612546 3.882817 3.900982 3.310561 2.707079 22 O 4.659867 3.485707 4.833144 5.319430 5.465226 23 O 3.694976 5.229570 5.738259 5.085211 3.465983 6 7 8 9 10 6 H 0.000000 7 H 2.511845 0.000000 8 H 4.304484 2.557016 0.000000 9 C 2.196592 3.315761 3.869197 0.000000 10 H 2.523845 4.245417 4.902721 1.096114 0.000000 11 H 2.503131 3.317153 4.119122 1.094040 1.755479 12 C 3.501008 3.869523 3.316001 1.555281 2.204126 13 H 4.173616 4.120728 3.318263 2.196868 2.926800 14 H 4.195557 4.902720 4.245688 2.204152 2.351158 15 C 3.445033 5.096638 5.461270 3.434291 3.090204 16 C 2.801474 3.805029 4.047486 2.951778 3.126442 17 C 4.053508 4.431599 3.697149 3.511927 3.823896 18 C 4.969567 5.804279 5.076499 4.148130 4.098267 19 O 4.648057 6.057368 5.886981 4.081383 3.705067 20 H 3.038521 3.830674 4.329194 3.803960 4.025737 21 H 4.746350 4.760850 3.812382 4.480805 4.869893 22 O 3.500312 5.568635 6.359129 3.866540 3.290526 23 O 6.102810 6.785115 5.704299 5.049245 4.994494 11 12 13 14 15 11 H 0.000000 12 C 2.196794 0.000000 13 H 2.333422 1.094052 0.000000 14 H 2.927398 1.096162 1.755456 0.000000 15 C 4.475850 3.759208 4.851780 3.616177 0.000000 16 C 3.961179 3.141374 4.174538 3.393430 1.520664 17 C 4.528641 2.949499 3.880581 3.020393 2.419809 18 C 5.218739 3.519396 4.472393 3.082542 2.301229 19 O 5.158957 3.926160 4.974776 3.441282 1.392984 20 H 4.713813 4.115966 5.092332 4.464836 2.126327 21 H 5.448033 3.889546 4.718087 4.028264 3.164175 22 O 4.780294 4.547565 5.607789 4.414072 1.197622 23 O 6.073054 4.156874 4.955337 3.538319 3.428019 16 17 18 19 20 16 C 0.000000 17 C 1.539696 0.000000 18 C 2.419864 1.520662 0.000000 19 O 2.385071 2.385042 1.392997 0.000000 20 H 1.094423 2.206931 3.163917 3.096484 0.000000 21 H 2.206965 1.094408 2.126536 3.096809 2.385454 22 O 2.455962 3.596452 3.428021 2.260473 2.788804 23 O 3.596500 2.455969 1.197616 2.260492 4.297822 21 22 23 21 H 0.000000 22 O 4.298111 0.000000 23 O 2.788969 4.483269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100108 -1.337692 0.009938 2 6 0 -1.626620 1.198960 -0.121736 3 6 0 -2.628262 0.312317 -0.832829 4 6 0 -2.356578 -0.996961 -0.764766 5 1 0 -0.891078 -2.409819 0.038825 6 1 0 -1.861283 2.262982 -0.203943 7 1 0 -3.496407 0.728843 -1.336265 8 1 0 -2.977568 -1.771604 -1.206248 9 6 0 -1.578147 0.755210 1.368149 10 1 0 -0.829823 1.345877 1.909065 11 1 0 -2.544196 0.976236 1.831635 12 6 0 -1.261906 -0.765533 1.447088 13 1 0 -2.069223 -1.305214 1.951007 14 1 0 -0.351173 -0.952989 2.027602 15 6 0 1.439012 1.275034 -0.187773 16 6 0 0.283610 0.608233 -0.917733 17 6 0 0.596017 -0.897425 -0.839891 18 6 0 1.906012 -0.975315 -0.071608 19 8 0 2.327949 0.306684 0.273195 20 1 0 0.276858 0.986141 -1.944817 21 1 0 0.760323 -1.346691 -1.824214 22 8 0 1.627717 2.440311 0.014264 23 8 0 2.537507 -1.943838 0.240581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615742 0.7249730 0.5754691 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.2447393371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.42D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.640029244 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 1.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.96D-07 8.21D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.99D-10 3.03D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.93D-13 9.27D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.38D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21376 -19.15685 -19.14931 -10.33531 -10.32738 Alpha occ. eigenvalues -- -10.24422 -10.24215 -10.23951 -10.23550 -10.21321 Alpha occ. eigenvalues -- -10.21148 -10.20929 -10.20678 -1.13081 -1.06588 Alpha occ. eigenvalues -- -1.02669 -0.86177 -0.79907 -0.76153 -0.74687 Alpha occ. eigenvalues -- -0.68804 -0.62668 -0.62231 -0.61172 -0.55427 Alpha occ. eigenvalues -- -0.52562 -0.51523 -0.50110 -0.47702 -0.46598 Alpha occ. eigenvalues -- -0.45870 -0.43423 -0.42596 -0.42532 -0.41371 Alpha occ. eigenvalues -- -0.40799 -0.39781 -0.39405 -0.37519 -0.36440 Alpha occ. eigenvalues -- -0.33799 -0.33206 -0.32239 -0.29653 -0.28061 Alpha occ. eigenvalues -- -0.27055 -0.25855 Alpha virt. eigenvalues -- -0.06073 -0.04495 0.00330 0.04090 0.07150 Alpha virt. eigenvalues -- 0.08777 0.10117 0.11291 0.11682 0.13151 Alpha virt. eigenvalues -- 0.14631 0.15315 0.16162 0.16814 0.18014 Alpha virt. eigenvalues -- 0.18477 0.19257 0.20469 0.20857 0.23139 Alpha virt. eigenvalues -- 0.23930 0.26834 0.30416 0.32039 0.33698 Alpha virt. eigenvalues -- 0.36168 0.37921 0.40279 0.43582 0.47298 Alpha virt. eigenvalues -- 0.49952 0.51538 0.52903 0.54330 0.54476 Alpha virt. eigenvalues -- 0.56151 0.57707 0.58921 0.59467 0.60413 Alpha virt. eigenvalues -- 0.61147 0.62182 0.63938 0.65025 0.67593 Alpha virt. eigenvalues -- 0.67736 0.68800 0.70807 0.72950 0.76349 Alpha virt. eigenvalues -- 0.77462 0.78861 0.79354 0.80237 0.82379 Alpha virt. eigenvalues -- 0.83486 0.83922 0.84275 0.85460 0.86500 Alpha virt. eigenvalues -- 0.87304 0.87802 0.88825 0.90490 0.93001 Alpha virt. eigenvalues -- 0.93261 0.94807 0.96041 0.96908 1.00526 Alpha virt. eigenvalues -- 1.01747 1.02750 1.04951 1.05944 1.07032 Alpha virt. eigenvalues -- 1.08965 1.09876 1.11522 1.14570 1.19824 Alpha virt. eigenvalues -- 1.26500 1.26689 1.33048 1.36989 1.38676 Alpha virt. eigenvalues -- 1.39770 1.43465 1.45106 1.46747 1.48613 Alpha virt. eigenvalues -- 1.51285 1.55068 1.61408 1.62655 1.65089 Alpha virt. eigenvalues -- 1.69095 1.71350 1.71594 1.73360 1.74659 Alpha virt. eigenvalues -- 1.75644 1.76239 1.79130 1.79408 1.80875 Alpha virt. eigenvalues -- 1.81581 1.83685 1.84510 1.84977 1.87224 Alpha virt. eigenvalues -- 1.93721 1.94641 1.95097 1.96628 1.97200 Alpha virt. eigenvalues -- 1.98358 1.99866 2.03289 2.05574 2.07962 Alpha virt. eigenvalues -- 2.08799 2.10120 2.13213 2.16515 2.20927 Alpha virt. eigenvalues -- 2.24689 2.26501 2.27416 2.28464 2.33945 Alpha virt. eigenvalues -- 2.36399 2.37516 2.40765 2.41874 2.45970 Alpha virt. eigenvalues -- 2.48553 2.49130 2.53577 2.54633 2.61792 Alpha virt. eigenvalues -- 2.62888 2.64454 2.64968 2.67110 2.68942 Alpha virt. eigenvalues -- 2.69877 2.73980 2.76353 2.79614 2.85060 Alpha virt. eigenvalues -- 2.91161 2.97705 2.99095 3.13600 3.21662 Alpha virt. eigenvalues -- 4.01458 4.04215 4.07600 4.20067 4.21119 Alpha virt. eigenvalues -- 4.23703 4.30099 4.41200 4.47331 4.50987 Alpha virt. eigenvalues -- 4.55774 4.72566 4.87318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997582 -0.024121 -0.044591 0.399405 0.360921 0.000329 2 C -0.024121 5.002370 0.392160 -0.046427 0.000791 0.362871 3 C -0.044591 0.392160 4.921793 0.627651 0.007039 -0.039593 4 C 0.399405 -0.046427 0.627651 4.932741 -0.037566 0.006530 5 H 0.360921 0.000791 0.007039 -0.037566 0.597762 -0.000026 6 H 0.000329 0.362871 -0.039593 0.006530 -0.000026 0.572286 7 H 0.005535 -0.043962 0.366166 -0.046306 -0.000114 -0.004234 8 H -0.043775 0.005254 -0.046878 0.371873 -0.005672 -0.000133 9 C -0.042053 0.374302 -0.037067 -0.031754 0.005700 -0.041713 10 H 0.001473 -0.032314 0.004801 0.000989 -0.000147 -0.001503 11 H 0.002152 -0.035862 -0.005559 0.001704 -0.000092 -0.001005 12 C 0.372325 -0.040036 -0.031677 -0.035558 -0.041617 0.005277 13 H -0.031387 0.001585 0.001609 -0.004350 -0.003383 -0.000153 14 H -0.032488 0.001491 0.000918 0.004727 -0.000690 -0.000101 15 C 0.000891 -0.005218 0.000780 0.000375 -0.000043 -0.000101 16 C -0.031963 0.237648 -0.011796 -0.024240 0.003831 -0.011366 17 C 0.253616 -0.014746 -0.006063 -0.013431 -0.040033 0.000581 18 C -0.004941 0.000493 0.000079 0.000745 -0.001273 -0.000011 19 O 0.000039 0.000285 -0.000008 -0.000025 0.000007 0.000002 20 H 0.002716 -0.010294 -0.002248 0.001349 -0.000194 0.000297 21 H -0.008567 0.000947 -0.000040 -0.001032 -0.001164 -0.000013 22 O -0.000014 0.000612 0.000066 -0.000004 0.000001 0.000449 23 O -0.000545 -0.000003 0.000000 0.000007 0.001156 0.000000 7 8 9 10 11 12 1 C 0.005535 -0.043775 -0.042053 0.001473 0.002152 0.372325 2 C -0.043962 0.005254 0.374302 -0.032314 -0.035862 -0.040036 3 C 0.366166 -0.046878 -0.037067 0.004801 -0.005559 -0.031677 4 C -0.046306 0.371873 -0.031754 0.000989 0.001704 -0.035558 5 H -0.000114 -0.005672 0.005700 -0.000147 -0.000092 -0.041617 6 H -0.004234 -0.000133 -0.041713 -0.001503 -0.001005 0.005277 7 H 0.574040 -0.005961 0.003610 -0.000165 0.000525 -0.000198 8 H -0.005961 0.570197 -0.000156 0.000015 -0.000017 0.004006 9 C 0.003610 -0.000156 5.061479 0.366431 0.372831 0.333384 10 H -0.000165 0.000015 0.366431 0.565003 -0.036989 -0.029484 11 H 0.000525 -0.000017 0.372831 -0.036989 0.584749 -0.034768 12 C -0.000198 0.004006 0.333384 -0.029484 -0.034768 5.070282 13 H 0.000008 0.000370 -0.033066 0.003798 -0.009557 0.376882 14 H 0.000015 -0.000156 -0.030836 -0.007572 0.003943 0.365301 15 C -0.000013 0.000001 -0.002212 0.002663 0.000055 0.000732 16 C 0.001580 -0.000166 -0.014624 -0.004590 0.002557 -0.016531 17 C -0.000052 0.001454 -0.005308 0.000924 -0.000053 -0.016479 18 C 0.000002 -0.000011 0.000346 -0.000139 -0.000006 -0.001789 19 O 0.000000 0.000000 -0.000050 -0.000097 0.000000 0.000381 20 H 0.000015 0.000040 0.000444 0.000094 -0.000031 0.000272 21 H 0.000005 0.000112 -0.000055 -0.000004 0.000003 0.000976 22 O 0.000000 0.000000 -0.000674 0.001352 -0.000009 -0.000015 23 O 0.000000 0.000000 0.000010 -0.000001 0.000000 -0.000261 13 14 15 16 17 18 1 C -0.031387 -0.032488 0.000891 -0.031963 0.253616 -0.004941 2 C 0.001585 0.001491 -0.005218 0.237648 -0.014746 0.000493 3 C 0.001609 0.000918 0.000780 -0.011796 -0.006063 0.000079 4 C -0.004350 0.004727 0.000375 -0.024240 -0.013431 0.000745 5 H -0.003383 -0.000690 -0.000043 0.003831 -0.040033 -0.001273 6 H -0.000153 -0.000101 -0.000101 -0.011366 0.000581 -0.000011 7 H 0.000008 0.000015 -0.000013 0.001580 -0.000052 0.000002 8 H 0.000370 -0.000156 0.000001 -0.000166 0.001454 -0.000011 9 C -0.033066 -0.030836 -0.002212 -0.014624 -0.005308 0.000346 10 H 0.003798 -0.007572 0.002663 -0.004590 0.000924 -0.000139 11 H -0.009557 0.003943 0.000055 0.002557 -0.000053 -0.000006 12 C 0.376882 0.365301 0.000732 -0.016531 -0.016479 -0.001789 13 H 0.564766 -0.034161 -0.000007 0.000137 0.002402 0.000039 14 H -0.034161 0.567284 -0.000011 0.001649 -0.004231 0.002849 15 C -0.000007 -0.000011 4.359521 0.314854 -0.042163 -0.018235 16 C 0.000137 0.001649 0.314854 5.410936 0.256990 -0.041675 17 C 0.002402 -0.004231 -0.042163 0.256990 5.426059 0.303346 18 C 0.000039 0.002849 -0.018235 -0.041675 0.303346 4.353485 19 O 0.000003 0.000063 0.210199 -0.093028 -0.093280 0.220925 20 H 0.000003 -0.000016 -0.029392 0.351124 -0.035655 0.003887 21 H -0.000024 0.000073 0.003663 -0.030388 0.358267 -0.034620 22 O 0.000000 -0.000020 0.603088 -0.075108 0.003523 -0.000016 23 O -0.000006 0.000268 -0.000126 0.003217 -0.073397 0.607986 19 20 21 22 23 1 C 0.000039 0.002716 -0.008567 -0.000014 -0.000545 2 C 0.000285 -0.010294 0.000947 0.000612 -0.000003 3 C -0.000008 -0.002248 -0.000040 0.000066 0.000000 4 C -0.000025 0.001349 -0.001032 -0.000004 0.000007 5 H 0.000007 -0.000194 -0.001164 0.000001 0.001156 6 H 0.000002 0.000297 -0.000013 0.000449 0.000000 7 H 0.000000 0.000015 0.000005 0.000000 0.000000 8 H 0.000000 0.000040 0.000112 0.000000 0.000000 9 C -0.000050 0.000444 -0.000055 -0.000674 0.000010 10 H -0.000097 0.000094 -0.000004 0.001352 -0.000001 11 H 0.000000 -0.000031 0.000003 -0.000009 0.000000 12 C 0.000381 0.000272 0.000976 -0.000015 -0.000261 13 H 0.000003 0.000003 -0.000024 0.000000 -0.000006 14 H 0.000063 -0.000016 0.000073 -0.000020 0.000268 15 C 0.210199 -0.029392 0.003663 0.603088 -0.000126 16 C -0.093028 0.351124 -0.030388 -0.075108 0.003217 17 C -0.093280 -0.035655 0.358267 0.003523 -0.073397 18 C 0.220925 0.003887 -0.034620 -0.000016 0.607986 19 O 8.322246 0.002378 0.002416 -0.065025 -0.065583 20 H 0.002378 0.544903 -0.005346 -0.000861 -0.000053 21 H 0.002416 -0.005346 0.530189 -0.000049 0.000103 22 O -0.065025 -0.000861 -0.000049 7.970007 -0.000031 23 O -0.065583 -0.000053 0.000103 -0.000031 7.953843 Mulliken charges: 1 1 C -0.132536 2 C -0.127824 3 C -0.097541 4 C -0.107403 5 H 0.154805 6 H 0.151332 7 H 0.149506 8 H 0.149604 9 C -0.278968 10 H 0.165462 11 H 0.155430 12 C -0.281404 13 H 0.164492 14 H 0.161704 15 C 0.600702 16 C -0.229047 17 C -0.262269 18 C 0.608534 19 O -0.441846 20 H 0.176569 21 H 0.184551 22 O -0.437270 23 O -0.426583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022269 2 C 0.023508 3 C 0.051966 4 C 0.042201 9 C 0.041923 12 C 0.044791 15 C 0.600702 16 C -0.052478 17 C -0.077717 18 C 0.608534 19 O -0.441846 22 O -0.437270 23 O -0.426583 APT charges: 1 1 C -0.777767 2 C -0.728948 3 C -0.460969 4 C -0.561100 5 H 0.458392 6 H 0.590253 7 H 0.727749 8 H 0.702946 9 C -0.875773 10 H 0.352518 11 H 0.613670 12 C -0.821244 13 H 0.620511 14 H 0.327771 15 C -0.361983 16 C -0.671811 17 C -0.549503 18 C -0.456553 19 O -0.116445 20 H 0.517110 21 H 0.549913 22 O 0.392162 23 O 0.529100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.319375 2 C -0.138695 3 C 0.266780 4 C 0.141846 9 C 0.090415 12 C 0.127038 15 C -0.361983 16 C -0.154701 17 C 0.000411 18 C -0.456553 19 O -0.116445 22 O 0.392162 23 O 0.529100 Electronic spatial extent (au): = 2090.7490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5207 Y= -0.9333 Z= -1.4467 Tot= 5.7829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5506 YY= -83.2012 ZZ= -69.7166 XY= -0.1403 XZ= -3.5865 YZ= 0.7230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0612 YY= -5.7117 ZZ= 7.7729 XY= -0.1403 XZ= -3.5865 YZ= 0.7230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8374 YYY= -9.1982 ZZZ= 1.3302 XYY= -26.7349 XXY= 9.4304 XXZ= -12.4492 XZZ= 7.9857 YZZ= 0.4003 YYZ= -3.3580 XYZ= 1.3305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1531.4312 YYYY= -834.1592 ZZZZ= -381.1741 XXXY= 18.5790 XXXZ= 4.4524 YYYX= -8.0371 YYYZ= 4.1238 ZZZX= -5.1863 ZZZY= -1.6351 XXYY= -415.8744 XXZZ= -298.3381 YYZZ= -184.5143 XXYZ= 4.4659 YYXZ= -2.0103 ZZXY= 0.0377 N-N= 7.922447393371D+02 E-N=-3.011290473251D+03 KE= 6.064147224936D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 215.924 -16.866 200.660 0.433 1.864 125.444 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010277462 -0.045768055 -0.010498337 2 6 0.001574744 -0.027227356 -0.006476849 3 6 0.024470054 0.011848070 0.004633603 4 6 0.026133906 -0.010599992 -0.002990686 5 1 -0.009395812 0.000392151 0.005022945 6 1 0.013340782 -0.002007738 -0.008665481 7 1 0.000943828 0.001028360 -0.001424363 8 1 0.002361740 -0.001476437 -0.001746230 9 6 0.013040583 -0.000971633 -0.010726796 10 1 0.000076605 -0.000174615 -0.000620587 11 1 -0.001736623 0.001450524 -0.000776158 12 6 0.018147241 0.005072657 -0.013467254 13 1 -0.001137862 -0.001875591 -0.003359904 14 1 0.000112921 0.000915851 0.000640471 15 6 -0.018175844 0.003935142 0.000437103 16 6 -0.001101620 0.010917042 0.003028055 17 6 -0.044007654 0.056505887 0.024250807 18 6 -0.016001095 0.001196008 0.013543109 19 8 -0.001668394 -0.003612028 -0.000109964 20 1 -0.008260078 0.006011465 0.004883148 21 1 -0.015228612 -0.006069540 0.005889145 22 8 0.004043348 0.002549619 0.001299583 23 8 0.002190381 -0.002039791 -0.002765362 ------------------------------------------------------------------- Cartesian Forces: Max 0.056505887 RMS 0.013734319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054401802 RMS 0.008540573 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00792 -0.00371 0.00040 0.00087 0.00537 Eigenvalues --- 0.00674 0.01066 0.01150 0.01265 0.01429 Eigenvalues --- 0.01818 0.02178 0.02423 0.02693 0.03141 Eigenvalues --- 0.03276 0.03485 0.03721 0.03811 0.03999 Eigenvalues --- 0.04188 0.04275 0.04535 0.04746 0.04922 Eigenvalues --- 0.05293 0.05611 0.06624 0.06992 0.07232 Eigenvalues --- 0.07974 0.09063 0.10426 0.10758 0.11315 Eigenvalues --- 0.13785 0.14261 0.14836 0.15118 0.18398 Eigenvalues --- 0.20709 0.21067 0.21882 0.22537 0.22724 Eigenvalues --- 0.23779 0.26059 0.29180 0.29654 0.29885 Eigenvalues --- 0.31766 0.32786 0.33404 0.33907 0.34105 Eigenvalues --- 0.34320 0.34337 0.34763 0.36146 0.36235 Eigenvalues --- 0.53275 0.93321 0.943641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D14 D15 1 0.65229 0.43594 0.24173 0.16191 0.16104 D13 A5 A41 D86 D85 1 0.15683 -0.13960 -0.13212 0.12910 0.12865 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00193 -0.00193 -0.08528 -0.00792 2 R2 0.00008 -0.00008 -0.00787 -0.00371 3 R3 0.00421 -0.00421 -0.00450 0.00040 4 R4 -0.43594 0.43594 0.00061 0.00087 5 R5 0.00630 -0.00630 0.00448 0.00537 6 R6 0.00008 -0.00008 -0.00004 0.00674 7 R7 0.00658 -0.00658 -0.00347 0.01066 8 R8 -0.65229 0.65229 0.00488 0.01150 9 R9 0.00119 -0.00119 0.00101 0.01265 10 R10 -0.00002 0.00002 -0.00073 0.01429 11 R11 -0.00002 0.00002 0.00496 0.01818 12 R12 0.01169 -0.01169 0.00670 0.02178 13 R13 -0.00016 0.00016 0.00340 0.02423 14 R14 0.00428 -0.00428 -0.00465 0.02693 15 R15 -0.24173 0.24173 -0.00296 0.03141 16 R16 -0.00004 0.00004 0.00182 0.03276 17 R17 -0.00012 0.00012 -0.00078 0.03485 18 R18 0.00014 -0.00014 0.00549 0.03721 19 R19 -0.00391 0.00391 -0.00211 0.03811 20 R20 0.00000 0.00000 -0.00389 0.03999 21 R21 -0.00019 0.00019 -0.00194 0.04188 22 R22 0.00636 -0.00636 -0.00412 0.04275 23 R23 0.00271 -0.00271 -0.00461 0.04535 24 R24 0.00020 -0.00020 -0.00212 0.04746 25 R25 -0.00241 0.00241 -0.00285 0.04922 26 R26 0.00000 0.00000 0.00446 0.05293 27 A1 -0.00857 0.00857 0.00991 0.05611 28 A2 0.00471 -0.00471 0.00467 0.06624 29 A3 -0.09544 0.09544 -0.00827 0.06992 30 A4 -0.00528 0.00528 0.00424 0.07232 31 A5 0.13960 -0.13960 -0.00341 0.07974 32 A6 -0.02142 0.02142 0.00940 0.09063 33 A7 -0.00176 0.00176 -0.00179 0.10426 34 A8 0.00313 -0.00313 0.00114 0.10758 35 A9 0.01378 -0.01378 -0.00335 0.11315 36 A10 -0.00656 0.00656 -0.00180 0.13785 37 A11 -0.05656 0.05656 0.00695 0.14261 38 A12 0.05564 -0.05564 0.01488 0.14836 39 A13 -0.00207 0.00207 0.00264 0.15118 40 A14 0.00072 -0.00072 0.00151 0.18398 41 A15 0.00135 -0.00135 0.00103 0.20709 42 A16 -0.00614 0.00614 -0.00212 0.21067 43 A17 0.00268 -0.00268 -0.00182 0.21882 44 A18 0.00341 -0.00341 0.00113 0.22537 45 A19 0.00457 -0.00457 -0.00549 0.22724 46 A20 -0.00320 0.00320 0.00225 0.23779 47 A21 -0.00322 0.00322 -0.01150 0.26059 48 A22 -0.00049 0.00049 0.00685 0.29180 49 A23 0.00232 -0.00232 0.00047 0.29654 50 A24 0.00004 -0.00004 -0.00156 0.29885 51 A25 -0.03543 0.03543 0.00257 0.31766 52 A26 -0.00569 0.00569 -0.00217 0.32786 53 A27 0.00110 -0.00110 -0.00029 0.33404 54 A28 0.00207 -0.00207 0.00044 0.33907 55 A29 -0.00187 0.00187 -0.00064 0.34105 56 A30 0.00529 -0.00529 -0.00073 0.34320 57 A31 -0.00076 0.00076 -0.00141 0.34337 58 A32 0.00061 -0.00061 -0.00107 0.34763 59 A33 -0.00027 0.00027 -0.00057 0.36146 60 A34 -0.00033 0.00033 -0.00002 0.36235 61 A35 -0.00364 0.00364 0.00574 0.53275 62 A36 -0.05241 0.05241 0.00099 0.93321 63 A37 0.06588 -0.06588 0.00154 0.94364 64 A38 0.00247 -0.00247 0.000001000.00000 65 A39 -0.00451 0.00451 0.000001000.00000 66 A40 -0.00713 0.00713 0.000001000.00000 67 A41 0.13212 -0.13212 0.000001000.00000 68 A42 -0.07435 0.07435 0.000001000.00000 69 A43 -0.02815 0.02815 0.000001000.00000 70 A44 -0.00558 0.00558 0.000001000.00000 71 A45 -0.01001 0.01001 0.000001000.00000 72 A46 0.00679 -0.00679 0.000001000.00000 73 A47 0.00446 -0.00446 0.000001000.00000 74 A48 -0.00220 0.00220 0.000001000.00000 75 A49 -0.00226 0.00226 0.000001000.00000 76 A50 -0.00196 0.00196 0.000001000.00000 77 A51 -0.08432 0.08432 0.000001000.00000 78 D1 -0.00417 0.00417 0.000001000.00000 79 D2 -0.00084 0.00084 0.000001000.00000 80 D3 0.00479 -0.00479 0.000001000.00000 81 D4 0.00812 -0.00812 0.000001000.00000 82 D5 0.11009 -0.11009 0.000001000.00000 83 D6 0.11342 -0.11342 0.000001000.00000 84 D7 -0.01280 0.01280 0.000001000.00000 85 D8 -0.01788 0.01788 0.000001000.00000 86 D9 -0.01701 0.01701 0.000001000.00000 87 D10 -0.00187 0.00187 0.000001000.00000 88 D11 -0.00695 0.00695 0.000001000.00000 89 D12 -0.00608 0.00608 0.000001000.00000 90 D13 -0.15683 0.15683 0.000001000.00000 91 D14 -0.16191 0.16191 0.000001000.00000 92 D15 -0.16104 0.16104 0.000001000.00000 93 D16 -0.04468 0.04468 0.000001000.00000 94 D17 0.01544 -0.01544 0.000001000.00000 95 D18 -0.09961 0.09961 0.000001000.00000 96 D19 -0.00319 0.00319 0.000001000.00000 97 D20 0.05693 -0.05693 0.000001000.00000 98 D21 -0.05812 0.05812 0.000001000.00000 99 D22 0.05845 -0.05845 0.000001000.00000 100 D23 0.11857 -0.11857 0.000001000.00000 101 D24 0.00352 -0.00352 0.000001000.00000 102 D25 0.00095 -0.00095 0.000001000.00000 103 D26 0.00038 -0.00038 0.000001000.00000 104 D27 -0.00629 0.00629 0.000001000.00000 105 D28 -0.00685 0.00685 0.000001000.00000 106 D29 0.06347 -0.06347 0.000001000.00000 107 D30 0.06291 -0.06291 0.000001000.00000 108 D31 0.00167 -0.00167 0.000001000.00000 109 D32 0.00181 -0.00181 0.000001000.00000 110 D33 -0.00209 0.00209 0.000001000.00000 111 D34 -0.00262 0.00262 0.000001000.00000 112 D35 -0.00249 0.00249 0.000001000.00000 113 D36 -0.00639 0.00639 0.000001000.00000 114 D37 -0.03939 0.03939 0.000001000.00000 115 D38 -0.03925 0.03925 0.000001000.00000 116 D39 -0.04315 0.04315 0.000001000.00000 117 D40 0.00480 -0.00480 0.000001000.00000 118 D41 -0.03335 0.03335 0.000001000.00000 119 D42 -0.02621 0.02621 0.000001000.00000 120 D43 0.03343 -0.03343 0.000001000.00000 121 D44 -0.00472 0.00472 0.000001000.00000 122 D45 0.00242 -0.00242 0.000001000.00000 123 D46 0.03546 -0.03546 0.000001000.00000 124 D47 -0.00269 0.00269 0.000001000.00000 125 D48 0.00444 -0.00444 0.000001000.00000 126 D49 0.00503 -0.00503 0.000001000.00000 127 D50 0.00158 -0.00158 0.000001000.00000 128 D51 0.00562 -0.00562 0.000001000.00000 129 D52 0.00217 -0.00217 0.000001000.00000 130 D53 0.08409 -0.08409 0.000001000.00000 131 D54 0.08576 -0.08576 0.000001000.00000 132 D55 0.08467 -0.08467 0.000001000.00000 133 D56 0.00817 -0.00817 0.000001000.00000 134 D57 0.01163 -0.01163 0.000001000.00000 135 D58 0.01039 -0.01039 0.000001000.00000 136 D59 0.00306 -0.00306 0.000001000.00000 137 D60 0.00653 -0.00653 0.000001000.00000 138 D61 0.00529 -0.00529 0.000001000.00000 139 D62 0.00215 -0.00215 0.000001000.00000 140 D63 0.00561 -0.00561 0.000001000.00000 141 D64 0.00438 -0.00438 0.000001000.00000 142 D65 0.09612 -0.09612 0.000001000.00000 143 D66 -0.06538 0.06538 0.000001000.00000 144 D67 0.00016 -0.00016 0.000001000.00000 145 D68 0.00930 -0.00930 0.000001000.00000 146 D69 -0.06602 0.06602 0.000001000.00000 147 D70 -0.00047 0.00047 0.000001000.00000 148 D71 0.00866 -0.00866 0.000001000.00000 149 D72 0.00022 -0.00022 0.000001000.00000 150 D73 0.00080 -0.00080 0.000001000.00000 151 D74 0.00165 -0.00165 0.000001000.00000 152 D75 0.03522 -0.03522 0.000001000.00000 153 D76 0.03546 -0.03546 0.000001000.00000 154 D77 -0.03402 0.03402 0.000001000.00000 155 D78 -0.00045 0.00045 0.000001000.00000 156 D79 -0.00021 0.00021 0.000001000.00000 157 D80 -0.04148 0.04148 0.000001000.00000 158 D81 -0.00792 0.00792 0.000001000.00000 159 D82 -0.00768 0.00768 0.000001000.00000 160 D83 0.08442 -0.08442 0.000001000.00000 161 D84 0.08804 -0.08804 0.000001000.00000 162 D85 -0.12865 0.12865 0.000001000.00000 163 D86 -0.12910 0.12910 0.000001000.00000 164 D87 0.00062 -0.00062 0.000001000.00000 165 D88 0.00016 -0.00016 0.000001000.00000 166 D89 -0.01056 0.01056 0.000001000.00000 167 D90 -0.01101 0.01101 0.000001000.00000 168 D91 -0.00055 0.00055 0.000001000.00000 169 D92 -0.00013 0.00013 0.000001000.00000 RFO step: Lambda0=8.141809495D-02 Lambda=-1.84336950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03169514 RMS(Int)= 0.00363762 Iteration 2 RMS(Cart)= 0.00512448 RMS(Int)= 0.00031222 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00031211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86278 -0.02472 0.00000 -0.00522 -0.00517 2.85762 R2 2.06489 -0.00038 0.00000 0.00324 0.00324 2.06813 R3 2.93908 -0.01230 0.00000 -0.00309 -0.00337 2.93571 R4 3.68030 -0.05440 0.00000 -0.03352 -0.03337 3.64693 R5 2.86284 -0.01820 0.00000 -0.01841 -0.01844 2.84440 R6 2.06488 -0.00200 0.00000 -0.00145 -0.00145 2.06343 R7 2.93913 0.00112 0.00000 -0.00813 -0.00802 2.93111 R8 4.06688 -0.05179 0.00000 0.25417 0.25417 4.32106 R9 2.53015 0.01220 0.00000 0.00208 0.00210 2.53226 R10 2.05331 0.00042 0.00000 0.00052 0.00052 2.05382 R11 2.05330 -0.00026 0.00000 -0.00033 -0.00033 2.05297 R12 2.07136 0.00047 0.00000 -0.00270 -0.00366 2.06770 R13 2.06744 0.00148 0.00000 0.00151 0.00151 2.06895 R14 2.93906 0.00544 0.00000 0.00103 0.00125 2.94030 R15 7.60754 -0.01199 0.00000 0.12436 0.12467 7.73221 R16 2.06746 -0.00015 0.00000 -0.00054 -0.00054 2.06692 R17 2.07145 0.00004 0.00000 0.00019 0.00019 2.07163 R18 2.87364 -0.01154 0.00000 -0.01572 -0.01565 2.85799 R19 2.63236 -0.00124 0.00000 0.00890 0.00873 2.64109 R20 2.26318 0.00405 0.00000 0.00026 0.00026 2.26344 R21 2.90960 -0.00995 0.00000 -0.00752 -0.00753 2.90207 R22 2.06816 0.00694 0.00000 -0.00098 -0.00125 2.06691 R23 2.87364 -0.00607 0.00000 0.00145 0.00149 2.87513 R24 2.06813 -0.00290 0.00000 -0.00142 -0.00142 2.06671 R25 2.63238 -0.00317 0.00000 -0.00511 -0.00530 2.62708 R26 2.26317 0.00215 0.00000 0.00069 0.00069 2.26386 A1 1.97454 -0.00106 0.00000 -0.00965 -0.00940 1.96514 A2 1.87917 0.01314 0.00000 0.00725 0.00628 1.88545 A3 2.03570 -0.01731 0.00000 0.02141 0.02136 2.05706 A4 1.93524 -0.00136 0.00000 -0.01262 -0.01237 1.92286 A5 1.63759 0.01400 0.00000 -0.02084 -0.02098 1.61660 A6 1.99396 -0.00808 0.00000 0.00897 0.00901 2.00298 A7 1.97426 0.00408 0.00000 0.01471 0.01455 1.98881 A8 1.87891 0.00468 0.00000 0.01117 0.01003 1.88894 A9 1.82617 -0.00720 0.00000 -0.03168 -0.03145 1.79471 A10 1.93541 0.00365 0.00000 0.01556 0.01566 1.95107 A11 2.01538 -0.00658 0.00000 0.01358 0.01351 2.02889 A12 1.82175 0.00138 0.00000 -0.02810 -0.02792 1.79383 A13 1.99796 0.00467 0.00000 0.00580 0.00607 2.00402 A14 2.11927 -0.00324 0.00000 -0.00253 -0.00267 2.11661 A15 2.16584 -0.00143 0.00000 -0.00324 -0.00338 2.16246 A16 1.99790 -0.00187 0.00000 0.00607 0.00641 2.00431 A17 2.11934 -0.00108 0.00000 -0.00200 -0.00217 2.11717 A18 2.16583 0.00291 0.00000 -0.00402 -0.00420 2.16163 A19 1.91798 0.00357 0.00000 0.00776 0.00762 1.92560 A20 1.89723 0.00118 0.00000 -0.00011 -0.00020 1.89703 A21 1.91127 -0.00208 0.00000 0.00160 0.00211 1.91338 A22 1.85971 -0.00185 0.00000 -0.00392 -0.00369 1.85602 A23 1.94233 -0.00048 0.00000 -0.00396 -0.00433 1.93800 A24 1.93433 -0.00022 0.00000 -0.00131 -0.00151 1.93283 A25 1.23142 -0.00671 0.00000 -0.00494 -0.00567 1.22575 A26 1.91130 0.00208 0.00000 0.00775 0.00772 1.91902 A27 1.89748 -0.00691 0.00000 -0.00391 -0.00392 1.89357 A28 1.91773 0.00398 0.00000 0.00031 0.00034 1.91807 A29 1.93442 0.00185 0.00000 0.00058 0.00047 1.93489 A30 1.94231 -0.00203 0.00000 -0.00558 -0.00545 1.93686 A31 1.85960 0.00087 0.00000 0.00059 0.00058 1.86018 A32 1.91654 -0.00519 0.00000 -0.00628 -0.00614 1.91040 A33 2.24894 0.00576 0.00000 0.00898 0.00889 2.25783 A34 2.11766 -0.00059 0.00000 -0.00279 -0.00287 2.11479 A35 1.95681 -0.00644 0.00000 0.00205 0.00269 1.95950 A36 2.01509 -0.01075 0.00000 -0.02297 -0.02354 1.99155 A37 1.82023 0.00326 0.00000 -0.02301 -0.02311 1.79712 A38 1.82385 0.00944 0.00000 0.01090 0.01082 1.83467 A39 1.87944 0.00367 0.00000 0.02292 0.02315 1.90259 A40 1.96749 0.00126 0.00000 0.01396 0.01303 1.98052 A41 1.63726 0.02097 0.00000 0.00220 0.00221 1.63947 A42 2.11556 -0.01093 0.00000 0.00061 0.00097 2.11652 A43 2.01575 -0.01054 0.00000 -0.00963 -0.00996 2.00579 A44 1.82391 -0.00631 0.00000 -0.00566 -0.00573 1.81819 A45 1.96755 -0.00247 0.00000 -0.00028 -0.00015 1.96740 A46 1.87974 0.01051 0.00000 0.01118 0.01113 1.89086 A47 1.91649 0.00341 0.00000 0.00077 0.00088 1.91737 A48 2.24896 -0.00187 0.00000 -0.00364 -0.00370 2.24526 A49 2.11768 -0.00151 0.00000 0.00293 0.00287 2.12055 A50 1.94396 -0.00135 0.00000 0.00023 0.00010 1.94406 A51 0.52394 -0.00771 0.00000 0.02693 0.02740 0.55134 D1 -3.12631 -0.00219 0.00000 -0.03393 -0.03399 3.12289 D2 0.03098 -0.00033 0.00000 -0.03723 -0.03720 -0.00622 D3 1.01224 -0.00916 0.00000 -0.01676 -0.01667 0.99558 D4 -2.11365 -0.00730 0.00000 -0.02006 -0.01987 -2.13352 D5 -1.25556 0.00448 0.00000 -0.05384 -0.05424 -1.30980 D6 1.90173 0.00633 0.00000 -0.05715 -0.05744 1.84429 D7 -0.95892 0.00900 0.00000 0.02587 0.02598 -0.93294 D8 1.15691 0.00826 0.00000 0.02889 0.02883 1.18574 D9 -3.09736 0.00757 0.00000 0.02754 0.02749 -3.06987 D10 -3.12750 0.00229 0.00000 0.04115 0.04139 -3.08611 D11 -1.01167 0.00155 0.00000 0.04417 0.04424 -0.96743 D12 1.01725 0.00086 0.00000 0.04283 0.04290 1.06015 D13 1.33205 -0.00976 0.00000 0.06889 0.06916 1.40120 D14 -2.83531 -0.01050 0.00000 0.07192 0.07201 -2.76330 D15 -0.80639 -0.01118 0.00000 0.07057 0.07067 -0.73572 D16 1.04989 -0.00053 0.00000 0.02065 0.02093 1.07082 D17 2.96101 0.00273 0.00000 0.01548 0.01578 2.97679 D18 -0.99980 -0.00627 0.00000 0.02283 0.02304 -0.97677 D19 3.11457 0.00071 0.00000 0.00414 0.00422 3.11878 D20 -1.25750 0.00397 0.00000 -0.00103 -0.00093 -1.25843 D21 1.06487 -0.00503 0.00000 0.00632 0.00632 1.07120 D22 -1.16228 0.00427 0.00000 -0.01861 -0.01840 -1.18067 D23 0.74884 0.00753 0.00000 -0.02378 -0.02354 0.72530 D24 3.07122 -0.00147 0.00000 -0.01643 -0.01629 3.05493 D25 3.12650 -0.00484 0.00000 -0.02074 -0.02080 3.10570 D26 -0.03091 -0.00450 0.00000 -0.01911 -0.01923 -0.05014 D27 -1.01220 0.00581 0.00000 0.01662 0.01675 -0.99545 D28 2.11357 0.00614 0.00000 0.01824 0.01833 2.13189 D29 0.91875 0.00607 0.00000 -0.02436 -0.02417 0.89458 D30 -2.23866 0.00640 0.00000 -0.02274 -0.02260 -2.26126 D31 3.09842 -0.00580 0.00000 -0.00570 -0.00597 3.09245 D32 -1.15572 -0.00536 0.00000 -0.00616 -0.00626 -1.16199 D33 0.95982 -0.00617 0.00000 -0.00686 -0.00694 0.95288 D34 -1.01661 0.00482 0.00000 0.03029 0.03010 -0.98650 D35 1.01243 0.00527 0.00000 0.02983 0.02980 1.04224 D36 3.12798 0.00446 0.00000 0.02913 0.02913 -3.12608 D37 1.16445 -0.00017 0.00000 0.03771 0.03737 1.20182 D38 -3.08970 0.00027 0.00000 0.03725 0.03707 -3.05262 D39 -0.97415 -0.00054 0.00000 0.03655 0.03640 -0.93776 D40 -3.01503 -0.00228 0.00000 0.00855 0.00828 -3.00676 D41 -0.92896 -0.00264 0.00000 0.00771 0.00743 -0.92153 D42 1.23965 -0.00539 0.00000 -0.00625 -0.00697 1.23268 D43 1.08619 0.00227 0.00000 0.00499 0.00502 1.09121 D44 -3.11093 0.00192 0.00000 0.00416 0.00418 -3.10675 D45 -0.94231 -0.00084 0.00000 -0.00980 -0.01023 -0.95254 D46 -1.04307 0.00062 0.00000 -0.00247 -0.00243 -1.04550 D47 1.04300 0.00026 0.00000 -0.00330 -0.00327 1.03972 D48 -3.07157 -0.00249 0.00000 -0.01726 -0.01768 -3.08925 D49 -0.00017 0.00373 0.00000 -0.00644 -0.00638 -0.00655 D50 3.12525 0.00178 0.00000 -0.00300 -0.00306 3.12219 D51 -3.12546 0.00341 0.00000 -0.00812 -0.00801 -3.13347 D52 -0.00004 0.00145 0.00000 -0.00469 -0.00469 -0.00473 D53 -0.51953 0.00454 0.00000 -0.04595 -0.04602 -0.56555 D54 -2.57204 0.00231 0.00000 -0.04768 -0.04769 -2.61973 D55 1.60059 0.00402 0.00000 -0.04130 -0.04106 1.55953 D56 -0.00066 -0.00513 0.00000 -0.00981 -0.00994 -0.01060 D57 -2.09402 0.00094 0.00000 -0.01031 -0.01035 -2.10437 D58 2.12306 -0.00004 0.00000 -0.00784 -0.00789 2.11517 D59 -2.12469 -0.00790 0.00000 -0.01805 -0.01810 -2.14279 D60 2.06514 -0.00183 0.00000 -0.01855 -0.01852 2.04662 D61 -0.00097 -0.00281 0.00000 -0.01608 -0.01605 -0.01702 D62 2.09230 -0.00514 0.00000 -0.00975 -0.00977 2.08253 D63 -0.00105 0.00093 0.00000 -0.01025 -0.01019 -0.01124 D64 -2.06716 -0.00005 0.00000 -0.00778 -0.00773 -2.07489 D65 -1.55600 0.00414 0.00000 -0.04221 -0.04125 -1.59724 D66 2.19196 -0.00847 0.00000 -0.01859 -0.01892 2.17304 D67 -0.00287 0.00231 0.00000 0.00117 0.00123 -0.00164 D68 -2.09879 -0.00581 0.00000 -0.03169 -0.03168 -2.13047 D69 -0.93946 -0.00584 0.00000 -0.00907 -0.00933 -0.94879 D70 -3.13429 0.00493 0.00000 0.01069 0.01082 -3.12347 D71 1.05297 -0.00319 0.00000 -0.02217 -0.02209 1.03088 D72 0.00508 -0.00098 0.00000 0.00454 0.00449 0.00957 D73 3.13740 -0.00332 0.00000 -0.00405 -0.00410 3.13330 D74 -0.00028 -0.00050 0.00000 -0.00207 -0.00205 -0.00234 D75 -2.15785 0.00527 0.00000 -0.00207 -0.00242 -2.16027 D76 2.08903 -0.00226 0.00000 -0.01189 -0.01219 2.07683 D77 2.15744 -0.00841 0.00000 -0.00576 -0.00543 2.15201 D78 -0.00013 -0.00264 0.00000 -0.00577 -0.00579 -0.00592 D79 -2.03644 -0.01017 0.00000 -0.01559 -0.01557 -2.05201 D80 -2.08986 0.00225 0.00000 0.03509 0.03608 -2.05378 D81 2.03576 0.00802 0.00000 0.03509 0.03572 2.07147 D82 -0.00055 0.00048 0.00000 0.02526 0.02594 0.02539 D83 -1.51448 0.01028 0.00000 -0.05428 -0.05269 -1.56716 D84 2.76616 -0.00409 0.00000 -0.08903 -0.08814 2.67802 D85 -1.80692 -0.01490 0.00000 0.00969 0.00956 -1.79736 D86 1.32438 -0.01053 0.00000 0.01600 0.01589 1.34028 D87 0.00310 0.00225 0.00000 0.00878 0.00876 0.01186 D88 3.13440 0.00663 0.00000 0.01509 0.01510 -3.13369 D89 2.09927 0.00120 0.00000 0.01093 0.01098 2.11025 D90 -1.05261 0.00558 0.00000 0.01724 0.01731 -1.03530 D91 -0.00517 -0.00087 0.00000 -0.00853 -0.00849 -0.01367 D92 -3.13739 -0.00485 0.00000 -0.01423 -0.01425 3.13155 Item Value Threshold Converged? Maximum Force 0.054402 0.000450 NO RMS Force 0.008541 0.000300 NO Maximum Displacement 0.145303 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy= 1.179430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096524 -1.266477 -0.051575 2 6 0 -1.181812 1.338856 -0.005960 3 6 0 -2.361382 0.682809 -0.672162 4 6 0 -2.322529 -0.656477 -0.693070 5 1 0 -1.111429 -2.360587 -0.072308 6 1 0 -1.210597 2.430170 -0.028187 7 1 0 -3.176217 1.272109 -1.084448 8 1 0 -3.104338 -1.277988 -1.120537 9 6 0 -1.078598 0.795053 1.442992 10 1 0 -0.200402 1.213083 1.944241 11 1 0 -1.949769 1.139218 2.009816 12 6 0 -1.018510 -0.759473 1.414800 13 1 0 -1.851813 -1.191714 1.976134 14 1 0 -0.099615 -1.125290 1.887662 15 6 0 1.917601 0.726666 -0.400960 16 6 0 0.600931 0.352939 -1.044401 17 6 0 0.567406 -1.182290 -1.025568 18 6 0 1.884706 -1.575748 -0.373859 19 8 0 2.602110 -0.434867 -0.032744 20 1 0 0.563565 0.777237 -2.051818 21 1 0 0.536635 -1.616528 -2.028850 22 8 0 2.374689 1.811690 -0.180905 23 8 0 2.310010 -2.672978 -0.149442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.607128 0.000000 3 C 2.405143 1.505193 0.000000 4 C 1.512185 2.398897 1.340013 0.000000 5 H 1.094408 3.700707 3.344318 2.180848 0.000000 6 H 3.698481 1.091920 2.189127 3.347514 4.791986 7 H 3.440403 2.268313 1.086835 2.145089 4.299332 8 H 2.274671 3.433112 2.144237 1.086383 2.498497 9 C 2.546361 1.551075 2.476289 2.866542 3.500753 10 H 3.306741 2.186840 3.434616 3.867051 4.203279 11 H 3.280964 2.166325 2.751497 3.266353 4.157726 12 C 1.553511 2.539332 2.870347 2.480764 2.187165 13 H 2.165099 3.283501 3.284352 2.762734 2.471952 14 H 2.185041 3.290740 3.864908 3.438213 2.528085 15 C 3.630377 3.183892 4.287793 4.469577 4.337530 16 C 2.547462 2.286606 3.003776 3.112712 3.352665 17 C 1.929873 3.233503 3.490170 2.956139 2.261763 18 C 3.014506 4.246622 4.818644 4.318308 3.111869 19 O 3.791019 4.179100 5.127798 4.973652 4.183340 20 H 3.306604 2.747234 3.235379 3.497323 4.070626 21 H 2.588312 3.972334 3.940312 3.298610 2.664169 22 O 4.641245 3.592058 4.893472 5.330856 5.438079 23 O 3.686773 5.320547 5.775504 5.081558 3.436537 6 7 8 9 10 6 H 0.000000 7 H 2.514052 0.000000 8 H 4.304639 2.551366 0.000000 9 C 2.203497 3.318967 3.869470 0.000000 10 H 2.528294 4.246401 4.902157 1.094179 0.000000 11 H 2.523170 3.331112 4.120075 1.094841 1.752154 12 C 3.506128 3.876760 3.323773 1.555942 2.200133 13 H 4.188855 4.146280 3.341501 2.197577 2.917400 14 H 4.188801 4.903718 4.254520 2.200876 2.341227 15 C 3.581412 5.168331 5.454934 3.518814 3.197266 16 C 2.937552 3.887586 4.049041 3.033712 3.211536 17 C 4.148003 4.476858 3.674218 3.565530 3.891929 18 C 5.074226 5.850485 5.053390 4.207472 4.183162 19 O 4.769192 6.116283 5.870068 4.151881 3.805034 20 H 3.158310 3.894441 4.306361 3.861439 4.091710 21 H 4.840582 4.798061 3.767801 4.525305 4.933090 22 O 3.641444 5.649787 6.359933 3.949150 3.392001 23 O 6.200927 6.821777 5.674873 5.103504 5.078105 11 12 13 14 15 11 H 0.000000 12 C 2.196887 0.000000 13 H 2.333232 1.093765 0.000000 14 H 2.926771 1.096262 1.755687 0.000000 15 C 4.575871 3.758503 4.851726 3.568850 0.000000 16 C 4.056174 3.147653 4.186351 3.357517 1.512385 17 C 4.575929 2.940970 3.855246 2.989160 2.420181 18 C 5.268410 3.506319 4.430748 3.042190 2.302808 19 O 5.231577 3.912754 4.944273 3.385847 1.397603 20 H 4.790067 4.108756 5.092662 4.424807 2.135721 21 H 5.485177 3.874500 4.682419 3.998149 3.169803 22 O 4.894120 4.546532 5.615743 4.361995 1.197761 23 O 6.110725 4.145770 4.902345 3.514459 3.431446 16 17 18 19 20 16 C 0.000000 17 C 1.535711 0.000000 18 C 2.411957 1.521452 0.000000 19 O 2.376722 2.384191 1.390193 0.000000 20 H 1.093761 2.212001 3.177656 3.114727 0.000000 21 H 2.202742 1.093656 2.134937 3.105954 2.394026 22 O 2.453528 3.597728 3.428126 2.262894 2.801889 23 O 3.588604 2.454877 1.197982 2.260107 4.309651 21 22 23 21 H 0.000000 22 O 4.306509 0.000000 23 O 2.791616 4.485245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065670 -1.320638 -0.002641 2 6 0 -1.729765 1.198429 -0.104603 3 6 0 -2.666268 0.271454 -0.832122 4 6 0 -2.329971 -1.024527 -0.777603 5 1 0 -0.835863 -2.390007 0.034310 6 1 0 -1.997290 2.253791 -0.187850 7 1 0 -3.548611 0.647766 -1.343075 8 1 0 -2.910665 -1.820223 -1.235741 9 6 0 -1.646284 0.740644 1.375025 10 1 0 -0.933958 1.362410 1.925685 11 1 0 -2.621678 0.898303 1.846648 12 6 0 -1.241018 -0.760368 1.435673 13 1 0 -2.007189 -1.350329 1.946799 14 1 0 -0.312906 -0.893595 2.003695 15 6 0 1.451379 1.287877 -0.202018 16 6 0 0.317131 0.605645 -0.933694 17 6 0 0.622815 -0.896110 -0.835230 18 6 0 1.926800 -0.960454 -0.054014 19 8 0 2.338134 0.323538 0.284818 20 1 0 0.282239 0.976676 -1.962009 21 1 0 0.784072 -1.359396 -1.812699 22 8 0 1.633887 2.454750 -0.002692 23 8 0 2.561348 -1.925426 0.264323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610298 0.7120189 0.5680749 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.5549849046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.50D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002016 0.001813 -0.006073 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.628291752 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008643774 -0.051252850 -0.009158248 2 6 -0.004565037 -0.025795266 -0.002950944 3 6 0.024533890 0.014606056 0.005217819 4 6 0.026349982 -0.012090325 -0.002892790 5 1 -0.010365277 0.000862096 0.005340148 6 1 0.013032571 -0.001433977 -0.008402602 7 1 0.001119066 0.000977253 -0.001949016 8 1 0.002457622 -0.001364737 -0.002054047 9 6 0.013397526 -0.001187524 -0.011105644 10 1 0.001132900 0.000666242 -0.000604581 11 1 -0.002003166 0.001369464 -0.001072165 12 6 0.017620801 0.006402246 -0.012876377 13 1 -0.001094000 -0.001621728 -0.003025531 14 1 -0.000062341 0.000645182 0.000651420 15 6 -0.018462601 0.003156829 0.001332528 16 6 0.003128409 0.005296880 -0.001251384 17 6 -0.041211814 0.062646207 0.021541275 18 6 -0.015479148 0.001058331 0.013010984 19 8 -0.001648695 -0.003685550 0.000359695 20 1 -0.008487191 0.006545463 0.005705003 21 1 -0.014614441 -0.006216662 0.005902600 22 8 0.004480115 0.002569316 0.000621337 23 8 0.002097055 -0.002152944 -0.002339482 ------------------------------------------------------------------- Cartesian Forces: Max 0.062646207 RMS 0.014139595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051054600 RMS 0.008231005 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01149 -0.00398 0.00015 0.00093 0.00551 Eigenvalues --- 0.00696 0.01066 0.01163 0.01265 0.01426 Eigenvalues --- 0.01845 0.02220 0.02425 0.02708 0.03144 Eigenvalues --- 0.03277 0.03487 0.03733 0.03812 0.04011 Eigenvalues --- 0.04189 0.04276 0.04541 0.04743 0.04922 Eigenvalues --- 0.05310 0.05631 0.06624 0.06994 0.07230 Eigenvalues --- 0.07975 0.09068 0.10424 0.10758 0.11316 Eigenvalues --- 0.13781 0.14270 0.14855 0.15118 0.18393 Eigenvalues --- 0.20703 0.21066 0.21880 0.22534 0.22727 Eigenvalues --- 0.23774 0.26067 0.29183 0.29653 0.29883 Eigenvalues --- 0.31761 0.32784 0.33404 0.33906 0.34105 Eigenvalues --- 0.34320 0.34337 0.34763 0.36146 0.36235 Eigenvalues --- 0.53268 0.93321 0.943631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D14 D15 1 0.68202 0.37034 0.25086 0.17300 0.17135 D13 A5 D6 D5 D86 1 0.16700 -0.12697 -0.11850 -0.11436 0.11180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00399 -0.00399 -0.07396 -0.01149 2 R2 -0.00132 0.00132 -0.01096 -0.00398 3 R3 0.00710 -0.00710 -0.00328 0.00015 4 R4 -0.37034 0.37034 0.00142 0.00093 5 R5 0.01517 -0.01517 0.00511 0.00551 6 R6 0.00073 -0.00073 -0.00199 0.00696 7 R7 0.00957 -0.00957 -0.00331 0.01066 8 R8 -0.68202 0.68202 0.00591 0.01163 9 R9 -0.00059 0.00059 0.00066 0.01265 10 R10 -0.00025 0.00025 -0.00087 0.01426 11 R11 0.00012 -0.00012 0.00571 0.01845 12 R12 0.01602 -0.01602 0.00824 0.02220 13 R13 -0.00085 0.00085 0.00363 0.02425 14 R14 0.00298 -0.00298 -0.00585 0.02708 15 R15 -0.25086 0.25086 -0.00336 0.03144 16 R16 0.00019 -0.00019 0.00197 0.03277 17 R17 -0.00023 0.00023 0.00002 0.03487 18 R18 0.00725 -0.00725 -0.00591 0.03733 19 R19 -0.00756 0.00756 -0.00248 0.03812 20 R20 -0.00012 0.00012 -0.00504 0.04011 21 R21 0.00505 -0.00505 -0.00198 0.04189 22 R22 0.00810 -0.00810 -0.00420 0.04276 23 R23 0.00192 -0.00192 -0.00527 0.04541 24 R24 0.00085 -0.00085 -0.00224 0.04743 25 R25 -0.00013 0.00013 -0.00127 0.04922 26 R26 -0.00031 0.00031 0.00512 0.05310 27 A1 -0.00609 0.00609 0.01121 0.05631 28 A2 0.00412 -0.00412 0.00492 0.06624 29 A3 -0.09244 0.09244 -0.00841 0.06994 30 A4 -0.00156 0.00156 0.00431 0.07230 31 A5 0.12697 -0.12697 -0.00433 0.07975 32 A6 -0.01373 0.01373 0.00947 0.09068 33 A7 -0.00912 0.00912 -0.00196 0.10424 34 A8 0.00178 -0.00178 0.00128 0.10758 35 A9 0.02341 -0.02341 -0.00341 0.11316 36 A10 -0.01539 0.01539 -0.00204 0.13781 37 A11 -0.05358 0.05358 0.00738 0.14270 38 A12 0.06369 -0.06369 0.01507 0.14855 39 A13 -0.00619 0.00619 0.00375 0.15118 40 A14 0.00254 -0.00254 0.00144 0.18393 41 A15 0.00364 -0.00364 0.00191 0.20703 42 A16 -0.01133 0.01133 -0.00192 0.21066 43 A17 0.00477 -0.00477 -0.00212 0.21880 44 A18 0.00651 -0.00651 0.00093 0.22534 45 A19 0.00235 -0.00235 -0.00594 0.22727 46 A20 -0.00331 0.00331 0.00212 0.23774 47 A21 -0.00640 0.00640 -0.01178 0.26067 48 A22 0.00050 -0.00050 0.00699 0.29183 49 A23 0.00504 -0.00504 0.00051 0.29653 50 A24 0.00194 -0.00194 -0.00134 0.29883 51 A25 -0.02796 0.02796 0.00180 0.31761 52 A26 -0.01040 0.01040 -0.00284 0.32784 53 A27 0.00326 -0.00326 -0.00026 0.33404 54 A28 0.00225 -0.00225 0.00052 0.33906 55 A29 -0.00137 0.00137 -0.00093 0.34105 56 A30 0.00777 -0.00777 -0.00078 0.34320 57 A31 -0.00120 0.00120 -0.00131 0.34337 58 A32 0.00373 -0.00373 -0.00088 0.34763 59 A33 -0.00437 0.00437 -0.00058 0.36146 60 A34 0.00073 -0.00073 0.00000 0.36235 61 A35 -0.01003 0.01003 0.00672 0.53268 62 A36 -0.03155 0.03155 0.00098 0.93321 63 A37 0.07168 -0.07168 0.00159 0.94363 64 A38 -0.00317 0.00317 0.000001000.00000 65 A39 -0.01562 0.01562 0.000001000.00000 66 A40 -0.01228 0.01228 0.000001000.00000 67 A41 0.10882 -0.10882 0.000001000.00000 68 A42 -0.06718 0.06718 0.000001000.00000 69 A43 -0.01150 0.01150 0.000001000.00000 70 A44 -0.00270 0.00270 0.000001000.00000 71 A45 -0.01110 0.01110 0.000001000.00000 72 A46 0.00105 -0.00105 0.000001000.00000 73 A47 0.00390 -0.00390 0.000001000.00000 74 A48 -0.00048 0.00048 0.000001000.00000 75 A49 -0.00343 0.00343 0.000001000.00000 76 A50 -0.00172 0.00172 0.000001000.00000 77 A51 -0.08924 0.08924 0.000001000.00000 78 D1 0.01082 -0.01082 0.000001000.00000 79 D2 0.01495 -0.01495 0.000001000.00000 80 D3 0.01384 -0.01384 0.000001000.00000 81 D4 0.01798 -0.01798 0.000001000.00000 82 D5 0.11436 -0.11436 0.000001000.00000 83 D6 0.11850 -0.11850 0.000001000.00000 84 D7 -0.02767 0.02767 0.000001000.00000 85 D8 -0.03367 0.03367 0.000001000.00000 86 D9 -0.03202 0.03202 0.000001000.00000 87 D10 -0.02183 0.02183 0.000001000.00000 88 D11 -0.02783 0.02783 0.000001000.00000 89 D12 -0.02618 0.02618 0.000001000.00000 90 D13 -0.16700 0.16700 0.000001000.00000 91 D14 -0.17300 0.17300 0.000001000.00000 92 D15 -0.17135 0.17135 0.000001000.00000 93 D16 -0.04694 0.04694 0.000001000.00000 94 D17 0.00328 -0.00328 0.000001000.00000 95 D18 -0.09134 0.09134 0.000001000.00000 96 D19 -0.00558 0.00558 0.000001000.00000 97 D20 0.04465 -0.04465 0.000001000.00000 98 D21 -0.04997 0.04997 0.000001000.00000 99 D22 0.05569 -0.05569 0.000001000.00000 100 D23 0.10592 -0.10592 0.000001000.00000 101 D24 0.01129 -0.01129 0.000001000.00000 102 D25 0.00941 -0.00941 0.000001000.00000 103 D26 0.00871 -0.00871 0.000001000.00000 104 D27 -0.01581 0.01581 0.000001000.00000 105 D28 -0.01651 0.01651 0.000001000.00000 106 D29 0.06532 -0.06532 0.000001000.00000 107 D30 0.06462 -0.06462 0.000001000.00000 108 D31 0.00524 -0.00524 0.000001000.00000 109 D32 0.00524 -0.00524 0.000001000.00000 110 D33 0.00165 -0.00165 0.000001000.00000 111 D34 -0.01597 0.01597 0.000001000.00000 112 D35 -0.01597 0.01597 0.000001000.00000 113 D36 -0.01956 0.01956 0.000001000.00000 114 D37 -0.04822 0.04822 0.000001000.00000 115 D38 -0.04822 0.04822 0.000001000.00000 116 D39 -0.05181 0.05181 0.000001000.00000 117 D40 -0.00008 0.00008 0.000001000.00000 118 D41 -0.03454 0.03454 0.000001000.00000 119 D42 -0.01841 0.01841 0.000001000.00000 120 D43 0.02726 -0.02726 0.000001000.00000 121 D44 -0.00720 0.00720 0.000001000.00000 122 D45 0.00893 -0.00893 0.000001000.00000 123 D46 0.03141 -0.03141 0.000001000.00000 124 D47 -0.00305 0.00305 0.000001000.00000 125 D48 0.01308 -0.01308 0.000001000.00000 126 D49 0.00797 -0.00797 0.000001000.00000 127 D50 0.00369 -0.00369 0.000001000.00000 128 D51 0.00870 -0.00870 0.000001000.00000 129 D52 0.00443 -0.00443 0.000001000.00000 130 D53 0.09485 -0.09485 0.000001000.00000 131 D54 0.09727 -0.09727 0.000001000.00000 132 D55 0.09175 -0.09175 0.000001000.00000 133 D56 0.01437 -0.01437 0.000001000.00000 134 D57 0.01793 -0.01793 0.000001000.00000 135 D58 0.01534 -0.01534 0.000001000.00000 136 D59 0.01241 -0.01241 0.000001000.00000 137 D60 0.01597 -0.01597 0.000001000.00000 138 D61 0.01338 -0.01338 0.000001000.00000 139 D62 0.00737 -0.00737 0.000001000.00000 140 D63 0.01093 -0.01093 0.000001000.00000 141 D64 0.00834 -0.00834 0.000001000.00000 142 D65 0.09472 -0.09472 0.000001000.00000 143 D66 -0.04760 0.04760 0.000001000.00000 144 D67 -0.00015 0.00015 0.000001000.00000 145 D68 0.02456 -0.02456 0.000001000.00000 146 D69 -0.05291 0.05291 0.000001000.00000 147 D70 -0.00545 0.00545 0.000001000.00000 148 D71 0.01925 -0.01925 0.000001000.00000 149 D72 -0.00166 0.00166 0.000001000.00000 150 D73 0.00306 -0.00306 0.000001000.00000 151 D74 0.00210 -0.00210 0.000001000.00000 152 D75 0.03609 -0.03609 0.000001000.00000 153 D76 0.04201 -0.04201 0.000001000.00000 154 D77 -0.03232 0.03232 0.000001000.00000 155 D78 0.00168 -0.00168 0.000001000.00000 156 D79 0.00759 -0.00759 0.000001000.00000 157 D80 -0.06020 0.06020 0.000001000.00000 158 D81 -0.02621 0.02621 0.000001000.00000 159 D82 -0.02029 0.02029 0.000001000.00000 160 D83 0.08977 -0.08977 0.000001000.00000 161 D84 0.11147 -0.11147 0.000001000.00000 162 D85 -0.10830 0.10830 0.000001000.00000 163 D86 -0.11180 0.11180 0.000001000.00000 164 D87 -0.00271 0.00271 0.000001000.00000 165 D88 -0.00622 0.00622 0.000001000.00000 166 D89 -0.01651 0.01651 0.000001000.00000 167 D90 -0.02001 0.02001 0.000001000.00000 168 D91 0.00278 -0.00278 0.000001000.00000 169 D92 0.00598 -0.00598 0.000001000.00000 RFO step: Lambda0=6.843696303D-02 Lambda=-2.22167393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.03455287 RMS(Int)= 0.00318307 Iteration 2 RMS(Cart)= 0.00448833 RMS(Int)= 0.00029499 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00029492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85762 -0.02475 0.00000 -0.00444 -0.00439 2.85322 R2 2.06813 -0.00082 0.00000 0.00374 0.00374 2.07187 R3 2.93571 -0.01105 0.00000 -0.00252 -0.00282 2.93289 R4 3.64693 -0.05105 0.00000 -0.07060 -0.07050 3.57643 R5 2.84440 -0.01849 0.00000 -0.02020 -0.02023 2.82418 R6 2.06343 -0.00160 0.00000 -0.00150 -0.00150 2.06193 R7 2.93111 0.00033 0.00000 -0.00894 -0.00872 2.92238 R8 4.32106 -0.04612 0.00000 0.24709 0.24706 4.56812 R9 2.53226 0.01404 0.00000 0.00298 0.00300 2.53526 R10 2.05382 0.00043 0.00000 0.00055 0.00055 2.05437 R11 2.05297 -0.00018 0.00000 -0.00032 -0.00032 2.05265 R12 2.06770 0.00205 0.00000 -0.00337 -0.00416 2.06354 R13 2.06895 0.00147 0.00000 0.00166 0.00166 2.07061 R14 2.94030 0.00574 0.00000 0.00150 0.00173 2.94203 R15 7.73221 -0.01154 0.00000 0.11716 0.11740 7.84962 R16 2.06692 -0.00008 0.00000 -0.00066 -0.00066 2.06625 R17 2.07163 0.00001 0.00000 0.00028 0.00028 2.07192 R18 2.85799 -0.01105 0.00000 -0.01702 -0.01695 2.84104 R19 2.64109 -0.00134 0.00000 0.01023 0.01008 2.65116 R20 2.26344 0.00415 0.00000 0.00026 0.00026 2.26370 R21 2.90207 -0.01173 0.00000 -0.01010 -0.01014 2.89193 R22 2.06691 0.00611 0.00000 -0.00188 -0.00210 2.06481 R23 2.87513 -0.00552 0.00000 0.00224 0.00228 2.87740 R24 2.06671 -0.00253 0.00000 -0.00137 -0.00137 2.06534 R25 2.62708 -0.00366 0.00000 -0.00611 -0.00629 2.62080 R26 2.26386 0.00228 0.00000 0.00071 0.00071 2.26457 A1 1.96514 -0.00138 0.00000 -0.01148 -0.01133 1.95381 A2 1.88545 0.01333 0.00000 0.00586 0.00495 1.89040 A3 2.05706 -0.01734 0.00000 0.01842 0.01847 2.07554 A4 1.92286 -0.00123 0.00000 -0.01389 -0.01366 1.90920 A5 1.61660 0.01422 0.00000 -0.01099 -0.01115 1.60545 A6 2.00298 -0.00782 0.00000 0.00614 0.00630 2.00928 A7 1.98881 0.00367 0.00000 0.01614 0.01591 2.00472 A8 1.88894 0.00530 0.00000 0.01110 0.00995 1.89888 A9 1.79471 -0.00734 0.00000 -0.03361 -0.03338 1.76133 A10 1.95107 0.00323 0.00000 0.01701 0.01703 1.96809 A11 2.02889 -0.00616 0.00000 0.01243 0.01239 2.04128 A12 1.79383 0.00099 0.00000 -0.02994 -0.02978 1.76405 A13 2.00402 0.00447 0.00000 0.00715 0.00739 2.01142 A14 2.11661 -0.00300 0.00000 -0.00295 -0.00307 2.11354 A15 2.16246 -0.00147 0.00000 -0.00419 -0.00431 2.15815 A16 2.00431 -0.00215 0.00000 0.00807 0.00838 2.01269 A17 2.11717 -0.00085 0.00000 -0.00268 -0.00284 2.11433 A18 2.16163 0.00298 0.00000 -0.00535 -0.00551 2.15613 A19 1.92560 0.00304 0.00000 0.00724 0.00709 1.93269 A20 1.89703 0.00074 0.00000 -0.00058 -0.00064 1.89639 A21 1.91338 -0.00157 0.00000 0.00332 0.00382 1.91720 A22 1.85602 -0.00161 0.00000 -0.00371 -0.00349 1.85252 A23 1.93800 -0.00008 0.00000 -0.00396 -0.00430 1.93370 A24 1.93283 -0.00044 0.00000 -0.00241 -0.00262 1.93021 A25 1.22575 -0.00574 0.00000 -0.00727 -0.00794 1.21782 A26 1.91902 0.00145 0.00000 0.00911 0.00900 1.92802 A27 1.89357 -0.00623 0.00000 -0.00332 -0.00334 1.89023 A28 1.91807 0.00385 0.00000 -0.00051 -0.00042 1.91765 A29 1.93489 0.00174 0.00000 -0.00010 -0.00017 1.93473 A30 1.93686 -0.00160 0.00000 -0.00597 -0.00584 1.93102 A31 1.86018 0.00069 0.00000 0.00049 0.00046 1.86064 A32 1.91040 -0.00468 0.00000 -0.00673 -0.00661 1.90379 A33 2.25783 0.00554 0.00000 0.00988 0.00979 2.26763 A34 2.11479 -0.00090 0.00000 -0.00332 -0.00340 2.11138 A35 1.95950 -0.00635 0.00000 0.00685 0.00742 1.96692 A36 1.99155 -0.01074 0.00000 -0.03289 -0.03346 1.95809 A37 1.79712 0.00353 0.00000 -0.02264 -0.02266 1.77445 A38 1.83467 0.00907 0.00000 0.01181 0.01175 1.84642 A39 1.90259 0.00328 0.00000 0.02477 0.02488 1.92747 A40 1.98052 0.00111 0.00000 0.01478 0.01358 1.99410 A41 1.63947 0.02094 0.00000 0.01475 0.01475 1.65422 A42 2.11652 -0.01137 0.00000 -0.00472 -0.00437 2.11215 A43 2.00579 -0.01003 0.00000 -0.01551 -0.01583 1.98996 A44 1.81819 -0.00581 0.00000 -0.00558 -0.00564 1.81255 A45 1.96740 -0.00231 0.00000 0.00091 0.00113 1.96853 A46 1.89086 0.01010 0.00000 0.01151 0.01140 1.90227 A47 1.91737 0.00334 0.00000 0.00046 0.00054 1.91791 A48 2.24526 -0.00176 0.00000 -0.00410 -0.00414 2.24112 A49 2.12055 -0.00157 0.00000 0.00366 0.00361 2.12415 A50 1.94406 -0.00194 0.00000 -0.00009 -0.00022 1.94384 A51 0.55134 -0.00721 0.00000 0.02698 0.02737 0.57870 D1 3.12289 -0.00263 0.00000 -0.03971 -0.03977 3.08312 D2 -0.00622 -0.00080 0.00000 -0.04312 -0.04306 -0.04928 D3 0.99558 -0.00943 0.00000 -0.01891 -0.01885 0.97673 D4 -2.13352 -0.00760 0.00000 -0.02232 -0.02215 -2.15567 D5 -1.30980 0.00442 0.00000 -0.05062 -0.05098 -1.36078 D6 1.84429 0.00625 0.00000 -0.05404 -0.05428 1.79001 D7 -0.93294 0.00894 0.00000 0.03056 0.03066 -0.90229 D8 1.18574 0.00804 0.00000 0.03394 0.03387 1.21961 D9 -3.06987 0.00744 0.00000 0.03236 0.03231 -3.03756 D10 -3.08611 0.00271 0.00000 0.04971 0.04994 -3.03617 D11 -0.96743 0.00181 0.00000 0.05309 0.05315 -0.91427 D12 1.06015 0.00121 0.00000 0.05151 0.05159 1.11174 D13 1.40120 -0.00994 0.00000 0.06770 0.06793 1.46913 D14 -2.76330 -0.01084 0.00000 0.07109 0.07115 -2.69215 D15 -0.73572 -0.01144 0.00000 0.06951 0.06958 -0.66614 D16 1.07082 -0.00098 0.00000 0.01974 0.01994 1.09076 D17 2.97679 0.00277 0.00000 0.02151 0.02171 2.99850 D18 -0.97677 -0.00684 0.00000 0.01538 0.01560 -0.96116 D19 3.11878 0.00057 0.00000 0.00541 0.00548 3.12427 D20 -1.25843 0.00431 0.00000 0.00718 0.00725 -1.25118 D21 1.07120 -0.00529 0.00000 0.00105 0.00115 1.07234 D22 -1.18067 0.00466 0.00000 -0.01449 -0.01425 -1.19492 D23 0.72530 0.00840 0.00000 -0.01271 -0.01248 0.71282 D24 3.05493 -0.00120 0.00000 -0.01885 -0.01858 3.03634 D25 3.10570 -0.00462 0.00000 -0.02140 -0.02149 3.08421 D26 -0.05014 -0.00434 0.00000 -0.02052 -0.02064 -0.07078 D27 -0.99545 0.00632 0.00000 0.02091 0.02107 -0.97438 D28 2.13189 0.00660 0.00000 0.02179 0.02192 2.15381 D29 0.89458 0.00617 0.00000 -0.02260 -0.02242 0.87216 D30 -2.26126 0.00645 0.00000 -0.02172 -0.02157 -2.28283 D31 3.09245 -0.00581 0.00000 -0.00652 -0.00679 3.08566 D32 -1.16199 -0.00561 0.00000 -0.00727 -0.00740 -1.16939 D33 0.95288 -0.00666 0.00000 -0.00855 -0.00868 0.94420 D34 -0.98650 0.00509 0.00000 0.03436 0.03422 -0.95228 D35 1.04224 0.00528 0.00000 0.03362 0.03361 1.07585 D36 -3.12608 0.00424 0.00000 0.03233 0.03234 -3.09374 D37 1.20182 0.00006 0.00000 0.03952 0.03917 1.24099 D38 -3.05262 0.00026 0.00000 0.03877 0.03856 -3.01406 D39 -0.93776 -0.00079 0.00000 0.03749 0.03729 -0.90047 D40 -3.00676 -0.00245 0.00000 0.01101 0.01068 -2.99607 D41 -0.92153 -0.00305 0.00000 0.00783 0.00740 -0.91413 D42 1.23268 -0.00538 0.00000 -0.00828 -0.00886 1.22382 D43 1.09121 0.00233 0.00000 0.00826 0.00827 1.09947 D44 -3.10675 0.00173 0.00000 0.00508 0.00498 -3.10177 D45 -0.95254 -0.00060 0.00000 -0.01103 -0.01128 -0.96382 D46 -1.04550 0.00113 0.00000 0.00144 0.00154 -1.04396 D47 1.03972 0.00053 0.00000 -0.00174 -0.00175 1.03798 D48 -3.08925 -0.00181 0.00000 -0.01785 -0.01800 -3.10726 D49 -0.00655 0.00351 0.00000 -0.00881 -0.00871 -0.01526 D50 3.12219 0.00159 0.00000 -0.00528 -0.00530 3.11689 D51 -3.13347 0.00323 0.00000 -0.00973 -0.00960 3.14012 D52 -0.00473 0.00132 0.00000 -0.00620 -0.00618 -0.01092 D53 -0.56555 0.00371 0.00000 -0.04769 -0.04777 -0.61331 D54 -2.61973 0.00215 0.00000 -0.04869 -0.04872 -2.66845 D55 1.55953 0.00373 0.00000 -0.04122 -0.04099 1.51853 D56 -0.01060 -0.00469 0.00000 -0.01159 -0.01177 -0.02236 D57 -2.10437 0.00103 0.00000 -0.01331 -0.01336 -2.11773 D58 2.11517 0.00008 0.00000 -0.01004 -0.01012 2.10505 D59 -2.14279 -0.00740 0.00000 -0.02034 -0.02044 -2.16323 D60 2.04662 -0.00168 0.00000 -0.02206 -0.02203 2.02459 D61 -0.01702 -0.00262 0.00000 -0.01879 -0.01879 -0.03581 D62 2.08253 -0.00506 0.00000 -0.01170 -0.01176 2.07077 D63 -0.01124 0.00066 0.00000 -0.01341 -0.01336 -0.02460 D64 -2.07489 -0.00029 0.00000 -0.01015 -0.01011 -2.08500 D65 -1.59724 0.00417 0.00000 -0.03578 -0.03495 -1.63219 D66 2.17304 -0.00878 0.00000 -0.02798 -0.02837 2.14468 D67 -0.00164 0.00223 0.00000 0.00059 0.00065 -0.00099 D68 -2.13047 -0.00605 0.00000 -0.03692 -0.03683 -2.16730 D69 -0.94879 -0.00631 0.00000 -0.01760 -0.01792 -0.96670 D70 -3.12347 0.00470 0.00000 0.01097 0.01110 -3.11237 D71 1.03088 -0.00358 0.00000 -0.02654 -0.02638 1.00450 D72 0.00957 -0.00088 0.00000 0.00525 0.00519 0.01476 D73 3.13330 -0.00302 0.00000 -0.00395 -0.00397 3.12933 D74 -0.00234 -0.00066 0.00000 -0.00342 -0.00333 -0.00567 D75 -2.16027 0.00556 0.00000 -0.00216 -0.00240 -2.16267 D76 2.07683 -0.00185 0.00000 -0.01300 -0.01319 2.06365 D77 2.15201 -0.00881 0.00000 -0.00673 -0.00642 2.14559 D78 -0.00592 -0.00260 0.00000 -0.00547 -0.00549 -0.01141 D79 -2.05201 -0.01001 0.00000 -0.01631 -0.01627 -2.06828 D80 -2.05378 0.00167 0.00000 0.03928 0.04018 -2.01361 D81 2.07147 0.00788 0.00000 0.04054 0.04111 2.11258 D82 0.02539 0.00047 0.00000 0.02970 0.03032 0.05571 D83 -1.56716 0.00965 0.00000 -0.05371 -0.05224 -1.61941 D84 2.67802 -0.00449 0.00000 -0.09373 -0.09302 2.58500 D85 -1.79736 -0.01508 0.00000 -0.00367 -0.00379 -1.80115 D86 1.34028 -0.01092 0.00000 0.00287 0.00276 1.34304 D87 0.01186 0.00224 0.00000 0.00885 0.00882 0.02068 D88 -3.13369 0.00641 0.00000 0.01539 0.01537 -3.11832 D89 2.11025 0.00138 0.00000 0.01252 0.01265 2.12290 D90 -1.03530 0.00555 0.00000 0.01906 0.01920 -1.01610 D91 -0.01367 -0.00094 0.00000 -0.00903 -0.00899 -0.02265 D92 3.13155 -0.00476 0.00000 -0.01500 -0.01500 3.11655 Item Value Threshold Converged? Maximum Force 0.051055 0.000450 NO RMS Force 0.008231 0.000300 NO Maximum Displacement 0.150917 0.001800 NO RMS Displacement 0.037340 0.001200 NO Predicted change in Energy= 5.950839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068215 -1.237442 -0.068564 2 6 0 -1.247226 1.379510 0.027033 3 6 0 -2.383235 0.694328 -0.661085 4 6 0 -2.302709 -0.644169 -0.703961 5 1 0 -1.086912 -2.333585 -0.082064 6 1 0 -1.290459 2.469633 0.009258 7 1 0 -3.211578 1.261686 -1.077979 8 1 0 -3.063964 -1.277152 -1.150826 9 6 0 -1.114675 0.809188 1.458361 10 1 0 -0.256715 1.248381 1.971615 11 1 0 -1.998273 1.102942 2.035913 12 6 0 -0.989338 -0.741517 1.399969 13 1 0 -1.793247 -1.218595 1.967138 14 1 0 -0.047312 -1.070489 1.854373 15 6 0 1.953719 0.700969 -0.422294 16 6 0 0.642907 0.339852 -1.063871 17 6 0 0.565763 -1.187980 -1.022231 18 6 0 1.873345 -1.601102 -0.360386 19 8 0 2.610445 -0.474362 -0.027917 20 1 0 0.579785 0.765235 -2.068337 21 1 0 0.513656 -1.636498 -2.017526 22 8 0 2.433636 1.777218 -0.207057 23 8 0 2.274719 -2.706638 -0.130707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624809 0.000000 3 C 2.410829 1.494489 0.000000 4 C 1.509861 2.396596 1.341602 0.000000 5 H 1.096386 3.718155 3.344245 2.172337 0.000000 6 H 3.714547 1.091126 2.189801 3.350984 4.808397 7 H 3.443626 2.256903 1.087128 2.144344 4.293253 8 H 2.270656 3.427206 2.142422 1.086215 2.483352 9 C 2.553890 1.546459 2.472749 2.863443 3.500100 10 H 3.316652 2.186253 3.429310 3.863489 4.211568 11 H 3.281955 2.162443 2.754807 3.263739 4.138373 12 C 1.552016 2.539727 2.872724 2.482125 2.177298 13 H 2.161044 3.288205 3.303773 2.779261 2.437487 14 H 2.183530 3.283513 3.859876 3.437098 2.534950 15 C 3.607582 3.302780 4.343527 4.472797 4.309259 16 C 2.531093 2.417346 3.073341 3.126418 3.332189 17 C 1.892568 3.313591 3.517115 2.936863 2.219834 18 C 2.978286 4.332679 4.845400 4.298046 3.062208 19 O 3.757191 4.280360 5.167550 4.962354 4.138851 20 H 3.275013 2.847082 3.280986 3.486648 4.040526 21 H 2.541656 4.046879 3.957860 3.262221 2.606485 22 O 4.622805 3.709679 4.957927 5.342565 5.413741 23 O 3.652069 5.396812 5.791753 5.053242 3.382618 6 7 8 9 10 6 H 0.000000 7 H 2.516331 0.000000 8 H 4.304592 2.544168 0.000000 9 C 2.210854 3.321863 3.867867 0.000000 10 H 2.531981 4.246341 4.899857 1.091978 0.000000 11 H 2.544833 3.345688 4.117748 1.095721 1.748803 12 C 3.512298 3.884764 3.331296 1.556857 2.196180 13 H 4.205843 4.175667 3.367470 2.198003 2.906359 14 H 4.181188 4.904111 4.263112 2.197561 2.331255 15 C 3.720094 5.236851 5.442505 3.600501 3.304009 16 C 3.070095 3.963210 4.045140 3.109827 3.293769 17 C 4.229381 4.502474 3.633099 3.600818 3.946573 18 C 5.168867 5.879365 5.010665 4.248012 4.253815 19 O 4.887284 6.165423 5.839890 4.211061 3.896995 20 H 3.274017 3.949899 4.276690 3.912892 4.153838 21 H 4.921687 4.812441 3.698603 4.551332 4.982895 22 O 3.794090 5.735217 6.359519 4.037476 3.502038 23 O 6.286801 6.836985 5.620108 5.135578 5.144909 11 12 13 14 15 11 H 0.000000 12 C 2.196452 0.000000 13 H 2.331588 1.093413 0.000000 14 H 2.926262 1.096412 1.755830 0.000000 15 C 4.671467 3.750065 4.840853 3.510755 0.000000 16 C 4.143284 3.147076 4.189346 3.313852 1.503414 17 C 4.601614 2.912855 3.808175 2.943556 2.419602 18 C 5.295615 3.468818 4.359768 2.979200 2.304306 19 O 5.290327 3.881838 4.891485 3.310899 1.402935 20 H 4.858529 4.094093 5.084478 4.376162 2.145060 21 H 5.499517 3.839174 4.623201 3.953056 3.175263 22 O 5.012722 4.543491 5.618591 4.302794 1.197898 23 O 6.120915 4.105940 4.812855 3.465452 3.435091 16 17 18 19 20 16 C 0.000000 17 C 1.530345 0.000000 18 C 2.403367 1.522656 0.000000 19 O 2.367984 2.382989 1.386865 0.000000 20 H 1.092652 2.215758 3.192170 3.134246 0.000000 21 H 2.198209 1.092929 2.143856 3.115385 2.403180 22 O 2.450890 3.598035 3.427898 2.265605 2.815180 23 O 3.579763 2.453909 1.198358 2.259719 4.322165 21 22 23 21 H 0.000000 22 O 4.314809 0.000000 23 O 2.794034 4.487321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026996 -1.298814 -0.021064 2 6 0 -1.828984 1.199751 -0.081139 3 6 0 -2.698540 0.240120 -0.827114 4 6 0 -2.299594 -1.040293 -0.791351 5 1 0 -0.784199 -2.367093 0.022423 6 1 0 -2.127209 2.246306 -0.160760 7 1 0 -3.593447 0.578091 -1.343606 8 1 0 -2.842506 -1.851544 -1.267778 9 6 0 -1.703961 0.723047 1.384691 10 1 0 -1.028078 1.371655 1.945854 11 1 0 -2.683496 0.813318 1.867358 12 6 0 -1.209945 -0.752924 1.420216 13 1 0 -1.928902 -1.391569 1.940586 14 1 0 -0.265206 -0.831102 1.971102 15 6 0 1.469584 1.298070 -0.215798 16 6 0 0.349806 0.612182 -0.947854 17 6 0 0.633002 -0.887224 -0.831503 18 6 0 1.931044 -0.952562 -0.038219 19 8 0 2.344724 0.328294 0.295954 20 1 0 0.285018 0.978312 -1.975298 21 1 0 0.784919 -1.365918 -1.802208 22 8 0 1.657908 2.464376 -0.017742 23 8 0 2.558694 -1.921240 0.283930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608714 0.7031343 0.5630796 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.9950040326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.56D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000519 0.001158 -0.003839 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.622372736 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008135024 -0.055203444 -0.008041848 2 6 -0.009502068 -0.024596375 0.000016750 3 6 0.023783868 0.016870556 0.005502336 4 6 0.025958860 -0.013193698 -0.002875175 5 1 -0.011230907 0.001253725 0.005597420 6 1 0.012299831 -0.000890981 -0.007864776 7 1 0.001305883 0.000914986 -0.002486075 8 1 0.002468546 -0.001201805 -0.002305429 9 6 0.013426664 -0.001404220 -0.011081296 10 1 0.002246428 0.001585700 -0.000331101 11 1 -0.002165320 0.001297659 -0.001377637 12 6 0.016539599 0.007460744 -0.011823192 13 1 -0.001058197 -0.001281017 -0.002575816 14 1 -0.000215712 0.000425757 0.000673822 15 6 -0.018440626 0.002250391 0.002264918 16 6 0.006155876 0.000289330 -0.004920583 17 6 -0.038587990 0.066820652 0.018613282 18 6 -0.014542982 0.000923148 0.012104826 19 8 -0.001577749 -0.003750953 0.000846546 20 1 -0.008437156 0.007142107 0.006200957 21 1 -0.013401366 -0.006104070 0.005768943 22 8 0.004950130 0.002646877 -0.000126718 23 8 0.001889363 -0.002255070 -0.001780153 ------------------------------------------------------------------- Cartesian Forces: Max 0.066820652 RMS 0.014420265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047349241 RMS 0.007830501 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01443 -0.00399 0.00001 0.00108 0.00559 Eigenvalues --- 0.00722 0.01061 0.01176 0.01265 0.01423 Eigenvalues --- 0.01863 0.02255 0.02426 0.02720 0.03146 Eigenvalues --- 0.03276 0.03485 0.03737 0.03811 0.04019 Eigenvalues --- 0.04188 0.04275 0.04543 0.04736 0.04925 Eigenvalues --- 0.05319 0.05647 0.06621 0.06985 0.07222 Eigenvalues --- 0.07970 0.09060 0.10418 0.10756 0.11315 Eigenvalues --- 0.13770 0.14270 0.14852 0.15113 0.18381 Eigenvalues --- 0.20689 0.21064 0.21877 0.22524 0.22726 Eigenvalues --- 0.23757 0.26068 0.29182 0.29651 0.29878 Eigenvalues --- 0.31746 0.32777 0.33404 0.33906 0.34105 Eigenvalues --- 0.34320 0.34337 0.34763 0.36145 0.36235 Eigenvalues --- 0.53236 0.93321 0.943621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D14 D15 1 0.70026 0.31022 0.25156 0.18050 0.17822 D13 D84 D6 D5 A5 1 0.17390 -0.12974 -0.11983 -0.11539 -0.11398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00513 -0.00513 -0.06220 -0.01443 2 R2 -0.00250 0.00250 -0.01225 -0.00399 3 R3 0.00959 -0.00959 -0.00165 0.00001 4 R4 -0.31022 0.31022 0.00284 0.00108 5 R5 0.02246 -0.02246 0.00529 0.00559 6 R6 0.00121 -0.00121 -0.00358 0.00722 7 R7 0.01130 -0.01130 -0.00322 0.01061 8 R8 -0.70026 0.70026 0.00655 0.01176 9 R9 -0.00239 0.00239 0.00029 0.01265 10 R10 -0.00043 0.00043 -0.00097 0.01423 11 R11 0.00022 -0.00022 0.00607 0.01863 12 R12 0.01950 -0.01950 0.00910 0.02255 13 R13 -0.00140 0.00140 0.00373 0.02426 14 R14 0.00158 -0.00158 -0.00671 0.02720 15 R15 -0.25156 0.25156 -0.00368 0.03146 16 R16 0.00040 -0.00040 0.00205 0.03276 17 R17 -0.00034 0.00034 0.00064 0.03485 18 R18 0.01294 -0.01294 -0.00616 0.03737 19 R19 -0.01054 0.01054 -0.00264 0.03811 20 R20 -0.00020 0.00020 -0.00589 0.04019 21 R21 0.01044 -0.01044 -0.00198 0.04188 22 R22 0.00984 -0.00984 -0.00402 0.04275 23 R23 0.00096 -0.00096 -0.00549 0.04543 24 R24 0.00131 -0.00131 -0.00206 0.04736 25 R25 0.00184 -0.00184 0.00023 0.04925 26 R26 -0.00053 0.00053 0.00536 0.05319 27 A1 -0.00382 0.00382 0.01226 0.05647 28 A2 0.00464 -0.00464 0.00515 0.06621 29 A3 -0.08988 0.08988 -0.00834 0.06985 30 A4 0.00098 -0.00098 0.00423 0.07222 31 A5 0.11398 -0.11398 -0.00517 0.07970 32 A6 -0.00628 0.00628 0.00914 0.09060 33 A7 -0.01490 0.01490 -0.00212 0.10418 34 A8 0.00186 -0.00186 0.00140 0.10756 35 A9 0.03038 -0.03038 -0.00334 0.11315 36 A10 -0.02248 0.02248 -0.00214 0.13770 37 A11 -0.05051 0.05051 0.00768 0.14270 38 A12 0.07056 -0.07056 0.01460 0.14852 39 A13 -0.00994 0.00994 0.00451 0.15113 40 A14 0.00413 -0.00413 0.00144 0.18381 41 A15 0.00581 -0.00581 0.00280 0.20689 42 A16 -0.01643 0.01643 -0.00171 0.21064 43 A17 0.00683 -0.00683 -0.00234 0.21877 44 A18 0.00957 -0.00957 0.00072 0.22524 45 A19 0.00129 -0.00129 -0.00610 0.22726 46 A20 -0.00335 0.00335 0.00186 0.23757 47 A21 -0.01005 0.01005 -0.01160 0.26068 48 A22 0.00102 -0.00102 0.00689 0.29182 49 A23 0.00716 -0.00716 0.00053 0.29651 50 A24 0.00425 -0.00425 -0.00104 0.29878 51 A25 -0.02188 0.02188 0.00102 0.31746 52 A26 -0.01423 0.01423 -0.00338 0.32777 53 A27 0.00472 -0.00472 -0.00022 0.33404 54 A28 0.00250 -0.00250 0.00057 0.33906 55 A29 -0.00068 0.00068 -0.00116 0.34105 56 A30 0.00962 -0.00962 -0.00079 0.34320 57 A31 -0.00145 0.00145 -0.00116 0.34337 58 A32 0.00636 -0.00636 -0.00070 0.34763 59 A33 -0.00772 0.00772 -0.00057 0.36145 60 A34 0.00159 -0.00159 0.00002 0.36235 61 A35 -0.01728 0.01728 0.00741 0.53236 62 A36 -0.01184 0.01184 0.00102 0.93321 63 A37 0.07567 -0.07567 0.00168 0.94362 64 A38 -0.00807 0.00807 0.000001000.00000 65 A39 -0.02398 0.02398 0.000001000.00000 66 A40 -0.01490 0.01490 0.000001000.00000 67 A41 0.08713 -0.08713 0.000001000.00000 68 A42 -0.06125 0.06125 0.000001000.00000 69 A43 0.00350 -0.00350 0.000001000.00000 70 A44 -0.00034 0.00034 0.000001000.00000 71 A45 -0.01303 0.01303 0.000001000.00000 72 A46 -0.00340 0.00340 0.000001000.00000 73 A47 0.00348 -0.00348 0.000001000.00000 74 A48 0.00099 -0.00099 0.000001000.00000 75 A49 -0.00446 0.00446 0.000001000.00000 76 A50 -0.00130 0.00130 0.000001000.00000 77 A51 -0.09306 0.09306 0.000001000.00000 78 D1 0.02370 -0.02370 0.000001000.00000 79 D2 0.02814 -0.02814 0.000001000.00000 80 D3 0.02177 -0.02177 0.000001000.00000 81 D4 0.02622 -0.02622 0.000001000.00000 82 D5 0.11539 -0.11539 0.000001000.00000 83 D6 0.11983 -0.11983 0.000001000.00000 84 D7 -0.04112 0.04112 0.000001000.00000 85 D8 -0.04772 0.04772 0.000001000.00000 86 D9 -0.04543 0.04543 0.000001000.00000 87 D10 -0.03994 0.03994 0.000001000.00000 88 D11 -0.04655 0.04655 0.000001000.00000 89 D12 -0.04426 0.04426 0.000001000.00000 90 D13 -0.17390 0.17390 0.000001000.00000 91 D14 -0.18050 0.18050 0.000001000.00000 92 D15 -0.17822 0.17822 0.000001000.00000 93 D16 -0.04750 0.04750 0.000001000.00000 94 D17 -0.00818 0.00818 0.000001000.00000 95 D18 -0.08135 0.08135 0.000001000.00000 96 D19 -0.00794 0.00794 0.000001000.00000 97 D20 0.03138 -0.03138 0.000001000.00000 98 D21 -0.04179 0.04179 0.000001000.00000 99 D22 0.05122 -0.05122 0.000001000.00000 100 D23 0.09054 -0.09054 0.000001000.00000 101 D24 0.01737 -0.01737 0.000001000.00000 102 D25 0.01555 -0.01555 0.000001000.00000 103 D26 0.01516 -0.01516 0.000001000.00000 104 D27 -0.02496 0.02496 0.000001000.00000 105 D28 -0.02535 0.02535 0.000001000.00000 106 D29 0.06541 -0.06541 0.000001000.00000 107 D30 0.06502 -0.06502 0.000001000.00000 108 D31 0.00841 -0.00841 0.000001000.00000 109 D32 0.00839 -0.00839 0.000001000.00000 110 D33 0.00535 -0.00535 0.000001000.00000 111 D34 -0.02725 0.02725 0.000001000.00000 112 D35 -0.02727 0.02727 0.000001000.00000 113 D36 -0.03031 0.03031 0.000001000.00000 114 D37 -0.05432 0.05432 0.000001000.00000 115 D38 -0.05434 0.05434 0.000001000.00000 116 D39 -0.05738 0.05738 0.000001000.00000 117 D40 -0.00417 0.00417 0.000001000.00000 118 D41 -0.03512 0.03512 0.000001000.00000 119 D42 -0.01231 0.01231 0.000001000.00000 120 D43 0.02184 -0.02184 0.000001000.00000 121 D44 -0.00912 0.00912 0.000001000.00000 122 D45 0.01370 -0.01370 0.000001000.00000 123 D46 0.02675 -0.02675 0.000001000.00000 124 D47 -0.00420 0.00420 0.000001000.00000 125 D48 0.01861 -0.01861 0.000001000.00000 126 D49 0.01073 -0.01073 0.000001000.00000 127 D50 0.00615 -0.00615 0.000001000.00000 128 D51 0.01115 -0.01115 0.000001000.00000 129 D52 0.00656 -0.00656 0.000001000.00000 130 D53 0.10345 -0.10345 0.000001000.00000 131 D54 0.10617 -0.10617 0.000001000.00000 132 D55 0.09647 -0.09647 0.000001000.00000 133 D56 0.02022 -0.02022 0.000001000.00000 134 D57 0.02408 -0.02408 0.000001000.00000 135 D58 0.02023 -0.02023 0.000001000.00000 136 D59 0.02063 -0.02063 0.000001000.00000 137 D60 0.02450 -0.02450 0.000001000.00000 138 D61 0.02065 -0.02065 0.000001000.00000 139 D62 0.01229 -0.01229 0.000001000.00000 140 D63 0.01616 -0.01616 0.000001000.00000 141 D64 0.01231 -0.01231 0.000001000.00000 142 D65 0.09030 -0.09030 0.000001000.00000 143 D66 -0.03083 0.03083 0.000001000.00000 144 D67 -0.00010 0.00010 0.000001000.00000 145 D68 0.03752 -0.03752 0.000001000.00000 146 D69 -0.03991 0.03991 0.000001000.00000 147 D70 -0.00918 0.00918 0.000001000.00000 148 D71 0.02845 -0.02845 0.000001000.00000 149 D72 -0.00321 0.00321 0.000001000.00000 150 D73 0.00471 -0.00471 0.000001000.00000 151 D74 0.00237 -0.00237 0.000001000.00000 152 D75 0.03696 -0.03696 0.000001000.00000 153 D76 0.04776 -0.04776 0.000001000.00000 154 D77 -0.03164 0.03164 0.000001000.00000 155 D78 0.00295 -0.00295 0.000001000.00000 156 D79 0.01375 -0.01375 0.000001000.00000 157 D80 -0.07653 0.07653 0.000001000.00000 158 D81 -0.04194 0.04194 0.000001000.00000 159 D82 -0.03114 0.03114 0.000001000.00000 160 D83 0.09190 -0.09190 0.000001000.00000 161 D84 0.12974 -0.12974 0.000001000.00000 162 D85 -0.08738 0.08738 0.000001000.00000 163 D86 -0.09315 0.09315 0.000001000.00000 164 D87 -0.00493 0.00493 0.000001000.00000 165 D88 -0.01070 0.01070 0.000001000.00000 166 D89 -0.02196 0.02196 0.000001000.00000 167 D90 -0.02773 0.02773 0.000001000.00000 168 D91 0.00519 -0.00519 0.000001000.00000 169 D92 0.01051 -0.01051 0.000001000.00000 RFO step: Lambda0=5.540590274D-02 Lambda=-2.42094634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03795314 RMS(Int)= 0.00238202 Iteration 2 RMS(Cart)= 0.00334803 RMS(Int)= 0.00027675 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00027673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85322 -0.02411 0.00000 -0.00289 -0.00284 2.85038 R2 2.07187 -0.00113 0.00000 0.00430 0.00430 2.07617 R3 2.93289 -0.00942 0.00000 -0.00136 -0.00167 2.93122 R4 3.57643 -0.04735 0.00000 -0.10569 -0.10561 3.47083 R5 2.82418 -0.01817 0.00000 -0.02068 -0.02071 2.80346 R6 2.06193 -0.00125 0.00000 -0.00150 -0.00150 2.06043 R7 2.92238 -0.00025 0.00000 -0.00875 -0.00846 2.91392 R8 4.56812 -0.04046 0.00000 0.23439 0.23436 4.80248 R9 2.53526 0.01528 0.00000 0.00367 0.00368 2.53894 R10 2.05437 0.00044 0.00000 0.00056 0.00056 2.05493 R11 2.05265 -0.00008 0.00000 -0.00026 -0.00026 2.05239 R12 2.06354 0.00360 0.00000 -0.00307 -0.00369 2.05985 R13 2.07061 0.00137 0.00000 0.00168 0.00168 2.07229 R14 2.94203 0.00574 0.00000 0.00164 0.00185 2.94389 R15 7.84962 -0.01066 0.00000 0.10915 0.10933 7.95894 R16 2.06625 0.00000 0.00000 -0.00078 -0.00078 2.06547 R17 2.07192 -0.00003 0.00000 0.00034 0.00034 2.07226 R18 2.84104 -0.01028 0.00000 -0.01761 -0.01756 2.82348 R19 2.65116 -0.00123 0.00000 0.01156 0.01145 2.66261 R20 2.26370 0.00434 0.00000 0.00033 0.00033 2.26403 R21 2.89193 -0.01274 0.00000 -0.01133 -0.01139 2.88055 R22 2.06481 0.00527 0.00000 -0.00242 -0.00257 2.06224 R23 2.87740 -0.00484 0.00000 0.00324 0.00326 2.88066 R24 2.06534 -0.00211 0.00000 -0.00116 -0.00116 2.06418 R25 2.62080 -0.00403 0.00000 -0.00683 -0.00696 2.61383 R26 2.26457 0.00237 0.00000 0.00070 0.00070 2.26526 A1 1.95381 -0.00168 0.00000 -0.01406 -0.01402 1.93980 A2 1.89040 0.01322 0.00000 0.00426 0.00343 1.89384 A3 2.07554 -0.01717 0.00000 0.01531 0.01539 2.09093 A4 1.90920 -0.00110 0.00000 -0.01535 -0.01519 1.89401 A5 1.60545 0.01425 0.00000 -0.00036 -0.00048 1.60497 A6 2.00928 -0.00725 0.00000 0.00437 0.00464 2.01392 A7 2.00472 0.00312 0.00000 0.01654 0.01627 2.02098 A8 1.89888 0.00584 0.00000 0.01079 0.00969 1.90857 A9 1.76133 -0.00735 0.00000 -0.03469 -0.03449 1.72684 A10 1.96809 0.00262 0.00000 0.01725 0.01718 1.98527 A11 2.04128 -0.00558 0.00000 0.01157 0.01159 2.05287 A12 1.76405 0.00072 0.00000 -0.03057 -0.03045 1.73360 A13 2.01142 0.00409 0.00000 0.00796 0.00815 2.01956 A14 2.11354 -0.00261 0.00000 -0.00304 -0.00313 2.11040 A15 2.15815 -0.00148 0.00000 -0.00492 -0.00501 2.15313 A16 2.01269 -0.00239 0.00000 0.00962 0.00988 2.02257 A17 2.11433 -0.00060 0.00000 -0.00324 -0.00337 2.11096 A18 2.15613 0.00297 0.00000 -0.00636 -0.00649 2.14964 A19 1.93269 0.00249 0.00000 0.00662 0.00648 1.93917 A20 1.89639 0.00031 0.00000 -0.00112 -0.00115 1.89523 A21 1.91720 -0.00108 0.00000 0.00484 0.00530 1.92250 A22 1.85252 -0.00130 0.00000 -0.00343 -0.00325 1.84927 A23 1.93370 0.00022 0.00000 -0.00378 -0.00409 1.92960 A24 1.93021 -0.00063 0.00000 -0.00340 -0.00360 1.92661 A25 1.21782 -0.00484 0.00000 -0.00963 -0.01023 1.20758 A26 1.92802 0.00070 0.00000 0.00987 0.00969 1.93770 A27 1.89023 -0.00533 0.00000 -0.00242 -0.00244 1.88778 A28 1.91765 0.00368 0.00000 -0.00110 -0.00095 1.91670 A29 1.93473 0.00158 0.00000 -0.00064 -0.00066 1.93407 A30 1.93102 -0.00117 0.00000 -0.00652 -0.00641 1.92461 A31 1.86064 0.00049 0.00000 0.00049 0.00045 1.86109 A32 1.90379 -0.00404 0.00000 -0.00691 -0.00683 1.89696 A33 2.26763 0.00517 0.00000 0.01038 0.01032 2.27795 A34 2.11138 -0.00118 0.00000 -0.00374 -0.00381 2.10758 A35 1.96692 -0.00596 0.00000 0.01263 0.01311 1.98003 A36 1.95809 -0.01055 0.00000 -0.04216 -0.04268 1.91541 A37 1.77445 0.00361 0.00000 -0.02191 -0.02192 1.75253 A38 1.84642 0.00836 0.00000 0.01214 0.01211 1.85853 A39 1.92747 0.00289 0.00000 0.02513 0.02514 1.95261 A40 1.99410 0.00099 0.00000 0.01470 0.01330 2.00739 A41 1.65422 0.02060 0.00000 0.02657 0.02662 1.68083 A42 2.11215 -0.01174 0.00000 -0.00974 -0.00949 2.10266 A43 1.98996 -0.00933 0.00000 -0.01977 -0.02017 1.96979 A44 1.81255 -0.00512 0.00000 -0.00527 -0.00529 1.80726 A45 1.96853 -0.00207 0.00000 0.00194 0.00224 1.97077 A46 1.90227 0.00934 0.00000 0.01042 0.01022 1.91249 A47 1.91791 0.00315 0.00000 0.00001 0.00005 1.91797 A48 2.24112 -0.00160 0.00000 -0.00440 -0.00443 2.23669 A49 2.12415 -0.00156 0.00000 0.00437 0.00434 2.12850 A50 1.94384 -0.00239 0.00000 -0.00019 -0.00029 1.94355 A51 0.57870 -0.00655 0.00000 0.02652 0.02687 0.60557 D1 3.08312 -0.00302 0.00000 -0.04500 -0.04502 3.03810 D2 -0.04928 -0.00128 0.00000 -0.04834 -0.04826 -0.09754 D3 0.97673 -0.00940 0.00000 -0.01993 -0.01988 0.95684 D4 -2.15567 -0.00765 0.00000 -0.02327 -0.02312 -2.17879 D5 -1.36078 0.00424 0.00000 -0.04635 -0.04665 -1.40743 D6 1.79001 0.00598 0.00000 -0.04969 -0.04989 1.74012 D7 -0.90229 0.00863 0.00000 0.03387 0.03393 -0.86836 D8 1.21961 0.00760 0.00000 0.03763 0.03755 1.25716 D9 -3.03756 0.00717 0.00000 0.03625 0.03620 -3.00136 D10 -3.03617 0.00310 0.00000 0.05785 0.05803 -2.97814 D11 -0.91427 0.00206 0.00000 0.06161 0.06165 -0.85262 D12 1.11174 0.00164 0.00000 0.06023 0.06030 1.17204 D13 1.46913 -0.01001 0.00000 0.06476 0.06492 1.53406 D14 -2.69215 -0.01105 0.00000 0.06852 0.06854 -2.62361 D15 -0.66614 -0.01147 0.00000 0.06714 0.06718 -0.59895 D16 1.09076 -0.00123 0.00000 0.01866 0.01881 1.10957 D17 2.99850 0.00283 0.00000 0.02711 0.02717 3.02567 D18 -0.96116 -0.00707 0.00000 0.00840 0.00867 -0.95249 D19 3.12427 0.00043 0.00000 0.00658 0.00667 3.13093 D20 -1.25118 0.00449 0.00000 0.01503 0.01503 -1.23615 D21 1.07234 -0.00541 0.00000 -0.00368 -0.00347 1.06887 D22 -1.19492 0.00495 0.00000 -0.00991 -0.00967 -1.20459 D23 0.71282 0.00900 0.00000 -0.00147 -0.00131 0.71151 D24 3.03634 -0.00089 0.00000 -0.02018 -0.01981 3.01653 D25 3.08421 -0.00424 0.00000 -0.02065 -0.02076 3.06345 D26 -0.07078 -0.00404 0.00000 -0.02094 -0.02106 -0.09184 D27 -0.97438 0.00669 0.00000 0.02477 0.02491 -0.94947 D28 2.15381 0.00689 0.00000 0.02447 0.02461 2.17842 D29 0.87216 0.00621 0.00000 -0.01974 -0.01962 0.85254 D30 -2.28283 0.00641 0.00000 -0.02004 -0.01992 -2.30275 D31 3.08566 -0.00578 0.00000 -0.00698 -0.00725 3.07841 D32 -1.16939 -0.00576 0.00000 -0.00805 -0.00822 -1.17761 D33 0.94420 -0.00699 0.00000 -0.00996 -0.01011 0.93409 D34 -0.95228 0.00512 0.00000 0.03708 0.03698 -0.91530 D35 1.07585 0.00514 0.00000 0.03600 0.03601 1.11186 D36 -3.09374 0.00391 0.00000 0.03410 0.03412 -3.05962 D37 1.24099 0.00025 0.00000 0.04037 0.04007 1.28107 D38 -3.01406 0.00027 0.00000 0.03930 0.03911 -2.97495 D39 -0.90047 -0.00096 0.00000 0.03739 0.03721 -0.86326 D40 -2.99607 -0.00257 0.00000 0.01237 0.01205 -2.98403 D41 -0.91413 -0.00343 0.00000 0.00706 0.00649 -0.90764 D42 1.22382 -0.00535 0.00000 -0.01017 -0.01058 1.21324 D43 1.09947 0.00238 0.00000 0.01081 0.01083 1.11030 D44 -3.10177 0.00152 0.00000 0.00550 0.00527 -3.09650 D45 -0.96382 -0.00040 0.00000 -0.01173 -0.01180 -0.97563 D46 -1.04396 0.00169 0.00000 0.00504 0.00523 -1.03874 D47 1.03798 0.00083 0.00000 -0.00027 -0.00033 1.03765 D48 -3.10726 -0.00109 0.00000 -0.01750 -0.01740 -3.12466 D49 -0.01526 0.00315 0.00000 -0.01132 -0.01120 -0.02646 D50 3.11689 0.00134 0.00000 -0.00787 -0.00786 3.10903 D51 3.14012 0.00296 0.00000 -0.01103 -0.01091 3.12921 D52 -0.01092 0.00114 0.00000 -0.00759 -0.00757 -0.01849 D53 -0.61331 0.00300 0.00000 -0.04793 -0.04800 -0.66131 D54 -2.66845 0.00207 0.00000 -0.04809 -0.04813 -2.71658 D55 1.51853 0.00349 0.00000 -0.03982 -0.03962 1.47892 D56 -0.02236 -0.00413 0.00000 -0.01300 -0.01320 -0.03556 D57 -2.11773 0.00106 0.00000 -0.01603 -0.01609 -2.13382 D58 2.10505 0.00020 0.00000 -0.01211 -0.01221 2.09284 D59 -2.16323 -0.00668 0.00000 -0.02214 -0.02226 -2.18549 D60 2.02459 -0.00149 0.00000 -0.02517 -0.02515 1.99944 D61 -0.03581 -0.00235 0.00000 -0.02125 -0.02127 -0.05709 D62 2.07077 -0.00483 0.00000 -0.01344 -0.01353 2.05724 D63 -0.02460 0.00037 0.00000 -0.01647 -0.01642 -0.04101 D64 -2.08500 -0.00049 0.00000 -0.01255 -0.01254 -2.09754 D65 -1.63219 0.00434 0.00000 -0.02953 -0.02882 -1.66102 D66 2.14468 -0.00896 0.00000 -0.03721 -0.03762 2.10706 D67 -0.00099 0.00207 0.00000 -0.00077 -0.00071 -0.00170 D68 -2.16730 -0.00622 0.00000 -0.04144 -0.04126 -2.20856 D69 -0.96670 -0.00670 0.00000 -0.02657 -0.02693 -0.99363 D70 -3.11237 0.00434 0.00000 0.00987 0.00998 -3.10239 D71 1.00450 -0.00396 0.00000 -0.03080 -0.03056 0.97394 D72 0.01476 -0.00076 0.00000 0.00597 0.00591 0.02067 D73 3.12933 -0.00265 0.00000 -0.00325 -0.00326 3.12608 D74 -0.00567 -0.00091 0.00000 -0.00468 -0.00454 -0.01022 D75 -2.16267 0.00568 0.00000 -0.00228 -0.00245 -2.16512 D76 2.06365 -0.00134 0.00000 -0.01251 -0.01258 2.05107 D77 2.14559 -0.00904 0.00000 -0.00640 -0.00610 2.13949 D78 -0.01141 -0.00245 0.00000 -0.00400 -0.00401 -0.01541 D79 -2.06828 -0.00948 0.00000 -0.01424 -0.01413 -2.08241 D80 -2.01361 0.00108 0.00000 0.04267 0.04345 -1.97016 D81 2.11258 0.00767 0.00000 0.04507 0.04554 2.15812 D82 0.05571 0.00064 0.00000 0.03484 0.03541 0.09112 D83 -1.61941 0.00887 0.00000 -0.05384 -0.05257 -1.67198 D84 2.58500 -0.00466 0.00000 -0.09762 -0.09708 2.48792 D85 -1.80115 -0.01503 0.00000 -0.01756 -0.01767 -1.81882 D86 1.34304 -0.01116 0.00000 -0.01113 -0.01124 1.33180 D87 0.02068 0.00215 0.00000 0.00770 0.00767 0.02834 D88 -3.11832 0.00602 0.00000 0.01414 0.01409 -3.10423 D89 2.12290 0.00151 0.00000 0.01218 0.01238 2.13528 D90 -1.01610 0.00539 0.00000 0.01862 0.01880 -0.99729 D91 -0.02265 -0.00097 0.00000 -0.00874 -0.00869 -0.03134 D92 3.11655 -0.00453 0.00000 -0.01469 -0.01466 3.10189 Item Value Threshold Converged? Maximum Force 0.047349 0.000450 NO RMS Force 0.007831 0.000300 NO Maximum Displacement 0.154385 0.001800 NO RMS Displacement 0.039729 0.001200 NO Predicted change in Energy= 6.947498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032881 -1.210256 -0.088681 2 6 0 -1.312677 1.416725 0.059496 3 6 0 -2.400976 0.702893 -0.652476 4 6 0 -2.276765 -0.633336 -0.717214 5 1 0 -1.060144 -2.308573 -0.091884 6 1 0 -1.372156 2.505367 0.047514 7 1 0 -3.242523 1.246486 -1.075320 8 1 0 -3.017054 -1.276964 -1.183341 9 6 0 -1.147992 0.819328 1.471479 10 1 0 -0.312417 1.280707 1.997884 11 1 0 -2.042909 1.058014 2.058596 12 6 0 -0.953246 -0.723698 1.382012 13 1 0 -1.722855 -1.246217 1.955882 14 1 0 0.011659 -1.010725 1.816856 15 6 0 1.990331 0.676098 -0.444807 16 6 0 0.682918 0.333148 -1.081556 17 6 0 0.553586 -1.184163 -1.013802 18 6 0 1.848638 -1.623232 -0.340154 19 8 0 2.611889 -0.514963 -0.020187 20 1 0 0.593622 0.759676 -2.082063 21 1 0 0.477806 -1.649020 -1.999355 22 8 0 2.500092 1.740476 -0.238364 23 8 0 2.218173 -2.738359 -0.101662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.645992 0.000000 3 C 2.418613 1.483528 0.000000 4 C 1.508356 2.394889 1.343550 0.000000 5 H 1.098660 3.736916 3.343803 2.162781 0.000000 6 H 3.733565 1.090331 2.190290 3.354785 4.826055 7 H 3.448413 2.245238 1.087425 2.143516 4.285834 8 H 2.267084 3.421332 2.140375 1.086076 2.466777 9 C 2.562531 1.541980 2.468747 2.859150 3.497941 10 H 3.328320 2.185490 3.423500 3.859271 4.220090 11 H 3.282682 2.158312 2.757577 3.258906 4.113915 12 C 1.551134 2.541584 2.875799 2.483267 2.166939 13 H 2.158146 3.294813 3.326020 2.797835 2.400235 14 H 2.182189 3.276385 3.854205 3.435232 2.544889 15 C 3.581197 3.422384 4.396297 4.471793 4.282315 16 C 2.512342 2.541366 3.135478 3.134734 3.316083 17 C 1.836684 3.376319 3.524340 2.898666 2.172178 18 C 2.921804 4.403972 4.854649 4.259227 2.998724 19 O 3.711128 4.374927 5.197285 4.939514 4.087298 20 H 3.240326 2.941422 3.318819 3.470218 4.013715 21 H 2.474947 4.104083 3.953854 3.203617 2.537469 22 O 4.605554 3.838065 5.026782 5.355618 5.393657 23 O 3.592300 5.455052 5.786376 5.001449 3.306384 6 7 8 9 10 6 H 0.000000 7 H 2.518692 0.000000 8 H 4.304268 2.535805 0.000000 9 C 2.218255 3.325013 3.864700 0.000000 10 H 2.535110 4.246324 4.896624 1.090026 0.000000 11 H 2.566942 3.360955 4.112327 1.096609 1.745818 12 C 3.518981 3.893699 3.338628 1.557838 2.192624 13 H 4.223653 4.208461 3.395676 2.198088 2.894209 14 H 4.172341 4.904018 4.271437 2.193895 2.321305 15 C 3.859394 5.301477 5.425292 3.679911 3.411003 16 C 3.196352 4.030299 4.036410 3.179087 3.372167 17 C 4.295056 4.508025 3.575867 3.617453 3.986953 18 C 5.250631 5.890303 4.950335 4.269415 4.309227 19 O 4.999959 6.204043 5.798152 4.259355 3.981031 20 H 3.383315 3.995813 4.241767 3.957833 4.211691 21 H 4.987080 4.804024 3.608095 4.558800 5.018533 22 O 3.957410 5.824273 6.358996 4.132868 3.622485 23 O 6.356837 6.829802 5.541958 5.144218 5.192771 11 12 13 14 15 11 H 0.000000 12 C 2.195364 0.000000 13 H 2.328619 1.093001 0.000000 14 H 2.925640 1.096594 1.755940 0.000000 15 C 4.762343 3.736488 4.821448 3.446105 0.000000 16 C 4.220914 3.140561 4.184276 3.264564 1.494120 17 C 4.605298 2.867489 3.742333 2.887281 2.418381 18 C 5.299737 3.409629 4.262568 2.898681 2.306068 19 O 5.335048 3.836655 4.819708 3.222065 1.408994 20 H 4.917861 4.073452 5.068991 4.321409 2.153692 21 H 5.490810 3.786525 4.544124 3.897202 3.179706 22 O 5.136208 4.541290 5.618571 4.240912 1.198071 23 O 6.102129 4.039560 4.689528 3.396194 3.439212 16 17 18 19 20 16 C 0.000000 17 C 1.524319 0.000000 18 C 2.394995 1.524382 0.000000 19 O 2.359391 2.381535 1.383181 0.000000 20 H 1.091290 2.218399 3.207422 3.154273 0.000000 21 H 2.193950 1.092314 2.152392 3.123701 2.412897 22 O 2.448197 3.597736 3.427723 2.268723 2.827689 23 O 3.570904 2.453237 1.198726 2.259456 4.335596 21 22 23 21 H 0.000000 22 O 4.321970 0.000000 23 O 2.795849 4.489781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985482 -1.271798 -0.046067 2 6 0 -1.921507 1.203098 -0.050664 3 6 0 -2.724399 0.220721 -0.819529 4 6 0 -2.266768 -1.042439 -0.808194 5 1 0 -0.738856 -2.341353 0.001700 6 1 0 -2.247869 2.241082 -0.120653 7 1 0 -3.629524 0.524249 -1.340212 8 1 0 -2.775446 -1.863144 -1.305437 9 6 0 -1.751168 0.702023 1.397649 10 1 0 -1.111249 1.371896 1.972046 11 1 0 -2.729811 0.722489 1.892007 12 6 0 -1.171832 -0.744082 1.400586 13 1 0 -1.839488 -1.428875 1.929684 14 1 0 -0.212645 -0.768041 1.931533 15 6 0 1.494771 1.305081 -0.227758 16 6 0 0.381351 0.628278 -0.958942 17 6 0 0.626721 -0.870554 -0.829146 18 6 0 1.918745 -0.952533 -0.024353 19 8 0 2.348381 0.319816 0.306906 20 1 0 0.286259 0.993343 -1.982952 21 1 0 0.764444 -1.364121 -1.793809 22 8 0 1.701958 2.468324 -0.029481 23 8 0 2.528609 -1.932428 0.299399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610529 0.6977989 0.5603140 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.4878777118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.59D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001326 0.000721 -0.001355 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.621609003 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007967363 -0.057830787 -0.006616712 2 6 -0.013079231 -0.023985652 0.002641318 3 6 0.022308071 0.018307633 0.005458036 4 6 0.025015801 -0.013664874 -0.002901640 5 1 -0.011914569 0.001584536 0.005770204 6 1 0.011380986 -0.000400258 -0.007205363 7 1 0.001503748 0.000874371 -0.002974169 8 1 0.002398852 -0.001006484 -0.002475257 9 6 0.013473624 -0.001636492 -0.010804796 10 1 0.003145760 0.002472763 -0.000004121 11 1 -0.002278228 0.001326982 -0.001713793 12 6 0.014956893 0.008302124 -0.010443997 13 1 -0.001043882 -0.000865867 -0.002019529 14 1 -0.000362794 0.000253716 0.000636444 15 6 -0.018196689 0.001260445 0.003239372 16 6 0.007949081 -0.003277318 -0.007850684 17 6 -0.035916509 0.068687581 0.015442332 18 6 -0.013295010 0.000907343 0.010706557 19 8 -0.001410159 -0.003731301 0.001299770 20 1 -0.008100862 0.007763167 0.006423669 21 1 -0.011499752 -0.005711720 0.005362579 22 8 0.005405642 0.002712562 -0.000883980 23 8 0.001591865 -0.002342472 -0.001086240 ------------------------------------------------------------------- Cartesian Forces: Max 0.068687581 RMS 0.014471434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042745459 RMS 0.007335830 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01655 -0.00319 -0.00005 0.00147 0.00570 Eigenvalues --- 0.00747 0.01055 0.01196 0.01265 0.01419 Eigenvalues --- 0.01878 0.02277 0.02422 0.02732 0.03141 Eigenvalues --- 0.03271 0.03479 0.03734 0.03809 0.04024 Eigenvalues --- 0.04183 0.04274 0.04544 0.04728 0.04937 Eigenvalues --- 0.05319 0.05662 0.06615 0.06970 0.07215 Eigenvalues --- 0.07960 0.09043 0.10405 0.10754 0.11311 Eigenvalues --- 0.13752 0.14259 0.14837 0.15104 0.18362 Eigenvalues --- 0.20670 0.21064 0.21874 0.22511 0.22726 Eigenvalues --- 0.23730 0.26072 0.29180 0.29647 0.29874 Eigenvalues --- 0.31727 0.32769 0.33404 0.33906 0.34105 Eigenvalues --- 0.34320 0.34337 0.34762 0.36145 0.36235 Eigenvalues --- 0.53183 0.93321 0.943641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D14 D15 1 0.70990 0.25559 0.24683 0.18518 0.18251 D13 D84 D6 D5 D54 1 0.17814 -0.14453 -0.11844 -0.11403 -0.11285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00542 -0.00542 -0.05099 -0.01655 2 R2 -0.00354 0.00354 -0.01130 -0.00319 3 R3 0.01164 -0.01164 -0.00005 -0.00005 4 R4 -0.25559 0.25559 -0.00440 0.00147 5 R5 0.02831 -0.02831 0.00542 0.00570 6 R6 0.00157 -0.00157 -0.00483 0.00747 7 R7 0.01185 -0.01185 -0.00317 0.01055 8 R8 -0.70990 0.70990 0.00710 0.01196 9 R9 -0.00404 0.00404 -0.00026 0.01265 10 R10 -0.00056 0.00056 -0.00103 0.01419 11 R11 0.00027 -0.00027 0.00630 0.01878 12 R12 0.02197 -0.02197 0.00959 0.02277 13 R13 -0.00182 0.00182 0.00350 0.02422 14 R14 0.00028 -0.00028 -0.00721 0.02732 15 R15 -0.24683 0.24683 -0.00390 0.03141 16 R16 0.00059 -0.00059 0.00194 0.03271 17 R17 -0.00045 0.00045 0.00104 0.03479 18 R18 0.01748 -0.01748 -0.00633 0.03734 19 R19 -0.01309 0.01309 -0.00243 0.03809 20 R20 -0.00028 0.00028 -0.00636 0.04024 21 R21 0.01543 -0.01543 -0.00193 0.04183 22 R22 0.01145 -0.01145 -0.00355 0.04274 23 R23 -0.00019 0.00019 -0.00527 0.04544 24 R24 0.00159 -0.00159 -0.00176 0.04728 25 R25 0.00344 -0.00344 0.00147 0.04937 26 R26 -0.00069 0.00069 0.00525 0.05319 27 A1 -0.00129 0.00129 0.01285 0.05662 28 A2 0.00585 -0.00585 0.00533 0.06615 29 A3 -0.08767 0.08767 -0.00812 0.06970 30 A4 0.00274 -0.00274 0.00415 0.07215 31 A5 0.10077 -0.10077 -0.00581 0.07960 32 A6 0.00038 -0.00038 0.00848 0.09043 33 A7 -0.01925 0.01925 -0.00224 0.10405 34 A8 0.00283 -0.00283 0.00150 0.10754 35 A9 0.03537 -0.03537 -0.00314 0.11311 36 A10 -0.02785 0.02785 -0.00196 0.13752 37 A11 -0.04762 0.04762 0.00782 0.14259 38 A12 0.07621 -0.07621 0.01367 0.14837 39 A13 -0.01309 0.01309 0.00466 0.15104 40 A14 0.00537 -0.00537 0.00149 0.18362 41 A15 0.00772 -0.00772 0.00359 0.20670 42 A16 -0.02126 0.02126 -0.00157 0.21064 43 A17 0.00879 -0.00879 -0.00239 0.21874 44 A18 0.01245 -0.01245 0.00067 0.22511 45 A19 0.00099 -0.00099 -0.00595 0.22726 46 A20 -0.00338 0.00338 0.00151 0.23730 47 A21 -0.01381 0.01381 -0.01103 0.26072 48 A22 0.00127 -0.00127 0.00661 0.29180 49 A23 0.00881 -0.00881 0.00053 0.29647 50 A24 0.00671 -0.00671 -0.00068 0.29874 51 A25 -0.01690 0.01690 0.00032 0.31727 52 A26 -0.01714 0.01714 -0.00374 0.32769 53 A27 0.00560 -0.00560 -0.00020 0.33404 54 A28 0.00264 -0.00264 0.00059 0.33906 55 A29 -0.00001 0.00001 -0.00131 0.34105 56 A30 0.01111 -0.01111 -0.00076 0.34320 57 A31 -0.00159 0.00159 -0.00098 0.34337 58 A32 0.00866 -0.00866 -0.00054 0.34762 59 A33 -0.01049 0.01049 -0.00053 0.36145 60 A34 0.00223 -0.00223 0.00004 0.36235 61 A35 -0.02517 0.02517 0.00773 0.53183 62 A36 0.00656 -0.00656 0.00106 0.93321 63 A37 0.07846 -0.07846 0.00179 0.94364 64 A38 -0.01241 0.01241 0.000001000.00000 65 A39 -0.02992 0.02992 0.000001000.00000 66 A40 -0.01531 0.01531 0.000001000.00000 67 A41 0.06699 -0.06699 0.000001000.00000 68 A42 -0.05617 0.05617 0.000001000.00000 69 A43 0.01688 -0.01688 0.000001000.00000 70 A44 0.00164 -0.00164 0.000001000.00000 71 A45 -0.01568 0.01568 0.000001000.00000 72 A46 -0.00635 0.00635 0.000001000.00000 73 A47 0.00320 -0.00320 0.000001000.00000 74 A48 0.00224 -0.00224 0.000001000.00000 75 A49 -0.00538 0.00538 0.000001000.00000 76 A50 -0.00088 0.00088 0.000001000.00000 77 A51 -0.09608 0.09608 0.000001000.00000 78 D1 0.03480 -0.03480 0.000001000.00000 79 D2 0.03921 -0.03921 0.000001000.00000 80 D3 0.02852 -0.02852 0.000001000.00000 81 D4 0.03293 -0.03293 0.000001000.00000 82 D5 0.11403 -0.11403 0.000001000.00000 83 D6 0.11844 -0.11844 0.000001000.00000 84 D7 -0.05299 0.05299 0.000001000.00000 85 D8 -0.06003 0.06003 0.000001000.00000 86 D9 -0.05736 0.05736 0.000001000.00000 87 D10 -0.05650 0.05650 0.000001000.00000 88 D11 -0.06354 0.06354 0.000001000.00000 89 D12 -0.06087 0.06087 0.000001000.00000 90 D13 -0.17814 0.17814 0.000001000.00000 91 D14 -0.18518 0.18518 0.000001000.00000 92 D15 -0.18251 0.18251 0.000001000.00000 93 D16 -0.04685 0.04685 0.000001000.00000 94 D17 -0.01879 0.01879 0.000001000.00000 95 D18 -0.07088 0.07088 0.000001000.00000 96 D19 -0.01023 0.01023 0.000001000.00000 97 D20 0.01783 -0.01783 0.000001000.00000 98 D21 -0.03426 0.03426 0.000001000.00000 99 D22 0.04575 -0.04575 0.000001000.00000 100 D23 0.07380 -0.07380 0.000001000.00000 101 D24 0.02172 -0.02172 0.000001000.00000 102 D25 0.01971 -0.01971 0.000001000.00000 103 D26 0.02002 -0.02002 0.000001000.00000 104 D27 -0.03354 0.03354 0.000001000.00000 105 D28 -0.03324 0.03324 0.000001000.00000 106 D29 0.06411 -0.06411 0.000001000.00000 107 D30 0.06441 -0.06441 0.000001000.00000 108 D31 0.01116 -0.01116 0.000001000.00000 109 D32 0.01124 -0.01124 0.000001000.00000 110 D33 0.00889 -0.00889 0.000001000.00000 111 D34 -0.03670 0.03670 0.000001000.00000 112 D35 -0.03662 0.03662 0.000001000.00000 113 D36 -0.03897 0.03897 0.000001000.00000 114 D37 -0.05841 0.05841 0.000001000.00000 115 D38 -0.05833 0.05833 0.000001000.00000 116 D39 -0.06068 0.06068 0.000001000.00000 117 D40 -0.00730 0.00730 0.000001000.00000 118 D41 -0.03487 0.03487 0.000001000.00000 119 D42 -0.00771 0.00771 0.000001000.00000 120 D43 0.01724 -0.01724 0.000001000.00000 121 D44 -0.01033 0.01033 0.000001000.00000 122 D45 0.01683 -0.01683 0.000001000.00000 123 D46 0.02187 -0.02187 0.000001000.00000 124 D47 -0.00570 0.00570 0.000001000.00000 125 D48 0.02146 -0.02146 0.000001000.00000 126 D49 0.01338 -0.01338 0.000001000.00000 127 D50 0.00884 -0.00884 0.000001000.00000 128 D51 0.01309 -0.01309 0.000001000.00000 129 D52 0.00855 -0.00855 0.000001000.00000 130 D53 0.11008 -0.11008 0.000001000.00000 131 D54 0.11285 -0.11285 0.000001000.00000 132 D55 0.09929 -0.09929 0.000001000.00000 133 D56 0.02567 -0.02567 0.000001000.00000 134 D57 0.03000 -0.03000 0.000001000.00000 135 D58 0.02504 -0.02504 0.000001000.00000 136 D59 0.02789 -0.02789 0.000001000.00000 137 D60 0.03223 -0.03223 0.000001000.00000 138 D61 0.02726 -0.02726 0.000001000.00000 139 D62 0.01691 -0.01691 0.000001000.00000 140 D63 0.02124 -0.02124 0.000001000.00000 141 D64 0.01627 -0.01627 0.000001000.00000 142 D65 0.08430 -0.08430 0.000001000.00000 143 D66 -0.01508 0.01508 0.000001000.00000 144 D67 0.00040 -0.00040 0.000001000.00000 145 D68 0.04856 -0.04856 0.000001000.00000 146 D69 -0.02708 0.02708 0.000001000.00000 147 D70 -0.01160 0.01160 0.000001000.00000 148 D71 0.03656 -0.03656 0.000001000.00000 149 D72 -0.00451 0.00451 0.000001000.00000 150 D73 0.00573 -0.00573 0.000001000.00000 151 D74 0.00239 -0.00239 0.000001000.00000 152 D75 0.03772 -0.03772 0.000001000.00000 153 D76 0.05220 -0.05220 0.000001000.00000 154 D77 -0.03205 0.03205 0.000001000.00000 155 D78 0.00328 -0.00328 0.000001000.00000 156 D79 0.01777 -0.01777 0.000001000.00000 157 D80 -0.09081 0.09081 0.000001000.00000 158 D81 -0.05548 0.05548 0.000001000.00000 159 D82 -0.04100 0.04100 0.000001000.00000 160 D83 0.09248 -0.09248 0.000001000.00000 161 D84 0.14453 -0.14453 0.000001000.00000 162 D85 -0.06631 0.06631 0.000001000.00000 163 D86 -0.07368 0.07368 0.000001000.00000 164 D87 -0.00603 0.00603 0.000001000.00000 165 D88 -0.01340 0.01340 0.000001000.00000 166 D89 -0.02658 0.02658 0.000001000.00000 167 D90 -0.03395 0.03395 0.000001000.00000 168 D91 0.00672 -0.00672 0.000001000.00000 169 D92 0.01360 -0.01360 0.000001000.00000 RFO step: Lambda0=4.338760065D-02 Lambda=-2.41427466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04177120 RMS(Int)= 0.00125536 Iteration 2 RMS(Cart)= 0.00169992 RMS(Int)= 0.00026514 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00026514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85038 -0.02292 0.00000 -0.00036 -0.00035 2.85003 R2 2.07617 -0.00131 0.00000 0.00497 0.00497 2.08114 R3 2.93122 -0.00762 0.00000 0.00014 -0.00016 2.93106 R4 3.47083 -0.04275 0.00000 -0.13819 -0.13813 3.33270 R5 2.80346 -0.01724 0.00000 -0.01946 -0.01950 2.78396 R6 2.06043 -0.00094 0.00000 -0.00150 -0.00150 2.05893 R7 2.91392 -0.00083 0.00000 -0.00847 -0.00816 2.90576 R8 4.80248 -0.03519 0.00000 0.21447 0.21449 5.01698 R9 2.53894 0.01574 0.00000 0.00361 0.00358 2.54252 R10 2.05493 0.00043 0.00000 0.00054 0.00054 2.05547 R11 2.05239 0.00002 0.00000 -0.00019 -0.00019 2.05219 R12 2.05985 0.00487 0.00000 -0.00228 -0.00277 2.05708 R13 2.07229 0.00123 0.00000 0.00167 0.00167 2.07396 R14 2.94389 0.00537 0.00000 0.00099 0.00111 2.94500 R15 7.95894 -0.00957 0.00000 0.10437 0.10447 8.06341 R16 2.06547 0.00009 0.00000 -0.00088 -0.00088 2.06459 R17 2.07226 -0.00013 0.00000 0.00031 0.00031 2.07258 R18 2.82348 -0.00935 0.00000 -0.01796 -0.01795 2.80553 R19 2.66261 -0.00094 0.00000 0.01288 0.01284 2.67545 R20 2.26403 0.00456 0.00000 0.00046 0.00046 2.26448 R21 2.88055 -0.01277 0.00000 -0.00927 -0.00930 2.87125 R22 2.06224 0.00449 0.00000 -0.00254 -0.00261 2.05963 R23 2.88066 -0.00417 0.00000 0.00433 0.00434 2.88501 R24 2.06418 -0.00161 0.00000 -0.00068 -0.00068 2.06350 R25 2.61383 -0.00418 0.00000 -0.00697 -0.00701 2.60683 R26 2.26526 0.00245 0.00000 0.00067 0.00067 2.26594 A1 1.93980 -0.00192 0.00000 -0.01794 -0.01801 1.92179 A2 1.89384 0.01287 0.00000 0.00299 0.00230 1.89613 A3 2.09093 -0.01687 0.00000 0.01189 0.01194 2.10287 A4 1.89401 -0.00096 0.00000 -0.01764 -0.01759 1.87642 A5 1.60497 0.01415 0.00000 0.01225 0.01221 1.61718 A6 2.01392 -0.00650 0.00000 0.00302 0.00339 2.01731 A7 2.02098 0.00254 0.00000 0.01630 0.01597 2.03695 A8 1.90857 0.00624 0.00000 0.01001 0.00906 1.91763 A9 1.72684 -0.00717 0.00000 -0.03463 -0.03448 1.69236 A10 1.98527 0.00191 0.00000 0.01701 0.01685 2.00212 A11 2.05287 -0.00506 0.00000 0.00901 0.00910 2.06197 A12 1.73360 0.00064 0.00000 -0.02882 -0.02874 1.70487 A13 2.01956 0.00360 0.00000 0.00790 0.00801 2.02757 A14 2.11040 -0.00215 0.00000 -0.00293 -0.00298 2.10742 A15 2.15313 -0.00145 0.00000 -0.00501 -0.00506 2.14807 A16 2.02257 -0.00258 0.00000 0.01054 0.01070 2.03327 A17 2.11096 -0.00033 0.00000 -0.00366 -0.00375 2.10722 A18 2.14964 0.00290 0.00000 -0.00686 -0.00695 2.14269 A19 1.93917 0.00194 0.00000 0.00662 0.00651 1.94568 A20 1.89523 -0.00010 0.00000 -0.00184 -0.00182 1.89341 A21 1.92250 -0.00059 0.00000 0.00578 0.00612 1.92863 A22 1.84927 -0.00095 0.00000 -0.00334 -0.00321 1.84606 A23 1.92960 0.00044 0.00000 -0.00362 -0.00392 1.92569 A24 1.92661 -0.00076 0.00000 -0.00402 -0.00416 1.92245 A25 1.20758 -0.00399 0.00000 -0.01403 -0.01458 1.19301 A26 1.93770 -0.00009 0.00000 0.01016 0.00991 1.94762 A27 1.88778 -0.00429 0.00000 -0.00084 -0.00089 1.88690 A28 1.91670 0.00347 0.00000 -0.00187 -0.00167 1.91503 A29 1.93407 0.00140 0.00000 -0.00050 -0.00045 1.93362 A30 1.92461 -0.00080 0.00000 -0.00784 -0.00777 1.91684 A31 1.86109 0.00030 0.00000 0.00059 0.00054 1.86164 A32 1.89696 -0.00331 0.00000 -0.00689 -0.00689 1.89007 A33 2.27795 0.00468 0.00000 0.01059 0.01057 2.28851 A34 2.10758 -0.00144 0.00000 -0.00405 -0.00407 2.10351 A35 1.98003 -0.00534 0.00000 0.02011 0.02052 2.00054 A36 1.91541 -0.01020 0.00000 -0.05082 -0.05126 1.86416 A37 1.75253 0.00357 0.00000 -0.02151 -0.02162 1.73091 A38 1.85853 0.00738 0.00000 0.01205 0.01209 1.87062 A39 1.95261 0.00251 0.00000 0.02505 0.02504 1.97765 A40 2.00739 0.00091 0.00000 0.01281 0.01120 2.01859 A41 1.68083 0.01993 0.00000 0.03756 0.03773 1.71856 A42 2.10266 -0.01197 0.00000 -0.01369 -0.01361 2.08905 A43 1.96979 -0.00838 0.00000 -0.02130 -0.02184 1.94795 A44 1.80726 -0.00432 0.00000 -0.00526 -0.00527 1.80199 A45 1.97077 -0.00181 0.00000 0.00151 0.00183 1.97261 A46 1.91249 0.00825 0.00000 0.00718 0.00691 1.91941 A47 1.91797 0.00287 0.00000 -0.00036 -0.00036 1.91760 A48 2.23669 -0.00138 0.00000 -0.00455 -0.00456 2.23213 A49 2.12850 -0.00151 0.00000 0.00487 0.00486 2.13336 A50 1.94355 -0.00266 0.00000 0.00025 0.00020 1.94375 A51 0.60557 -0.00581 0.00000 0.02569 0.02610 0.63167 D1 3.03810 -0.00336 0.00000 -0.05083 -0.05079 2.98731 D2 -0.09754 -0.00173 0.00000 -0.05339 -0.05329 -0.15083 D3 0.95684 -0.00914 0.00000 -0.02027 -0.02021 0.93663 D4 -2.17879 -0.00752 0.00000 -0.02283 -0.02271 -2.20150 D5 -1.40743 0.00401 0.00000 -0.04106 -0.04129 -1.44872 D6 1.74012 0.00563 0.00000 -0.04362 -0.04379 1.69633 D7 -0.86836 0.00812 0.00000 0.03733 0.03733 -0.83102 D8 1.25716 0.00699 0.00000 0.04250 0.04242 1.29958 D9 -3.00136 0.00682 0.00000 0.04172 0.04167 -2.95969 D10 -2.97814 0.00340 0.00000 0.06766 0.06775 -2.91038 D11 -0.85262 0.00227 0.00000 0.07283 0.07284 -0.77978 D12 1.17204 0.00210 0.00000 0.07205 0.07209 1.24413 D13 1.53406 -0.01006 0.00000 0.06149 0.06153 1.59558 D14 -2.62361 -0.01119 0.00000 0.06665 0.06661 -2.55700 D15 -0.59895 -0.01136 0.00000 0.06588 0.06586 -0.53309 D16 1.10957 -0.00130 0.00000 0.01729 0.01738 1.12695 D17 3.02567 0.00280 0.00000 0.03143 0.03132 3.05699 D18 -0.95249 -0.00699 0.00000 0.00286 0.00314 -0.94935 D19 3.13093 0.00033 0.00000 0.00761 0.00770 3.13863 D20 -1.23615 0.00443 0.00000 0.02175 0.02164 -1.21451 D21 1.06887 -0.00536 0.00000 -0.00682 -0.00654 1.06233 D22 -1.20459 0.00520 0.00000 -0.00521 -0.00499 -1.20958 D23 0.71151 0.00930 0.00000 0.00892 0.00895 0.72046 D24 3.01653 -0.00050 0.00000 -0.01964 -0.01923 2.99731 D25 3.06345 -0.00376 0.00000 -0.02020 -0.02036 3.04309 D26 -0.09184 -0.00367 0.00000 -0.02277 -0.02289 -0.11473 D27 -0.94947 0.00691 0.00000 0.02715 0.02725 -0.92222 D28 2.17842 0.00699 0.00000 0.02458 0.02472 2.20314 D29 0.85254 0.00628 0.00000 -0.01554 -0.01551 0.83703 D30 -2.30275 0.00636 0.00000 -0.01810 -0.01804 -2.32079 D31 3.07841 -0.00568 0.00000 -0.00490 -0.00516 3.07325 D32 -1.17761 -0.00580 0.00000 -0.00630 -0.00647 -1.18408 D33 0.93409 -0.00716 0.00000 -0.00886 -0.00899 0.92509 D34 -0.91530 0.00502 0.00000 0.04109 0.04103 -0.87428 D35 1.11186 0.00490 0.00000 0.03969 0.03972 1.15158 D36 -3.05962 0.00354 0.00000 0.03713 0.03720 -3.02243 D37 1.28107 0.00031 0.00000 0.04179 0.04156 1.32263 D38 -2.97495 0.00019 0.00000 0.04038 0.04025 -2.93470 D39 -0.86326 -0.00117 0.00000 0.03782 0.03773 -0.82553 D40 -2.98403 -0.00261 0.00000 0.01183 0.01159 -2.97244 D41 -0.90764 -0.00379 0.00000 0.00491 0.00419 -0.90345 D42 1.21324 -0.00528 0.00000 -0.01401 -0.01425 1.19899 D43 1.11030 0.00245 0.00000 0.01226 0.01234 1.12264 D44 -3.09650 0.00127 0.00000 0.00534 0.00494 -3.09156 D45 -0.97563 -0.00022 0.00000 -0.01357 -0.01350 -0.98912 D46 -1.03874 0.00232 0.00000 0.00725 0.00753 -1.03120 D47 1.03765 0.00114 0.00000 0.00033 0.00014 1.03779 D48 -3.12466 -0.00035 0.00000 -0.01858 -0.01830 3.14022 D49 -0.02646 0.00272 0.00000 -0.01385 -0.01374 -0.04020 D50 3.10903 0.00104 0.00000 -0.01121 -0.01117 3.09786 D51 3.12921 0.00263 0.00000 -0.01124 -0.01116 3.11804 D52 -0.01849 0.00096 0.00000 -0.00860 -0.00860 -0.02708 D53 -0.66131 0.00253 0.00000 -0.04636 -0.04640 -0.70771 D54 -2.71658 0.00218 0.00000 -0.04570 -0.04575 -2.76233 D55 1.47892 0.00342 0.00000 -0.03693 -0.03679 1.44212 D56 -0.03556 -0.00350 0.00000 -0.01640 -0.01663 -0.05219 D57 -2.13382 0.00103 0.00000 -0.02175 -0.02184 -2.15566 D58 2.09284 0.00029 0.00000 -0.01727 -0.01741 2.07543 D59 -2.18549 -0.00585 0.00000 -0.02629 -0.02644 -2.21192 D60 1.99944 -0.00133 0.00000 -0.03164 -0.03164 1.96780 D61 -0.05709 -0.00206 0.00000 -0.02716 -0.02721 -0.08430 D62 2.05724 -0.00449 0.00000 -0.01755 -0.01765 2.03960 D63 -0.04101 0.00004 0.00000 -0.02289 -0.02285 -0.06387 D64 -2.09754 -0.00070 0.00000 -0.01841 -0.01842 -2.11596 D65 -1.66102 0.00455 0.00000 -0.02650 -0.02594 -1.68696 D66 2.10706 -0.00903 0.00000 -0.04594 -0.04635 2.06071 D67 -0.00170 0.00187 0.00000 -0.00297 -0.00294 -0.00464 D68 -2.20856 -0.00625 0.00000 -0.04448 -0.04416 -2.25273 D69 -0.99363 -0.00701 0.00000 -0.03555 -0.03593 -1.02956 D70 -3.10239 0.00388 0.00000 0.00742 0.00748 -3.09490 D71 0.97394 -0.00424 0.00000 -0.03409 -0.03375 0.94019 D72 0.02067 -0.00064 0.00000 0.00631 0.00626 0.02693 D73 3.12608 -0.00225 0.00000 -0.00246 -0.00243 3.12364 D74 -0.01022 -0.00121 0.00000 -0.00555 -0.00539 -0.01561 D75 -2.16512 0.00563 0.00000 -0.00297 -0.00311 -2.16823 D76 2.05107 -0.00068 0.00000 -0.00911 -0.00908 2.04199 D77 2.13949 -0.00909 0.00000 -0.00351 -0.00320 2.13629 D78 -0.01541 -0.00225 0.00000 -0.00093 -0.00092 -0.01634 D79 -2.08241 -0.00856 0.00000 -0.00707 -0.00689 -2.08930 D80 -1.97016 0.00046 0.00000 0.04696 0.04760 -1.92256 D81 2.15812 0.00731 0.00000 0.04954 0.04987 2.20800 D82 0.09112 0.00100 0.00000 0.04340 0.04391 0.13503 D83 -1.67198 0.00796 0.00000 -0.05835 -0.05724 -1.72922 D84 2.48792 -0.00462 0.00000 -0.10415 -0.10367 2.38424 D85 -1.81882 -0.01463 0.00000 -0.03234 -0.03243 -1.85125 D86 1.33180 -0.01116 0.00000 -0.02620 -0.02631 1.30548 D87 0.02834 0.00200 0.00000 0.00469 0.00467 0.03301 D88 -3.10423 0.00548 0.00000 0.01083 0.01079 -3.09344 D89 2.13528 0.00153 0.00000 0.00706 0.00726 2.14254 D90 -0.99729 0.00500 0.00000 0.01320 0.01338 -0.98392 D91 -0.03134 -0.00094 0.00000 -0.00700 -0.00695 -0.03829 D92 3.10189 -0.00416 0.00000 -0.01274 -0.01272 3.08918 Item Value Threshold Converged? Maximum Force 0.042745 0.000450 NO RMS Force 0.007336 0.000300 NO Maximum Displacement 0.154170 0.001800 NO RMS Displacement 0.042456 0.001200 NO Predicted change in Energy=-3.409556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991662 -1.185022 -0.111038 2 6 0 -1.375935 1.448179 0.091409 3 6 0 -2.414035 0.708380 -0.647100 4 6 0 -2.245708 -0.623722 -0.733046 5 1 0 -1.034288 -2.285432 -0.099994 6 1 0 -1.451780 2.535061 0.086114 7 1 0 -3.267698 1.227788 -1.076737 8 1 0 -2.965199 -1.277013 -1.217693 9 6 0 -1.179505 0.824237 1.482998 10 1 0 -0.369650 1.308140 2.026079 11 1 0 -2.085415 1.003902 2.075905 12 6 0 -0.911835 -0.706265 1.362114 13 1 0 -1.641272 -1.274623 1.943938 14 1 0 0.075383 -0.945083 1.775937 15 6 0 2.028164 0.652190 -0.470140 16 6 0 0.720405 0.333414 -1.096445 17 6 0 0.531469 -1.171099 -0.999927 18 6 0 1.811776 -1.641154 -0.313914 19 8 0 2.607890 -0.555666 -0.012469 20 1 0 0.603493 0.760791 -2.092227 21 1 0 0.432429 -1.652488 -1.975027 22 8 0 2.575159 1.700908 -0.277943 23 8 0 2.141933 -2.766011 -0.061940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668782 0.000000 3 C 2.428061 1.473210 0.000000 4 C 1.508173 2.393534 1.345443 0.000000 5 H 1.101291 3.754092 3.341547 2.151645 0.000000 6 H 3.753610 1.089538 2.190958 3.358460 4.842116 7 H 3.454644 2.234257 1.087710 2.142586 4.276080 8 H 2.264509 3.415579 2.138024 1.085974 2.448383 9 C 2.571645 1.537663 2.464712 2.853810 3.492420 10 H 3.342159 2.185216 3.418348 3.855446 4.227966 11 H 3.281829 2.153827 2.758637 3.250394 4.081559 12 C 1.551050 2.543955 2.880063 2.485102 2.155580 13 H 2.157069 3.303925 3.353050 2.820507 2.359624 14 H 2.181015 3.266750 3.847369 3.433036 2.558715 15 C 3.552978 3.540737 4.446077 4.468004 4.259723 16 C 2.491556 2.654871 3.188609 3.137834 3.306088 17 C 1.763589 3.419037 3.511826 2.843160 2.122077 18 C 2.847539 4.457551 4.846524 4.204048 2.925907 19 O 3.655486 4.460610 5.217307 4.907268 4.033014 20 H 3.202471 3.026368 3.346134 3.447057 3.991340 21 H 2.391865 4.141795 3.929306 3.126227 2.463254 22 O 4.591150 3.976359 5.100337 5.371386 5.380583 23 O 3.510179 5.491658 5.759397 4.928609 3.212597 6 7 8 9 10 6 H 0.000000 7 H 2.521654 0.000000 8 H 4.303749 2.526935 0.000000 9 C 2.225385 3.328010 3.859753 0.000000 10 H 2.537678 4.246482 4.893052 1.088560 0.000000 11 H 2.589442 3.374474 4.101754 1.097493 1.743242 12 C 3.525040 3.903671 3.346261 1.558428 2.189210 13 H 4.242772 4.246387 3.427638 2.197933 2.880006 14 H 4.159222 4.902581 4.279853 2.188847 2.310333 15 C 3.995577 5.361476 5.405029 3.759453 3.522910 16 C 3.311206 4.087207 4.023911 3.241002 3.447966 17 C 4.341472 4.493798 3.505044 3.615759 4.014394 18 C 5.315222 5.883347 4.875337 4.272564 4.351152 19 O 5.103257 6.231846 5.747367 4.299408 4.061428 20 H 3.480999 4.029321 4.201550 3.995666 4.266972 21 H 5.033300 4.774290 3.501202 4.548674 5.041578 22 O 4.128509 5.916155 6.359773 4.238745 3.759612 23 O 6.406096 6.800320 5.443866 5.129198 5.221742 11 12 13 14 15 11 H 0.000000 12 C 2.193503 0.000000 13 H 2.325157 1.092533 0.000000 14 H 2.925332 1.096760 1.756053 0.000000 15 C 4.850523 3.721041 4.796367 3.377794 0.000000 16 C 4.287889 3.128842 4.172198 3.209546 1.484624 17 C 4.586878 2.806855 3.660309 2.822148 2.417675 18 C 5.281633 3.331838 4.141953 2.804826 2.308821 19 O 5.368488 3.781616 4.732843 3.124681 1.415789 20 H 4.966151 4.047338 5.047030 4.260470 2.161631 21 H 5.459487 3.720067 4.449866 3.833749 3.181603 22 O 5.267577 4.543500 5.618614 4.179542 1.198313 23 O 6.054180 3.949175 4.534360 3.311224 3.444368 16 17 18 19 20 16 C 0.000000 17 C 1.519398 0.000000 18 C 2.387962 1.526680 0.000000 19 O 2.351183 2.380200 1.379475 0.000000 20 H 1.089909 2.220474 3.223614 3.174280 0.000000 21 H 2.190581 1.091955 2.159172 3.128463 2.422171 22 O 2.445424 3.598104 3.428327 2.272372 2.839527 23 O 3.563338 2.452990 1.199082 2.259467 4.350540 21 22 23 21 H 0.000000 22 O 4.326275 0.000000 23 O 2.796827 4.493074 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943448 -1.238999 -0.078805 2 6 0 -2.003486 1.209311 -0.011762 3 6 0 -2.742891 0.217272 -0.811442 4 6 0 -2.233302 -1.027775 -0.831299 5 1 0 -0.705189 -2.313090 -0.029793 6 1 0 -2.352846 2.239938 -0.065128 7 1 0 -3.655313 0.493655 -1.335094 8 1 0 -2.712582 -1.850771 -1.353128 9 6 0 -1.789317 0.676160 1.414523 10 1 0 -1.185553 1.359532 2.009027 11 1 0 -2.763771 0.624943 1.916826 12 6 0 -1.130236 -0.735523 1.376316 13 1 0 -1.743256 -1.464286 1.911797 14 1 0 -0.159266 -0.706652 1.885500 15 6 0 1.528757 1.307979 -0.236135 16 6 0 0.411838 0.654949 -0.964250 17 6 0 0.604044 -0.846061 -0.827882 18 6 0 1.889767 -0.961482 -0.012809 19 8 0 2.350284 0.296307 0.317104 20 1 0 0.286204 1.024086 -1.982020 21 1 0 0.725131 -1.350145 -1.788925 22 8 0 1.769439 2.464656 -0.035822 23 8 0 2.469787 -1.959987 0.310244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617153 0.6953663 0.5595024 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.9462711113 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.59D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003760 0.000527 0.001538 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.624784284 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006305606 -0.059443361 -0.003816943 2 6 -0.014634815 -0.023883982 0.004678974 3 6 0.020143953 0.018839237 0.005157697 4 6 0.023572979 -0.013515847 -0.002870508 5 1 -0.012184285 0.001928960 0.005711325 6 1 0.010397445 0.000021389 -0.006495572 7 1 0.001703347 0.000881125 -0.003370200 8 1 0.002256751 -0.000813116 -0.002552343 9 6 0.013355324 -0.001666354 -0.010111400 10 1 0.003749840 0.003307500 0.000188753 11 1 -0.002372791 0.001456226 -0.002038907 12 6 0.013033561 0.009021816 -0.008892170 13 1 -0.001093450 -0.000378461 -0.001381813 14 1 -0.000497034 0.000013420 0.000529561 15 6 -0.017775460 0.000172505 0.004360849 16 6 0.008031396 -0.005381134 -0.010067299 17 6 -0.031966696 0.068269028 0.011487615 18 6 -0.011710774 0.001155899 0.008660774 19 8 -0.001097564 -0.003598745 0.001667764 20 1 -0.007391622 0.008383113 0.006486151 21 1 -0.008855251 -0.005072461 0.004528115 22 8 0.005795120 0.002698205 -0.001607685 23 8 0.001234418 -0.002394963 -0.000252738 ------------------------------------------------------------------- Cartesian Forces: Max 0.068269028 RMS 0.014173995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035842951 RMS 0.006701864 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02867 0.00003 0.00141 0.00428 0.00662 Eigenvalues --- 0.00890 0.01049 0.01252 0.01292 0.01430 Eigenvalues --- 0.01907 0.02298 0.02415 0.02749 0.03135 Eigenvalues --- 0.03270 0.03486 0.03731 0.03806 0.04030 Eigenvalues --- 0.04179 0.04278 0.04549 0.04735 0.05103 Eigenvalues --- 0.05308 0.05707 0.06616 0.06969 0.07228 Eigenvalues --- 0.07986 0.09027 0.10389 0.10754 0.11305 Eigenvalues --- 0.13728 0.14247 0.14811 0.15088 0.18339 Eigenvalues --- 0.20671 0.21065 0.21873 0.22493 0.22724 Eigenvalues --- 0.23691 0.26079 0.29179 0.29641 0.29868 Eigenvalues --- 0.31701 0.32759 0.33403 0.33905 0.34107 Eigenvalues --- 0.34320 0.34338 0.34762 0.36145 0.36234 Eigenvalues --- 0.53118 0.93322 0.943671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D6 D53 1 0.73356 0.43957 0.19040 -0.10679 -0.10136 D28 D13 A51 D14 D15 1 0.09953 0.09918 0.09686 0.09213 0.08993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00488 -0.05244 -0.03606 -0.02867 2 R2 -0.00451 -0.00525 -0.00307 0.00003 3 R3 0.01333 -0.01528 -0.00191 0.00141 4 R4 -0.20620 0.43957 -0.00427 0.00428 5 R5 0.03273 -0.06711 -0.01449 0.00662 6 R6 0.00184 0.00009 -0.00875 0.00890 7 R7 0.01159 -0.03269 -0.00625 0.01049 8 R8 -0.71165 0.73356 -0.01234 0.01252 9 R9 -0.00526 0.02726 -0.01104 0.01292 10 R10 -0.00065 0.00099 -0.00002 0.01430 11 R11 0.00028 0.00089 0.01372 0.01907 12 R12 0.02364 -0.01416 0.02053 0.02298 13 R13 -0.00214 0.00270 0.00536 0.02415 14 R14 -0.00061 -0.00034 -0.01484 0.02749 15 R15 -0.23926 0.19040 -0.00856 0.03135 16 R16 0.00076 0.00114 0.00385 0.03270 17 R17 -0.00054 -0.00129 0.00348 0.03486 18 R18 0.02117 -0.02022 -0.01340 0.03731 19 R19 -0.01537 0.01302 -0.00451 0.03806 20 R20 -0.00038 0.00349 -0.01425 0.04030 21 R21 0.01915 -0.07469 -0.00462 0.04179 22 R22 0.01287 -0.01635 -0.00438 0.04278 23 R23 -0.00147 -0.00727 -0.00880 0.04549 24 R24 0.00167 -0.00050 -0.00302 0.04735 25 R25 0.00448 -0.00679 0.00656 0.05103 26 R26 -0.00080 0.00309 0.00986 0.05308 27 A1 0.00193 0.02209 0.02745 0.05707 28 A2 0.00731 0.02707 0.01172 0.06616 29 A3 -0.08547 0.01448 -0.01756 0.06969 30 A4 0.00412 0.02735 0.00697 0.07228 31 A5 0.08692 -0.08309 -0.01574 0.07986 32 A6 0.00619 -0.01725 0.01468 0.09027 33 A7 -0.02237 0.02111 -0.00511 0.10389 34 A8 0.00435 0.03918 0.00369 0.10754 35 A9 0.03865 -0.05361 -0.00576 0.11305 36 A10 -0.03174 0.01722 -0.00310 0.13728 37 A11 -0.04444 0.02936 0.01644 0.14247 38 A12 0.08030 -0.07510 0.02516 0.14811 39 A13 -0.01539 0.02161 0.00925 0.15088 40 A14 0.00622 -0.00219 0.00342 0.18339 41 A15 0.00919 -0.01922 0.00979 0.20671 42 A16 -0.02560 0.02282 -0.00317 0.21065 43 A17 0.01059 -0.00408 -0.00496 0.21873 44 A18 0.01500 -0.01866 0.00125 0.22493 45 A19 0.00095 -0.01047 0.01170 0.22724 46 A20 -0.00340 -0.01803 0.00223 0.23691 47 A21 -0.01733 0.02745 -0.02088 0.26079 48 A22 0.00142 0.00713 0.01267 0.29179 49 A23 0.01021 0.00345 0.00106 0.29641 50 A24 0.00906 -0.01131 -0.00041 0.29868 51 A25 -0.01217 0.05381 -0.00085 0.31701 52 A26 -0.01912 0.01118 -0.00855 0.32759 53 A27 0.00588 -0.00292 -0.00042 0.33403 54 A28 0.00269 -0.00113 0.00125 0.33905 55 A29 0.00035 -0.00976 -0.00305 0.34107 56 A30 0.01258 0.00202 -0.00146 0.34320 57 A31 -0.00167 0.00003 -0.00142 0.34338 58 A32 0.01079 -0.00406 -0.00072 0.34762 59 A33 -0.01281 0.01081 -0.00094 0.36145 60 A34 0.00261 -0.00692 0.00015 0.36234 61 A35 -0.03384 -0.00165 0.01593 0.53118 62 A36 0.02367 -0.01440 0.00222 0.93322 63 A37 0.08074 -0.05951 0.00387 0.94367 64 A38 -0.01636 0.01054 0.000001000.00000 65 A39 -0.03415 0.02990 0.000001000.00000 66 A40 -0.01343 0.02902 0.000001000.00000 67 A41 0.04810 -0.03836 0.000001000.00000 68 A42 -0.05175 -0.00871 0.000001000.00000 69 A43 0.02855 -0.01770 0.000001000.00000 70 A44 0.00351 0.01421 0.000001000.00000 71 A45 -0.01857 0.03025 0.000001000.00000 72 A46 -0.00750 0.02117 0.000001000.00000 73 A47 0.00300 -0.00783 0.000001000.00000 74 A48 0.00328 0.00314 0.000001000.00000 75 A49 -0.00617 0.00477 0.000001000.00000 76 A50 -0.00067 -0.01292 0.000001000.00000 77 A51 -0.09859 0.09686 0.000001000.00000 78 D1 0.04457 0.00010 0.000001000.00000 79 D2 0.04858 -0.02392 0.000001000.00000 80 D3 0.03418 -0.06149 0.000001000.00000 81 D4 0.03820 -0.08551 0.000001000.00000 82 D5 0.11068 -0.08277 0.000001000.00000 83 D6 0.11470 -0.10679 0.000001000.00000 84 D7 -0.06362 0.06502 0.000001000.00000 85 D8 -0.07135 0.05796 0.000001000.00000 86 D9 -0.06861 0.05576 0.000001000.00000 87 D10 -0.07224 0.00849 0.000001000.00000 88 D11 -0.07998 0.00144 0.000001000.00000 89 D12 -0.07724 -0.00076 0.000001000.00000 90 D13 -0.18028 0.09918 0.000001000.00000 91 D14 -0.18802 0.09213 0.000001000.00000 92 D15 -0.18528 0.08993 0.000001000.00000 93 D16 -0.04510 0.03110 0.000001000.00000 94 D17 -0.02818 0.01954 0.000001000.00000 95 D18 -0.06071 0.02391 0.000001000.00000 96 D19 -0.01242 0.00660 0.000001000.00000 97 D20 0.00450 -0.00496 0.000001000.00000 98 D21 -0.02803 -0.00059 0.000001000.00000 99 D22 0.03977 -0.01046 0.000001000.00000 100 D23 0.05669 -0.02202 0.000001000.00000 101 D24 0.02415 -0.01765 0.000001000.00000 102 D25 0.02263 -0.00004 0.000001000.00000 103 D26 0.02415 0.01394 0.000001000.00000 104 D27 -0.04117 0.08555 0.000001000.00000 105 D28 -0.03965 0.09953 0.000001000.00000 106 D29 0.06158 -0.00901 0.000001000.00000 107 D30 0.06310 0.00498 0.000001000.00000 108 D31 0.01291 -0.05909 0.000001000.00000 109 D32 0.01312 -0.06720 0.000001000.00000 110 D33 0.01149 -0.07575 0.000001000.00000 111 D34 -0.04516 0.02631 0.000001000.00000 112 D35 -0.04495 0.01821 0.000001000.00000 113 D36 -0.04658 0.00965 0.000001000.00000 114 D37 -0.06128 0.02042 0.000001000.00000 115 D38 -0.06107 0.01231 0.000001000.00000 116 D39 -0.06270 0.00376 0.000001000.00000 117 D40 -0.00929 0.00734 0.000001000.00000 118 D41 -0.03357 0.00966 0.000001000.00000 119 D42 -0.00383 0.01000 0.000001000.00000 120 D43 0.01353 0.00519 0.000001000.00000 121 D44 -0.01074 0.00751 0.000001000.00000 122 D45 0.01900 0.00786 0.000001000.00000 123 D46 0.01732 0.02345 0.000001000.00000 124 D47 -0.00695 0.02577 0.000001000.00000 125 D48 0.02279 0.02612 0.000001000.00000 126 D49 0.01593 -0.01559 0.000001000.00000 127 D50 0.01181 0.00900 0.000001000.00000 128 D51 0.01441 -0.03012 0.000001000.00000 129 D52 0.01030 -0.00553 0.000001000.00000 130 D53 0.11474 -0.10136 0.000001000.00000 131 D54 0.11747 -0.07851 0.000001000.00000 132 D55 0.10045 -0.07101 0.000001000.00000 133 D56 0.03141 0.00523 0.000001000.00000 134 D57 0.03660 0.00807 0.000001000.00000 135 D58 0.03068 0.01269 0.000001000.00000 136 D59 0.03513 -0.00293 0.000001000.00000 137 D60 0.04032 -0.00010 0.000001000.00000 138 D61 0.03440 0.00452 0.000001000.00000 139 D62 0.02194 -0.00694 0.000001000.00000 140 D63 0.02713 -0.00411 0.000001000.00000 141 D64 0.02121 0.00052 0.000001000.00000 142 D65 0.07832 -0.02838 0.000001000.00000 143 D66 -0.00040 -0.02043 0.000001000.00000 144 D67 0.00145 -0.00867 0.000001000.00000 145 D68 0.05765 -0.07759 0.000001000.00000 146 D69 -0.01455 -0.01610 0.000001000.00000 147 D70 -0.01269 -0.00433 0.000001000.00000 148 D71 0.04350 -0.07326 0.000001000.00000 149 D72 -0.00553 0.00734 0.000001000.00000 150 D73 0.00627 0.00415 0.000001000.00000 151 D74 0.00210 -0.00860 0.000001000.00000 152 D75 0.03856 0.01064 0.000001000.00000 153 D76 0.05470 -0.03861 0.000001000.00000 154 D77 -0.03392 -0.01279 0.000001000.00000 155 D78 0.00254 0.00645 0.000001000.00000 156 D79 0.01868 -0.04280 0.000001000.00000 157 D80 -0.10373 0.05822 0.000001000.00000 158 D81 -0.06727 0.07745 0.000001000.00000 159 D82 -0.05113 0.02820 0.000001000.00000 160 D83 0.09319 -0.01835 0.000001000.00000 161 D84 0.15736 -0.08391 0.000001000.00000 162 D85 -0.04501 0.03916 0.000001000.00000 163 D86 -0.05344 0.03365 0.000001000.00000 164 D87 -0.00587 -0.00217 0.000001000.00000 165 D88 -0.01429 -0.00768 0.000001000.00000 166 D89 -0.02934 0.05171 0.000001000.00000 167 D90 -0.03777 0.04620 0.000001000.00000 168 D91 0.00727 -0.00264 0.000001000.00000 169 D92 0.01522 0.00249 0.000001000.00000 RFO step: Lambda0=2.446709918D-02 Lambda=-5.29409151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03716405 RMS(Int)= 0.00159080 Iteration 2 RMS(Cart)= 0.00216253 RMS(Int)= 0.00062464 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00062464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85003 -0.02135 0.00000 -0.04850 -0.04797 2.80207 R2 2.08114 -0.00140 0.00000 -0.00182 -0.00182 2.07932 R3 2.93106 -0.00580 0.00000 -0.01258 -0.01258 2.91848 R4 3.33270 -0.03584 0.00000 0.02515 0.02579 3.35849 R5 2.78396 -0.01567 0.00000 -0.05289 -0.05288 2.73108 R6 2.05893 -0.00067 0.00000 -0.00144 -0.00144 2.05749 R7 2.90576 -0.00146 0.00000 -0.02156 -0.02185 2.88392 R8 5.01698 -0.03049 0.00000 0.21607 0.21480 5.23178 R9 2.54252 0.01551 0.00000 0.02145 0.02202 2.56454 R10 2.05547 0.00042 0.00000 0.00109 0.00109 2.05656 R11 2.05219 0.00013 0.00000 0.00049 0.00049 2.05268 R12 2.05708 0.00573 0.00000 0.00360 0.00346 2.06054 R13 2.07396 0.00109 0.00000 0.00266 0.00266 2.07662 R14 2.94500 0.00476 0.00000 0.00072 0.00093 2.94593 R15 8.06341 -0.00835 0.00000 0.04309 0.04364 8.10705 R16 2.06459 0.00019 0.00000 0.00077 0.00077 2.06536 R17 2.07258 -0.00025 0.00000 -0.00120 -0.00120 2.07138 R18 2.80553 -0.00830 0.00000 -0.02439 -0.02408 2.78146 R19 2.67545 -0.00059 0.00000 0.01405 0.01433 2.68978 R20 2.26448 0.00475 0.00000 0.00318 0.00318 2.26767 R21 2.87125 -0.01198 0.00000 -0.05670 -0.05733 2.81392 R22 2.05963 0.00371 0.00000 -0.00355 -0.00400 2.05563 R23 2.88501 -0.00358 0.00000 -0.00713 -0.00750 2.87750 R24 2.06350 -0.00100 0.00000 -0.00162 -0.00162 2.06188 R25 2.60683 -0.00415 0.00000 -0.00793 -0.00806 2.59877 R26 2.26594 0.00254 0.00000 0.00296 0.00296 2.26890 A1 1.92179 -0.00203 0.00000 0.00727 0.00713 1.92891 A2 1.89613 0.01235 0.00000 0.04136 0.03932 1.93546 A3 2.10287 -0.01651 0.00000 -0.05269 -0.05194 2.05092 A4 1.87642 -0.00078 0.00000 0.01154 0.01158 1.88800 A5 1.61718 0.01394 0.00000 0.01937 0.01945 1.63663 A6 2.01731 -0.00569 0.00000 -0.02183 -0.02156 1.99575 A7 2.03695 0.00195 0.00000 0.01968 0.01815 2.05510 A8 1.91763 0.00644 0.00000 0.04463 0.04251 1.96014 A9 1.69236 -0.00672 0.00000 -0.04957 -0.04880 1.64355 A10 2.00212 0.00112 0.00000 0.01249 0.01120 2.01332 A11 2.06197 -0.00478 0.00000 -0.01216 -0.01198 2.05000 A12 1.70487 0.00092 0.00000 -0.02947 -0.02889 1.67598 A13 2.02757 0.00306 0.00000 0.01810 0.01723 2.04480 A14 2.10742 -0.00170 0.00000 -0.00256 -0.00218 2.10524 A15 2.14807 -0.00136 0.00000 -0.01531 -0.01493 2.13314 A16 2.03327 -0.00281 0.00000 0.00925 0.00888 2.04216 A17 2.10722 -0.00003 0.00000 0.00151 0.00157 2.10879 A18 2.14269 0.00283 0.00000 -0.01069 -0.01062 2.13207 A19 1.94568 0.00134 0.00000 0.00287 0.00286 1.94854 A20 1.89341 -0.00037 0.00000 -0.01334 -0.01325 1.88015 A21 1.92863 -0.00020 0.00000 0.01401 0.01360 1.94223 A22 1.84606 -0.00060 0.00000 -0.00060 -0.00049 1.84557 A23 1.92569 0.00064 0.00000 0.00304 0.00307 1.92875 A24 1.92245 -0.00087 0.00000 -0.00722 -0.00714 1.91530 A25 1.19301 -0.00313 0.00000 0.01384 0.01373 1.20673 A26 1.94762 -0.00085 0.00000 0.00703 0.00622 1.95384 A27 1.88690 -0.00320 0.00000 -0.00543 -0.00505 1.88184 A28 1.91503 0.00323 0.00000 0.00388 0.00399 1.91902 A29 1.93362 0.00125 0.00000 -0.00558 -0.00555 1.92808 A30 1.91684 -0.00049 0.00000 -0.00006 0.00034 1.91718 A31 1.86164 0.00012 0.00000 -0.00018 -0.00030 1.86133 A32 1.89007 -0.00247 0.00000 -0.00578 -0.00542 1.88466 A33 2.28851 0.00409 0.00000 0.01265 0.01246 2.30098 A34 2.10351 -0.00169 0.00000 -0.00726 -0.00747 2.09604 A35 2.00054 -0.00466 0.00000 -0.01124 -0.01090 1.98965 A36 1.86416 -0.00943 0.00000 -0.05210 -0.05285 1.81131 A37 1.73091 0.00335 0.00000 -0.01412 -0.01325 1.71766 A38 1.87062 0.00613 0.00000 0.01300 0.01205 1.88267 A39 1.97765 0.00220 0.00000 0.02993 0.02885 2.00650 A40 2.01859 0.00085 0.00000 0.02700 0.02587 2.04446 A41 1.71856 0.01869 0.00000 0.06020 0.06117 1.77973 A42 2.08905 -0.01191 0.00000 -0.06477 -0.06569 2.02336 A43 1.94795 -0.00706 0.00000 -0.03641 -0.03803 1.90992 A44 1.80199 -0.00344 0.00000 0.00714 0.00842 1.81041 A45 1.97261 -0.00162 0.00000 0.01716 0.01734 1.98994 A46 1.91941 0.00683 0.00000 0.02788 0.02557 1.94498 A47 1.91760 0.00254 0.00000 -0.00456 -0.00524 1.91236 A48 2.23213 -0.00111 0.00000 0.00022 0.00055 2.23268 A49 2.13336 -0.00147 0.00000 0.00436 0.00470 2.13806 A50 1.94375 -0.00281 0.00000 -0.01016 -0.01021 1.93353 A51 0.63167 -0.00490 0.00000 0.02832 0.02806 0.65973 D1 2.98731 -0.00352 0.00000 -0.01410 -0.01421 2.97310 D2 -0.15083 -0.00207 0.00000 -0.03695 -0.03700 -0.18783 D3 0.93663 -0.00869 0.00000 -0.05653 -0.05717 0.87946 D4 -2.20150 -0.00724 0.00000 -0.07938 -0.07996 -2.28147 D5 -1.44872 0.00388 0.00000 -0.01288 -0.01292 -1.46163 D6 1.69633 0.00533 0.00000 -0.03573 -0.03571 1.66062 D7 -0.83102 0.00741 0.00000 0.05815 0.05884 -0.77219 D8 1.29958 0.00628 0.00000 0.05199 0.05244 1.35203 D9 -2.95969 0.00638 0.00000 0.05084 0.05140 -2.90829 D10 -2.91038 0.00347 0.00000 0.02029 0.02031 -2.89007 D11 -0.77978 0.00234 0.00000 0.01414 0.01392 -0.76586 D12 1.24413 0.00244 0.00000 0.01298 0.01287 1.25701 D13 1.59558 -0.01023 0.00000 0.00012 0.00024 1.59582 D14 -2.55700 -0.01136 0.00000 -0.00603 -0.00615 -2.56315 D15 -0.53309 -0.01127 0.00000 -0.00719 -0.00719 -0.54028 D16 1.12695 -0.00125 0.00000 0.00035 0.00097 1.12792 D17 3.05699 0.00257 0.00000 0.02486 0.02380 3.08079 D18 -0.94935 -0.00665 0.00000 -0.03731 -0.03565 -0.98499 D19 3.13863 0.00025 0.00000 0.00482 0.00500 -3.13955 D20 -1.21451 0.00407 0.00000 0.02933 0.02784 -1.18668 D21 1.06233 -0.00515 0.00000 -0.03284 -0.03161 1.03072 D22 -1.20958 0.00544 0.00000 0.02310 0.02300 -1.18658 D23 0.72046 0.00926 0.00000 0.04760 0.04584 0.76629 D24 2.99731 0.00004 0.00000 -0.01456 -0.01361 2.98370 D25 3.04309 -0.00325 0.00000 -0.01236 -0.01275 3.03033 D26 -0.11473 -0.00325 0.00000 0.00292 0.00244 -0.11230 D27 -0.92222 0.00684 0.00000 0.07045 0.07154 -0.85068 D28 2.20314 0.00683 0.00000 0.08574 0.08673 2.28987 D29 0.83703 0.00645 0.00000 0.02783 0.02727 0.86430 D30 -2.32079 0.00645 0.00000 0.04311 0.04246 -2.27833 D31 3.07325 -0.00544 0.00000 -0.04654 -0.04745 3.02580 D32 -1.18408 -0.00564 0.00000 -0.05367 -0.05437 -1.23845 D33 0.92509 -0.00706 0.00000 -0.06244 -0.06336 0.86173 D34 -0.87428 0.00478 0.00000 0.03771 0.03775 -0.83653 D35 1.15158 0.00458 0.00000 0.03058 0.03082 1.18240 D36 -3.02243 0.00315 0.00000 0.02180 0.02183 -3.00060 D37 1.32263 0.00017 0.00000 0.00963 0.00975 1.33237 D38 -2.93470 -0.00002 0.00000 0.00250 0.00282 -2.93188 D39 -0.82553 -0.00145 0.00000 -0.00628 -0.00617 -0.83169 D40 -2.97244 -0.00253 0.00000 0.01159 0.01162 -2.96082 D41 -0.90345 -0.00410 0.00000 -0.01458 -0.01418 -0.91763 D42 1.19899 -0.00511 0.00000 -0.01000 -0.00940 1.18959 D43 1.12264 0.00256 0.00000 0.03022 0.02977 1.15241 D44 -3.09156 0.00098 0.00000 0.00406 0.00397 -3.08759 D45 -0.98912 -0.00002 0.00000 0.00863 0.00875 -0.98037 D46 -1.03120 0.00295 0.00000 0.04243 0.04224 -0.98896 D47 1.03779 0.00138 0.00000 0.01626 0.01645 1.05423 D48 3.14022 0.00037 0.00000 0.02084 0.02123 -3.12174 D49 -0.04020 0.00230 0.00000 -0.01009 -0.01026 -0.05046 D50 3.09786 0.00081 0.00000 0.01329 0.01288 3.11074 D51 3.11804 0.00231 0.00000 -0.02591 -0.02585 3.09219 D52 -0.02708 0.00082 0.00000 -0.00252 -0.00271 -0.02979 D53 -0.70771 0.00243 0.00000 -0.03616 -0.03609 -0.74380 D54 -2.76233 0.00253 0.00000 -0.02135 -0.02146 -2.78379 D55 1.44212 0.00357 0.00000 -0.01402 -0.01429 1.42783 D56 -0.05219 -0.00294 0.00000 -0.00161 -0.00146 -0.05365 D57 -2.15566 0.00084 0.00000 0.00436 0.00457 -2.15109 D58 2.07543 0.00024 0.00000 0.00799 0.00807 2.08350 D59 -2.21192 -0.00496 0.00000 -0.01712 -0.01697 -2.22889 D60 1.96780 -0.00118 0.00000 -0.01115 -0.01094 1.95686 D61 -0.08430 -0.00178 0.00000 -0.00752 -0.00744 -0.09174 D62 2.03960 -0.00409 0.00000 -0.01390 -0.01393 2.02567 D63 -0.06387 -0.00031 0.00000 -0.00793 -0.00790 -0.07177 D64 -2.11596 -0.00091 0.00000 -0.00430 -0.00440 -2.12036 D65 -1.68696 0.00469 0.00000 0.01018 0.01089 -1.67607 D66 2.06071 -0.00873 0.00000 -0.06765 -0.06816 1.99255 D67 -0.00464 0.00165 0.00000 -0.00462 -0.00429 -0.00892 D68 -2.25273 -0.00601 0.00000 -0.07288 -0.07305 -2.32578 D69 -1.02956 -0.00708 0.00000 -0.05816 -0.05864 -1.08820 D70 -3.09490 0.00330 0.00000 0.00487 0.00523 -3.08967 D71 0.94019 -0.00437 0.00000 -0.06340 -0.06353 0.87666 D72 0.02693 -0.00054 0.00000 0.00906 0.00868 0.03561 D73 3.12364 -0.00177 0.00000 0.00145 0.00118 3.12482 D74 -0.01561 -0.00149 0.00000 -0.01011 -0.01029 -0.02590 D75 -2.16823 0.00541 0.00000 0.03460 0.03410 -2.13413 D76 2.04199 0.00017 0.00000 -0.01176 -0.01148 2.03051 D77 2.13629 -0.00893 0.00000 -0.04574 -0.04564 2.09065 D78 -0.01634 -0.00202 0.00000 -0.00103 -0.00125 -0.01759 D79 -2.08930 -0.00727 0.00000 -0.04739 -0.04683 -2.13613 D80 -1.92256 -0.00018 0.00000 0.02584 0.02638 -1.89618 D81 2.20800 0.00673 0.00000 0.07056 0.07077 2.27877 D82 0.13503 0.00148 0.00000 0.02420 0.02519 0.16022 D83 -1.72922 0.00701 0.00000 0.00839 0.00850 -1.72072 D84 2.38424 -0.00420 0.00000 -0.05892 -0.06000 2.32424 D85 -1.85125 -0.01368 0.00000 -0.04427 -0.04409 -1.89534 D86 1.30548 -0.01075 0.00000 -0.04524 -0.04534 1.26014 D87 0.03301 0.00183 0.00000 0.00658 0.00665 0.03966 D88 -3.09344 0.00476 0.00000 0.00561 0.00539 -3.08805 D89 2.14254 0.00135 0.00000 0.04442 0.04553 2.18807 D90 -0.98392 0.00428 0.00000 0.04344 0.04428 -0.93964 D91 -0.03829 -0.00088 0.00000 -0.00959 -0.00930 -0.04760 D92 3.08918 -0.00361 0.00000 -0.00872 -0.00817 3.08101 Item Value Threshold Converged? Maximum Force 0.035843 0.000450 NO RMS Force 0.006702 0.000300 NO Maximum Displacement 0.186104 0.001800 NO RMS Displacement 0.037553 0.001200 NO Predicted change in Energy=-1.144135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998732 -1.190756 -0.097368 2 6 0 -1.440539 1.454139 0.129737 3 6 0 -2.402971 0.705322 -0.645939 4 6 0 -2.212599 -0.634882 -0.742501 5 1 0 -1.035446 -2.290442 -0.089373 6 1 0 -1.521794 2.539877 0.126903 7 1 0 -3.240267 1.208507 -1.125632 8 1 0 -2.901304 -1.279344 -1.281255 9 6 0 -1.178166 0.821995 1.493755 10 1 0 -0.368628 1.326666 2.021874 11 1 0 -2.075435 0.972008 2.110181 12 6 0 -0.878189 -0.702171 1.362734 13 1 0 -1.578191 -1.282977 1.968688 14 1 0 0.124978 -0.918468 1.747917 15 6 0 2.038501 0.642186 -0.489071 16 6 0 0.752626 0.334908 -1.136026 17 6 0 0.520455 -1.131179 -1.017746 18 6 0 1.759610 -1.635800 -0.290767 19 8 0 2.576223 -0.573661 0.019410 20 1 0 0.614587 0.781498 -2.118265 21 1 0 0.385309 -1.637980 -1.974502 22 8 0 2.610640 1.679551 -0.297956 23 8 0 2.043451 -2.769584 -0.015945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.691142 0.000000 3 C 2.422381 1.445225 0.000000 4 C 1.482790 2.391838 1.357097 0.000000 5 H 1.100328 3.772798 3.339834 2.133810 0.000000 6 H 3.773793 1.088777 2.177004 3.363357 4.859557 7 H 3.440678 2.208010 1.088286 2.144988 4.263533 8 H 2.242591 3.405388 2.142630 1.086233 2.433994 9 C 2.571972 1.526103 2.468207 2.862409 3.494843 10 H 3.350468 2.178399 3.412014 3.858713 4.240929 11 H 3.272631 2.134878 2.788297 3.276996 4.069791 12 C 1.544391 2.546801 2.888038 2.493430 2.157765 13 H 2.147759 3.300378 3.386719 2.858854 2.354819 14 H 2.177600 3.270874 3.841583 3.427370 2.569928 15 C 3.569019 3.625729 4.444689 4.446007 4.267226 16 C 2.544350 2.768539 3.214838 3.144506 3.344421 17 C 1.777238 3.441815 3.472377 2.791354 2.150953 18 C 2.800699 4.468277 4.788953 4.121206 2.877752 19 O 3.629704 4.500947 5.183711 4.849441 4.000416 20 H 3.252170 3.119215 3.358453 3.448455 4.034332 21 H 2.374702 4.162060 3.876938 3.045187 2.449074 22 O 4.615893 4.079924 5.119229 5.368226 5.394283 23 O 3.428440 5.477156 5.678250 4.816513 3.116821 6 7 8 9 10 6 H 0.000000 7 H 2.508891 0.000000 8 H 4.297954 2.515655 0.000000 9 C 2.222045 3.356015 3.884007 0.000000 10 H 2.528357 4.262284 4.910845 1.090391 0.000000 11 H 2.588073 3.447209 4.153612 1.098898 1.745500 12 C 3.528793 3.927094 3.378876 1.558921 2.193239 13 H 4.243767 4.306368 3.508956 2.194650 2.876822 14 H 4.159290 4.909804 4.297033 2.189063 2.315022 15 C 4.081220 5.347085 5.359245 3.782972 3.545085 16 C 3.410259 4.087356 3.997263 3.298630 3.494728 17 C 4.354039 4.430441 3.435087 3.606639 4.008836 18 C 5.327132 5.812559 4.778309 4.225612 4.319017 19 O 5.147759 6.190218 5.673889 4.268137 4.036491 20 H 3.563257 4.003443 4.160426 4.032653 4.290066 21 H 5.050489 4.686990 3.378022 4.530424 5.032750 22 O 4.242367 5.927903 6.332729 4.277929 3.792384 23 O 6.397011 6.706287 5.317182 5.055437 5.172049 11 12 13 14 15 11 H 0.000000 12 C 2.189738 0.000000 13 H 2.313489 1.092940 0.000000 14 H 2.923518 1.096127 1.755674 0.000000 15 C 4.877434 3.707230 4.777791 3.331865 0.000000 16 C 4.352205 3.158938 4.205890 3.206559 1.471884 17 C 4.576678 2.794090 3.653238 2.801882 2.393488 18 C 5.222335 3.250185 4.046051 2.709763 2.303546 19 O 5.329010 3.708638 4.643487 3.019144 1.423370 20 H 5.015204 4.067801 5.076763 4.251701 2.168227 21 H 5.436170 3.689080 4.419288 3.800246 3.184133 22 O 5.315923 4.538988 5.608970 4.136884 1.199997 23 O 5.956941 3.835482 4.389198 3.196619 3.444422 16 17 18 19 20 16 C 0.000000 17 C 1.489062 0.000000 18 C 2.369002 1.522710 0.000000 19 O 2.342229 2.369114 1.375211 0.000000 20 H 1.087792 2.208696 3.239469 3.202207 0.000000 21 H 2.174915 1.091097 2.173401 3.147788 2.434566 22 O 2.441851 3.575916 3.422843 2.275713 2.846796 23 O 3.543823 2.451018 1.200649 2.259905 4.367103 21 22 23 21 H 0.000000 22 O 4.332311 0.000000 23 O 2.804623 4.493999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949427 -1.236364 -0.084220 2 6 0 -2.056930 1.213532 0.032784 3 6 0 -2.723385 0.245670 -0.808498 4 6 0 -2.196247 -1.004093 -0.852436 5 1 0 -0.711130 -2.310070 -0.051189 6 1 0 -2.405919 2.244148 -0.005600 7 1 0 -3.609983 0.521742 -1.376031 8 1 0 -2.647605 -1.801795 -1.435402 9 6 0 -1.776645 0.670128 1.431048 10 1 0 -1.172944 1.362805 2.018158 11 1 0 -2.737610 0.591443 1.958240 12 6 0 -1.094685 -0.730281 1.367650 13 1 0 -1.682172 -1.466937 1.921469 14 1 0 -0.110816 -0.687213 1.848940 15 6 0 1.557343 1.299192 -0.242177 16 6 0 0.456719 0.677851 -0.996499 17 6 0 0.587572 -0.799358 -0.862189 18 6 0 1.838149 -0.975508 -0.011500 19 8 0 2.330366 0.258150 0.344894 20 1 0 0.306082 1.073584 -1.998495 21 1 0 0.675218 -1.325744 -1.813887 22 8 0 1.831532 2.447297 -0.026145 23 8 0 2.368364 -2.001270 0.317504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529519 0.7016593 0.5657325 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.5757587891 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.48D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004902 0.000604 0.005660 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.636071686 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009372384 -0.051335668 -0.006726321 2 6 -0.012304230 -0.017189139 0.005007714 3 6 0.013108486 0.013307692 0.002492108 4 6 0.015191251 -0.008359332 0.000470600 5 1 -0.008471422 0.001966730 0.004475106 6 1 0.008411088 0.000219969 -0.005541958 7 1 0.002716125 0.000951785 -0.004240161 8 1 0.002390428 -0.000265902 -0.002799050 9 6 0.012652699 -0.002224337 -0.006652329 10 1 0.002643554 0.002578401 -0.000388256 11 1 -0.001611378 0.001571724 -0.001621147 12 6 0.009991516 0.009516015 -0.007009470 13 1 -0.000795366 -0.000120041 -0.000946960 14 1 -0.000431255 -0.000123485 0.000287689 15 6 -0.013899268 0.000839164 0.006648437 16 6 0.008046892 -0.003776992 -0.010317926 17 6 -0.029557671 0.051343172 0.010708033 18 6 -0.007136697 -0.000067704 0.005515065 19 8 -0.001095339 -0.002671512 0.002414948 20 1 -0.007376447 0.008777763 0.006399076 21 1 -0.006946578 -0.005117984 0.004393725 22 8 0.004946294 0.001571704 -0.002785738 23 8 0.000154932 -0.001392023 0.000216815 ------------------------------------------------------------------- Cartesian Forces: Max 0.051343172 RMS 0.011453723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030582494 RMS 0.005281378 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02438 0.00012 0.00138 0.00435 0.00711 Eigenvalues --- 0.00883 0.01032 0.01240 0.01283 0.01431 Eigenvalues --- 0.01905 0.02237 0.02422 0.02792 0.03137 Eigenvalues --- 0.03249 0.03472 0.03653 0.03805 0.03998 Eigenvalues --- 0.04162 0.04270 0.04520 0.04727 0.05122 Eigenvalues --- 0.05278 0.05669 0.06571 0.06888 0.07204 Eigenvalues --- 0.07994 0.08973 0.10348 0.10752 0.11284 Eigenvalues --- 0.13685 0.14254 0.14720 0.15064 0.18295 Eigenvalues --- 0.20641 0.21057 0.21864 0.22457 0.22709 Eigenvalues --- 0.23664 0.26107 0.29177 0.29634 0.29854 Eigenvalues --- 0.31690 0.32725 0.33403 0.33905 0.34107 Eigenvalues --- 0.34320 0.34338 0.34762 0.36145 0.36234 Eigenvalues --- 0.53093 0.93322 0.943651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D28 D13 1 0.71968 0.44741 0.18036 0.10675 0.10545 D6 A51 D53 A5 D27 1 -0.10463 0.09977 -0.09972 -0.09924 0.09791 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01824 -0.05443 -0.03017 -0.02438 2 R2 -0.00359 -0.00998 -0.00046 0.00012 3 R3 0.01875 -0.01382 -0.00326 0.00138 4 R4 -0.21132 0.44741 -0.00154 0.00435 5 R5 0.04375 -0.06286 -0.01131 0.00711 6 R6 0.00206 0.00016 -0.01046 0.00883 7 R7 0.01582 -0.02193 -0.00776 0.01032 8 R8 -0.72237 0.71968 -0.01396 0.01240 9 R9 -0.01120 0.03501 -0.00781 0.01283 10 R10 -0.00088 0.00060 0.00030 0.01431 11 R11 0.00012 0.00067 0.01296 0.01905 12 R12 0.02276 -0.01350 0.01796 0.02237 13 R13 -0.00268 0.00216 0.00525 0.02422 14 R14 -0.00025 0.00319 -0.01312 0.02792 15 R15 -0.22113 0.18036 -0.00914 0.03137 16 R16 0.00047 0.00119 0.00316 0.03249 17 R17 -0.00021 -0.00194 0.00267 0.03472 18 R18 0.02593 -0.02075 -0.01367 0.03653 19 R19 -0.01774 0.01139 -0.00312 0.03805 20 R20 -0.00117 0.00399 -0.01135 0.03998 21 R21 0.03375 -0.06622 -0.00266 0.04162 22 R22 0.01455 -0.01172 -0.00309 0.04270 23 R23 0.00062 -0.00174 -0.00690 0.04520 24 R24 0.00200 -0.00091 -0.00232 0.04727 25 R25 0.00576 -0.00933 0.00314 0.05122 26 R26 -0.00149 0.00329 0.00903 0.05278 27 A1 -0.00045 0.03141 0.02146 0.05669 28 A2 -0.00314 0.02568 0.00990 0.06571 29 A3 -0.06953 0.01714 -0.01141 0.06888 30 A4 -0.00220 0.03541 0.00300 0.07204 31 A5 0.07665 -0.09924 -0.01124 0.07994 32 A6 0.01475 -0.02171 0.01007 0.08973 33 A7 -0.02416 0.01990 -0.00410 0.10348 34 A8 -0.00306 0.03577 0.00231 0.10752 35 A9 0.04407 -0.05639 -0.00430 0.11284 36 A10 -0.03111 0.01582 -0.00218 0.13685 37 A11 -0.03794 0.03220 0.01106 0.14254 38 A12 0.08417 -0.07680 0.01739 0.14720 39 A13 -0.01901 0.02132 0.00501 0.15064 40 A14 0.00640 -0.00338 0.00248 0.18295 41 A15 0.01261 -0.01792 0.00631 0.20641 42 A16 -0.02531 0.02433 -0.00198 0.21057 43 A17 0.00905 -0.00826 -0.00269 0.21864 44 A18 0.01642 -0.01653 0.00209 0.22457 45 A19 0.00206 -0.01120 0.00740 0.22709 46 A20 -0.00068 -0.01570 0.00156 0.23664 47 A21 -0.02136 0.02527 -0.01223 0.26107 48 A22 0.00106 0.00594 0.00778 0.29177 49 A23 0.00911 0.00296 0.00091 0.29634 50 A24 0.01110 -0.00908 -0.00005 0.29854 51 A25 -0.01734 0.05198 -0.00039 0.31690 52 A26 -0.01706 0.01382 -0.00508 0.32725 53 A27 0.00608 -0.00910 -0.00023 0.33403 54 A28 0.00065 0.00081 0.00070 0.33905 55 A29 0.00095 -0.01106 -0.00237 0.34107 56 A30 0.01110 0.00384 -0.00127 0.34320 57 A31 -0.00106 0.00080 -0.00090 0.34338 58 A32 0.01209 -0.00575 -0.00037 0.34762 59 A33 -0.01524 0.01160 -0.00080 0.36145 60 A34 0.00392 -0.00565 0.00004 0.36234 61 A35 -0.03255 -0.00894 0.01280 0.53093 62 A36 0.03622 -0.00588 0.00178 0.93322 63 A37 0.08115 -0.06598 0.00254 0.94365 64 A38 -0.01946 0.01726 0.000001000.00000 65 A39 -0.03682 0.02670 0.000001000.00000 66 A40 -0.01525 0.02519 0.000001000.00000 67 A41 0.02894 -0.04749 0.000001000.00000 68 A42 -0.03494 0.01293 0.000001000.00000 69 A43 0.04021 -0.02071 0.000001000.00000 70 A44 0.00153 0.00238 0.000001000.00000 71 A45 -0.02470 0.02669 0.000001000.00000 72 A46 -0.01247 0.02371 0.000001000.00000 73 A47 0.00414 0.00016 0.000001000.00000 74 A48 0.00281 -0.00272 0.000001000.00000 75 A49 -0.00686 0.00262 0.000001000.00000 76 A50 0.00210 -0.01413 0.000001000.00000 77 A51 -0.10199 0.09977 0.000001000.00000 78 D1 0.04360 0.01566 0.000001000.00000 79 D2 0.05272 -0.01024 0.000001000.00000 80 D3 0.04870 -0.06608 0.000001000.00000 81 D4 0.05782 -0.09198 0.000001000.00000 82 D5 0.10166 -0.07873 0.000001000.00000 83 D6 0.11078 -0.10463 0.000001000.00000 84 D7 -0.07710 0.07514 0.000001000.00000 85 D8 -0.08252 0.06390 0.000001000.00000 86 D9 -0.08004 0.06019 0.000001000.00000 87 D10 -0.07318 -0.00241 0.000001000.00000 88 D11 -0.07860 -0.01365 0.000001000.00000 89 D12 -0.07612 -0.01736 0.000001000.00000 90 D13 -0.16917 0.10545 0.000001000.00000 91 D14 -0.17459 0.09420 0.000001000.00000 92 D15 -0.17211 0.09049 0.000001000.00000 93 D16 -0.03619 0.02578 0.000001000.00000 94 D17 -0.03156 0.00515 0.000001000.00000 95 D18 -0.04176 0.03007 0.000001000.00000 96 D19 -0.01244 0.00773 0.000001000.00000 97 D20 -0.00780 -0.01290 0.000001000.00000 98 D21 -0.01800 0.01202 0.000001000.00000 99 D22 0.02823 -0.00891 0.000001000.00000 100 D23 0.03286 -0.02954 0.000001000.00000 101 D24 0.02266 -0.00462 0.000001000.00000 102 D25 0.02388 0.00439 0.000001000.00000 103 D26 0.02142 0.01322 0.000001000.00000 104 D27 -0.05949 0.09791 0.000001000.00000 105 D28 -0.06196 0.10675 0.000001000.00000 106 D29 0.05050 -0.00493 0.000001000.00000 107 D30 0.04804 0.00390 0.000001000.00000 108 D31 0.02613 -0.06774 0.000001000.00000 109 D32 0.02813 -0.07601 0.000001000.00000 110 D33 0.02856 -0.08207 0.000001000.00000 111 D34 -0.05238 0.02494 0.000001000.00000 112 D35 -0.05039 0.01668 0.000001000.00000 113 D36 -0.04996 0.01062 0.000001000.00000 114 D37 -0.05742 0.02098 0.000001000.00000 115 D38 -0.05542 0.01271 0.000001000.00000 116 D39 -0.05499 0.00665 0.000001000.00000 117 D40 -0.01010 -0.00475 0.000001000.00000 118 D41 -0.02727 0.00787 0.000001000.00000 119 D42 -0.00189 0.00852 0.000001000.00000 120 D43 0.00604 -0.00483 0.000001000.00000 121 D44 -0.01112 0.00779 0.000001000.00000 122 D45 0.01425 0.00844 0.000001000.00000 123 D46 0.00364 0.01376 0.000001000.00000 124 D47 -0.01352 0.02639 0.000001000.00000 125 D48 0.01185 0.02704 0.000001000.00000 126 D49 0.01709 -0.02185 0.000001000.00000 127 D50 0.00794 0.00431 0.000001000.00000 128 D51 0.01961 -0.03084 0.000001000.00000 129 D52 0.01045 -0.00468 0.000001000.00000 130 D53 0.11733 -0.09972 0.000001000.00000 131 D54 0.11645 -0.07868 0.000001000.00000 132 D55 0.09783 -0.07288 0.000001000.00000 133 D56 0.03217 -0.00036 0.000001000.00000 134 D57 0.03518 0.00952 0.000001000.00000 135 D58 0.02917 0.01284 0.000001000.00000 136 D59 0.03829 -0.00631 0.000001000.00000 137 D60 0.04130 0.00357 0.000001000.00000 138 D61 0.03529 0.00689 0.000001000.00000 139 D62 0.02508 -0.00987 0.000001000.00000 140 D63 0.02809 0.00000 0.000001000.00000 141 D64 0.02209 0.00333 0.000001000.00000 142 D65 0.06406 -0.02516 0.000001000.00000 143 D66 0.01638 0.00601 0.000001000.00000 144 D67 0.00248 0.00722 0.000001000.00000 145 D68 0.07404 -0.06745 0.000001000.00000 146 D69 0.00055 0.00221 0.000001000.00000 147 D70 -0.01335 0.00342 0.000001000.00000 148 D71 0.05820 -0.07126 0.000001000.00000 149 D72 -0.00681 -0.00407 0.000001000.00000 150 D73 0.00599 -0.00008 0.000001000.00000 151 D74 0.00414 -0.00669 0.000001000.00000 152 D75 0.03014 -0.00236 0.000001000.00000 153 D76 0.05822 -0.04798 0.000001000.00000 154 D77 -0.02383 -0.01179 0.000001000.00000 155 D78 0.00217 -0.00745 0.000001000.00000 156 D79 0.03024 -0.05307 0.000001000.00000 157 D80 -0.10891 0.06548 0.000001000.00000 158 D81 -0.08291 0.06982 0.000001000.00000 159 D82 -0.05483 0.02420 0.000001000.00000 160 D83 0.07927 -0.00088 0.000001000.00000 161 D84 0.16123 -0.07914 0.000001000.00000 162 D85 -0.02637 0.05517 0.000001000.00000 163 D86 -0.03367 0.05028 0.000001000.00000 164 D87 -0.00636 0.00549 0.000001000.00000 165 D88 -0.01366 0.00059 0.000001000.00000 166 D89 -0.04201 0.05215 0.000001000.00000 167 D90 -0.04931 0.04725 0.000001000.00000 168 D91 0.00821 -0.00062 0.000001000.00000 169 D92 0.01513 0.00391 0.000001000.00000 RFO step: Lambda0=2.034454826D-02 Lambda=-4.17542430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.03669866 RMS(Int)= 0.00210251 Iteration 2 RMS(Cart)= 0.00297319 RMS(Int)= 0.00064567 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00064566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80207 -0.01336 0.00000 -0.03956 -0.03896 2.76311 R2 2.07932 -0.00165 0.00000 -0.00564 -0.00564 2.07367 R3 2.91848 -0.00278 0.00000 -0.00586 -0.00582 2.91266 R4 3.35849 -0.03058 0.00000 0.02162 0.02243 3.38092 R5 2.73108 -0.00915 0.00000 -0.04393 -0.04407 2.68701 R6 2.05749 -0.00039 0.00000 -0.00124 -0.00124 2.05625 R7 2.88392 0.00006 0.00000 -0.01426 -0.01446 2.86946 R8 5.23178 -0.02427 0.00000 0.22587 0.22447 5.45625 R9 2.56454 0.01227 0.00000 0.02445 0.02490 2.58945 R10 2.05656 0.00022 0.00000 0.00050 0.00050 2.05707 R11 2.05268 0.00003 0.00000 0.00040 0.00040 2.05309 R12 2.06054 0.00419 0.00000 0.00279 0.00263 2.06317 R13 2.07662 0.00062 0.00000 0.00198 0.00198 2.07860 R14 2.94593 0.00361 0.00000 0.00099 0.00132 2.94725 R15 8.10705 -0.00697 0.00000 0.03377 0.03430 8.14135 R16 2.06536 0.00005 0.00000 0.00061 0.00061 2.06596 R17 2.07138 -0.00027 0.00000 -0.00156 -0.00156 2.06982 R18 2.78146 -0.00506 0.00000 -0.02106 -0.02071 2.76075 R19 2.68978 0.00046 0.00000 0.01524 0.01533 2.70511 R20 2.26767 0.00327 0.00000 0.00291 0.00291 2.27058 R21 2.81392 -0.00661 0.00000 -0.04531 -0.04562 2.76830 R22 2.05563 0.00332 0.00000 -0.00124 -0.00166 2.05397 R23 2.87750 -0.00182 0.00000 -0.00162 -0.00191 2.87559 R24 2.06188 -0.00062 0.00000 -0.00143 -0.00143 2.06044 R25 2.59877 -0.00261 0.00000 -0.00919 -0.00947 2.58930 R26 2.26890 0.00140 0.00000 0.00249 0.00249 2.27139 A1 1.92891 -0.00080 0.00000 0.01857 0.01807 1.94698 A2 1.93546 0.00832 0.00000 0.03202 0.02954 1.96500 A3 2.05092 -0.01241 0.00000 -0.04643 -0.04559 2.00533 A4 1.88800 -0.00002 0.00000 0.01888 0.01875 1.90675 A5 1.63663 0.01071 0.00000 0.00615 0.00628 1.64291 A6 1.99575 -0.00476 0.00000 -0.02508 -0.02477 1.97099 A7 2.05510 0.00120 0.00000 0.01794 0.01624 2.07133 A8 1.96014 0.00508 0.00000 0.04346 0.04080 2.00094 A9 1.64355 -0.00535 0.00000 -0.05349 -0.05252 1.59103 A10 2.01332 0.00079 0.00000 0.01205 0.01064 2.02396 A11 2.05000 -0.00385 0.00000 -0.00958 -0.00943 2.04056 A12 1.67598 0.00040 0.00000 -0.03420 -0.03348 1.64250 A13 2.04480 0.00185 0.00000 0.01652 0.01558 2.06039 A14 2.10524 -0.00109 0.00000 -0.00293 -0.00253 2.10271 A15 2.13314 -0.00076 0.00000 -0.01357 -0.01317 2.11998 A16 2.04216 -0.00169 0.00000 0.01353 0.01320 2.05535 A17 2.10879 -0.00016 0.00000 -0.00228 -0.00244 2.10635 A18 2.13207 0.00185 0.00000 -0.01190 -0.01201 2.12006 A19 1.94854 0.00123 0.00000 0.00151 0.00147 1.95001 A20 1.88015 -0.00037 0.00000 -0.01263 -0.01253 1.86763 A21 1.94223 -0.00052 0.00000 0.01267 0.01228 1.95451 A22 1.84557 -0.00067 0.00000 -0.00219 -0.00210 1.84348 A23 1.92875 0.00064 0.00000 0.00344 0.00354 1.93229 A24 1.91530 -0.00036 0.00000 -0.00423 -0.00421 1.91110 A25 1.20673 -0.00243 0.00000 0.01560 0.01544 1.22218 A26 1.95384 0.00034 0.00000 0.01254 0.01168 1.96552 A27 1.88184 -0.00258 0.00000 -0.00864 -0.00829 1.87355 A28 1.91902 0.00200 0.00000 0.00251 0.00266 1.92168 A29 1.92808 0.00056 0.00000 -0.00771 -0.00763 1.92044 A30 1.91718 -0.00057 0.00000 0.00060 0.00097 1.91816 A31 1.86133 0.00024 0.00000 -0.00007 -0.00020 1.86114 A32 1.88466 -0.00161 0.00000 -0.00472 -0.00421 1.88045 A33 2.30098 0.00271 0.00000 0.01117 0.01093 2.31191 A34 2.09604 -0.00115 0.00000 -0.00646 -0.00672 2.08931 A35 1.98965 -0.00342 0.00000 -0.01478 -0.01455 1.97510 A36 1.81131 -0.00766 0.00000 -0.05059 -0.05122 1.76009 A37 1.71766 0.00226 0.00000 -0.02097 -0.01984 1.69781 A38 1.88267 0.00393 0.00000 0.01263 0.01159 1.89426 A39 2.00650 0.00193 0.00000 0.02961 0.02822 2.03472 A40 2.04446 0.00114 0.00000 0.03005 0.02852 2.07298 A41 1.77973 0.01521 0.00000 0.05934 0.06004 1.83978 A42 2.02336 -0.00973 0.00000 -0.05603 -0.05666 1.96670 A43 1.90992 -0.00642 0.00000 -0.04362 -0.04502 1.86490 A44 1.81041 -0.00234 0.00000 0.00269 0.00370 1.81410 A45 1.98994 -0.00045 0.00000 0.02030 0.02067 2.01062 A46 1.94498 0.00465 0.00000 0.02365 0.02147 1.96645 A47 1.91236 0.00174 0.00000 -0.00118 -0.00165 1.91071 A48 2.23268 -0.00110 0.00000 -0.00398 -0.00376 2.22892 A49 2.13806 -0.00066 0.00000 0.00524 0.00547 2.14353 A50 1.93353 -0.00177 0.00000 -0.01003 -0.01015 1.92339 A51 0.65973 -0.00366 0.00000 0.03456 0.03422 0.69395 D1 2.97310 -0.00225 0.00000 0.00071 0.00076 2.97386 D2 -0.18783 -0.00219 0.00000 -0.03661 -0.03650 -0.22433 D3 0.87946 -0.00711 0.00000 -0.05601 -0.05662 0.82284 D4 -2.28147 -0.00705 0.00000 -0.09334 -0.09388 -2.37535 D5 -1.46163 0.00394 0.00000 -0.00453 -0.00481 -1.46645 D6 1.66062 0.00400 0.00000 -0.04185 -0.04208 1.61854 D7 -0.77219 0.00643 0.00000 0.06601 0.06658 -0.70561 D8 1.35203 0.00560 0.00000 0.05845 0.05874 1.41076 D9 -2.90829 0.00551 0.00000 0.05488 0.05528 -2.85302 D10 -2.89007 0.00230 0.00000 0.01111 0.01116 -2.87891 D11 -0.76586 0.00147 0.00000 0.00354 0.00331 -0.76254 D12 1.25701 0.00138 0.00000 -0.00003 -0.00014 1.25686 D13 1.59582 -0.00826 0.00000 0.00470 0.00498 1.60081 D14 -2.56315 -0.00908 0.00000 -0.00286 -0.00286 -2.56601 D15 -0.54028 -0.00917 0.00000 -0.00644 -0.00632 -0.54660 D16 1.12792 -0.00097 0.00000 -0.00134 -0.00085 1.12707 D17 3.08079 0.00138 0.00000 0.01426 0.01344 3.09423 D18 -0.98499 -0.00570 0.00000 -0.03674 -0.03508 -1.02007 D19 -3.13955 0.00062 0.00000 0.00925 0.00939 -3.13016 D20 -1.18668 0.00297 0.00000 0.02485 0.02368 -1.16300 D21 1.03072 -0.00412 0.00000 -0.02615 -0.02485 1.00588 D22 -1.18658 0.00489 0.00000 0.02734 0.02724 -1.15934 D23 0.76629 0.00725 0.00000 0.04294 0.04153 0.80782 D24 2.98370 0.00016 0.00000 -0.00806 -0.00700 2.97670 D25 3.03033 -0.00247 0.00000 -0.00725 -0.00769 3.02264 D26 -0.11230 -0.00227 0.00000 0.00959 0.00912 -0.10318 D27 -0.85068 0.00649 0.00000 0.08723 0.08825 -0.76243 D28 2.28987 0.00669 0.00000 0.10407 0.10507 2.39494 D29 0.86430 0.00533 0.00000 0.03304 0.03231 0.89660 D30 -2.27833 0.00553 0.00000 0.04988 0.04912 -2.22922 D31 3.02580 -0.00467 0.00000 -0.05483 -0.05584 2.96996 D32 -1.23845 -0.00503 0.00000 -0.06414 -0.06495 -1.30340 D33 0.86173 -0.00601 0.00000 -0.06982 -0.07086 0.79087 D34 -0.83653 0.00419 0.00000 0.03944 0.03943 -0.79710 D35 1.18240 0.00383 0.00000 0.03013 0.03033 1.21273 D36 -3.00060 0.00284 0.00000 0.02445 0.02441 -2.97619 D37 1.33237 0.00020 0.00000 0.01135 0.01149 1.34386 D38 -2.93188 -0.00016 0.00000 0.00204 0.00238 -2.92950 D39 -0.83169 -0.00114 0.00000 -0.00364 -0.00353 -0.83523 D40 -2.96082 -0.00146 0.00000 0.00984 0.00968 -2.95114 D41 -0.91763 -0.00323 0.00000 -0.01402 -0.01381 -0.93143 D42 1.18959 -0.00359 0.00000 -0.00555 -0.00508 1.18451 D43 1.15241 0.00242 0.00000 0.02867 0.02817 1.18058 D44 -3.08759 0.00065 0.00000 0.00482 0.00469 -3.08290 D45 -0.98037 0.00029 0.00000 0.01328 0.01341 -0.96695 D46 -0.98896 0.00296 0.00000 0.04185 0.04164 -0.94732 D47 1.05423 0.00119 0.00000 0.01799 0.01816 1.07239 D48 -3.12174 0.00083 0.00000 0.02645 0.02688 -3.09485 D49 -0.05046 0.00065 0.00000 -0.02494 -0.02506 -0.07552 D50 3.11074 0.00062 0.00000 0.01280 0.01240 3.12314 D51 3.09219 0.00045 0.00000 -0.04208 -0.04205 3.05013 D52 -0.02979 0.00042 0.00000 -0.00434 -0.00460 -0.03439 D53 -0.74380 0.00194 0.00000 -0.03821 -0.03820 -0.78200 D54 -2.78379 0.00214 0.00000 -0.02263 -0.02280 -2.80659 D55 1.42783 0.00262 0.00000 -0.01813 -0.01844 1.40940 D56 -0.05365 -0.00207 0.00000 -0.00338 -0.00334 -0.05699 D57 -2.15109 0.00060 0.00000 0.00449 0.00467 -2.14641 D58 2.08350 0.00031 0.00000 0.00883 0.00888 2.09239 D59 -2.22889 -0.00374 0.00000 -0.01702 -0.01697 -2.24586 D60 1.95686 -0.00108 0.00000 -0.00915 -0.00895 1.94791 D61 -0.09174 -0.00136 0.00000 -0.00481 -0.00474 -0.09648 D62 2.02567 -0.00308 0.00000 -0.01385 -0.01398 2.01169 D63 -0.07177 -0.00042 0.00000 -0.00599 -0.00596 -0.07773 D64 -2.12036 -0.00070 0.00000 -0.00164 -0.00175 -2.12212 D65 -1.67607 0.00398 0.00000 0.01611 0.01681 -1.65926 D66 1.99255 -0.00731 0.00000 -0.05668 -0.05712 1.93543 D67 -0.00892 0.00151 0.00000 0.00572 0.00604 -0.00288 D68 -2.32578 -0.00543 0.00000 -0.07398 -0.07416 -2.39994 D69 -1.08820 -0.00646 0.00000 -0.05632 -0.05674 -1.14495 D70 -3.08967 0.00235 0.00000 0.00607 0.00642 -3.08326 D71 0.87666 -0.00459 0.00000 -0.07363 -0.07379 0.80287 D72 0.03561 -0.00044 0.00000 0.00378 0.00354 0.03915 D73 3.12482 -0.00101 0.00000 0.00420 0.00394 3.12876 D74 -0.02590 -0.00119 0.00000 -0.01063 -0.01082 -0.03672 D75 -2.13413 0.00420 0.00000 0.02568 0.02529 -2.10885 D76 2.03051 0.00030 0.00000 -0.01651 -0.01614 2.01436 D77 2.09065 -0.00727 0.00000 -0.04824 -0.04831 2.04234 D78 -0.01759 -0.00188 0.00000 -0.01194 -0.01220 -0.02979 D79 -2.13613 -0.00578 0.00000 -0.05412 -0.05363 -2.18976 D80 -1.89618 0.00031 0.00000 0.03300 0.03355 -1.86264 D81 2.27877 0.00570 0.00000 0.06930 0.06966 2.34842 D82 0.16022 0.00181 0.00000 0.02712 0.02823 0.18845 D83 -1.72072 0.00544 0.00000 0.01921 0.01959 -1.70113 D84 2.32424 -0.00357 0.00000 -0.05989 -0.06107 2.26317 D85 -1.89534 -0.01072 0.00000 -0.03295 -0.03302 -1.92836 D86 1.26014 -0.00918 0.00000 -0.03983 -0.04010 1.22004 D87 0.03966 0.00172 0.00000 0.01477 0.01486 0.05452 D88 -3.08805 0.00326 0.00000 0.00789 0.00778 -3.08026 D89 2.18807 0.00226 0.00000 0.05388 0.05488 2.24295 D90 -0.93964 0.00379 0.00000 0.04700 0.04780 -0.89184 D91 -0.04760 -0.00085 0.00000 -0.01150 -0.01127 -0.05886 D92 3.08101 -0.00229 0.00000 -0.00515 -0.00469 3.07633 Item Value Threshold Converged? Maximum Force 0.030582 0.000450 NO RMS Force 0.005281 0.000300 NO Maximum Displacement 0.171293 0.001800 NO RMS Displacement 0.037080 0.001200 NO Predicted change in Energy=-9.001848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005793 -1.201698 -0.085271 2 6 0 -1.509694 1.461157 0.169126 3 6 0 -2.395537 0.705060 -0.646598 4 6 0 -2.185030 -0.645233 -0.746859 5 1 0 -1.024395 -2.298881 -0.083984 6 1 0 -1.596476 2.545811 0.168228 7 1 0 -3.205356 1.195332 -1.183974 8 1 0 -2.837967 -1.278490 -1.341020 9 6 0 -1.178731 0.821819 1.506065 10 1 0 -0.370338 1.348624 2.016911 11 1 0 -2.063474 0.942746 2.148318 12 6 0 -0.843978 -0.694547 1.361191 13 1 0 -1.512371 -1.287486 1.991186 14 1 0 0.174205 -0.887167 1.716001 15 6 0 2.046745 0.629989 -0.502051 16 6 0 0.783797 0.332343 -1.173373 17 6 0 0.508124 -1.099556 -1.033175 18 6 0 1.713722 -1.632253 -0.272695 19 8 0 2.546423 -0.592870 0.049381 20 1 0 0.623650 0.803821 -2.139521 21 1 0 0.332163 -1.632171 -1.968161 22 8 0 2.641626 1.656294 -0.310971 23 8 0 1.952806 -2.773231 0.020100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722027 0.000000 3 C 2.425325 1.421902 0.000000 4 C 1.462174 2.394157 1.370276 0.000000 5 H 1.097342 3.799667 3.349661 2.126271 0.000000 6 H 3.802236 1.088121 2.165827 3.371431 4.884868 7 H 3.433800 2.185592 1.088553 2.149376 4.263343 8 H 2.222535 3.398604 2.147658 1.086447 2.431127 9 C 2.580093 1.518452 2.475522 2.870635 3.505830 10 H 3.365577 2.173731 3.407328 3.860958 4.259794 11 H 3.272041 2.119582 2.824592 3.304316 4.070750 12 C 1.541311 2.551717 2.897836 2.498945 2.166788 13 H 2.139078 3.297719 3.421714 2.891686 2.359527 14 H 2.176213 3.277646 3.836748 3.419093 2.582542 15 C 3.584239 3.713432 4.445267 4.426516 4.264383 16 C 2.596128 2.887322 3.244160 3.154601 3.373377 17 C 1.789106 3.474820 3.440542 2.746173 2.165170 18 C 2.759758 4.489410 4.742240 4.049605 2.824410 19 O 3.606527 4.548126 5.156741 4.798269 3.959672 20 H 3.301081 3.211401 3.369579 3.453686 4.070387 21 H 2.349619 4.186778 3.827470 2.966798 2.415549 22 O 4.639259 4.183543 5.137169 5.365038 5.397652 23 O 3.351735 5.471852 5.608126 4.715749 3.016549 6 7 8 9 10 6 H 0.000000 7 H 2.498148 0.000000 8 H 4.294695 2.505879 0.000000 9 C 2.221817 3.388662 3.907717 0.000000 10 H 2.520774 4.278608 4.926115 1.091781 0.000000 11 H 2.590109 3.531553 4.208231 1.099946 1.746056 12 C 3.534026 3.952925 3.408654 1.559620 2.197464 13 H 4.245518 4.371753 3.586207 2.189937 2.872973 14 H 4.161280 4.916105 4.309488 2.189781 2.320740 15 C 4.170456 5.326275 5.310985 3.804343 3.564252 16 C 3.516395 4.081447 3.967375 3.357155 3.541577 17 C 4.377375 4.367973 3.364983 3.603457 4.008529 18 C 5.348648 5.746564 4.688745 4.189599 4.297816 19 O 5.198947 6.148316 5.603119 4.242646 4.018466 20 H 3.645434 3.965809 4.117816 4.066842 4.308219 21 H 5.073396 4.596060 3.250865 4.513880 5.025877 22 O 4.356877 5.929741 6.300785 4.311972 3.819113 23 O 6.396214 6.618605 5.199846 4.993896 5.135557 11 12 13 14 15 11 H 0.000000 12 C 2.188028 0.000000 13 H 2.302681 1.093261 0.000000 14 H 2.922787 1.095303 1.755141 0.000000 15 C 4.900630 3.685424 4.749763 3.275351 0.000000 16 C 4.417372 3.182479 4.232100 3.194885 1.460925 17 C 4.572310 2.779425 3.642043 2.777513 2.375031 18 C 5.172922 3.176587 3.956222 2.623009 2.298096 19 O 5.292901 3.636757 4.552682 2.914044 1.431481 20 H 5.062164 4.080935 5.098911 4.233969 2.176402 21 H 5.414303 3.653359 4.381500 3.762051 3.194783 22 O 5.356792 4.524602 5.587617 4.082399 1.201540 23 O 5.870971 3.733826 4.254418 3.097860 3.444324 16 17 18 19 20 16 C 0.000000 17 C 1.464919 0.000000 18 C 2.352789 1.521697 0.000000 19 O 2.336235 2.362905 1.370197 0.000000 20 H 1.086914 2.204584 3.256955 3.230959 0.000000 21 H 2.166790 1.090339 2.187078 3.170736 2.459347 22 O 2.438875 3.559230 3.417164 2.279837 2.853513 23 O 3.526408 2.449017 1.201966 2.259915 4.384737 21 22 23 21 H 0.000000 22 O 4.346712 0.000000 23 O 2.807433 4.494972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950653 -1.240747 -0.085811 2 6 0 -2.118144 1.213199 0.070861 3 6 0 -2.707821 0.265784 -0.810327 4 6 0 -2.161959 -0.989866 -0.865392 5 1 0 -0.697907 -2.308401 -0.065990 6 1 0 -2.469461 2.242634 0.041763 7 1 0 -3.558417 0.543282 -1.430351 8 1 0 -2.578529 -1.761814 -1.506434 9 6 0 -1.768944 0.668501 1.444565 10 1 0 -1.168225 1.376223 2.019241 11 1 0 -2.713358 0.563296 1.998548 12 6 0 -1.058013 -0.717071 1.359830 13 1 0 -1.616424 -1.460327 1.935127 14 1 0 -0.062505 -0.653641 1.812189 15 6 0 1.580753 1.291541 -0.247881 16 6 0 0.500465 0.694225 -1.029221 17 6 0 0.574648 -0.762087 -0.889080 18 6 0 1.796058 -0.983944 -0.009024 19 8 0 2.311743 0.227431 0.370554 20 1 0 0.321986 1.116571 -2.014691 21 1 0 0.625774 -1.316671 -1.826450 22 8 0 1.882845 2.432098 -0.020789 23 8 0 2.280254 -2.031824 0.325975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2452370 0.7060181 0.5706792 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.7156578669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.40D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002955 0.000687 0.004247 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.644955989 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009561731 -0.039377574 -0.005939109 2 6 -0.010545867 -0.012549112 0.005705259 3 6 0.008697744 0.008380591 0.000768901 4 6 0.008615708 -0.005026656 0.002054739 5 1 -0.006566501 0.000989819 0.004026004 6 1 0.006448445 0.000362556 -0.004553760 7 1 0.003401216 0.000844643 -0.004407624 8 1 0.002328798 0.000146994 -0.002831244 9 6 0.011445065 -0.002389149 -0.005339509 10 1 0.001952290 0.001846249 -0.000882490 11 1 -0.001017305 0.001449961 -0.001248213 12 6 0.006768762 0.008392665 -0.005320451 13 1 -0.000417115 -0.000019545 -0.000368828 14 1 -0.000366538 -0.000108241 0.000279496 15 6 -0.010215983 0.001455928 0.007918340 16 6 0.007872652 -0.002589240 -0.011183147 17 6 -0.023742037 0.037801990 0.007595914 18 6 -0.004805744 -0.001699037 0.003292978 19 8 -0.001370337 -0.001336049 0.002676190 20 1 -0.006969157 0.008423411 0.006881958 21 1 -0.004807690 -0.004628035 0.003984182 22 8 0.003947941 0.000395613 -0.003508994 23 8 -0.000216078 -0.000767784 0.000399408 ------------------------------------------------------------------- Cartesian Forces: Max 0.039377574 RMS 0.008876574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022591360 RMS 0.003994943 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02551 0.00013 0.00145 0.00440 0.00781 Eigenvalues --- 0.00886 0.01029 0.01269 0.01377 0.01432 Eigenvalues --- 0.01941 0.02276 0.02404 0.02826 0.03124 Eigenvalues --- 0.03222 0.03452 0.03616 0.03796 0.03981 Eigenvalues --- 0.04145 0.04259 0.04529 0.04719 0.05113 Eigenvalues --- 0.05242 0.05653 0.06524 0.06835 0.07186 Eigenvalues --- 0.07932 0.08941 0.10277 0.10736 0.11254 Eigenvalues --- 0.13622 0.14203 0.14651 0.15015 0.18228 Eigenvalues --- 0.20592 0.21048 0.21836 0.22399 0.22702 Eigenvalues --- 0.23630 0.26102 0.29164 0.29627 0.29836 Eigenvalues --- 0.31676 0.32687 0.33403 0.33905 0.34107 Eigenvalues --- 0.34320 0.34337 0.34762 0.36145 0.36233 Eigenvalues --- 0.53038 0.93322 0.943631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D28 D27 1 0.68907 0.49022 0.17100 0.10932 0.10424 A51 D13 D6 A5 D4 1 0.10170 0.10143 -0.10075 -0.09872 -0.09700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02644 -0.05836 -0.02264 -0.02551 2 R2 -0.00187 -0.01053 0.00085 0.00013 3 R3 0.02155 -0.01693 -0.00163 0.00145 4 R4 -0.21640 0.49022 0.00414 0.00440 5 R5 0.05017 -0.05930 -0.00002 0.00781 6 R6 0.00216 0.00046 -0.00934 0.00886 7 R7 0.01713 -0.01849 -0.00589 0.01029 8 R8 -0.72434 0.68907 -0.00209 0.01269 9 R9 -0.01688 0.03930 0.01121 0.01377 10 R10 -0.00091 0.00021 0.00207 0.01432 11 R11 0.00001 0.00071 -0.00955 0.01941 12 R12 0.02191 -0.01347 0.01657 0.02276 13 R13 -0.00291 0.00162 0.00535 0.02404 14 R14 -0.00024 0.00298 -0.01238 0.02826 15 R15 -0.19680 0.17100 -0.00942 0.03124 16 R16 0.00027 0.00162 0.00129 0.03222 17 R17 0.00012 -0.00231 0.00117 0.03452 18 R18 0.02847 -0.01816 -0.01231 0.03616 19 R19 -0.01983 0.00801 -0.00218 0.03796 20 R20 -0.00172 0.00374 -0.00922 0.03981 21 R21 0.04332 -0.06164 -0.00114 0.04145 22 R22 0.01527 -0.01127 -0.00217 0.04259 23 R23 0.00123 -0.00248 -0.00561 0.04529 24 R24 0.00219 -0.00137 -0.00207 0.04719 25 R25 0.00679 -0.00708 0.00368 0.05113 26 R26 -0.00191 0.00308 0.00716 0.05242 27 A1 -0.00534 0.03164 0.01652 0.05653 28 A2 -0.00769 0.03026 0.00774 0.06524 29 A3 -0.05867 0.00859 -0.00729 0.06835 30 A4 -0.00942 0.03619 0.00203 0.07186 31 A5 0.06997 -0.09872 -0.00792 0.07932 32 A6 0.02385 -0.02337 0.00683 0.08941 33 A7 -0.02429 0.01748 -0.00281 0.10277 34 A8 -0.00637 0.03176 0.00156 0.10736 35 A9 0.04718 -0.05504 0.00284 0.11254 36 A10 -0.02936 0.01302 -0.00084 0.13622 37 A11 -0.03244 0.02566 0.00772 0.14203 38 A12 0.08747 -0.06931 0.01157 0.14651 39 A13 -0.02096 0.02006 0.00244 0.15015 40 A14 0.00639 -0.00307 0.00159 0.18228 41 A15 0.01465 -0.01706 0.00398 0.20592 42 A16 -0.02601 0.02101 -0.00128 0.21048 43 A17 0.00887 -0.00863 -0.00124 0.21836 44 A18 0.01793 -0.01353 0.00220 0.22399 45 A19 0.00394 -0.00977 0.00401 0.22702 46 A20 0.00091 -0.01434 0.00097 0.23630 47 A21 -0.02414 0.02449 -0.00671 0.26102 48 A22 0.00118 0.00507 0.00461 0.29164 49 A23 0.00764 0.00199 0.00075 0.29627 50 A24 0.01216 -0.00945 0.00007 0.29836 51 A25 -0.02259 0.04872 -0.00040 0.31676 52 A26 -0.01625 0.01096 -0.00239 0.32687 53 A27 0.00700 -0.01036 -0.00012 0.33403 54 A28 -0.00090 0.00362 0.00033 0.33905 55 A29 0.00171 -0.00941 -0.00129 0.34107 56 A30 0.00971 0.00415 -0.00073 0.34320 57 A31 -0.00055 0.00005 -0.00052 0.34337 58 A32 0.01278 -0.00603 -0.00007 0.34762 59 A33 -0.01666 0.01021 -0.00060 0.36145 60 A34 0.00460 -0.00384 0.00011 0.36233 61 A35 -0.03134 -0.01516 0.00897 0.53038 62 A36 0.04595 0.00243 0.00096 0.93322 63 A37 0.08178 -0.07011 0.00145 0.94363 64 A38 -0.02146 0.01798 0.000001000.00000 65 A39 -0.03650 0.02679 0.000001000.00000 66 A40 -0.01627 0.02024 0.000001000.00000 67 A41 0.01263 -0.05744 0.000001000.00000 68 A42 -0.02349 0.01849 0.000001000.00000 69 A43 0.05307 -0.01651 0.000001000.00000 70 A44 0.00036 -0.00028 0.000001000.00000 71 A45 -0.03117 0.02604 0.000001000.00000 72 A46 -0.01364 0.02624 0.000001000.00000 73 A47 0.00465 0.00196 0.000001000.00000 74 A48 0.00309 -0.00226 0.000001000.00000 75 A49 -0.00771 0.00033 0.000001000.00000 76 A50 0.00425 -0.01379 0.000001000.00000 77 A51 -0.10538 0.10170 0.000001000.00000 78 D1 0.03839 0.02029 0.000001000.00000 79 D2 0.05474 -0.00296 0.000001000.00000 80 D3 0.06054 -0.07376 0.000001000.00000 81 D4 0.07689 -0.09700 0.000001000.00000 82 D5 0.08946 -0.07751 0.000001000.00000 83 D6 0.10581 -0.10075 0.000001000.00000 84 D7 -0.09000 0.08247 0.000001000.00000 85 D8 -0.09317 0.07050 0.000001000.00000 86 D9 -0.09040 0.06669 0.000001000.00000 87 D10 -0.07061 -0.00695 0.000001000.00000 88 D11 -0.07379 -0.01892 0.000001000.00000 89 D12 -0.07101 -0.02273 0.000001000.00000 90 D13 -0.15917 0.10143 0.000001000.00000 91 D14 -0.16234 0.08945 0.000001000.00000 92 D15 -0.15957 0.08564 0.000001000.00000 93 D16 -0.02763 0.02281 0.000001000.00000 94 D17 -0.03115 -0.00141 0.000001000.00000 95 D18 -0.02590 0.03207 0.000001000.00000 96 D19 -0.01315 0.00717 0.000001000.00000 97 D20 -0.01667 -0.01705 0.000001000.00000 98 D21 -0.01142 0.01643 0.000001000.00000 99 D22 0.01674 -0.00682 0.000001000.00000 100 D23 0.01322 -0.03104 0.000001000.00000 101 D24 0.01847 0.00244 0.000001000.00000 102 D25 0.02312 0.00527 0.000001000.00000 103 D26 0.01731 0.01036 0.000001000.00000 104 D27 -0.07803 0.10424 0.000001000.00000 105 D28 -0.08384 0.10932 0.000001000.00000 106 D29 0.03978 0.00435 0.000001000.00000 107 D30 0.03397 0.00943 0.000001000.00000 108 D31 0.03870 -0.07310 0.000001000.00000 109 D32 0.04272 -0.08053 0.000001000.00000 110 D33 0.04408 -0.08699 0.000001000.00000 111 D34 -0.05797 0.02453 0.000001000.00000 112 D35 -0.05396 0.01710 0.000001000.00000 113 D36 -0.05259 0.01063 0.000001000.00000 114 D37 -0.05333 0.01673 0.000001000.00000 115 D38 -0.04931 0.00930 0.000001000.00000 116 D39 -0.04795 0.00284 0.000001000.00000 117 D40 -0.01006 -0.01323 0.000001000.00000 118 D41 -0.02214 0.00275 0.000001000.00000 119 D42 -0.00241 0.00356 0.000001000.00000 120 D43 0.00084 -0.00883 0.000001000.00000 121 D44 -0.01124 0.00716 0.000001000.00000 122 D45 0.00850 0.00797 0.000001000.00000 123 D46 -0.00743 0.00993 0.000001000.00000 124 D47 -0.01951 0.02592 0.000001000.00000 125 D48 0.00023 0.02673 0.000001000.00000 126 D49 0.02147 -0.01963 0.000001000.00000 127 D50 0.00531 0.00362 0.000001000.00000 128 D51 0.02726 -0.02463 0.000001000.00000 129 D52 0.01110 -0.00137 0.000001000.00000 130 D53 0.11875 -0.09124 0.000001000.00000 131 D54 0.11499 -0.07218 0.000001000.00000 132 D55 0.09583 -0.06492 0.000001000.00000 133 D56 0.03375 -0.00522 0.000001000.00000 134 D57 0.03438 0.00718 0.000001000.00000 135 D58 0.02826 0.01023 0.000001000.00000 136 D59 0.04087 -0.01230 0.000001000.00000 137 D60 0.04150 0.00010 0.000001000.00000 138 D61 0.03538 0.00315 0.000001000.00000 139 D62 0.02779 -0.01400 0.000001000.00000 140 D63 0.02842 -0.00160 0.000001000.00000 141 D64 0.02230 0.00145 0.000001000.00000 142 D65 0.04858 -0.02802 0.000001000.00000 143 D66 0.02707 0.01577 0.000001000.00000 144 D67 0.00063 0.01021 0.000001000.00000 145 D68 0.08699 -0.06829 0.000001000.00000 146 D69 0.01218 0.00931 0.000001000.00000 147 D70 -0.01426 0.00376 0.000001000.00000 148 D71 0.07209 -0.07475 0.000001000.00000 149 D72 -0.00624 -0.00654 0.000001000.00000 150 D73 0.00547 -0.00046 0.000001000.00000 151 D74 0.00531 -0.00533 0.000001000.00000 152 D75 0.02607 -0.00106 0.000001000.00000 153 D76 0.06215 -0.04999 0.000001000.00000 154 D77 -0.01629 -0.01396 0.000001000.00000 155 D78 0.00447 -0.00970 0.000001000.00000 156 D79 0.04054 -0.05863 0.000001000.00000 157 D80 -0.11490 0.06975 0.000001000.00000 158 D81 -0.09413 0.07402 0.000001000.00000 159 D82 -0.05806 0.02509 0.000001000.00000 160 D83 0.06375 0.01129 0.000001000.00000 161 D84 0.16286 -0.07503 0.000001000.00000 162 D85 -0.01269 0.06542 0.000001000.00000 163 D86 -0.01747 0.06184 0.000001000.00000 164 D87 -0.00830 0.00617 0.000001000.00000 165 D88 -0.01308 0.00259 0.000001000.00000 166 D89 -0.05487 0.05403 0.000001000.00000 167 D90 -0.05966 0.05045 0.000001000.00000 168 D91 0.00888 0.00056 0.000001000.00000 169 D92 0.01343 0.00392 0.000001000.00000 RFO step: Lambda0=1.323342455D-02 Lambda=-3.03868540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03788705 RMS(Int)= 0.00164208 Iteration 2 RMS(Cart)= 0.00198023 RMS(Int)= 0.00079515 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00079515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76311 -0.00798 0.00000 -0.03875 -0.03779 2.72532 R2 2.07367 -0.00087 0.00000 -0.00604 -0.00604 2.06764 R3 2.91266 -0.00121 0.00000 -0.00568 -0.00544 2.90722 R4 3.38092 -0.02259 0.00000 0.06221 0.06319 3.44411 R5 2.68701 -0.00493 0.00000 -0.03922 -0.03958 2.64743 R6 2.05625 -0.00015 0.00000 -0.00089 -0.00089 2.05536 R7 2.86946 0.00042 0.00000 -0.01379 -0.01421 2.85525 R8 5.45625 -0.01844 0.00000 0.21020 0.20840 5.66465 R9 2.58945 0.00849 0.00000 0.02691 0.02747 2.61691 R10 2.05707 0.00003 0.00000 -0.00010 -0.00010 2.05697 R11 2.05309 0.00006 0.00000 0.00060 0.00060 2.05368 R12 2.06317 0.00303 0.00000 0.00224 0.00209 2.06525 R13 2.07860 0.00025 0.00000 0.00134 0.00134 2.07994 R14 2.94725 0.00214 0.00000 -0.00201 -0.00157 2.94568 R15 8.14135 -0.00582 0.00000 0.01480 0.01549 8.15685 R16 2.06596 0.00005 0.00000 0.00103 0.00103 2.06699 R17 2.06982 -0.00023 0.00000 -0.00182 -0.00182 2.06801 R18 2.76075 -0.00273 0.00000 -0.01605 -0.01561 2.74514 R19 2.70511 0.00078 0.00000 0.01400 0.01402 2.71912 R20 2.27058 0.00173 0.00000 0.00230 0.00230 2.27288 R21 2.76830 -0.00306 0.00000 -0.03954 -0.03980 2.72850 R22 2.05397 0.00225 0.00000 -0.00262 -0.00316 2.05081 R23 2.87559 -0.00105 0.00000 -0.00290 -0.00321 2.87238 R24 2.06044 -0.00038 0.00000 -0.00167 -0.00167 2.05877 R25 2.58930 -0.00117 0.00000 -0.00628 -0.00670 2.58260 R26 2.27139 0.00078 0.00000 0.00196 0.00196 2.27335 A1 1.94698 -0.00040 0.00000 0.02380 0.02306 1.97004 A2 1.96500 0.00556 0.00000 0.03357 0.03027 1.99527 A3 2.00533 -0.00944 0.00000 -0.05815 -0.05713 1.94821 A4 1.90675 -0.00001 0.00000 0.02142 0.02113 1.92788 A5 1.64291 0.00840 0.00000 0.00992 0.01019 1.65310 A6 1.97099 -0.00358 0.00000 -0.02959 -0.02942 1.94157 A7 2.07133 0.00067 0.00000 0.01486 0.01273 2.08406 A8 2.00094 0.00372 0.00000 0.04487 0.04160 2.04255 A9 1.59103 -0.00407 0.00000 -0.05635 -0.05536 1.53567 A10 2.02396 0.00046 0.00000 0.01009 0.00849 2.03245 A11 2.04056 -0.00324 0.00000 -0.01829 -0.01824 2.02233 A12 1.64250 0.00038 0.00000 -0.02971 -0.02885 1.61365 A13 2.06039 0.00111 0.00000 0.01495 0.01363 2.07402 A14 2.10271 -0.00062 0.00000 -0.00239 -0.00182 2.10089 A15 2.11998 -0.00049 0.00000 -0.01286 -0.01231 2.10766 A16 2.05535 -0.00114 0.00000 0.01239 0.01210 2.06746 A17 2.10635 -0.00011 0.00000 -0.00306 -0.00357 2.10277 A18 2.12006 0.00121 0.00000 -0.01198 -0.01238 2.10768 A19 1.95001 0.00094 0.00000 0.00205 0.00197 1.95199 A20 1.86763 -0.00031 0.00000 -0.01256 -0.01242 1.85521 A21 1.95451 -0.00034 0.00000 0.01312 0.01258 1.96709 A22 1.84348 -0.00059 0.00000 -0.00407 -0.00398 1.83950 A23 1.93229 0.00053 0.00000 0.00322 0.00350 1.93580 A24 1.91110 -0.00032 0.00000 -0.00358 -0.00359 1.90751 A25 1.22218 -0.00171 0.00000 0.01669 0.01663 1.23881 A26 1.96552 0.00048 0.00000 0.01223 0.01143 1.97695 A27 1.87355 -0.00174 0.00000 -0.00851 -0.00816 1.86539 A28 1.92168 0.00137 0.00000 0.00363 0.00373 1.92541 A29 1.92044 0.00023 0.00000 -0.00638 -0.00639 1.91405 A30 1.91816 -0.00049 0.00000 -0.00005 0.00036 1.91852 A31 1.86114 0.00013 0.00000 -0.00191 -0.00202 1.85912 A32 1.88045 -0.00109 0.00000 -0.00277 -0.00209 1.87836 A33 2.31191 0.00165 0.00000 0.00800 0.00766 2.31957 A34 2.08931 -0.00057 0.00000 -0.00492 -0.00528 2.08403 A35 1.97510 -0.00252 0.00000 -0.02220 -0.02209 1.95301 A36 1.76009 -0.00598 0.00000 -0.04849 -0.04918 1.71091 A37 1.69781 0.00150 0.00000 -0.02799 -0.02647 1.67135 A38 1.89426 0.00220 0.00000 0.00785 0.00647 1.90073 A39 2.03472 0.00161 0.00000 0.03396 0.03204 2.06676 A40 2.07298 0.00127 0.00000 0.03366 0.03167 2.10465 A41 1.83978 0.01163 0.00000 0.05960 0.06021 1.89999 A42 1.96670 -0.00789 0.00000 -0.06456 -0.06505 1.90165 A43 1.86490 -0.00512 0.00000 -0.04677 -0.04838 1.81652 A44 1.81410 -0.00118 0.00000 0.00570 0.00684 1.82095 A45 2.01062 0.00024 0.00000 0.02708 0.02740 2.03801 A46 1.96645 0.00271 0.00000 0.02058 0.01774 1.98418 A47 1.91071 0.00078 0.00000 -0.00264 -0.00313 1.90758 A48 2.22892 -0.00065 0.00000 -0.00251 -0.00230 2.22662 A49 2.14353 -0.00013 0.00000 0.00523 0.00543 2.14897 A50 1.92339 -0.00077 0.00000 -0.00929 -0.00946 1.91392 A51 0.69395 -0.00248 0.00000 0.04167 0.04106 0.73501 D1 2.97386 -0.00161 0.00000 0.01029 0.01045 2.98431 D2 -0.22433 -0.00229 0.00000 -0.04259 -0.04236 -0.26669 D3 0.82284 -0.00544 0.00000 -0.06088 -0.06162 0.76123 D4 -2.37535 -0.00613 0.00000 -0.11375 -0.11443 -2.48978 D5 -1.46645 0.00338 0.00000 0.00518 0.00474 -1.46171 D6 1.61854 0.00269 0.00000 -0.04769 -0.04807 1.57048 D7 -0.70561 0.00517 0.00000 0.07602 0.07671 -0.62890 D8 1.41076 0.00457 0.00000 0.06986 0.07022 1.48098 D9 -2.85302 0.00447 0.00000 0.06476 0.06522 -2.78780 D10 -2.87891 0.00174 0.00000 0.00541 0.00548 -2.87343 D11 -0.76254 0.00114 0.00000 -0.00075 -0.00101 -0.76356 D12 1.25686 0.00104 0.00000 -0.00585 -0.00601 1.25085 D13 1.60081 -0.00652 0.00000 -0.00379 -0.00337 1.59744 D14 -2.56601 -0.00712 0.00000 -0.00994 -0.00986 -2.57587 D15 -0.54660 -0.00722 0.00000 -0.01504 -0.01486 -0.56147 D16 1.12707 -0.00049 0.00000 -0.00116 -0.00030 1.12677 D17 3.09423 0.00099 0.00000 0.00887 0.00824 3.10247 D18 -1.02007 -0.00436 0.00000 -0.04046 -0.03824 -1.05832 D19 -3.13016 0.00079 0.00000 0.01367 0.01385 -3.11631 D20 -1.16300 0.00227 0.00000 0.02370 0.02240 -1.14060 D21 1.00588 -0.00308 0.00000 -0.02563 -0.02409 0.98179 D22 -1.15934 0.00398 0.00000 0.03482 0.03449 -1.12485 D23 0.80782 0.00546 0.00000 0.04485 0.04304 0.85086 D24 2.97670 0.00011 0.00000 -0.00448 -0.00344 2.97326 D25 3.02264 -0.00167 0.00000 -0.00366 -0.00410 3.01855 D26 -0.10318 -0.00139 0.00000 0.01781 0.01735 -0.08583 D27 -0.76243 0.00586 0.00000 0.10586 0.10694 -0.65548 D28 2.39494 0.00614 0.00000 0.12734 0.12839 2.52332 D29 0.89660 0.00463 0.00000 0.04980 0.04891 0.94552 D30 -2.22922 0.00490 0.00000 0.07127 0.07035 -2.15886 D31 2.96996 -0.00388 0.00000 -0.06465 -0.06574 2.90422 D32 -1.30340 -0.00427 0.00000 -0.07578 -0.07666 -1.38006 D33 0.79087 -0.00505 0.00000 -0.08055 -0.08178 0.70909 D34 -0.79710 0.00348 0.00000 0.04314 0.04312 -0.75398 D35 1.21273 0.00309 0.00000 0.03201 0.03220 1.24492 D36 -2.97619 0.00231 0.00000 0.02724 0.02707 -2.94911 D37 1.34386 0.00008 0.00000 0.00699 0.00714 1.35101 D38 -2.92950 -0.00031 0.00000 -0.00413 -0.00378 -2.93328 D39 -0.83523 -0.00109 0.00000 -0.00890 -0.00890 -0.84413 D40 -2.95114 -0.00066 0.00000 0.00891 0.00908 -2.94206 D41 -0.93143 -0.00254 0.00000 -0.01874 -0.01811 -0.94955 D42 1.18451 -0.00235 0.00000 -0.00464 -0.00380 1.18071 D43 1.18058 0.00224 0.00000 0.03293 0.03232 1.21290 D44 -3.08290 0.00035 0.00000 0.00527 0.00512 -3.07778 D45 -0.96695 0.00055 0.00000 0.01937 0.01943 -0.94752 D46 -0.94732 0.00274 0.00000 0.04734 0.04690 -0.90042 D47 1.07239 0.00085 0.00000 0.01968 0.01970 1.09209 D48 -3.09485 0.00105 0.00000 0.03378 0.03402 -3.06083 D49 -0.07552 -0.00025 0.00000 -0.03457 -0.03475 -0.11027 D50 3.12314 0.00049 0.00000 0.01843 0.01791 3.14105 D51 3.05013 -0.00053 0.00000 -0.05617 -0.05618 2.99396 D52 -0.03439 0.00021 0.00000 -0.00317 -0.00352 -0.03791 D53 -0.78200 0.00164 0.00000 -0.03139 -0.03136 -0.81335 D54 -2.80659 0.00187 0.00000 -0.01513 -0.01531 -2.82190 D55 1.40940 0.00231 0.00000 -0.01019 -0.01055 1.39885 D56 -0.05699 -0.00139 0.00000 -0.00694 -0.00686 -0.06386 D57 -2.14641 0.00034 0.00000 0.00019 0.00041 -2.14600 D58 2.09239 0.00035 0.00000 0.00633 0.00643 2.09882 D59 -2.24586 -0.00278 0.00000 -0.02195 -0.02185 -2.26771 D60 1.94791 -0.00105 0.00000 -0.01482 -0.01457 1.93334 D61 -0.09648 -0.00104 0.00000 -0.00868 -0.00855 -0.10503 D62 2.01169 -0.00219 0.00000 -0.01674 -0.01690 1.99479 D63 -0.07773 -0.00046 0.00000 -0.00961 -0.00962 -0.08736 D64 -2.12212 -0.00045 0.00000 -0.00348 -0.00361 -2.12572 D65 -1.65926 0.00317 0.00000 0.01842 0.01898 -1.64028 D66 1.93543 -0.00602 0.00000 -0.06002 -0.06043 1.87500 D67 -0.00288 0.00123 0.00000 0.00554 0.00580 0.00292 D68 -2.39994 -0.00480 0.00000 -0.08970 -0.08999 -2.48993 D69 -1.14495 -0.00570 0.00000 -0.06595 -0.06630 -1.21125 D70 -3.08326 0.00154 0.00000 -0.00039 -0.00008 -3.08334 D71 0.80287 -0.00448 0.00000 -0.09562 -0.09587 0.70700 D72 0.03915 -0.00027 0.00000 0.00717 0.00695 0.04610 D73 3.12876 -0.00045 0.00000 0.01273 0.01241 3.14117 D74 -0.03672 -0.00106 0.00000 -0.01310 -0.01332 -0.05004 D75 -2.10885 0.00329 0.00000 0.03105 0.03063 -2.07822 D76 2.01436 0.00058 0.00000 -0.01573 -0.01532 1.99904 D77 2.04234 -0.00595 0.00000 -0.05879 -0.05881 1.98353 D78 -0.02979 -0.00160 0.00000 -0.01464 -0.01486 -0.04464 D79 -2.18976 -0.00431 0.00000 -0.06141 -0.06081 -2.25057 D80 -1.86264 0.00041 0.00000 0.03869 0.03929 -1.82335 D81 2.34842 0.00476 0.00000 0.08284 0.08324 2.43166 D82 0.18845 0.00205 0.00000 0.03606 0.03728 0.22573 D83 -1.70113 0.00415 0.00000 0.03367 0.03435 -1.66677 D84 2.26317 -0.00294 0.00000 -0.06061 -0.06221 2.20097 D85 -1.92836 -0.00794 0.00000 -0.02443 -0.02451 -1.95286 D86 1.22004 -0.00731 0.00000 -0.03676 -0.03702 1.18303 D87 0.05452 0.00149 0.00000 0.01953 0.01963 0.07415 D88 -3.08026 0.00212 0.00000 0.00719 0.00712 -3.07315 D89 2.24295 0.00260 0.00000 0.06938 0.07038 2.31332 D90 -0.89184 0.00323 0.00000 0.05705 0.05787 -0.83397 D91 -0.05886 -0.00079 0.00000 -0.01635 -0.01606 -0.07492 D92 3.07633 -0.00139 0.00000 -0.00478 -0.00426 3.07207 Item Value Threshold Converged? Maximum Force 0.022591 0.000450 NO RMS Force 0.003995 0.000300 NO Maximum Displacement 0.171202 0.001800 NO RMS Displacement 0.037940 0.001200 NO Predicted change in Energy=-8.530424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022516 -1.222081 -0.063790 2 6 0 -1.574076 1.459619 0.208550 3 6 0 -2.382208 0.703502 -0.650458 4 6 0 -2.162087 -0.660345 -0.746214 5 1 0 -1.021355 -2.316221 -0.067533 6 1 0 -1.660024 2.543862 0.206033 7 1 0 -3.145373 1.188161 -1.256691 8 1 0 -2.770702 -1.276884 -1.402355 9 6 0 -1.176147 0.819072 1.517852 10 1 0 -0.368185 1.366750 2.009426 11 1 0 -2.044906 0.917511 2.186444 12 6 0 -0.812940 -0.688988 1.364030 13 1 0 -1.446436 -1.289319 2.023346 14 1 0 0.219356 -0.858580 1.685255 15 6 0 2.048591 0.622046 -0.511752 16 6 0 0.811060 0.333294 -1.215580 17 6 0 0.498183 -1.067237 -1.056349 18 6 0 1.666436 -1.625630 -0.260249 19 8 0 2.507737 -0.604910 0.083387 20 1 0 0.623263 0.837405 -2.158102 21 1 0 0.279946 -1.627639 -1.964774 22 8 0 2.664292 1.637512 -0.321048 23 8 0 1.862210 -2.771489 0.049425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751345 0.000000 3 C 2.429158 1.400958 0.000000 4 C 1.442176 2.398245 1.384811 0.000000 5 H 1.094147 3.826054 3.363101 2.122216 0.000000 6 H 3.829040 1.087648 2.154542 3.380205 4.909495 7 H 3.426193 2.165547 1.088501 2.155090 4.266877 8 H 2.202479 3.393431 2.153649 1.086763 2.433554 9 C 2.586793 1.510934 2.483850 2.878671 3.516741 10 H 3.380594 2.169321 3.401642 3.862738 4.278395 11 H 3.269050 2.104193 2.864889 3.332243 4.072480 12 C 1.538434 2.555577 2.908572 2.504825 2.177314 13 H 2.130813 3.296427 3.463557 2.928861 2.367909 14 H 2.175669 3.281936 3.829333 3.409195 2.595447 15 C 3.610149 3.787359 4.433719 4.407869 4.272624 16 C 2.666048 2.997604 3.263952 3.169736 3.419895 17 C 1.822546 3.504173 3.405424 2.709018 2.201525 18 C 2.726153 4.498828 4.687071 3.978130 2.781775 19 O 3.586816 4.575931 5.114883 4.743265 3.925029 20 H 3.366929 3.288844 3.365082 3.463359 4.125603 21 H 2.339791 4.206174 3.774746 2.895526 2.401468 22 O 4.672902 4.275031 5.142767 5.362355 5.411125 23 O 3.276450 5.453041 5.529962 4.613560 2.921625 6 7 8 9 10 6 H 0.000000 7 H 2.486715 0.000000 8 H 4.291692 2.497607 0.000000 9 C 2.220340 3.422305 3.932333 0.000000 10 H 2.511308 4.290943 4.939750 1.092885 0.000000 11 H 2.591367 3.624839 4.268680 1.100658 1.744862 12 C 3.536924 3.978958 3.439671 1.558789 2.200091 13 H 4.247532 4.447801 3.672772 2.184924 2.866622 14 H 4.158940 4.915852 4.318421 2.188599 2.324303 15 C 4.238209 5.277565 5.255920 3.815370 3.570956 16 C 3.607472 4.047945 3.931485 3.414179 3.585988 17 C 4.392209 4.289808 3.293824 3.603894 4.009221 18 C 5.354196 5.662492 4.595021 4.149516 4.271468 19 O 5.224944 6.080178 5.524571 4.201953 3.983465 20 H 3.703313 3.890783 4.069443 4.092780 4.316418 21 H 5.086975 4.490314 3.121825 4.498364 5.018038 22 O 4.449606 5.901657 6.261157 4.335940 3.834102 23 O 6.378371 6.516184 5.079899 4.927475 5.093258 11 12 13 14 15 11 H 0.000000 12 C 2.185164 0.000000 13 H 2.292349 1.093806 0.000000 14 H 2.921057 1.094341 1.753484 0.000000 15 C 4.911648 3.664114 4.721785 3.219502 0.000000 16 C 4.480136 3.215093 4.268466 3.191475 1.452665 17 C 4.574082 2.778551 3.649025 2.763634 2.356699 18 C 5.121321 3.108518 3.875291 2.543106 2.293762 19 O 5.240913 3.560058 4.457279 2.804820 1.438897 20 H 5.099081 4.098533 5.127486 4.220296 2.188244 21 H 5.395863 3.627175 4.358893 3.730661 3.209434 22 O 5.383537 4.510348 5.564226 4.029074 1.202758 23 O 5.782830 3.636127 4.127993 3.005682 3.444668 16 17 18 19 20 16 C 0.000000 17 C 1.443860 0.000000 18 C 2.341304 1.519997 0.000000 19 O 2.333720 2.356067 1.366654 0.000000 20 H 1.085240 2.203898 3.279725 3.264320 0.000000 21 H 2.165325 1.089456 2.197217 3.194368 2.496335 22 O 2.436317 3.542367 3.412845 2.283973 2.860200 23 O 3.513520 2.446994 1.203004 2.260956 4.408206 21 22 23 21 H 0.000000 22 O 4.364419 0.000000 23 O 2.805164 4.496652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961984 -1.253393 -0.080636 2 6 0 -2.166749 1.212991 0.107490 3 6 0 -2.681869 0.295679 -0.817645 4 6 0 -2.131617 -0.973748 -0.876643 5 1 0 -0.697048 -2.314947 -0.072283 6 1 0 -2.510577 2.244613 0.084778 7 1 0 -3.476822 0.590140 -1.500416 8 1 0 -2.507328 -1.710178 -1.582026 9 6 0 -1.755119 0.670307 1.456183 10 1 0 -1.154363 1.389999 2.017907 11 1 0 -2.682604 0.548162 2.036096 12 6 0 -1.026334 -0.703896 1.354875 13 1 0 -1.557467 -1.447464 1.956053 14 1 0 -0.019714 -0.624145 1.776704 15 6 0 1.603246 1.281300 -0.248259 16 6 0 0.545869 0.712229 -1.065784 17 6 0 0.565509 -0.724359 -0.922397 18 6 0 1.751019 -0.995316 -0.010508 19 8 0 2.284408 0.193395 0.402052 20 1 0 0.334473 1.168371 -2.027549 21 1 0 0.577731 -1.309111 -1.841543 22 8 0 1.934853 2.412574 -0.009758 23 8 0 2.185976 -2.064244 0.329233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350911 0.7117533 0.5767120 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.7944562190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003432 0.001080 0.005372 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.653388135 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006313514 -0.026281503 -0.004022022 2 6 -0.008470833 -0.007843986 0.005262591 3 6 0.005420724 0.004403994 -0.000671939 4 6 0.003837076 -0.002760246 0.002876274 5 1 -0.003823783 0.000249903 0.002841809 6 1 0.004454906 0.000401370 -0.003503577 7 1 0.003639901 0.000682805 -0.003835590 8 1 0.002114888 0.000358033 -0.002427096 9 6 0.009166135 -0.002424902 -0.003622740 10 1 0.001556224 0.001270259 -0.001447681 11 1 -0.000537013 0.001311321 -0.000746049 12 6 0.004237762 0.006540739 -0.003860470 13 1 -0.000059722 0.000051928 -0.000003683 14 1 -0.000347882 -0.000218789 0.000341060 15 6 -0.006909053 0.002147737 0.008591086 16 6 0.006969681 -0.003740234 -0.010159612 17 6 -0.016208542 0.024783585 0.003623676 18 6 -0.003026220 -0.002158867 0.001744678 19 8 -0.001558459 0.000005906 0.002291527 20 1 -0.006093010 0.007789345 0.006749246 21 1 -0.003414134 -0.003676980 0.003493735 22 8 0.002919454 -0.000669437 -0.003786934 23 8 -0.000181614 -0.000221981 0.000271711 ------------------------------------------------------------------- Cartesian Forces: Max 0.026281503 RMS 0.006232161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014441391 RMS 0.002754970 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02540 0.00010 0.00146 0.00414 0.00771 Eigenvalues --- 0.00906 0.01031 0.01269 0.01423 0.01494 Eigenvalues --- 0.01981 0.02306 0.02384 0.02812 0.03108 Eigenvalues --- 0.03196 0.03418 0.03563 0.03788 0.03959 Eigenvalues --- 0.04124 0.04242 0.04519 0.04709 0.05096 Eigenvalues --- 0.05194 0.05613 0.06461 0.06783 0.07159 Eigenvalues --- 0.07864 0.08906 0.10165 0.10699 0.11196 Eigenvalues --- 0.13520 0.14116 0.14567 0.14958 0.18131 Eigenvalues --- 0.20520 0.21034 0.21782 0.22319 0.22683 Eigenvalues --- 0.23589 0.26074 0.29142 0.29619 0.29813 Eigenvalues --- 0.31655 0.32624 0.33402 0.33904 0.34108 Eigenvalues --- 0.34319 0.34337 0.34761 0.36145 0.36232 Eigenvalues --- 0.52968 0.93322 0.943601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D28 D27 1 0.66341 0.51567 0.16164 0.10782 0.10766 A51 A5 D13 D4 D6 1 0.10377 -0.10188 0.09984 -0.09803 -0.09621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03225 -0.06249 -0.01469 -0.02540 2 R2 -0.00038 -0.01052 0.00187 0.00010 3 R3 0.02360 -0.01922 -0.00165 0.00146 4 R4 -0.23130 0.51567 -0.00560 0.00414 5 R5 0.05385 -0.05619 0.00387 0.00771 6 R6 0.00214 0.00073 -0.00530 0.00906 7 R7 0.01813 -0.01356 -0.00404 0.01031 8 R8 -0.71634 0.66341 -0.00047 0.01269 9 R9 -0.02192 0.04257 -0.00204 0.01423 10 R10 -0.00080 -0.00012 0.00552 0.01494 11 R11 -0.00012 0.00075 -0.00490 0.01981 12 R12 0.02114 -0.01326 -0.01287 0.02306 13 R13 -0.00293 0.00137 0.00704 0.02384 14 R14 0.00046 0.00366 -0.01012 0.02812 15 R15 -0.16750 0.16164 -0.00798 0.03108 16 R16 0.00001 0.00181 -0.00212 0.03196 17 R17 0.00042 -0.00264 -0.00004 0.03418 18 R18 0.02895 -0.01564 -0.00940 0.03563 19 R19 -0.02104 0.00295 -0.00144 0.03788 20 R20 -0.00200 0.00310 -0.00636 0.03959 21 R21 0.04940 -0.06219 -0.00008 0.04124 22 R22 0.01620 -0.00970 -0.00120 0.04242 23 R23 0.00213 -0.00212 -0.00383 0.04519 24 R24 0.00238 -0.00226 -0.00149 0.04709 25 R25 0.00682 -0.00550 0.00258 0.05096 26 R26 -0.00210 0.00272 0.00504 0.05194 27 A1 -0.00984 0.03096 0.01099 0.05613 28 A2 -0.00972 0.03203 -0.00513 0.06461 29 A3 -0.04835 0.00270 -0.00394 0.06783 30 A4 -0.01605 0.03653 0.00102 0.07159 31 A5 0.06279 -0.10188 -0.00483 0.07864 32 A6 0.03322 -0.02254 0.00404 0.08906 33 A7 -0.02266 0.01585 -0.00165 0.10165 34 A8 -0.00694 0.02487 -0.00086 0.10699 35 A9 0.04795 -0.05475 0.00164 0.11196 36 A10 -0.02609 0.01127 -0.00020 0.13520 37 A11 -0.02589 0.02030 -0.00471 0.14116 38 A12 0.08874 -0.06372 0.00705 0.14567 39 A13 -0.02122 0.01872 0.00116 0.14958 40 A14 0.00588 -0.00272 0.00117 0.18131 41 A15 0.01563 -0.01599 0.00235 0.20520 42 A16 -0.02578 0.01851 -0.00054 0.21034 43 A17 0.00903 -0.00940 -0.00013 0.21782 44 A18 0.01906 -0.01060 0.00202 0.22319 45 A19 0.00578 -0.00980 0.00164 0.22683 46 A20 0.00171 -0.01211 0.00054 0.23589 47 A21 -0.02589 0.02288 -0.00281 0.26074 48 A22 0.00183 0.00469 0.00238 0.29142 49 A23 0.00597 0.00188 0.00072 0.29619 50 A24 0.01274 -0.00966 0.00000 0.29813 51 A25 -0.02808 0.04637 -0.00024 0.31655 52 A26 -0.01498 0.00855 -0.00097 0.32624 53 A27 0.00757 -0.01134 -0.00005 0.33402 54 A28 -0.00251 0.00614 0.00016 0.33904 55 A29 0.00175 -0.00879 -0.00046 0.34108 56 A30 0.00872 0.00530 -0.00035 0.34319 57 A31 0.00029 -0.00108 -0.00033 0.34337 58 A32 0.01274 -0.00715 0.00016 0.34761 59 A33 -0.01688 0.00927 -0.00040 0.36145 60 A34 0.00468 -0.00163 0.00015 0.36232 61 A35 -0.02962 -0.01992 0.00558 0.52968 62 A36 0.05259 0.01018 0.00016 0.93322 63 A37 0.08274 -0.07429 0.00034 0.94360 64 A38 -0.02146 0.02074 0.000001000.00000 65 A39 -0.03442 0.02277 0.000001000.00000 66 A40 -0.01635 0.01522 0.000001000.00000 67 A41 -0.00090 -0.06651 0.000001000.00000 68 A42 -0.01310 0.02653 0.000001000.00000 69 A43 0.06521 -0.01533 0.000001000.00000 70 A44 -0.00163 -0.00411 0.000001000.00000 71 A45 -0.03826 0.02677 0.000001000.00000 72 A46 -0.01136 0.02943 0.000001000.00000 73 A47 0.00559 0.00415 0.000001000.00000 74 A48 0.00277 -0.00165 0.000001000.00000 75 A49 -0.00837 -0.00250 0.000001000.00000 76 A50 0.00566 -0.01371 0.000001000.00000 77 A51 -0.10904 0.10377 0.000001000.00000 78 D1 0.03129 0.02485 0.000001000.00000 79 D2 0.05634 0.00891 0.000001000.00000 80 D3 0.07112 -0.08208 0.000001000.00000 81 D4 0.09617 -0.09803 0.000001000.00000 82 D5 0.07547 -0.08026 0.000001000.00000 83 D6 0.10052 -0.09621 0.000001000.00000 84 D7 -0.10226 0.08886 0.000001000.00000 85 D8 -0.10406 0.07537 0.000001000.00000 86 D9 -0.10081 0.07095 0.000001000.00000 87 D10 -0.06645 -0.01274 0.000001000.00000 88 D11 -0.06825 -0.02623 0.000001000.00000 89 D12 -0.06500 -0.03064 0.000001000.00000 90 D13 -0.14829 0.09984 0.000001000.00000 91 D14 -0.15010 0.08635 0.000001000.00000 92 D15 -0.14684 0.08193 0.000001000.00000 93 D16 -0.01965 0.02059 0.000001000.00000 94 D17 -0.02883 -0.00508 0.000001000.00000 95 D18 -0.01241 0.03428 0.000001000.00000 96 D19 -0.01428 0.00636 0.000001000.00000 97 D20 -0.02346 -0.01931 0.000001000.00000 98 D21 -0.00705 0.02005 0.000001000.00000 99 D22 0.00582 -0.00638 0.000001000.00000 100 D23 -0.00337 -0.03205 0.000001000.00000 101 D24 0.01305 0.00731 0.000001000.00000 102 D25 0.02132 0.00181 0.000001000.00000 103 D26 0.01214 0.00197 0.000001000.00000 104 D27 -0.09615 0.10766 0.000001000.00000 105 D28 -0.10533 0.10782 0.000001000.00000 106 D29 0.02805 0.00774 0.000001000.00000 107 D30 0.01887 0.00791 0.000001000.00000 108 D31 0.05046 -0.07874 0.000001000.00000 109 D32 0.05653 -0.08506 0.000001000.00000 110 D33 0.05838 -0.09159 0.000001000.00000 111 D34 -0.06267 0.02520 0.000001000.00000 112 D35 -0.05661 0.01889 0.000001000.00000 113 D36 -0.05476 0.01235 0.000001000.00000 114 D37 -0.04836 0.01436 0.000001000.00000 115 D38 -0.04230 0.00805 0.000001000.00000 116 D39 -0.04045 0.00151 0.000001000.00000 117 D40 -0.00983 -0.02099 0.000001000.00000 118 D41 -0.01746 0.00088 0.000001000.00000 119 D42 -0.00441 0.00163 0.000001000.00000 120 D43 -0.00355 -0.01430 0.000001000.00000 121 D44 -0.01119 0.00758 0.000001000.00000 122 D45 0.00186 0.00832 0.000001000.00000 123 D46 -0.01689 0.00337 0.000001000.00000 124 D47 -0.02452 0.02524 0.000001000.00000 125 D48 -0.01147 0.02599 0.000001000.00000 126 D49 0.02708 -0.01521 0.000001000.00000 127 D50 0.00262 0.00070 0.000001000.00000 128 D51 0.03608 -0.01507 0.000001000.00000 129 D52 0.01162 0.00084 0.000001000.00000 130 D53 0.11784 -0.08460 0.000001000.00000 131 D54 0.11194 -0.06812 0.000001000.00000 132 D55 0.09264 -0.06034 0.000001000.00000 133 D56 0.03612 -0.00860 0.000001000.00000 134 D57 0.03506 0.00631 0.000001000.00000 135 D58 0.02860 0.00968 0.000001000.00000 136 D59 0.04385 -0.01489 0.000001000.00000 137 D60 0.04279 0.00002 0.000001000.00000 138 D61 0.03633 0.00339 0.000001000.00000 139 D62 0.03064 -0.01593 0.000001000.00000 140 D63 0.02958 -0.00102 0.000001000.00000 141 D64 0.02313 0.00235 0.000001000.00000 142 D65 0.03391 -0.02891 0.000001000.00000 143 D66 0.03554 0.02941 0.000001000.00000 144 D67 -0.00094 0.01608 0.000001000.00000 145 D68 0.10002 -0.06708 0.000001000.00000 146 D69 0.02281 0.01865 0.000001000.00000 147 D70 -0.01367 0.00532 0.000001000.00000 148 D71 0.08729 -0.07784 0.000001000.00000 149 D72 -0.00615 -0.01264 0.000001000.00000 150 D73 0.00370 -0.00316 0.000001000.00000 151 D74 0.00651 -0.00412 0.000001000.00000 152 D75 0.02280 -0.00242 0.000001000.00000 153 D76 0.06545 -0.05622 0.000001000.00000 154 D77 -0.00950 -0.01474 0.000001000.00000 155 D78 0.00680 -0.01304 0.000001000.00000 156 D79 0.04944 -0.06684 0.000001000.00000 157 D80 -0.12100 0.07392 0.000001000.00000 158 D81 -0.10471 0.07562 0.000001000.00000 159 D82 -0.06207 0.02182 0.000001000.00000 160 D83 0.04700 0.02421 0.000001000.00000 161 D84 0.16319 -0.07150 0.000001000.00000 162 D85 -0.00271 0.07226 0.000001000.00000 163 D86 -0.00424 0.07137 0.000001000.00000 164 D87 -0.01051 0.00569 0.000001000.00000 165 D88 -0.01203 0.00480 0.000001000.00000 166 D89 -0.06844 0.05666 0.000001000.00000 167 D90 -0.06996 0.05577 0.000001000.00000 168 D91 0.00990 0.00466 0.000001000.00000 169 D92 0.01130 0.00551 0.000001000.00000 RFO step: Lambda0=6.714452211D-03 Lambda=-1.99020001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.04056691 RMS(Int)= 0.00193194 Iteration 2 RMS(Cart)= 0.00206955 RMS(Int)= 0.00102802 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00102801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72532 -0.00437 0.00000 -0.04099 -0.03950 2.68581 R2 2.06764 -0.00026 0.00000 -0.00637 -0.00637 2.06127 R3 2.90722 -0.00018 0.00000 -0.00609 -0.00541 2.90181 R4 3.44411 -0.01444 0.00000 0.10718 0.10835 3.55246 R5 2.64743 -0.00194 0.00000 -0.03457 -0.03522 2.61220 R6 2.05536 0.00006 0.00000 -0.00052 -0.00052 2.05483 R7 2.85525 0.00081 0.00000 -0.00995 -0.01061 2.84464 R8 5.66465 -0.01280 0.00000 0.16472 0.16245 5.82710 R9 2.61691 0.00524 0.00000 0.02894 0.02970 2.64662 R10 2.05697 -0.00011 0.00000 -0.00079 -0.00079 2.05618 R11 2.05368 0.00008 0.00000 0.00082 0.00082 2.05450 R12 2.06525 0.00200 0.00000 0.00199 0.00201 2.06727 R13 2.07994 0.00009 0.00000 0.00086 0.00086 2.08081 R14 2.94568 0.00107 0.00000 -0.00380 -0.00314 2.94254 R15 8.15685 -0.00459 0.00000 -0.03306 -0.03233 8.12452 R16 2.06699 0.00000 0.00000 0.00136 0.00136 2.06836 R17 2.06801 -0.00019 0.00000 -0.00207 -0.00207 2.06594 R18 2.74514 -0.00088 0.00000 -0.00884 -0.00830 2.73684 R19 2.71912 0.00026 0.00000 0.00788 0.00775 2.72688 R20 2.27288 0.00033 0.00000 0.00108 0.00108 2.27396 R21 2.72850 -0.00133 0.00000 -0.04195 -0.04226 2.68624 R22 2.05081 0.00163 0.00000 -0.00256 -0.00309 2.04772 R23 2.87238 -0.00049 0.00000 -0.00464 -0.00493 2.86745 R24 2.05877 -0.00034 0.00000 -0.00301 -0.00301 2.05576 R25 2.58260 -0.00026 0.00000 -0.00283 -0.00345 2.57916 R26 2.27335 0.00025 0.00000 0.00113 0.00113 2.27447 A1 1.97004 0.00003 0.00000 0.03376 0.03223 2.00227 A2 1.99527 0.00335 0.00000 0.03417 0.02963 2.02490 A3 1.94821 -0.00656 0.00000 -0.07313 -0.07185 1.87635 A4 1.92788 0.00007 0.00000 0.02692 0.02610 1.95398 A5 1.65310 0.00567 0.00000 0.00726 0.00784 1.66094 A6 1.94157 -0.00250 0.00000 -0.03579 -0.03584 1.90573 A7 2.08406 0.00028 0.00000 0.01093 0.00824 2.09230 A8 2.04255 0.00236 0.00000 0.04286 0.03889 2.08144 A9 1.53567 -0.00293 0.00000 -0.05884 -0.05806 1.47761 A10 2.03245 0.00029 0.00000 0.00929 0.00750 2.03995 A11 2.02233 -0.00248 0.00000 -0.03103 -0.03108 1.99125 A12 1.61365 0.00031 0.00000 -0.02326 -0.02225 1.59140 A13 2.07402 0.00054 0.00000 0.01275 0.01112 2.08514 A14 2.10089 -0.00033 0.00000 -0.00211 -0.00147 2.09943 A15 2.10766 -0.00023 0.00000 -0.01163 -0.01102 2.09664 A16 2.06746 -0.00064 0.00000 0.01123 0.01126 2.07872 A17 2.10277 -0.00021 0.00000 -0.00537 -0.00662 2.09615 A18 2.10768 0.00073 0.00000 -0.01287 -0.01391 2.09377 A19 1.95199 0.00055 0.00000 -0.00037 -0.00048 1.95151 A20 1.85521 -0.00013 0.00000 -0.00984 -0.00974 1.84547 A21 1.96709 -0.00027 0.00000 0.01200 0.01130 1.97838 A22 1.83950 -0.00046 0.00000 -0.00578 -0.00574 1.83376 A23 1.93580 0.00045 0.00000 0.00361 0.00424 1.94003 A24 1.90751 -0.00020 0.00000 -0.00156 -0.00163 1.90587 A25 1.23881 -0.00103 0.00000 0.02086 0.02086 1.25967 A26 1.97695 0.00050 0.00000 0.01179 0.01134 1.98829 A27 1.86539 -0.00104 0.00000 -0.00804 -0.00771 1.85768 A28 1.92541 0.00084 0.00000 0.00508 0.00497 1.93038 A29 1.91405 0.00006 0.00000 -0.00500 -0.00523 1.90882 A30 1.91852 -0.00039 0.00000 0.00035 0.00075 1.91927 A31 1.85912 -0.00002 0.00000 -0.00557 -0.00563 1.85348 A32 1.87836 -0.00070 0.00000 -0.00123 -0.00039 1.87797 A33 2.31957 0.00081 0.00000 0.00362 0.00313 2.32270 A34 2.08403 -0.00010 0.00000 -0.00153 -0.00203 2.08200 A35 1.95301 -0.00188 0.00000 -0.03437 -0.03441 1.91859 A36 1.71091 -0.00396 0.00000 -0.03996 -0.04074 1.67017 A37 1.67135 0.00063 0.00000 -0.03855 -0.03641 1.63494 A38 1.90073 0.00107 0.00000 0.00416 0.00252 1.90325 A39 2.06676 0.00115 0.00000 0.03244 0.02915 2.09591 A40 2.10465 0.00111 0.00000 0.04033 0.03801 2.14266 A41 1.89999 0.00785 0.00000 0.05703 0.05732 1.95731 A42 1.90165 -0.00562 0.00000 -0.07242 -0.07272 1.82893 A43 1.81652 -0.00385 0.00000 -0.05743 -0.05913 1.75740 A44 1.82095 -0.00052 0.00000 0.00838 0.00957 1.83052 A45 2.03801 0.00073 0.00000 0.04081 0.04115 2.07916 A46 1.98418 0.00132 0.00000 0.01795 0.01383 1.99801 A47 1.90758 0.00022 0.00000 -0.00396 -0.00442 1.90316 A48 2.22662 -0.00022 0.00000 0.00028 0.00045 2.22707 A49 2.14897 -0.00001 0.00000 0.00359 0.00374 2.15270 A50 1.91392 -0.00016 0.00000 -0.00955 -0.00983 1.90409 A51 0.73501 -0.00134 0.00000 0.05117 0.05021 0.78522 D1 2.98431 -0.00067 0.00000 0.03250 0.03294 3.01725 D2 -0.26669 -0.00180 0.00000 -0.04064 -0.04008 -0.30677 D3 0.76123 -0.00373 0.00000 -0.06532 -0.06629 0.69493 D4 -2.48978 -0.00487 0.00000 -0.13846 -0.13931 -2.62908 D5 -1.46171 0.00261 0.00000 0.01912 0.01836 -1.44335 D6 1.57048 0.00148 0.00000 -0.05403 -0.05465 1.51582 D7 -0.62890 0.00381 0.00000 0.08663 0.08749 -0.54141 D8 1.48098 0.00348 0.00000 0.08211 0.08256 1.56354 D9 -2.78780 0.00331 0.00000 0.07367 0.07416 -2.71364 D10 -2.87343 0.00089 0.00000 -0.01221 -0.01211 -2.88554 D11 -0.76356 0.00056 0.00000 -0.01673 -0.01704 -0.78059 D12 1.25085 0.00039 0.00000 -0.02518 -0.02544 1.22542 D13 1.59744 -0.00461 0.00000 -0.01682 -0.01612 1.58132 D14 -2.57587 -0.00494 0.00000 -0.02134 -0.02104 -2.59692 D15 -0.56147 -0.00511 0.00000 -0.02978 -0.02944 -0.59091 D16 1.12677 0.00000 0.00000 0.00076 0.00206 1.12883 D17 3.10247 0.00056 0.00000 0.00272 0.00237 3.10484 D18 -1.05832 -0.00288 0.00000 -0.04489 -0.04178 -1.10009 D19 -3.11631 0.00087 0.00000 0.02047 0.02071 -3.09560 D20 -1.14060 0.00143 0.00000 0.02243 0.02101 -1.11959 D21 0.98179 -0.00201 0.00000 -0.02518 -0.02313 0.95866 D22 -1.12485 0.00292 0.00000 0.04412 0.04336 -1.08148 D23 0.85086 0.00347 0.00000 0.04608 0.04367 0.89453 D24 2.97326 0.00003 0.00000 -0.00153 -0.00048 2.97278 D25 3.01855 -0.00107 0.00000 -0.00282 -0.00315 3.01539 D26 -0.08583 -0.00071 0.00000 0.02751 0.02712 -0.05871 D27 -0.65548 0.00479 0.00000 0.12445 0.12547 -0.53002 D28 2.52332 0.00515 0.00000 0.15479 0.15574 2.67906 D29 0.94552 0.00360 0.00000 0.06752 0.06663 1.01214 D30 -2.15886 0.00397 0.00000 0.09785 0.09690 -2.06197 D31 2.90422 -0.00308 0.00000 -0.07730 -0.07834 2.82588 D32 -1.38006 -0.00343 0.00000 -0.09001 -0.09091 -1.47097 D33 0.70909 -0.00391 0.00000 -0.09141 -0.09280 0.61629 D34 -0.75398 0.00258 0.00000 0.04628 0.04634 -0.70764 D35 1.24492 0.00223 0.00000 0.03357 0.03377 1.27870 D36 -2.94911 0.00175 0.00000 0.03218 0.03188 -2.91724 D37 1.35101 -0.00002 0.00000 -0.00082 -0.00064 1.35036 D38 -2.93328 -0.00038 0.00000 -0.01353 -0.01321 -2.94648 D39 -0.84413 -0.00086 0.00000 -0.01493 -0.01510 -0.85923 D40 -2.94206 -0.00027 0.00000 0.00752 0.00825 -2.93381 D41 -0.94955 -0.00168 0.00000 -0.01943 -0.01825 -0.96779 D42 1.18071 -0.00121 0.00000 0.00500 0.00635 1.18706 D43 1.21290 0.00166 0.00000 0.03547 0.03478 1.24768 D44 -3.07778 0.00025 0.00000 0.00851 0.00829 -3.06949 D45 -0.94752 0.00073 0.00000 0.03295 0.03288 -0.91463 D46 -0.90042 0.00200 0.00000 0.04906 0.04839 -0.85202 D47 1.09209 0.00058 0.00000 0.02211 0.02190 1.11400 D48 -3.06083 0.00106 0.00000 0.04654 0.04650 -3.01434 D49 -0.11027 -0.00075 0.00000 -0.04425 -0.04448 -0.15476 D50 3.14105 0.00045 0.00000 0.02862 0.02796 -3.11418 D51 2.99396 -0.00112 0.00000 -0.07449 -0.07450 2.91946 D52 -0.03791 0.00008 0.00000 -0.00163 -0.00206 -0.03997 D53 -0.81335 0.00136 0.00000 -0.01814 -0.01818 -0.83153 D54 -2.82190 0.00151 0.00000 -0.00300 -0.00320 -2.82510 D55 1.39885 0.00179 0.00000 0.00035 -0.00011 1.39874 D56 -0.06386 -0.00090 0.00000 -0.01187 -0.01164 -0.07550 D57 -2.14600 0.00004 0.00000 -0.00589 -0.00557 -2.15157 D58 2.09882 0.00026 0.00000 0.00360 0.00386 2.10268 D59 -2.26771 -0.00179 0.00000 -0.02364 -0.02343 -2.29114 D60 1.93334 -0.00084 0.00000 -0.01766 -0.01736 1.91598 D61 -0.10503 -0.00062 0.00000 -0.00817 -0.00793 -0.11296 D62 1.99479 -0.00137 0.00000 -0.01777 -0.01792 1.97687 D63 -0.08736 -0.00042 0.00000 -0.01178 -0.01184 -0.09920 D64 -2.12572 -0.00020 0.00000 -0.00229 -0.00242 -2.12814 D65 -1.64028 0.00231 0.00000 0.02761 0.02769 -1.61259 D66 1.87500 -0.00408 0.00000 -0.05558 -0.05598 1.81902 D67 0.00292 0.00094 0.00000 0.00605 0.00623 0.00915 D68 -2.48993 -0.00389 0.00000 -0.11013 -0.11043 -2.60035 D69 -1.21125 -0.00437 0.00000 -0.07486 -0.07519 -1.28644 D70 -3.08334 0.00064 0.00000 -0.01322 -0.01298 -3.09631 D71 0.70700 -0.00419 0.00000 -0.12941 -0.12963 0.57737 D72 0.04610 -0.00017 0.00000 0.01140 0.01119 0.05729 D73 3.14117 0.00011 0.00000 0.02780 0.02746 -3.11456 D74 -0.05004 -0.00090 0.00000 -0.01765 -0.01779 -0.06783 D75 -2.07822 0.00227 0.00000 0.03553 0.03535 -2.04286 D76 1.99904 0.00045 0.00000 -0.02303 -0.02251 1.97653 D77 1.98353 -0.00442 0.00000 -0.07244 -0.07255 1.91097 D78 -0.04464 -0.00125 0.00000 -0.01925 -0.01941 -0.06406 D79 -2.25057 -0.00307 0.00000 -0.07782 -0.07728 -2.32785 D80 -1.82335 0.00055 0.00000 0.04286 0.04349 -1.77986 D81 2.43166 0.00372 0.00000 0.09604 0.09663 2.52829 D82 0.22573 0.00190 0.00000 0.03748 0.03877 0.26450 D83 -1.66677 0.00330 0.00000 0.06384 0.06460 -1.60217 D84 2.20097 -0.00210 0.00000 -0.05234 -0.05468 2.14629 D85 -1.95286 -0.00506 0.00000 -0.01018 -0.01016 -1.96302 D86 1.18303 -0.00502 0.00000 -0.02810 -0.02826 1.15476 D87 0.07415 0.00117 0.00000 0.02686 0.02696 0.10111 D88 -3.07315 0.00121 0.00000 0.00895 0.00885 -3.06429 D89 2.31332 0.00260 0.00000 0.09763 0.09866 2.41198 D90 -0.83397 0.00264 0.00000 0.07971 0.08055 -0.75342 D91 -0.07492 -0.00064 0.00000 -0.02316 -0.02277 -0.09769 D92 3.07207 -0.00068 0.00000 -0.00620 -0.00559 3.06648 Item Value Threshold Converged? Maximum Force 0.014441 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.185526 0.001800 NO RMS Displacement 0.040636 0.001200 NO Predicted change in Energy=-8.006994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051507 -1.255134 -0.030735 2 6 0 -1.626005 1.449551 0.242914 3 6 0 -2.356990 0.699064 -0.658882 4 6 0 -2.143037 -0.682735 -0.738503 5 1 0 -1.021887 -2.345448 -0.042148 6 1 0 -1.699628 2.534352 0.230172 7 1 0 -3.047197 1.185307 -1.345256 8 1 0 -2.695069 -1.276860 -1.462567 9 6 0 -1.166855 0.813583 1.527717 10 1 0 -0.355536 1.379912 1.994365 11 1 0 -2.015012 0.901715 2.224363 12 6 0 -0.786427 -0.688257 1.371537 13 1 0 -1.383198 -1.287973 2.065941 14 1 0 0.257883 -0.840447 1.656918 15 6 0 2.033911 0.621129 -0.511260 16 6 0 0.826520 0.336754 -1.258814 17 6 0 0.486911 -1.032976 -1.088029 18 6 0 1.615585 -1.613541 -0.256461 19 8 0 2.452850 -0.605009 0.123820 20 1 0 0.607460 0.886502 -2.166552 21 1 0 0.219318 -1.624954 -1.960610 22 8 0 2.666380 1.627426 -0.323253 23 8 0 1.775650 -2.762550 0.064177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.778534 0.000000 3 C 2.432641 1.382318 0.000000 4 C 1.421272 2.403569 1.400530 0.000000 5 H 1.090776 3.853340 3.381111 2.122852 0.000000 6 H 3.853354 1.087371 2.142620 3.388892 4.934160 7 H 3.415625 2.147532 1.088084 2.162229 4.273897 8 H 2.179888 3.388935 2.159742 1.087195 2.441108 9 C 2.592617 1.505321 2.492137 2.885767 3.530576 10 H 3.395420 2.164838 3.392505 3.862414 4.297641 11 H 3.265855 2.092270 2.910519 3.362358 4.082577 12 C 1.535573 2.559082 2.917863 2.508524 2.190943 13 H 2.123004 3.297941 3.510163 2.967924 2.385966 14 H 2.175922 3.285199 3.817143 3.395192 2.605698 15 C 3.642948 3.827538 4.394073 4.381621 4.284688 16 C 2.751230 3.083567 3.259743 3.182507 3.477224 17 C 1.879881 3.521187 3.357365 2.676091 2.256750 18 C 2.700516 4.487740 4.614264 3.902051 2.745519 19 O 3.567501 4.568638 5.044580 4.676732 3.889791 20 H 3.449709 3.333305 3.331091 3.473769 4.196828 21 H 2.340124 4.208719 3.705796 2.821710 2.395871 22 O 4.713534 4.333215 5.119448 5.351614 5.428265 23 O 3.205328 5.417102 5.439145 4.508440 2.830458 6 7 8 9 10 6 H 0.000000 7 H 2.473426 0.000000 8 H 4.287377 2.489984 0.000000 9 C 2.220026 3.453670 3.955653 0.000000 10 H 2.500338 4.293714 4.947953 1.093951 0.000000 11 H 2.596491 3.726662 4.336142 1.101115 1.742249 12 C 3.538623 4.000286 3.467206 1.557125 2.202477 13 H 4.252099 4.530151 3.764505 2.180144 2.859865 14 H 4.154121 4.903089 4.317588 2.186867 2.328122 15 C 4.260219 5.179914 5.183686 3.799917 3.544485 16 C 3.664416 3.966510 3.879028 3.459142 3.615054 17 C 4.386848 4.180533 3.213215 3.603727 4.004111 18 C 5.332210 5.546220 4.488851 4.100755 4.232292 19 O 5.206724 5.967741 5.428543 4.133472 3.914829 20 H 3.712459 3.757703 4.010291 4.098919 4.299308 21 H 5.077569 4.352741 2.977057 4.476200 5.000151 22 O 4.493420 5.821076 6.203068 4.333835 3.816359 23 O 6.337372 6.389986 4.952328 4.856852 5.042577 11 12 13 14 15 11 H 0.000000 12 C 2.182829 0.000000 13 H 2.284518 1.094528 0.000000 14 H 2.919448 1.093246 1.749493 0.000000 15 C 4.894502 3.635069 4.686499 3.160930 0.000000 16 C 4.530564 3.251306 4.310056 3.195410 1.448275 17 C 4.579803 2.791001 3.675576 2.761205 2.337079 18 C 5.065791 3.045684 3.806868 2.470232 2.287722 19 O 5.161811 3.472268 4.353566 2.687694 1.443001 20 H 5.114463 4.115928 5.158009 4.209927 2.201176 21 H 5.374969 3.604460 4.346807 3.701817 3.230829 22 O 5.378888 4.489608 5.532349 3.976473 1.203328 23 O 5.697575 3.546283 4.019920 2.921459 3.441964 16 17 18 19 20 16 C 0.000000 17 C 1.421499 0.000000 18 C 2.330448 1.517389 0.000000 19 O 2.333140 2.348755 1.364831 0.000000 20 H 1.083605 2.205026 3.303783 3.297859 0.000000 21 H 2.170141 1.087861 2.203138 3.220839 2.549604 22 O 2.434378 3.523168 3.407712 2.286752 2.861096 23 O 3.500977 2.445374 1.203599 2.262110 4.433554 21 22 23 21 H 0.000000 22 O 4.387144 0.000000 23 O 2.795721 4.496154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983567 -1.278780 -0.063145 2 6 0 -2.193709 1.214427 0.136174 3 6 0 -2.637735 0.331486 -0.830294 4 6 0 -2.102430 -0.961742 -0.880241 5 1 0 -0.700980 -2.332312 -0.065396 6 1 0 -2.515208 2.252853 0.110002 7 1 0 -3.350384 0.657134 -1.585285 8 1 0 -2.427145 -1.654380 -1.652774 9 6 0 -1.729223 0.679016 1.464172 10 1 0 -1.121651 1.409172 2.006813 11 1 0 -2.639427 0.556177 2.071538 12 6 0 -0.997404 -0.691116 1.355462 13 1 0 -1.504641 -1.424881 1.989727 14 1 0 0.020181 -0.602776 1.745210 15 6 0 1.614753 1.268363 -0.241661 16 6 0 0.586361 0.725907 -1.105173 17 6 0 0.558383 -0.688056 -0.961693 18 6 0 1.702818 -1.006661 -0.017644 19 8 0 2.241527 0.161183 0.439190 20 1 0 0.336844 1.226230 -2.033407 21 1 0 0.523133 -1.310181 -1.853410 22 8 0 1.974848 2.390112 0.003305 23 8 0 2.092350 -2.093057 0.323909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229815 0.7222280 0.5858311 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.5301255544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.20D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002935 0.001162 0.005820 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.661360200 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622896 -0.013099789 0.000690487 2 6 -0.005086261 -0.003523462 0.003707036 3 6 0.003035516 0.001321571 -0.001599761 4 6 0.001127856 -0.001432074 0.001731991 5 1 -0.001076416 -0.000363882 0.001378825 6 1 0.002571650 0.000346882 -0.002281549 7 1 0.002881251 0.000334528 -0.002469758 8 1 0.001370140 0.000300416 -0.001447221 9 6 0.005468242 -0.001908557 -0.001718567 10 1 0.001338231 0.000653491 -0.002033117 11 1 -0.000108651 0.000956636 -0.000174681 12 6 0.002264735 0.003881307 -0.002330490 13 1 0.000125103 0.000071546 0.000177107 14 1 -0.000303585 -0.000325125 0.000424501 15 6 -0.003821072 0.002804679 0.008079325 16 6 0.005745954 -0.004101977 -0.008231579 17 6 -0.005905257 0.011735170 -0.001664381 18 6 -0.002224352 -0.001990378 0.001306059 19 8 -0.001254481 0.001254232 0.001196458 20 1 -0.004949182 0.006450293 0.006256204 21 1 -0.002524135 -0.002033453 0.002518473 22 8 0.001703899 -0.001327539 -0.003289239 23 8 0.000243712 -0.000004517 -0.000226125 ------------------------------------------------------------------- Cartesian Forces: Max 0.013099789 RMS 0.003574235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007340858 RMS 0.001528081 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02674 0.00002 0.00151 0.00331 0.00724 Eigenvalues --- 0.00919 0.01025 0.01267 0.01422 0.01579 Eigenvalues --- 0.02004 0.02327 0.02437 0.02796 0.03047 Eigenvalues --- 0.03190 0.03371 0.03535 0.03777 0.03936 Eigenvalues --- 0.04107 0.04218 0.04517 0.04698 0.05065 Eigenvalues --- 0.05129 0.05567 0.06380 0.06734 0.07131 Eigenvalues --- 0.07772 0.08871 0.10002 0.10612 0.11096 Eigenvalues --- 0.13378 0.13985 0.14449 0.14899 0.17993 Eigenvalues --- 0.20426 0.21011 0.21684 0.22224 0.22657 Eigenvalues --- 0.23545 0.26031 0.29105 0.29603 0.29786 Eigenvalues --- 0.31628 0.32547 0.33402 0.33904 0.34108 Eigenvalues --- 0.34319 0.34336 0.34760 0.36144 0.36230 Eigenvalues --- 0.52878 0.93322 0.943561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 R15 D27 D28 1 0.62709 0.55045 0.14629 0.11086 0.10763 A51 D4 A5 D7 D33 1 0.10760 -0.10120 -0.10058 0.09618 -0.09478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03652 -0.06655 -0.00532 -0.02674 2 R2 0.00086 -0.01011 0.00263 0.00002 3 R3 0.02469 -0.02173 -0.00138 0.00151 4 R4 -0.25391 0.55045 -0.00680 0.00331 5 R5 0.05549 -0.05232 0.00403 0.00724 6 R6 0.00203 0.00099 -0.00249 0.00919 7 R7 0.01841 -0.00997 -0.00242 0.01025 8 R8 -0.69813 0.62709 0.00023 0.01267 9 R9 -0.02655 0.04494 -0.00070 0.01422 10 R10 -0.00057 -0.00024 0.00058 0.01579 11 R11 -0.00027 0.00085 0.00014 0.02004 12 R12 0.02006 -0.01344 0.00055 0.02327 13 R13 -0.00283 0.00125 0.00779 0.02437 14 R14 0.00132 0.00367 -0.00684 0.02796 15 R15 -0.13078 0.14629 -0.00426 0.03047 16 R16 -0.00026 0.00211 -0.00315 0.03190 17 R17 0.00069 -0.00288 -0.00064 0.03371 18 R18 0.02756 -0.01254 -0.00564 0.03535 19 R19 -0.02062 -0.00335 -0.00073 0.03777 20 R20 -0.00197 0.00232 -0.00349 0.03936 21 R21 0.05440 -0.06116 0.00046 0.04107 22 R22 0.01674 -0.00886 -0.00043 0.04218 23 R23 0.00326 -0.00268 -0.00191 0.04517 24 R24 0.00276 -0.00320 -0.00077 0.04698 25 R25 0.00621 -0.00250 0.00207 0.05065 26 R26 -0.00206 0.00222 0.00233 0.05129 27 A1 -0.01439 0.02859 -0.00544 0.05567 28 A2 -0.00874 0.03376 -0.00286 0.06380 29 A3 -0.03842 -0.00739 -0.00177 0.06734 30 A4 -0.02201 0.03463 0.00005 0.07131 31 A5 0.05679 -0.10058 -0.00247 0.07772 32 A6 0.04274 -0.02179 0.00161 0.08871 33 A7 -0.01974 0.01316 -0.00042 0.10002 34 A8 -0.00448 0.01761 -0.00039 0.10612 35 A9 0.04735 -0.05399 0.00069 0.11096 36 A10 -0.02173 0.00898 0.00077 0.13378 37 A11 -0.01818 0.01011 -0.00222 0.13985 38 A12 0.08826 -0.05384 0.00393 0.14449 39 A13 -0.02020 0.01683 0.00081 0.14899 40 A14 0.00511 -0.00172 0.00063 0.17993 41 A15 0.01581 -0.01488 0.00110 0.20426 42 A16 -0.02512 0.01507 -0.00021 0.21011 43 A17 0.01018 -0.00853 0.00089 0.21684 44 A18 0.02027 -0.00814 0.00154 0.22224 45 A19 0.00806 -0.00987 -0.00018 0.22657 46 A20 0.00147 -0.00877 0.00049 0.23545 47 A21 -0.02632 0.02050 -0.00004 0.26031 48 A22 0.00295 0.00414 0.00082 0.29105 49 A23 0.00369 0.00219 0.00075 0.29603 50 A24 0.01270 -0.01027 -0.00023 0.29786 51 A25 -0.03438 0.04430 -0.00023 0.31628 52 A26 -0.01393 0.00587 0.00037 0.32547 53 A27 0.00795 -0.01180 0.00002 0.33402 54 A28 -0.00398 0.00816 0.00012 0.33904 55 A29 0.00142 -0.00740 0.00026 0.34108 56 A30 0.00801 0.00616 0.00006 0.34319 57 A31 0.00158 -0.00245 -0.00014 0.34336 58 A32 0.01216 -0.00752 0.00033 0.34760 59 A33 -0.01596 0.00730 -0.00018 0.36144 60 A34 0.00403 0.00067 0.00016 0.36230 61 A35 -0.02681 -0.02442 0.00275 0.52878 62 A36 0.05561 0.01717 -0.00056 0.93322 63 A37 0.08410 -0.08089 -0.00039 0.94356 64 A38 -0.02008 0.02203 0.000001000.00000 65 A39 -0.02851 0.01869 0.000001000.00000 66 A40 -0.01663 0.01111 0.000001000.00000 67 A41 -0.01083 -0.07430 0.000001000.00000 68 A42 -0.00431 0.03002 0.000001000.00000 69 A43 0.07749 -0.01351 0.000001000.00000 70 A44 -0.00413 -0.00674 0.000001000.00000 71 A45 -0.04663 0.02793 0.000001000.00000 72 A46 -0.00579 0.03313 0.000001000.00000 73 A47 0.00680 0.00538 0.000001000.00000 74 A48 0.00181 0.00012 0.000001000.00000 75 A49 -0.00856 -0.00546 0.000001000.00000 76 A50 0.00673 -0.01295 0.000001000.00000 77 A51 -0.11325 0.10760 0.000001000.00000 78 D1 0.02101 0.03152 0.000001000.00000 79 D2 0.05623 0.02072 0.000001000.00000 80 D3 0.08055 -0.09040 0.000001000.00000 81 D4 0.11577 -0.10120 0.000001000.00000 82 D5 0.06066 -0.07930 0.000001000.00000 83 D6 0.09588 -0.09009 0.000001000.00000 84 D7 -0.11388 0.09618 0.000001000.00000 85 D8 -0.11505 0.08234 0.000001000.00000 86 D9 -0.11079 0.07702 0.000001000.00000 87 D10 -0.05919 -0.01971 0.000001000.00000 88 D11 -0.06035 -0.03356 0.000001000.00000 89 D12 -0.05610 -0.03888 0.000001000.00000 90 D13 -0.13712 0.09321 0.000001000.00000 91 D14 -0.13829 0.07937 0.000001000.00000 92 D15 -0.13403 0.07405 0.000001000.00000 93 D16 -0.01294 0.01823 0.000001000.00000 94 D17 -0.02519 -0.00731 0.000001000.00000 95 D18 -0.00155 0.03439 0.000001000.00000 96 D19 -0.01588 0.00645 0.000001000.00000 97 D20 -0.02813 -0.01910 0.000001000.00000 98 D21 -0.00449 0.02260 0.000001000.00000 99 D22 -0.00425 -0.00460 0.000001000.00000 100 D23 -0.01650 -0.03014 0.000001000.00000 101 D24 0.00714 0.01156 0.000001000.00000 102 D25 0.01926 -0.00139 0.000001000.00000 103 D26 0.00616 -0.00462 0.000001000.00000 104 D27 -0.11306 0.11086 0.000001000.00000 105 D28 -0.12616 0.10763 0.000001000.00000 106 D29 0.01571 0.01654 0.000001000.00000 107 D30 0.00262 0.01331 0.000001000.00000 108 D31 0.06139 -0.08325 0.000001000.00000 109 D32 0.06960 -0.08807 0.000001000.00000 110 D33 0.07120 -0.09478 0.000001000.00000 111 D34 -0.06673 0.02658 0.000001000.00000 112 D35 -0.05852 0.02175 0.000001000.00000 113 D36 -0.05693 0.01504 0.000001000.00000 114 D37 -0.04255 0.00944 0.000001000.00000 115 D38 -0.03433 0.00462 0.000001000.00000 116 D39 -0.03274 -0.00210 0.000001000.00000 117 D40 -0.00952 -0.02552 0.000001000.00000 118 D41 -0.01429 -0.00027 0.000001000.00000 119 D42 -0.00960 0.00036 0.000001000.00000 120 D43 -0.00682 -0.01661 0.000001000.00000 121 D44 -0.01160 0.00864 0.000001000.00000 122 D45 -0.00691 0.00928 0.000001000.00000 123 D46 -0.02382 -0.00113 0.000001000.00000 124 D47 -0.02859 0.02412 0.000001000.00000 125 D48 -0.02390 0.02475 0.000001000.00000 126 D49 0.03359 -0.01178 0.000001000.00000 127 D50 -0.00052 -0.00095 0.000001000.00000 128 D51 0.04624 -0.00804 0.000001000.00000 129 D52 0.01214 0.00279 0.000001000.00000 130 D53 0.11474 -0.07335 0.000001000.00000 131 D54 0.10753 -0.06065 0.000001000.00000 132 D55 0.08885 -0.05197 0.000001000.00000 133 D56 0.03921 -0.01325 0.000001000.00000 134 D57 0.03712 0.00314 0.000001000.00000 135 D58 0.02982 0.00686 0.000001000.00000 136 D59 0.04650 -0.01826 0.000001000.00000 137 D60 0.04441 -0.00187 0.000001000.00000 138 D61 0.03711 0.00185 0.000001000.00000 139 D62 0.03326 -0.01843 0.000001000.00000 140 D63 0.03118 -0.00204 0.000001000.00000 141 D64 0.02387 0.00168 0.000001000.00000 142 D65 0.01928 -0.03311 0.000001000.00000 143 D66 0.04069 0.03898 0.000001000.00000 144 D67 -0.00232 0.01995 0.000001000.00000 145 D68 0.11353 -0.07177 0.000001000.00000 146 D69 0.03220 0.02333 0.000001000.00000 147 D70 -0.01082 0.00430 0.000001000.00000 148 D71 0.10504 -0.08742 0.000001000.00000 149 D72 -0.00658 -0.01799 0.000001000.00000 150 D73 0.00001 -0.00469 0.000001000.00000 151 D74 0.00805 -0.00319 0.000001000.00000 152 D75 0.02042 -0.00030 0.000001000.00000 153 D76 0.07011 -0.06291 0.000001000.00000 154 D77 -0.00301 -0.01690 0.000001000.00000 155 D78 0.00936 -0.01401 0.000001000.00000 156 D79 0.05906 -0.07662 0.000001000.00000 157 D80 -0.12702 0.08070 0.000001000.00000 158 D81 -0.11465 0.08360 0.000001000.00000 159 D82 -0.06495 0.02099 0.000001000.00000 160 D83 0.02818 0.03638 0.000001000.00000 161 D84 0.16218 -0.07210 0.000001000.00000 162 D85 0.00265 0.07648 0.000001000.00000 163 D86 0.00480 0.07848 0.000001000.00000 164 D87 -0.01327 0.00319 0.000001000.00000 165 D88 -0.01113 0.00519 0.000001000.00000 166 D89 -0.08403 0.06065 0.000001000.00000 167 D90 -0.08188 0.06265 0.000001000.00000 168 D91 0.01142 0.00951 0.000001000.00000 169 D92 0.00922 0.00753 0.000001000.00000 RFO step: Lambda0=1.018849092D-03 Lambda=-1.11199670D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.04625618 RMS(Int)= 0.00173995 Iteration 2 RMS(Cart)= 0.00178384 RMS(Int)= 0.00090394 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00090394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68581 -0.00201 0.00000 -0.03301 -0.03118 2.65463 R2 2.06127 0.00032 0.00000 -0.00501 -0.00501 2.05626 R3 2.90181 0.00019 0.00000 -0.00843 -0.00736 2.89445 R4 3.55246 -0.00438 0.00000 0.15839 0.15896 3.71142 R5 2.61220 0.00025 0.00000 -0.01436 -0.01509 2.59711 R6 2.05483 0.00020 0.00000 -0.00006 -0.00006 2.05477 R7 2.84464 0.00100 0.00000 -0.00165 -0.00248 2.84216 R8 5.82710 -0.00734 0.00000 -0.07651 -0.07813 5.74897 R9 2.64662 0.00251 0.00000 0.01742 0.01851 2.66513 R10 2.05618 -0.00012 0.00000 -0.00084 -0.00084 2.05534 R11 2.05450 0.00010 0.00000 0.00079 0.00079 2.05529 R12 2.06727 0.00107 0.00000 0.00168 0.00200 2.06927 R13 2.08081 0.00005 0.00000 -0.00024 -0.00024 2.08057 R14 2.94254 0.00035 0.00000 -0.00355 -0.00303 2.93951 R15 8.12452 -0.00329 0.00000 -0.14252 -0.14226 7.98226 R16 2.06836 0.00000 0.00000 0.00180 0.00180 2.07016 R17 2.06594 -0.00013 0.00000 -0.00136 -0.00136 2.06457 R18 2.73684 0.00040 0.00000 0.00557 0.00580 2.74264 R19 2.72688 -0.00047 0.00000 -0.00818 -0.00845 2.71843 R20 2.27396 -0.00073 0.00000 -0.00086 -0.00086 2.27310 R21 2.68624 0.00025 0.00000 -0.02930 -0.03009 2.65615 R22 2.04772 0.00095 0.00000 -0.00173 -0.00198 2.04574 R23 2.86745 -0.00012 0.00000 -0.01092 -0.01091 2.85654 R24 2.05576 -0.00029 0.00000 -0.00447 -0.00447 2.05129 R25 2.57916 0.00070 0.00000 0.00671 0.00632 2.58548 R26 2.27447 -0.00002 0.00000 -0.00043 -0.00043 2.27404 A1 2.00227 0.00019 0.00000 0.03821 0.03611 2.03838 A2 2.02490 0.00195 0.00000 0.02905 0.02469 2.04959 A3 1.87635 -0.00406 0.00000 -0.08182 -0.08095 1.79540 A4 1.95398 -0.00002 0.00000 0.02658 0.02502 1.97899 A5 1.66094 0.00304 0.00000 0.00811 0.00905 1.66999 A6 1.90573 -0.00145 0.00000 -0.03981 -0.04032 1.86541 A7 2.09230 0.00011 0.00000 0.00000 -0.00122 2.09109 A8 2.08144 0.00102 0.00000 0.02476 0.02293 2.10437 A9 1.47761 -0.00171 0.00000 -0.02832 -0.02867 1.44894 A10 2.03995 0.00018 0.00000 0.00486 0.00455 2.04451 A11 1.99125 -0.00189 0.00000 -0.05227 -0.05254 1.93870 A12 1.59140 0.00051 0.00000 0.01128 0.01182 1.60322 A13 2.08514 0.00025 0.00000 0.00452 0.00363 2.08877 A14 2.09943 -0.00014 0.00000 -0.00050 -0.00034 2.09909 A15 2.09664 -0.00012 0.00000 -0.00625 -0.00612 2.09052 A16 2.07872 -0.00044 0.00000 0.00214 0.00343 2.08215 A17 2.09615 -0.00013 0.00000 -0.00338 -0.00544 2.09071 A18 2.09377 0.00042 0.00000 -0.01111 -0.01288 2.08089 A19 1.95151 0.00002 0.00000 -0.00310 -0.00336 1.94815 A20 1.84547 0.00024 0.00000 0.00202 0.00193 1.84740 A21 1.97838 -0.00015 0.00000 0.00222 0.00195 1.98033 A22 1.83376 -0.00026 0.00000 -0.00524 -0.00520 1.82856 A23 1.94003 0.00040 0.00000 0.00192 0.00272 1.94275 A24 1.90587 -0.00028 0.00000 0.00171 0.00146 1.90733 A25 1.25967 -0.00029 0.00000 0.01775 0.01744 1.27711 A26 1.98829 0.00029 0.00000 0.00533 0.00642 1.99471 A27 1.85768 -0.00048 0.00000 -0.00386 -0.00379 1.85388 A28 1.93038 0.00050 0.00000 0.00406 0.00328 1.93366 A29 1.90882 0.00005 0.00000 0.00118 0.00036 1.90918 A30 1.91927 -0.00025 0.00000 0.00053 0.00066 1.91993 A31 1.85348 -0.00015 0.00000 -0.00840 -0.00824 1.84524 A32 1.87797 -0.00049 0.00000 0.00232 0.00248 1.88045 A33 2.32270 0.00018 0.00000 -0.00622 -0.00646 2.31624 A34 2.08200 0.00033 0.00000 0.00471 0.00447 2.08647 A35 1.91859 -0.00133 0.00000 -0.04478 -0.04504 1.87355 A36 1.67017 -0.00176 0.00000 -0.00067 -0.00151 1.66866 A37 1.63494 -0.00030 0.00000 -0.03967 -0.03828 1.59665 A38 1.90325 0.00043 0.00000 -0.00484 -0.00521 1.89804 A39 2.09591 0.00058 0.00000 0.01725 0.01384 2.10975 A40 2.14266 0.00086 0.00000 0.03741 0.03674 2.17941 A41 1.95731 0.00370 0.00000 0.02823 0.02799 1.98529 A42 1.82893 -0.00297 0.00000 -0.06303 -0.06289 1.76604 A43 1.75740 -0.00226 0.00000 -0.05328 -0.05377 1.70363 A44 1.83052 -0.00025 0.00000 0.01122 0.01140 1.84191 A45 2.07916 0.00090 0.00000 0.04781 0.04775 2.12691 A46 1.99801 0.00054 0.00000 0.01365 0.00985 2.00787 A47 1.90316 -0.00019 0.00000 -0.00559 -0.00570 1.89746 A48 2.22707 0.00020 0.00000 0.00690 0.00691 2.23398 A49 2.15270 -0.00001 0.00000 -0.00162 -0.00162 2.15108 A50 1.90409 0.00044 0.00000 -0.00661 -0.00702 1.89708 A51 0.78522 -0.00015 0.00000 0.03897 0.03815 0.82337 D1 3.01725 0.00013 0.00000 0.07134 0.07211 3.08936 D2 -0.30677 -0.00077 0.00000 -0.00651 -0.00561 -0.31238 D3 0.69493 -0.00216 0.00000 -0.04353 -0.04451 0.65042 D4 -2.62908 -0.00306 0.00000 -0.12138 -0.12224 -2.75132 D5 -1.44335 0.00156 0.00000 0.05240 0.05152 -1.39182 D6 1.51582 0.00066 0.00000 -0.02545 -0.02620 1.48962 D7 -0.54141 0.00235 0.00000 0.06599 0.06697 -0.47444 D8 1.56354 0.00226 0.00000 0.06802 0.06867 1.63221 D9 -2.71364 0.00207 0.00000 0.05801 0.05850 -2.65514 D10 -2.88554 0.00006 0.00000 -0.05100 -0.05085 -2.93639 D11 -0.78059 -0.00002 0.00000 -0.04897 -0.04914 -0.82973 D12 1.22542 -0.00021 0.00000 -0.05899 -0.05931 1.16610 D13 1.58132 -0.00276 0.00000 -0.05272 -0.05180 1.52952 D14 -2.59692 -0.00285 0.00000 -0.05069 -0.05009 -2.64701 D15 -0.59091 -0.00304 0.00000 -0.06070 -0.06026 -0.65117 D16 1.12883 0.00047 0.00000 -0.00027 0.00140 1.13023 D17 3.10484 0.00024 0.00000 -0.00911 -0.00832 3.09652 D18 -1.10009 -0.00117 0.00000 -0.03870 -0.03581 -1.13590 D19 -3.09560 0.00081 0.00000 0.02231 0.02252 -3.07308 D20 -1.11959 0.00057 0.00000 0.01347 0.01280 -1.10679 D21 0.95866 -0.00083 0.00000 -0.01612 -0.01469 0.94397 D22 -1.08148 0.00170 0.00000 0.04424 0.04269 -1.03879 D23 0.89453 0.00146 0.00000 0.03540 0.03297 0.92750 D24 2.97278 0.00006 0.00000 0.00581 0.00548 2.97826 D25 3.01539 -0.00049 0.00000 0.00210 0.00228 3.01767 D26 -0.05871 -0.00028 0.00000 0.04030 0.04016 -0.01856 D27 -0.53002 0.00319 0.00000 0.08535 0.08567 -0.44435 D28 2.67906 0.00340 0.00000 0.12355 0.12354 2.80260 D29 1.01214 0.00270 0.00000 0.07968 0.07989 1.09203 D30 -2.06197 0.00291 0.00000 0.11788 0.11777 -1.94420 D31 2.82588 -0.00206 0.00000 -0.05280 -0.05283 2.77305 D32 -1.47097 -0.00223 0.00000 -0.05935 -0.05951 -1.53048 D33 0.61629 -0.00250 0.00000 -0.05465 -0.05532 0.56096 D34 -0.70764 0.00149 0.00000 0.02670 0.02694 -0.68070 D35 1.27870 0.00132 0.00000 0.02015 0.02026 1.29895 D36 -2.91724 0.00104 0.00000 0.02485 0.02444 -2.89279 D37 1.35036 -0.00035 0.00000 -0.02584 -0.02571 1.32465 D38 -2.94648 -0.00051 0.00000 -0.03239 -0.03239 -2.97888 D39 -0.85923 -0.00079 0.00000 -0.02769 -0.02820 -0.88744 D40 -2.93381 -0.00012 0.00000 0.00776 0.00945 -2.92436 D41 -0.96779 -0.00076 0.00000 -0.00944 -0.00780 -0.97559 D42 1.18706 -0.00019 0.00000 0.02201 0.02345 1.21051 D43 1.24768 0.00084 0.00000 0.02895 0.02876 1.27644 D44 -3.06949 0.00020 0.00000 0.01175 0.01151 -3.05798 D45 -0.91463 0.00077 0.00000 0.04320 0.04276 -0.87187 D46 -0.85202 0.00090 0.00000 0.03237 0.03215 -0.81988 D47 1.11400 0.00026 0.00000 0.01517 0.01489 1.12889 D48 -3.01434 0.00083 0.00000 0.04662 0.04614 -2.96819 D49 -0.15476 -0.00063 0.00000 -0.03329 -0.03367 -0.18843 D50 -3.11418 0.00033 0.00000 0.04363 0.04283 -3.07135 D51 2.91946 -0.00084 0.00000 -0.07120 -0.07114 2.84832 D52 -0.03997 0.00011 0.00000 0.00572 0.00537 -0.03460 D53 -0.83153 0.00132 0.00000 0.03270 0.03270 -0.79883 D54 -2.82510 0.00118 0.00000 0.03473 0.03491 -2.79020 D55 1.39874 0.00146 0.00000 0.03475 0.03482 1.43356 D56 -0.07550 -0.00065 0.00000 -0.02177 -0.02119 -0.09669 D57 -2.15157 -0.00026 0.00000 -0.02113 -0.02078 -2.17235 D58 2.10268 0.00003 0.00000 -0.01196 -0.01142 2.09125 D59 -2.29114 -0.00089 0.00000 -0.02095 -0.02048 -2.31162 D60 1.91598 -0.00051 0.00000 -0.02032 -0.02007 1.89591 D61 -0.11296 -0.00022 0.00000 -0.01115 -0.01071 -0.12367 D62 1.97687 -0.00063 0.00000 -0.01671 -0.01657 1.96029 D63 -0.09920 -0.00025 0.00000 -0.01608 -0.01616 -0.11536 D64 -2.12814 0.00004 0.00000 -0.00691 -0.00680 -2.13494 D65 -1.61259 0.00122 0.00000 0.02591 0.02466 -1.58793 D66 1.81902 -0.00175 0.00000 -0.02877 -0.02924 1.78978 D67 0.00915 0.00067 0.00000 -0.00591 -0.00596 0.00318 D68 -2.60035 -0.00276 0.00000 -0.10205 -0.10213 -2.70249 D69 -1.28644 -0.00250 0.00000 -0.05716 -0.05746 -1.34390 D70 -3.09631 -0.00008 0.00000 -0.03430 -0.03418 -3.13050 D71 0.57737 -0.00351 0.00000 -0.13044 -0.13035 0.44702 D72 0.05729 -0.00024 0.00000 0.02438 0.02422 0.08151 D73 -3.11456 0.00039 0.00000 0.04789 0.04779 -3.06677 D74 -0.06783 -0.00065 0.00000 -0.01768 -0.01736 -0.08519 D75 -2.04286 0.00127 0.00000 0.03706 0.03752 -2.00534 D76 1.97653 0.00002 0.00000 -0.03130 -0.03104 1.94549 D77 1.91097 -0.00272 0.00000 -0.06797 -0.06811 1.84286 D78 -0.06406 -0.00080 0.00000 -0.01323 -0.01323 -0.07729 D79 -2.32785 -0.00205 0.00000 -0.08159 -0.08180 -2.40965 D80 -1.77986 0.00072 0.00000 0.02336 0.02363 -1.75623 D81 2.52829 0.00264 0.00000 0.07810 0.07851 2.60680 D82 0.26450 0.00139 0.00000 0.00974 0.00995 0.27445 D83 -1.60217 0.00257 0.00000 0.09367 0.09393 -1.50824 D84 2.14629 -0.00120 0.00000 -0.00183 -0.00389 2.14240 D85 -1.96302 -0.00210 0.00000 0.02006 0.02024 -1.94278 D86 1.15476 -0.00217 0.00000 0.00535 0.00545 1.16021 D87 0.10111 0.00063 0.00000 0.02883 0.02878 0.12988 D88 -3.06429 0.00056 0.00000 0.01412 0.01399 -3.05031 D89 2.41198 0.00204 0.00000 0.11335 0.11380 2.52578 D90 -0.75342 0.00198 0.00000 0.09865 0.09901 -0.65441 D91 -0.09769 -0.00027 0.00000 -0.03212 -0.03177 -0.12946 D92 3.06648 -0.00021 0.00000 -0.01832 -0.01798 3.04850 Item Value Threshold Converged? Maximum Force 0.007341 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.256956 0.001800 NO RMS Displacement 0.046531 0.001200 NO Predicted change in Energy=-6.436031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100346 -1.305925 0.016265 2 6 0 -1.606668 1.426185 0.241018 3 6 0 -2.307087 0.684256 -0.679709 4 6 0 -2.140199 -0.715553 -0.720990 5 1 0 -1.039596 -2.392151 -0.004721 6 1 0 -1.643476 2.512154 0.200792 7 1 0 -2.911222 1.178788 -1.436955 8 1 0 -2.646831 -1.288172 -1.494509 9 6 0 -1.133906 0.802812 1.525519 10 1 0 -0.306659 1.367808 1.967658 11 1 0 -1.964741 0.917131 2.238837 12 6 0 -0.778718 -0.705368 1.388098 13 1 0 -1.356326 -1.282988 2.118034 14 1 0 0.270534 -0.867218 1.645940 15 6 0 1.979275 0.644990 -0.483640 16 6 0 0.800857 0.355890 -1.279974 17 6 0 0.470748 -1.001230 -1.122205 18 6 0 1.570551 -1.588672 -0.267616 19 8 0 2.375548 -0.573076 0.171078 20 1 0 0.555237 0.955876 -2.146935 21 1 0 0.162060 -1.617144 -1.961051 22 8 0 2.611643 1.651187 -0.297696 23 8 0 1.733441 -2.740169 0.041614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.787706 0.000000 3 C 2.429285 1.374331 0.000000 4 C 1.404770 2.407729 1.410327 0.000000 5 H 1.088125 3.868029 3.395058 2.129635 0.000000 6 H 3.860929 1.087337 2.134684 3.393304 4.945616 7 H 3.400724 2.139781 1.087641 2.166936 4.278537 8 H 2.162030 3.385518 2.160971 1.087613 2.453863 9 C 2.593404 1.504008 2.500688 2.892206 3.543771 10 H 3.403927 2.162109 3.387847 3.864076 4.308684 11 H 3.260212 2.092519 2.947769 3.384821 4.103753 12 C 1.531678 2.558283 2.922806 2.510375 2.203006 13 H 2.117424 3.305371 3.549840 2.999416 2.415915 14 H 2.174308 3.279846 3.802611 3.381862 2.601258 15 C 3.679679 3.740906 4.291024 4.344822 4.308964 16 C 2.838386 3.042223 3.182367 3.179664 3.544752 17 C 1.963998 3.473670 3.279183 2.656997 2.337642 18 C 2.700781 4.409398 4.513546 3.838951 2.743640 19 O 3.555681 4.456453 4.922580 4.605220 3.873390 20 H 3.540640 3.255356 3.227914 3.477408 4.282739 21 H 2.366496 4.152031 3.610397 2.766047 2.423188 22 O 4.756253 4.258519 5.027405 5.325471 5.455819 23 O 3.176168 5.343650 5.345359 4.436860 2.795175 6 7 8 9 10 6 H 0.000000 7 H 2.463181 0.000000 8 H 4.280566 2.481754 0.000000 9 C 2.221804 3.475120 3.972622 0.000000 10 H 2.493677 4.290789 4.951488 1.095009 0.000000 11 H 2.607861 3.804700 4.389360 1.100990 1.739507 12 C 3.536941 4.009805 3.484097 1.555522 2.203812 13 H 4.261617 4.595214 3.836131 2.179703 2.855019 14 H 4.143917 4.879954 4.307046 2.185395 2.330664 15 C 4.132684 5.011059 5.114668 3.708574 3.428822 16 C 3.580070 3.805434 3.825639 3.437126 3.577384 17 C 4.308612 4.035997 3.152816 3.583284 3.970385 18 C 5.231267 5.395597 4.402485 4.030956 4.154652 19 O 5.066763 5.796959 5.339460 4.005477 3.766824 20 H 3.573257 3.545433 3.964170 4.045188 4.224030 21 H 4.998463 4.187717 2.866313 4.437554 4.956248 22 O 4.369874 5.658896 6.141966 4.251234 3.705215 23 O 6.246264 6.254381 4.863616 4.793367 4.974648 11 12 13 14 15 11 H 0.000000 12 C 2.182409 0.000000 13 H 2.285888 1.095482 0.000000 14 H 2.920939 1.092524 1.744251 0.000000 15 C 4.800126 3.596303 4.648875 3.121165 0.000000 16 C 4.510605 3.277184 4.345781 3.215308 1.451343 17 C 4.572562 2.819632 3.730514 2.778609 2.322382 18 C 5.005961 3.006772 3.788320 2.423269 2.281001 19 O 5.033334 3.383495 4.268664 2.587048 1.438531 20 H 5.058339 4.127423 5.182330 4.217893 2.211580 21 H 5.346485 3.596276 4.365328 3.685721 3.256113 22 O 5.283572 4.459799 5.494535 3.949794 1.202871 23 O 5.646254 3.502054 3.997694 2.867386 3.434476 16 17 18 19 20 16 C 0.000000 17 C 1.405574 0.000000 18 C 2.323493 1.511613 0.000000 19 O 2.334134 2.341828 1.368177 0.000000 20 H 1.082559 2.210763 3.322262 3.320303 0.000000 21 H 2.182841 1.085496 2.202812 3.245857 2.609516 22 O 2.433436 3.506931 3.403155 2.285353 2.851658 23 O 3.493121 2.443926 1.203371 2.263924 4.454061 21 22 23 21 H 0.000000 22 O 4.410125 0.000000 23 O 2.782282 4.491144 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026774 -1.323548 -0.018503 2 6 0 -2.132373 1.230846 0.136498 3 6 0 -2.562959 0.368184 -0.842887 4 6 0 -2.093531 -0.961642 -0.857808 5 1 0 -0.730365 -2.370498 -0.025793 6 1 0 -2.399548 2.283599 0.085206 7 1 0 -3.183741 0.731072 -1.658916 8 1 0 -2.386790 -1.619200 -1.672988 9 6 0 -1.662298 0.706236 1.465353 10 1 0 -1.023873 1.430440 1.982062 11 1 0 -2.563177 0.627925 2.093417 12 6 0 -0.977168 -0.687276 1.373882 13 1 0 -1.483729 -1.386528 2.048067 14 1 0 0.052244 -0.621976 1.733961 15 6 0 1.590518 1.254305 -0.229443 16 6 0 0.585433 0.728524 -1.134847 17 6 0 0.543555 -0.669983 -1.000445 18 6 0 1.656563 -1.017734 -0.038542 19 8 0 2.176070 0.141589 0.469387 20 1 0 0.300689 1.273479 -2.025845 21 1 0 0.458286 -1.326054 -1.861027 22 8 0 1.968812 2.370716 0.010177 23 8 0 2.034395 -2.111021 0.293224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2083405 0.7458245 0.6015135 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.8892519484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000484 -0.001246 0.005683 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667937082 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007351477 -0.003785881 0.005326577 2 6 -0.003622723 -0.001306080 0.000528770 3 6 0.002752896 0.001289454 0.000588973 4 6 0.001255573 -0.001521160 -0.001017800 5 1 0.000663312 -0.000711391 0.000043668 6 1 0.001813001 0.000246133 -0.001366918 7 1 0.001360242 0.000009219 -0.000952672 8 1 0.000205905 -0.000223654 -0.000163736 9 6 0.002365917 -0.001166351 -0.000838763 10 1 0.001130337 0.000025417 -0.002500508 11 1 -0.000153579 0.000538076 -0.000085614 12 6 0.001606187 0.001197253 -0.000822443 13 1 -0.000053996 0.000264508 0.000132490 14 1 -0.000347982 -0.000556561 0.000529973 15 6 -0.002290557 0.002740424 0.005868402 16 6 0.004467447 -0.004839450 -0.005206794 17 6 0.003521595 0.004186490 -0.005912183 18 6 -0.001971479 -0.000762464 0.001864954 19 8 -0.000355784 0.001343380 -0.000214079 20 1 -0.003970827 0.004325280 0.005408223 21 1 -0.002463501 -0.000303581 0.001318148 22 8 0.000760102 -0.000911093 -0.001841562 23 8 0.000679390 -0.000077968 -0.000687104 ------------------------------------------------------------------- Cartesian Forces: Max 0.007351477 RMS 0.002485524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684408 RMS 0.000870975 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03031 0.00011 0.00129 0.00206 0.00663 Eigenvalues --- 0.00925 0.01024 0.01264 0.01418 0.01602 Eigenvalues --- 0.01991 0.02290 0.02556 0.02822 0.02998 Eigenvalues --- 0.03192 0.03346 0.03569 0.03770 0.03930 Eigenvalues --- 0.04097 0.04189 0.04533 0.04693 0.05022 Eigenvalues --- 0.05086 0.05557 0.06325 0.06715 0.07119 Eigenvalues --- 0.07705 0.08859 0.09853 0.10470 0.10974 Eigenvalues --- 0.13266 0.13863 0.14349 0.14858 0.17899 Eigenvalues --- 0.20357 0.20988 0.21587 0.22160 0.22627 Eigenvalues --- 0.23529 0.26000 0.29063 0.29579 0.29760 Eigenvalues --- 0.31606 0.32495 0.33401 0.33903 0.34107 Eigenvalues --- 0.34318 0.34335 0.34759 0.36145 0.36227 Eigenvalues --- 0.52847 0.93320 0.943521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D28 D27 D4 1 0.60192 0.55419 0.12054 0.11687 -0.11657 A51 D71 D7 D33 D81 1 0.11328 -0.11181 0.10445 -0.09837 0.09781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04042 -0.07127 0.00302 -0.03031 2 R2 0.00171 -0.00997 -0.00352 0.00011 3 R3 0.02461 -0.02346 -0.00411 0.00129 4 R4 -0.28226 0.60192 -0.00519 0.00206 5 R5 0.05590 -0.05626 0.00200 0.00663 6 R6 0.00197 0.00110 -0.00117 0.00925 7 R7 0.01881 -0.00862 -0.00130 0.01024 8 R8 -0.66882 0.55419 0.00019 0.01264 9 R9 -0.03007 0.04822 -0.00040 0.01418 10 R10 -0.00041 -0.00024 -0.00058 0.01602 11 R11 -0.00040 0.00096 0.00143 0.01991 12 R12 0.01852 -0.01248 0.00074 0.02290 13 R13 -0.00271 0.00118 0.00138 0.02556 14 R14 0.00200 0.00357 0.00301 0.02822 15 R15 -0.09517 0.08782 -0.00182 0.02998 16 R16 -0.00057 0.00247 -0.00155 0.03192 17 R17 0.00088 -0.00314 0.00079 0.03346 18 R18 0.02508 -0.00921 -0.00224 0.03569 19 R19 -0.01813 -0.01008 -0.00041 0.03770 20 R20 -0.00173 0.00187 -0.00148 0.03930 21 R21 0.05816 -0.06794 0.00004 0.04097 22 R22 0.01652 -0.00830 -0.00022 0.04189 23 R23 0.00529 -0.00501 -0.00012 0.04533 24 R24 0.00346 -0.00435 -0.00005 0.04693 25 R25 0.00541 0.00092 0.00179 0.05022 26 R26 -0.00190 0.00176 -0.00009 0.05086 27 A1 -0.01783 0.02817 -0.00151 0.05557 28 A2 -0.00799 0.03555 -0.00129 0.06325 29 A3 -0.02602 -0.02488 -0.00068 0.06715 30 A4 -0.02479 0.03376 -0.00051 0.07119 31 A5 0.05357 -0.09515 -0.00142 0.07705 32 A6 0.04926 -0.02786 0.00009 0.08859 33 A7 -0.01669 0.01082 0.00033 0.09853 34 A8 -0.00384 0.01526 -0.00012 0.10470 35 A9 0.04766 -0.05119 0.00007 0.10974 36 A10 -0.01819 0.00691 0.00119 0.13266 37 A11 -0.00879 -0.00889 -0.00177 0.13863 38 A12 0.08408 -0.04191 0.00243 0.14349 39 A13 -0.01879 0.01594 0.00078 0.14858 40 A14 0.00448 -0.00111 -0.00013 0.17899 41 A15 0.01593 -0.01508 0.00115 0.20357 42 A16 -0.02352 0.01187 0.00040 0.20988 43 A17 0.01173 -0.00805 -0.00010 0.21587 44 A18 0.02195 -0.00801 0.00044 0.22160 45 A19 0.00877 -0.01081 -0.00073 0.22627 46 A20 0.00018 -0.00687 0.00009 0.23529 47 A21 -0.02409 0.01826 -0.00025 0.26000 48 A22 0.00461 0.00381 0.00059 0.29063 49 A23 0.00129 0.00385 0.00067 0.29579 50 A24 0.01186 -0.01021 -0.00029 0.29760 51 A25 -0.03980 0.04706 -0.00008 0.31606 52 A26 -0.01409 0.00371 0.00050 0.32495 53 A27 0.00842 -0.01114 0.00000 0.33401 54 A28 -0.00477 0.00907 0.00021 0.33903 55 A29 0.00085 -0.00659 0.00066 0.34107 56 A30 0.00790 0.00777 0.00025 0.34318 57 A31 0.00303 -0.00451 0.00008 0.34335 58 A32 0.01078 -0.00719 0.00032 0.34759 59 A33 -0.01391 0.00431 -0.00006 0.36145 60 A34 0.00315 0.00303 0.00028 0.36227 61 A35 -0.02072 -0.03566 0.00148 0.52847 62 A36 0.05348 0.02747 -0.00056 0.93320 63 A37 0.08691 -0.09089 -0.00031 0.94352 64 A38 -0.01715 0.02223 0.000001000.00000 65 A39 -0.02165 0.01153 0.000001000.00000 66 A40 -0.01992 0.01511 0.000001000.00000 67 A41 -0.01412 -0.07951 0.000001000.00000 68 A42 0.00458 0.02283 0.000001000.00000 69 A43 0.08586 -0.01759 0.000001000.00000 70 A44 -0.00698 -0.00621 0.000001000.00000 71 A45 -0.05406 0.03473 0.000001000.00000 72 A46 -0.00031 0.03634 0.000001000.00000 73 A47 0.00806 0.00508 0.000001000.00000 74 A48 0.00021 0.00283 0.000001000.00000 75 A49 -0.00810 -0.00784 0.000001000.00000 76 A50 0.00785 -0.01371 0.000001000.00000 77 A51 -0.11731 0.11328 0.000001000.00000 78 D1 0.00705 0.05230 0.000001000.00000 79 D2 0.05436 0.03295 0.000001000.00000 80 D3 0.08758 -0.09722 0.000001000.00000 81 D4 0.13489 -0.11657 0.000001000.00000 82 D5 0.04878 -0.06376 0.000001000.00000 83 D6 0.09609 -0.08311 0.000001000.00000 84 D7 -0.12368 0.10445 0.000001000.00000 85 D8 -0.12528 0.09066 0.000001000.00000 86 D9 -0.11944 0.08370 0.000001000.00000 87 D10 -0.04822 -0.03792 0.000001000.00000 88 D11 -0.04982 -0.05171 0.000001000.00000 89 D12 -0.04398 -0.05867 0.000001000.00000 90 D13 -0.12609 0.07356 0.000001000.00000 91 D14 -0.12769 0.05978 0.000001000.00000 92 D15 -0.12185 0.05282 0.000001000.00000 93 D16 -0.01011 0.01536 0.000001000.00000 94 D17 -0.02129 -0.01073 0.000001000.00000 95 D18 0.00466 0.02809 0.000001000.00000 96 D19 -0.01820 0.00886 0.000001000.00000 97 D20 -0.02937 -0.01723 0.000001000.00000 98 D21 -0.00342 0.02159 0.000001000.00000 99 D22 -0.01112 0.00090 0.000001000.00000 100 D23 -0.02229 -0.02519 0.000001000.00000 101 D24 0.00365 0.01363 0.000001000.00000 102 D25 0.01767 -0.00317 0.000001000.00000 103 D26 -0.00093 0.00050 0.000001000.00000 104 D27 -0.12508 0.11687 0.000001000.00000 105 D28 -0.14368 0.12054 0.000001000.00000 106 D29 0.00223 0.03517 0.000001000.00000 107 D30 -0.01637 0.03884 0.000001000.00000 108 D31 0.06852 -0.08723 0.000001000.00000 109 D32 0.07828 -0.09175 0.000001000.00000 110 D33 0.07914 -0.09837 0.000001000.00000 111 D34 -0.07036 0.03036 0.000001000.00000 112 D35 -0.06061 0.02584 0.000001000.00000 113 D36 -0.05974 0.01922 0.000001000.00000 114 D37 -0.03672 -0.00234 0.000001000.00000 115 D38 -0.02697 -0.00686 0.000001000.00000 116 D39 -0.02610 -0.01348 0.000001000.00000 117 D40 -0.01117 -0.02302 0.000001000.00000 118 D41 -0.01427 0.00293 0.000001000.00000 119 D42 -0.01694 0.00837 0.000001000.00000 120 D43 -0.01037 -0.01487 0.000001000.00000 121 D44 -0.01346 0.01109 0.000001000.00000 122 D45 -0.01613 0.01653 0.000001000.00000 123 D46 -0.02705 -0.00070 0.000001000.00000 124 D47 -0.03014 0.02525 0.000001000.00000 125 D48 -0.03282 0.03069 0.000001000.00000 126 D49 0.03953 -0.01264 0.000001000.00000 127 D50 -0.00602 0.00663 0.000001000.00000 128 D51 0.05736 -0.01545 0.000001000.00000 129 D52 0.01180 0.00382 0.000001000.00000 130 D53 0.10750 -0.05434 0.000001000.00000 131 D54 0.10066 -0.04335 0.000001000.00000 132 D55 0.08324 -0.03540 0.000001000.00000 133 D56 0.04309 -0.01739 0.000001000.00000 134 D57 0.04092 -0.00092 0.000001000.00000 135 D58 0.03231 0.00390 0.000001000.00000 136 D59 0.04969 -0.02077 0.000001000.00000 137 D60 0.04752 -0.00429 0.000001000.00000 138 D61 0.03891 0.00052 0.000001000.00000 139 D62 0.03628 -0.02151 0.000001000.00000 140 D63 0.03411 -0.00503 0.000001000.00000 141 D64 0.02550 -0.00022 0.000001000.00000 142 D65 0.01202 -0.03459 0.000001000.00000 143 D66 0.04380 0.04410 0.000001000.00000 144 D67 -0.00111 0.01920 0.000001000.00000 145 D68 0.12850 -0.08867 0.000001000.00000 146 D69 0.04034 0.02096 0.000001000.00000 147 D70 -0.00457 -0.00394 0.000001000.00000 148 D71 0.12504 -0.11181 0.000001000.00000 149 D72 -0.01013 -0.01657 0.000001000.00000 150 D73 -0.00731 0.00299 0.000001000.00000 151 D74 0.01104 -0.00474 0.000001000.00000 152 D75 0.01603 0.00803 0.000001000.00000 153 D76 0.07715 -0.07451 0.000001000.00000 154 D77 0.00601 -0.02719 0.000001000.00000 155 D78 0.01100 -0.01442 0.000001000.00000 156 D79 0.07212 -0.09695 0.000001000.00000 157 D80 -0.13052 0.08504 0.000001000.00000 158 D81 -0.12553 0.09781 0.000001000.00000 159 D82 -0.06441 0.01528 0.000001000.00000 160 D83 0.01074 0.06140 0.000001000.00000 161 D84 0.16153 -0.06618 0.000001000.00000 162 D85 -0.00100 0.08513 0.000001000.00000 163 D86 0.00380 0.08710 0.000001000.00000 164 D87 -0.01728 0.00467 0.000001000.00000 165 D88 -0.01248 0.00664 0.000001000.00000 166 D89 -0.10200 0.08160 0.000001000.00000 167 D90 -0.09719 0.08357 0.000001000.00000 168 D91 0.01553 0.00784 0.000001000.00000 169 D92 0.01080 0.00572 0.000001000.00000 RFO step: Lambda0=2.979591733D-04 Lambda=-7.69122226D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03871829 RMS(Int)= 0.00147353 Iteration 2 RMS(Cart)= 0.00210493 RMS(Int)= 0.00024713 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00024713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.00136 0.00000 -0.00952 -0.00903 2.64560 R2 2.05626 0.00075 0.00000 -0.00094 -0.00094 2.05532 R3 2.89445 0.00001 0.00000 -0.00555 -0.00538 2.88907 R4 3.71142 0.00368 0.00000 0.08733 0.08748 3.79890 R5 2.59711 -0.00104 0.00000 -0.00344 -0.00354 2.59357 R6 2.05477 0.00023 0.00000 -0.00006 -0.00006 2.05471 R7 2.84216 0.00061 0.00000 0.00299 0.00273 2.84490 R8 5.74897 -0.00329 0.00000 -0.21999 -0.22050 5.52847 R9 2.66513 0.00157 0.00000 0.00057 0.00095 2.66608 R10 2.05534 -0.00009 0.00000 -0.00005 -0.00005 2.05529 R11 2.05529 0.00014 0.00000 0.00016 0.00016 2.05545 R12 2.06927 0.00039 0.00000 0.00067 0.00060 2.06986 R13 2.08057 0.00012 0.00000 -0.00054 -0.00054 2.08003 R14 2.93951 0.00010 0.00000 -0.00017 0.00000 2.93951 R15 7.98226 -0.00261 0.00000 -0.15301 -0.15280 7.82946 R16 2.07016 -0.00002 0.00000 0.00090 0.00090 2.07106 R17 2.06457 -0.00013 0.00000 -0.00028 -0.00028 2.06430 R18 2.74264 0.00062 0.00000 0.00796 0.00789 2.75053 R19 2.71843 -0.00089 0.00000 -0.01225 -0.01234 2.70609 R20 2.27310 -0.00064 0.00000 -0.00094 -0.00094 2.27216 R21 2.65615 -0.00021 0.00000 -0.01181 -0.01219 2.64396 R22 2.04574 0.00046 0.00000 0.00004 -0.00017 2.04556 R23 2.85654 0.00014 0.00000 -0.00849 -0.00839 2.84815 R24 2.05129 -0.00015 0.00000 -0.00262 -0.00262 2.04867 R25 2.58548 0.00087 0.00000 0.00831 0.00831 2.59379 R26 2.27404 -0.00001 0.00000 -0.00090 -0.00090 2.27314 A1 2.03838 0.00000 0.00000 0.01682 0.01643 2.05482 A2 2.04959 0.00137 0.00000 0.00968 0.00848 2.05807 A3 1.79540 -0.00229 0.00000 -0.04263 -0.04238 1.75302 A4 1.97899 -0.00019 0.00000 0.01173 0.01147 1.99046 A5 1.66999 0.00130 0.00000 0.01135 0.01149 1.68148 A6 1.86541 -0.00073 0.00000 -0.02270 -0.02292 1.84249 A7 2.09109 0.00013 0.00000 -0.00097 -0.00079 2.09030 A8 2.10437 0.00013 0.00000 0.00193 0.00141 2.10578 A9 1.44894 -0.00065 0.00000 0.01229 0.01233 1.46127 A10 2.04451 0.00024 0.00000 0.00012 0.00043 2.04494 A11 1.93870 -0.00152 0.00000 -0.04220 -0.04229 1.89642 A12 1.60322 0.00057 0.00000 0.02644 0.02642 1.62964 A13 2.08877 0.00061 0.00000 0.00034 0.00042 2.08920 A14 2.09909 -0.00032 0.00000 -0.00024 -0.00036 2.09872 A15 2.09052 -0.00029 0.00000 -0.00196 -0.00210 2.08843 A16 2.08215 -0.00073 0.00000 -0.00367 -0.00294 2.07922 A17 2.09071 0.00009 0.00000 0.00068 0.00017 2.09088 A18 2.08089 0.00060 0.00000 -0.00227 -0.00270 2.07819 A19 1.94815 -0.00030 0.00000 -0.00188 -0.00223 1.94592 A20 1.84740 0.00020 0.00000 0.00462 0.00457 1.85197 A21 1.98033 0.00024 0.00000 -0.00346 -0.00312 1.97721 A22 1.82856 0.00004 0.00000 0.00039 0.00055 1.82911 A23 1.94275 0.00019 0.00000 -0.00009 0.00000 1.94275 A24 1.90733 -0.00039 0.00000 0.00108 0.00086 1.90820 A25 1.27711 0.00016 0.00000 0.00336 0.00284 1.27995 A26 1.99471 -0.00036 0.00000 -0.00178 -0.00124 1.99347 A27 1.85388 -0.00003 0.00000 0.00107 0.00106 1.85494 A28 1.93366 0.00043 0.00000 0.00023 -0.00009 1.93357 A29 1.90918 0.00012 0.00000 0.00181 0.00147 1.91065 A30 1.91993 0.00008 0.00000 0.00215 0.00217 1.92209 A31 1.84524 -0.00024 0.00000 -0.00367 -0.00360 1.84165 A32 1.88045 -0.00042 0.00000 0.00151 0.00134 1.88179 A33 2.31624 0.00000 0.00000 -0.00668 -0.00662 2.30962 A34 2.08647 0.00043 0.00000 0.00524 0.00530 2.09177 A35 1.87355 -0.00100 0.00000 -0.02637 -0.02635 1.84720 A36 1.66866 -0.00008 0.00000 0.02562 0.02523 1.69389 A37 1.59665 -0.00099 0.00000 -0.01793 -0.01791 1.57874 A38 1.89804 0.00049 0.00000 -0.00396 -0.00360 1.89443 A39 2.10975 0.00007 0.00000 0.00070 0.00004 2.10978 A40 2.17941 0.00042 0.00000 0.01288 0.01299 2.19239 A41 1.98529 0.00066 0.00000 -0.00263 -0.00272 1.98257 A42 1.76604 -0.00093 0.00000 -0.02121 -0.02102 1.74502 A43 1.70363 -0.00090 0.00000 -0.02311 -0.02299 1.68064 A44 1.84191 -0.00026 0.00000 0.00600 0.00574 1.84765 A45 2.12691 0.00057 0.00000 0.02257 0.02243 2.14935 A46 2.00787 0.00059 0.00000 0.00742 0.00668 2.01455 A47 1.89746 -0.00024 0.00000 -0.00330 -0.00318 1.89428 A48 2.23398 0.00034 0.00000 0.00697 0.00692 2.24090 A49 2.15108 -0.00009 0.00000 -0.00368 -0.00374 2.14734 A50 1.89708 0.00044 0.00000 -0.00165 -0.00174 1.89533 A51 0.82337 0.00062 0.00000 0.00323 0.00304 0.82641 D1 3.08936 0.00041 0.00000 0.05281 0.05295 -3.14088 D2 -0.31238 0.00037 0.00000 0.02968 0.02987 -0.28251 D3 0.65042 -0.00117 0.00000 -0.00524 -0.00545 0.64497 D4 -2.75132 -0.00121 0.00000 -0.02837 -0.02852 -2.77984 D5 -1.39182 0.00062 0.00000 0.04769 0.04742 -1.34441 D6 1.48962 0.00058 0.00000 0.02456 0.02434 1.51396 D7 -0.47444 0.00116 0.00000 0.00883 0.00908 -0.46537 D8 1.63221 0.00107 0.00000 0.01076 0.01090 1.64311 D9 -2.65514 0.00098 0.00000 0.00714 0.00720 -2.64793 D10 -2.93639 -0.00041 0.00000 -0.04933 -0.04922 -2.98561 D11 -0.82973 -0.00050 0.00000 -0.04740 -0.04740 -0.87714 D12 1.16610 -0.00059 0.00000 -0.05102 -0.05110 1.11500 D13 1.52952 -0.00147 0.00000 -0.05569 -0.05527 1.47425 D14 -2.64701 -0.00156 0.00000 -0.05376 -0.05345 -2.70046 D15 -0.65117 -0.00165 0.00000 -0.05738 -0.05715 -0.70832 D16 1.13023 0.00058 0.00000 -0.00618 -0.00563 1.12460 D17 3.09652 0.00002 0.00000 -0.01210 -0.01163 3.08489 D18 -1.13590 0.00015 0.00000 -0.01645 -0.01586 -1.15177 D19 -3.07308 0.00044 0.00000 0.00486 0.00494 -3.06814 D20 -1.10679 -0.00011 0.00000 -0.00107 -0.00106 -1.10785 D21 0.94397 0.00001 0.00000 -0.00542 -0.00529 0.93867 D22 -1.03879 0.00056 0.00000 0.01594 0.01554 -1.02325 D23 0.92750 0.00000 0.00000 0.01001 0.00954 0.93704 D24 2.97826 0.00012 0.00000 0.00567 0.00530 2.98356 D25 3.01767 -0.00033 0.00000 -0.00323 -0.00317 3.01450 D26 -0.01856 -0.00032 0.00000 0.01733 0.01729 -0.00127 D27 -0.44435 0.00152 0.00000 0.00067 0.00073 -0.44362 D28 2.80260 0.00153 0.00000 0.02124 0.02119 2.82380 D29 1.09203 0.00178 0.00000 0.03865 0.03874 1.13078 D30 -1.94420 0.00179 0.00000 0.05922 0.05921 -1.88499 D31 2.77305 -0.00102 0.00000 -0.00114 -0.00113 2.77193 D32 -1.53048 -0.00101 0.00000 0.00099 0.00098 -1.52950 D33 0.56096 -0.00122 0.00000 0.00338 0.00327 0.56423 D34 -0.68070 0.00077 0.00000 0.00246 0.00246 -0.67825 D35 1.29895 0.00078 0.00000 0.00458 0.00457 1.30352 D36 -2.89279 0.00057 0.00000 0.00698 0.00685 -2.88594 D37 1.32465 -0.00060 0.00000 -0.03098 -0.03102 1.29363 D38 -2.97888 -0.00059 0.00000 -0.02885 -0.02891 -3.00779 D39 -0.88744 -0.00080 0.00000 -0.02645 -0.02662 -0.91406 D40 -2.92436 -0.00027 0.00000 0.00387 0.00419 -2.92016 D41 -0.97559 -0.00001 0.00000 0.00318 0.00327 -0.97232 D42 1.21051 0.00027 0.00000 0.01629 0.01628 1.22678 D43 1.27644 -0.00006 0.00000 0.00354 0.00368 1.28012 D44 -3.05798 0.00021 0.00000 0.00285 0.00276 -3.05522 D45 -0.87187 0.00049 0.00000 0.01595 0.01576 -0.85612 D46 -0.81988 -0.00019 0.00000 0.00214 0.00257 -0.81731 D47 1.12889 0.00008 0.00000 0.00145 0.00165 1.13054 D48 -2.96819 0.00036 0.00000 0.01456 0.01465 -2.95354 D49 -0.18843 0.00000 0.00000 0.00169 0.00157 -0.18686 D50 -3.07135 0.00011 0.00000 0.02425 0.02404 -3.04731 D51 2.84832 -0.00002 0.00000 -0.01867 -0.01867 2.82965 D52 -0.03460 0.00010 0.00000 0.00389 0.00380 -0.03079 D53 -0.79883 0.00114 0.00000 0.05006 0.05013 -0.74870 D54 -2.79020 0.00103 0.00000 0.04530 0.04551 -2.74469 D55 1.43356 0.00137 0.00000 0.04383 0.04416 1.47773 D56 -0.09669 -0.00042 0.00000 -0.00924 -0.00912 -0.10581 D57 -2.17235 -0.00023 0.00000 -0.01072 -0.01070 -2.18305 D58 2.09125 -0.00005 0.00000 -0.00855 -0.00843 2.08282 D59 -2.31162 -0.00036 0.00000 -0.00379 -0.00356 -2.31518 D60 1.89591 -0.00018 0.00000 -0.00528 -0.00515 1.89076 D61 -0.12367 0.00000 0.00000 -0.00310 -0.00288 -0.12655 D62 1.96029 -0.00028 0.00000 -0.00486 -0.00475 1.95554 D63 -0.11536 -0.00010 0.00000 -0.00635 -0.00633 -0.12170 D64 -2.13494 0.00008 0.00000 -0.00417 -0.00407 -2.13901 D65 -1.58793 0.00006 0.00000 0.00244 0.00214 -1.58579 D66 1.78978 0.00028 0.00000 0.01063 0.01032 1.80010 D67 0.00318 0.00059 0.00000 -0.00571 -0.00571 -0.00253 D68 -2.70249 -0.00161 0.00000 -0.02947 -0.02956 -2.73205 D69 -1.34390 -0.00057 0.00000 -0.00043 -0.00063 -1.34453 D70 -3.13050 -0.00026 0.00000 -0.01677 -0.01666 3.13603 D71 0.44702 -0.00246 0.00000 -0.04053 -0.04051 0.40651 D72 0.08151 -0.00051 0.00000 0.01028 0.01021 0.09172 D73 -3.06677 0.00021 0.00000 0.01956 0.01948 -3.04728 D74 -0.08519 -0.00039 0.00000 -0.00487 -0.00469 -0.08988 D75 -2.00534 0.00056 0.00000 0.01802 0.01814 -1.98720 D76 1.94549 -0.00062 0.00000 -0.02212 -0.02218 1.92331 D77 1.84286 -0.00139 0.00000 -0.02408 -0.02402 1.81884 D78 -0.07729 -0.00044 0.00000 -0.00119 -0.00118 -0.07847 D79 -2.40965 -0.00162 0.00000 -0.04133 -0.04150 -2.45115 D80 -1.75623 0.00081 0.00000 -0.00318 -0.00307 -1.75930 D81 2.60680 0.00176 0.00000 0.01971 0.01976 2.62657 D82 0.27445 0.00059 0.00000 -0.02042 -0.02056 0.25389 D83 -1.50824 0.00200 0.00000 0.05740 0.05752 -1.45072 D84 2.14240 -0.00057 0.00000 0.03469 0.03447 2.17686 D85 -1.94278 -0.00016 0.00000 0.01719 0.01721 -1.92557 D86 1.16021 0.00005 0.00000 0.01679 0.01684 1.17705 D87 0.12988 0.00007 0.00000 0.00753 0.00746 0.13734 D88 -3.05031 0.00028 0.00000 0.00712 0.00709 -3.04322 D89 2.52578 0.00117 0.00000 0.05263 0.05261 2.57840 D90 -0.65441 0.00139 0.00000 0.05222 0.05224 -0.60217 D91 -0.12946 0.00023 0.00000 -0.01072 -0.01065 -0.14011 D92 3.04850 0.00002 0.00000 -0.01062 -0.01059 3.03792 Item Value Threshold Converged? Maximum Force 0.003684 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.190929 0.001800 NO RMS Displacement 0.040455 0.001200 NO Predicted change in Energy=-3.122060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132816 -1.340999 0.042749 2 6 0 -1.544334 1.404917 0.211231 3 6 0 -2.265639 0.670018 -0.696115 4 6 0 -2.146364 -0.735694 -0.709777 5 1 0 -1.061210 -2.425917 0.015213 6 1 0 -1.542441 2.490330 0.147094 7 1 0 -2.835040 1.169424 -1.476680 8 1 0 -2.652636 -1.301519 -1.488631 9 6 0 -1.094646 0.792373 1.510831 10 1 0 -0.249441 1.340072 1.941400 11 1 0 -1.920456 0.945078 2.222356 12 6 0 -0.785347 -0.728021 1.399526 13 1 0 -1.373953 -1.276046 2.144060 14 1 0 0.259488 -0.918754 1.654930 15 6 0 1.924265 0.675833 -0.451085 16 6 0 0.759033 0.375865 -1.270101 17 6 0 0.457473 -0.983570 -1.133900 18 6 0 1.552561 -1.564597 -0.276713 19 8 0 2.329171 -0.536054 0.195453 20 1 0 0.501617 0.996715 -2.118637 21 1 0 0.134994 -1.605067 -1.961571 22 8 0 2.538819 1.691152 -0.258329 23 8 0 1.741021 -2.716125 0.015549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781688 0.000000 3 C 2.423509 1.372456 0.000000 4 C 1.399990 2.406847 1.410829 0.000000 5 H 1.087628 3.866151 3.397271 2.135422 0.000000 6 H 3.854577 1.087308 2.132500 3.392076 4.941504 7 H 3.392411 2.137854 1.087614 2.166076 4.277697 8 H 2.157901 3.382700 2.159816 1.087696 2.461392 9 C 2.589979 1.505454 2.501361 2.893475 3.548997 10 H 3.401965 2.162045 3.386815 3.864694 4.307185 11 H 3.255335 2.097033 2.951658 3.387245 4.119878 12 C 1.528829 2.556860 2.921898 2.510296 2.208003 13 H 2.116098 3.309445 3.556524 3.005493 2.439673 14 H 2.171618 3.276811 3.798405 3.378384 2.589297 15 C 3.695568 3.605746 4.197067 4.316173 4.330283 16 C 2.872331 2.925541 3.092674 3.160832 3.579846 17 C 2.010293 3.394331 3.215797 2.649772 2.388980 18 C 2.713540 4.318201 4.443878 3.815321 2.767470 19 O 3.557613 4.332628 4.833403 4.570527 3.885712 20 H 3.578808 3.127431 3.128579 3.463803 4.325524 21 H 2.386289 4.074460 3.541248 2.743610 2.452014 22 O 4.771319 4.120019 4.931246 5.295689 5.475883 23 O 3.186008 5.273978 5.293936 4.422666 2.817218 6 7 8 9 10 6 H 0.000000 7 H 2.460132 0.000000 8 H 4.276243 2.477695 0.000000 9 C 2.223366 3.477982 3.975989 0.000000 10 H 2.492886 4.289256 4.951612 1.095325 0.000000 11 H 2.614845 3.817023 4.399399 1.100704 1.739899 12 C 3.535471 4.009252 3.486706 1.555522 2.204048 13 H 4.266363 4.607044 3.851249 2.181135 2.854763 14 H 4.140335 4.872738 4.302203 2.186870 2.333103 15 C 3.958317 4.893513 5.092588 3.602294 3.300030 16 C 3.431645 3.686431 3.807999 3.367965 3.501493 17 C 4.208157 3.948864 3.146379 3.543678 3.918739 18 C 5.118699 5.307149 4.384248 3.969676 4.074842 19 O 4.914338 5.689795 5.314177 3.900957 3.635577 20 H 3.397440 3.402237 3.953239 3.970246 4.143173 21 H 4.902300 4.093168 2.843712 4.395146 4.904572 22 O 4.178485 5.534884 6.117265 4.140024 3.568817 23 O 6.156753 6.185836 4.854677 4.752519 4.911576 11 12 13 14 15 11 H 0.000000 12 C 2.182838 0.000000 13 H 2.288709 1.095957 0.000000 14 H 2.923696 1.092378 1.742135 0.000000 15 C 4.690593 3.568972 4.628483 3.122418 0.000000 16 C 4.438572 3.275756 4.351429 3.237498 1.455518 17 C 4.542982 2.833400 3.766257 2.796601 2.317614 18 C 4.960410 2.995906 3.808922 2.412550 2.277739 19 O 4.935729 3.344678 4.249446 2.561274 1.432002 20 H 4.971250 4.124132 5.182065 4.238804 2.215316 21 H 5.313508 3.593496 4.386501 3.683152 3.268878 22 O 5.157088 4.432940 5.466765 3.958222 1.202374 23 O 5.628572 3.500070 4.038249 2.848342 3.428805 16 17 18 19 20 16 C 0.000000 17 C 1.399125 0.000000 18 C 2.319891 1.507176 0.000000 19 O 2.333404 2.338954 1.372576 0.000000 20 H 1.082466 2.212054 3.325280 3.323304 0.000000 21 H 2.188983 1.084108 2.202244 3.257293 2.632177 22 O 2.433372 3.500395 3.401903 2.282612 2.844852 23 O 3.489641 2.443456 1.202893 2.265171 4.458257 21 22 23 21 H 0.000000 22 O 4.420913 0.000000 23 O 2.778988 4.487269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060865 -1.354058 0.018505 2 6 0 -2.035001 1.249473 0.120850 3 6 0 -2.508503 0.390239 -0.838915 4 6 0 -2.105377 -0.961718 -0.827093 5 1 0 -0.768167 -2.401517 0.008894 6 1 0 -2.247993 2.313060 0.045647 7 1 0 -3.095917 0.769409 -1.672030 8 1 0 -2.414954 -1.612679 -1.641645 9 6 0 -1.587403 0.731221 1.461544 10 1 0 -0.912731 1.436007 1.959370 11 1 0 -2.486841 0.707393 2.095574 12 6 0 -0.967014 -0.693639 1.394134 13 1 0 -1.495710 -1.355568 2.089442 14 1 0 0.067898 -0.669914 1.742966 15 6 0 1.554187 1.245900 -0.224290 16 6 0 0.551599 0.721571 -1.139948 17 6 0 0.521661 -0.671783 -1.016576 18 6 0 1.631460 -1.024576 -0.059778 19 8 0 2.137856 0.136733 0.468321 20 1 0 0.249763 1.283594 -2.014452 21 1 0 0.406946 -1.339511 -1.862903 22 8 0 1.930047 2.363452 0.011316 23 8 0 2.023252 -2.115941 0.260181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015094 0.7689994 0.6147667 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.3460461869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000862 -0.003687 0.003333 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.670965322 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008673471 -0.000859991 0.005838082 2 6 -0.002500056 -0.000037075 0.000827705 3 6 0.000995161 0.001140141 0.000501776 4 6 0.001091306 -0.002323240 -0.001474669 5 1 0.000915671 -0.000560119 -0.000289863 6 1 0.001779115 0.000151640 -0.001138689 7 1 0.000832980 -0.000070367 -0.000589227 8 1 -0.000036451 -0.000395272 0.000106999 9 6 0.002002696 -0.000935422 -0.000948059 10 1 0.000970496 -0.000215124 -0.002467828 11 1 -0.000255055 0.000431272 -0.000309296 12 6 0.001642514 0.000342432 -0.000154356 13 1 -0.000243415 0.000355381 0.000011490 14 1 -0.000399466 -0.000671995 0.000653289 15 6 -0.002149693 0.002328263 0.004242424 16 6 0.003954923 -0.003020787 -0.004137766 17 6 0.005823113 0.000773495 -0.006112571 18 6 -0.001368674 -0.000062799 0.001777383 19 8 -0.000013434 0.000717055 -0.000367570 20 1 -0.003422145 0.003138252 0.005019711 21 1 -0.002183899 0.000203974 0.000656779 22 8 0.000616277 -0.000245185 -0.000992804 23 8 0.000621507 -0.000184528 -0.000652943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008673471 RMS 0.002265871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756999 RMS 0.000785171 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02972 0.00044 0.00065 0.00193 0.00650 Eigenvalues --- 0.00926 0.01029 0.01266 0.01417 0.01598 Eigenvalues --- 0.01989 0.02285 0.02572 0.02872 0.02991 Eigenvalues --- 0.03182 0.03349 0.03605 0.03771 0.03942 Eigenvalues --- 0.04098 0.04176 0.04560 0.04700 0.05005 Eigenvalues --- 0.05087 0.05587 0.06326 0.06730 0.07132 Eigenvalues --- 0.07706 0.08869 0.09830 0.10424 0.10919 Eigenvalues --- 0.13269 0.13843 0.14343 0.14855 0.17919 Eigenvalues --- 0.20361 0.20986 0.21585 0.22152 0.22626 Eigenvalues --- 0.23548 0.26009 0.29051 0.29571 0.29752 Eigenvalues --- 0.31604 0.32499 0.33401 0.33904 0.34107 Eigenvalues --- 0.34318 0.34335 0.34760 0.36145 0.36227 Eigenvalues --- 0.52887 0.93320 0.943531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D71 1 0.65484 0.43209 -0.13263 0.12961 -0.12914 D79 D27 D90 A51 D89 1 -0.12108 0.11368 0.11353 0.11283 0.11210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04348 -0.07456 0.00592 -0.02972 2 R2 0.00195 -0.01112 -0.00337 0.00044 3 R3 0.02436 -0.02506 -0.00426 0.00065 4 R4 -0.29896 0.65484 -0.00293 0.00193 5 R5 0.05809 -0.05729 0.00102 0.00650 6 R6 0.00206 0.00101 -0.00078 0.00926 7 R7 0.01943 -0.00764 -0.00094 0.01029 8 R8 -0.64674 0.43209 0.00021 0.01266 9 R9 -0.03188 0.04918 -0.00025 0.01417 10 R10 -0.00041 -0.00026 -0.00040 0.01598 11 R11 -0.00044 0.00102 0.00112 0.01989 12 R12 0.01763 -0.01056 0.00064 0.02285 13 R13 -0.00271 0.00077 0.00042 0.02572 14 R14 0.00203 0.00444 -0.00147 0.02872 15 R15 -0.07655 0.00053 -0.00124 0.02991 16 R16 -0.00076 0.00299 -0.00099 0.03182 17 R17 0.00100 -0.00319 0.00079 0.03349 18 R18 0.02416 -0.00530 -0.00104 0.03605 19 R19 -0.01603 -0.01662 -0.00033 0.03771 20 R20 -0.00165 0.00154 -0.00074 0.03942 21 R21 0.06161 -0.07623 -0.00014 0.04098 22 R22 0.01597 -0.00764 -0.00019 0.04176 23 R23 0.00694 -0.00999 0.00052 0.04560 24 R24 0.00407 -0.00571 0.00026 0.04700 25 R25 0.00526 0.00490 0.00143 0.05005 26 R26 -0.00183 0.00141 0.00021 0.05087 27 A1 -0.01902 0.03389 -0.00007 0.05587 28 A2 -0.00954 0.03648 -0.00061 0.06326 29 A3 -0.01609 -0.04401 -0.00029 0.06730 30 A4 -0.02478 0.03805 -0.00043 0.07132 31 A5 0.05297 -0.09212 -0.00143 0.07706 32 A6 0.05060 -0.04045 -0.00006 0.08869 33 A7 -0.01603 0.01017 0.00062 0.09830 34 A8 -0.00663 0.01559 0.00012 0.10424 35 A9 0.04945 -0.04186 -0.00014 0.10919 36 A10 -0.01720 0.00603 0.00147 0.13269 37 A11 -0.00127 -0.03061 -0.00149 0.13843 38 A12 0.07977 -0.02765 0.00133 0.14343 39 A13 -0.01903 0.01536 0.00035 0.14855 40 A14 0.00460 -0.00101 -0.00039 0.17919 41 A15 0.01684 -0.01596 0.00076 0.20361 42 A16 -0.02248 0.01180 -0.00006 0.20986 43 A17 0.01223 -0.00880 0.00055 0.21585 44 A18 0.02296 -0.01080 0.00051 0.22152 45 A19 0.00751 -0.01223 -0.00091 0.22626 46 A20 -0.00006 -0.00441 0.00008 0.23548 47 A21 -0.02211 0.01547 0.00044 0.26009 48 A22 0.00542 0.00408 0.00017 0.29051 49 A23 0.00047 0.00523 0.00055 0.29571 50 A24 0.01125 -0.00970 -0.00011 0.29752 51 A25 -0.04151 0.04999 0.00020 0.31604 52 A26 -0.01489 0.00478 0.00088 0.32499 53 A27 0.00882 -0.01080 0.00005 0.33401 54 A28 -0.00485 0.00783 0.00012 0.33904 55 A29 0.00094 -0.00676 0.00060 0.34107 56 A30 0.00775 0.00891 0.00019 0.34318 57 A31 0.00375 -0.00589 0.00022 0.34335 58 A32 0.00977 -0.00655 0.00032 0.34760 59 A33 -0.01272 0.00082 -0.00003 0.36145 60 A34 0.00294 0.00566 0.00022 0.36227 61 A35 -0.01441 -0.05123 0.00183 0.52887 62 A36 0.05047 0.04418 -0.00015 0.93320 63 A37 0.09026 -0.09842 0.00019 0.94353 64 A38 -0.01553 0.02074 0.000001000.00000 65 A39 -0.02006 0.00575 0.000001000.00000 66 A40 -0.02366 0.02290 0.000001000.00000 67 A41 -0.01344 -0.08603 0.000001000.00000 68 A42 0.01139 0.01367 0.000001000.00000 69 A43 0.08865 -0.02651 0.000001000.00000 70 A44 -0.00862 -0.00340 0.000001000.00000 71 A45 -0.05716 0.04503 0.000001000.00000 72 A46 0.00042 0.03843 0.000001000.00000 73 A47 0.00862 0.00385 0.000001000.00000 74 A48 -0.00084 0.00613 0.000001000.00000 75 A49 -0.00760 -0.00992 0.000001000.00000 76 A50 0.00896 -0.01539 0.000001000.00000 77 A51 -0.11946 0.11283 0.000001000.00000 78 D1 -0.00219 0.08525 0.000001000.00000 79 D2 0.05187 0.05264 0.000001000.00000 80 D3 0.09116 -0.10002 0.000001000.00000 81 D4 0.14523 -0.13263 0.000001000.00000 82 D5 0.04460 -0.03777 0.000001000.00000 83 D6 0.09867 -0.07038 0.000001000.00000 84 D7 -0.12817 0.10849 0.000001000.00000 85 D8 -0.12989 0.09538 0.000001000.00000 86 D9 -0.12304 0.08639 0.000001000.00000 87 D10 -0.03995 -0.06868 0.000001000.00000 88 D11 -0.04167 -0.08179 0.000001000.00000 89 D12 -0.03482 -0.09079 0.000001000.00000 90 D13 -0.11871 0.04501 0.000001000.00000 91 D14 -0.12044 0.03191 0.000001000.00000 92 D15 -0.11359 0.02291 0.000001000.00000 93 D16 -0.01040 0.01103 0.000001000.00000 94 D17 -0.01910 -0.01723 0.000001000.00000 95 D18 0.00638 0.01883 0.000001000.00000 96 D19 -0.01939 0.01070 0.000001000.00000 97 D20 -0.02809 -0.01756 0.000001000.00000 98 D21 -0.00262 0.01850 0.000001000.00000 99 D22 -0.01280 0.00657 0.000001000.00000 100 D23 -0.02150 -0.02170 0.000001000.00000 101 D24 0.00398 0.01436 0.000001000.00000 102 D25 0.01917 -0.00336 0.000001000.00000 103 D26 -0.00402 0.01257 0.000001000.00000 104 D27 -0.12935 0.11368 0.000001000.00000 105 D28 -0.15254 0.12961 0.000001000.00000 106 D29 -0.00622 0.05493 0.000001000.00000 107 D30 -0.02941 0.07086 0.000001000.00000 108 D31 0.07093 -0.08476 0.000001000.00000 109 D32 0.08094 -0.08835 0.000001000.00000 110 D33 0.08194 -0.09424 0.000001000.00000 111 D34 -0.07372 0.03002 0.000001000.00000 112 D35 -0.06370 0.02643 0.000001000.00000 113 D36 -0.06271 0.02053 0.000001000.00000 114 D37 -0.03358 -0.01986 0.000001000.00000 115 D38 -0.02356 -0.02345 0.000001000.00000 116 D39 -0.02256 -0.02934 0.000001000.00000 117 D40 -0.01358 -0.01740 0.000001000.00000 118 D41 -0.01583 0.00782 0.000001000.00000 119 D42 -0.02043 0.01979 0.000001000.00000 120 D43 -0.01265 -0.01258 0.000001000.00000 121 D44 -0.01490 0.01264 0.000001000.00000 122 D45 -0.01950 0.02461 0.000001000.00000 123 D46 -0.02748 0.00070 0.000001000.00000 124 D47 -0.02973 0.02592 0.000001000.00000 125 D48 -0.03434 0.03789 0.000001000.00000 126 D49 0.04131 -0.01083 0.000001000.00000 127 D50 -0.01067 0.02126 0.000001000.00000 128 D51 0.06350 -0.02559 0.000001000.00000 129 D52 0.01152 0.00649 0.000001000.00000 130 D53 0.10095 -0.02742 0.000001000.00000 131 D54 0.09450 -0.01878 0.000001000.00000 132 D55 0.07774 -0.01230 0.000001000.00000 133 D56 0.04449 -0.02169 0.000001000.00000 134 D57 0.04230 -0.00622 0.000001000.00000 135 D58 0.03284 -0.00028 0.000001000.00000 136 D59 0.05173 -0.02190 0.000001000.00000 137 D60 0.04954 -0.00644 0.000001000.00000 138 D61 0.04008 -0.00050 0.000001000.00000 139 D62 0.03815 -0.02406 0.000001000.00000 140 D63 0.03596 -0.00860 0.000001000.00000 141 D64 0.02650 -0.00266 0.000001000.00000 142 D65 0.01487 -0.03627 0.000001000.00000 143 D66 0.04491 0.05023 0.000001000.00000 144 D67 0.00018 0.01424 0.000001000.00000 145 D68 0.13856 -0.10244 0.000001000.00000 146 D69 0.04347 0.02353 0.000001000.00000 147 D70 -0.00126 -0.01246 0.000001000.00000 148 D71 0.13712 -0.12914 0.000001000.00000 149 D72 -0.01280 -0.00868 0.000001000.00000 150 D73 -0.01154 0.01409 0.000001000.00000 151 D74 0.01365 -0.00607 0.000001000.00000 152 D75 0.01104 0.01823 0.000001000.00000 153 D76 0.08292 -0.08835 0.000001000.00000 154 D77 0.01430 -0.03880 0.000001000.00000 155 D78 0.01169 -0.01450 0.000001000.00000 156 D79 0.08358 -0.12108 0.000001000.00000 157 D80 -0.13110 0.07970 0.000001000.00000 158 D81 -0.13371 0.10400 0.000001000.00000 159 D82 -0.06183 -0.00258 0.000001000.00000 160 D83 0.00153 0.09177 0.000001000.00000 161 D84 0.16257 -0.04426 0.000001000.00000 162 D85 -0.00674 0.09974 0.000001000.00000 163 D86 -0.00165 0.10117 0.000001000.00000 164 D87 -0.01978 0.00982 0.000001000.00000 165 D88 -0.01469 0.01125 0.000001000.00000 166 D89 -0.11407 0.11210 0.000001000.00000 167 D90 -0.10898 0.11353 0.000001000.00000 168 D91 0.01846 -0.00003 0.000001000.00000 169 D92 0.01355 -0.00178 0.000001000.00000 RFO step: Lambda0=1.135913100D-03 Lambda=-6.09583634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03566239 RMS(Int)= 0.00309457 Iteration 2 RMS(Cart)= 0.00447359 RMS(Int)= 0.00015870 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00015863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64560 -0.00107 0.00000 -0.00111 -0.00096 2.64464 R2 2.05532 0.00063 0.00000 0.00073 0.00073 2.05604 R3 2.88907 0.00009 0.00000 -0.00315 -0.00325 2.88582 R4 3.79890 0.00576 0.00000 0.03519 0.03531 3.83422 R5 2.59357 0.00007 0.00000 0.00899 0.00899 2.60256 R6 2.05471 0.00022 0.00000 -0.00015 -0.00015 2.05456 R7 2.84490 0.00035 0.00000 0.00119 0.00105 2.84595 R8 5.52847 -0.00192 0.00000 -0.24625 -0.24663 5.28184 R9 2.66608 0.00180 0.00000 -0.00456 -0.00443 2.66165 R10 2.05529 -0.00005 0.00000 0.00008 0.00008 2.05538 R11 2.05545 0.00015 0.00000 -0.00006 -0.00006 2.05539 R12 2.06986 0.00024 0.00000 -0.00033 -0.00057 2.06929 R13 2.08003 0.00005 0.00000 -0.00052 -0.00052 2.07950 R14 2.93951 0.00002 0.00000 -0.00104 -0.00088 2.93863 R15 7.82946 -0.00259 0.00000 -0.14649 -0.14614 7.68333 R16 2.07106 -0.00004 0.00000 0.00036 0.00036 2.07142 R17 2.06430 -0.00011 0.00000 -0.00002 -0.00002 2.06427 R18 2.75053 0.00050 0.00000 0.00605 0.00600 2.75653 R19 2.70609 -0.00038 0.00000 -0.00952 -0.00957 2.69652 R20 2.27216 -0.00005 0.00000 -0.00036 -0.00036 2.27180 R21 2.64396 0.00069 0.00000 0.00580 0.00561 2.64957 R22 2.04556 0.00019 0.00000 -0.00091 -0.00122 2.04435 R23 2.84815 0.00024 0.00000 -0.00564 -0.00557 2.84258 R24 2.04867 0.00003 0.00000 -0.00115 -0.00115 2.04752 R25 2.59379 0.00074 0.00000 0.00589 0.00591 2.59970 R26 2.27314 0.00011 0.00000 -0.00064 -0.00064 2.27250 A1 2.05482 -0.00026 0.00000 0.00568 0.00571 2.06052 A2 2.05807 0.00129 0.00000 0.00548 0.00498 2.06305 A3 1.75302 -0.00131 0.00000 -0.02062 -0.02034 1.73268 A4 1.99046 -0.00026 0.00000 0.00145 0.00162 1.99208 A5 1.68148 0.00078 0.00000 0.01702 0.01691 1.69838 A6 1.84249 -0.00072 0.00000 -0.01560 -0.01568 1.82680 A7 2.09030 0.00013 0.00000 -0.00082 -0.00055 2.08975 A8 2.10578 -0.00013 0.00000 -0.00341 -0.00404 2.10175 A9 1.46127 -0.00002 0.00000 0.02671 0.02695 1.48822 A10 2.04494 0.00033 0.00000 0.00003 0.00029 2.04522 A11 1.89642 -0.00147 0.00000 -0.03969 -0.03975 1.85667 A12 1.62964 0.00036 0.00000 0.02559 0.02547 1.65511 A13 2.08920 0.00033 0.00000 -0.00244 -0.00237 2.08682 A14 2.09872 -0.00018 0.00000 -0.00069 -0.00080 2.09792 A15 2.08843 -0.00017 0.00000 0.00088 0.00075 2.08918 A16 2.07922 -0.00073 0.00000 -0.00620 -0.00590 2.07331 A17 2.09088 0.00008 0.00000 0.00171 0.00155 2.09243 A18 2.07819 0.00067 0.00000 0.00314 0.00300 2.08119 A19 1.94592 -0.00023 0.00000 0.00030 -0.00006 1.94586 A20 1.85197 -0.00007 0.00000 0.00133 0.00132 1.85329 A21 1.97721 0.00046 0.00000 -0.00376 -0.00339 1.97382 A22 1.82911 0.00013 0.00000 0.00223 0.00243 1.83154 A23 1.94275 0.00007 0.00000 -0.00003 -0.00005 1.94270 A24 1.90820 -0.00040 0.00000 0.00050 0.00030 1.90850 A25 1.27995 0.00026 0.00000 -0.00327 -0.00380 1.27614 A26 1.99347 -0.00042 0.00000 -0.00434 -0.00431 1.98916 A27 1.85494 -0.00004 0.00000 0.00187 0.00192 1.85687 A28 1.93357 0.00044 0.00000 -0.00062 -0.00068 1.93289 A29 1.91065 0.00012 0.00000 0.00113 0.00101 1.91166 A30 1.92209 0.00014 0.00000 0.00366 0.00376 1.92586 A31 1.84165 -0.00023 0.00000 -0.00157 -0.00157 1.84008 A32 1.88179 -0.00041 0.00000 0.00186 0.00176 1.88355 A33 2.30962 0.00008 0.00000 -0.00496 -0.00491 2.30471 A34 2.09177 0.00033 0.00000 0.00309 0.00314 2.09492 A35 1.84720 -0.00095 0.00000 -0.02120 -0.02107 1.82613 A36 1.69389 0.00040 0.00000 0.02814 0.02790 1.72179 A37 1.57874 -0.00104 0.00000 -0.00861 -0.00868 1.57006 A38 1.89443 0.00040 0.00000 -0.00434 -0.00411 1.89032 A39 2.10978 0.00002 0.00000 0.00182 0.00163 2.11142 A40 2.19239 0.00030 0.00000 0.00342 0.00342 2.19581 A41 1.98257 -0.00038 0.00000 -0.01082 -0.01091 1.97167 A42 1.74502 -0.00014 0.00000 -0.00594 -0.00577 1.73925 A43 1.68064 -0.00032 0.00000 -0.00387 -0.00390 1.67674 A44 1.84765 -0.00034 0.00000 0.00196 0.00178 1.84944 A45 2.14935 0.00036 0.00000 0.00529 0.00531 2.15465 A46 2.01455 0.00067 0.00000 0.00870 0.00861 2.02316 A47 1.89428 -0.00015 0.00000 -0.00087 -0.00079 1.89349 A48 2.24090 0.00020 0.00000 0.00443 0.00439 2.24529 A49 2.14734 -0.00005 0.00000 -0.00352 -0.00356 2.14378 A50 1.89533 0.00053 0.00000 0.00152 0.00149 1.89682 A51 0.82641 0.00064 0.00000 -0.01165 -0.01187 0.81453 D1 -3.14088 0.00029 0.00000 0.02849 0.02846 -3.11242 D2 -0.28251 0.00050 0.00000 0.02360 0.02362 -0.25889 D3 0.64497 -0.00081 0.00000 0.00802 0.00794 0.65291 D4 -2.77984 -0.00060 0.00000 0.00313 0.00310 -2.77674 D5 -1.34441 0.00036 0.00000 0.03819 0.03810 -1.30631 D6 1.51396 0.00057 0.00000 0.03331 0.03326 1.54723 D7 -0.46537 0.00055 0.00000 -0.01732 -0.01725 -0.48261 D8 1.64311 0.00041 0.00000 -0.01724 -0.01727 1.62585 D9 -2.64793 0.00033 0.00000 -0.01836 -0.01839 -2.66633 D10 -2.98561 -0.00049 0.00000 -0.03851 -0.03839 -3.02400 D11 -0.87714 -0.00062 0.00000 -0.03843 -0.03841 -0.91554 D12 1.11500 -0.00070 0.00000 -0.03956 -0.03954 1.07547 D13 1.47425 -0.00091 0.00000 -0.05064 -0.05036 1.42389 D14 -2.70046 -0.00105 0.00000 -0.05056 -0.05038 -2.75084 D15 -0.70832 -0.00113 0.00000 -0.05168 -0.05151 -0.75983 D16 1.12460 0.00063 0.00000 -0.01071 -0.01046 1.11414 D17 3.08489 0.00002 0.00000 -0.01568 -0.01545 3.06944 D18 -1.15177 0.00061 0.00000 -0.00891 -0.00873 -1.16050 D19 -3.06814 0.00027 0.00000 -0.00489 -0.00480 -3.07294 D20 -1.10785 -0.00034 0.00000 -0.00986 -0.00979 -1.11765 D21 0.93867 0.00024 0.00000 -0.00310 -0.00307 0.93560 D22 -1.02325 0.00008 0.00000 -0.00122 -0.00118 -1.02443 D23 0.93704 -0.00053 0.00000 -0.00619 -0.00617 0.93087 D24 2.98356 0.00006 0.00000 0.00057 0.00055 2.98411 D25 3.01450 -0.00039 0.00000 -0.01340 -0.01339 3.00111 D26 -0.00127 -0.00030 0.00000 0.00707 0.00706 0.00580 D27 -0.44362 0.00088 0.00000 -0.02870 -0.02860 -0.47222 D28 2.82380 0.00098 0.00000 -0.00823 -0.00815 2.81565 D29 1.13078 0.00130 0.00000 0.01736 0.01721 1.14799 D30 -1.88499 0.00140 0.00000 0.03782 0.03767 -1.84732 D31 2.77193 -0.00052 0.00000 0.01544 0.01528 2.78721 D32 -1.52950 -0.00052 0.00000 0.01895 0.01885 -1.51065 D33 0.56423 -0.00079 0.00000 0.01826 0.01812 0.58236 D34 -0.67825 0.00069 0.00000 0.00039 0.00033 -0.67792 D35 1.30352 0.00069 0.00000 0.00390 0.00389 1.30741 D36 -2.88594 0.00042 0.00000 0.00321 0.00317 -2.88277 D37 1.29363 -0.00071 0.00000 -0.03069 -0.03084 1.26279 D38 -3.00779 -0.00071 0.00000 -0.02717 -0.02727 -3.03506 D39 -0.91406 -0.00098 0.00000 -0.02786 -0.02800 -0.94205 D40 -2.92016 -0.00020 0.00000 0.00102 0.00090 -2.91927 D41 -0.97232 0.00014 0.00000 0.00115 0.00080 -0.97152 D42 1.22678 0.00032 0.00000 0.00605 0.00570 1.23249 D43 1.28012 -0.00024 0.00000 -0.00428 -0.00414 1.27598 D44 -3.05522 0.00010 0.00000 -0.00416 -0.00423 -3.05945 D45 -0.85612 0.00028 0.00000 0.00074 0.00067 -0.85545 D46 -0.81731 -0.00036 0.00000 -0.00469 -0.00422 -0.82152 D47 1.13054 -0.00002 0.00000 -0.00457 -0.00431 1.12623 D48 -2.95354 0.00016 0.00000 0.00033 0.00059 -2.95295 D49 -0.18686 0.00030 0.00000 0.01698 0.01698 -0.16989 D50 -3.04731 0.00018 0.00000 0.02205 0.02201 -3.02530 D51 2.82965 0.00020 0.00000 -0.00347 -0.00348 2.82617 D52 -0.03079 0.00009 0.00000 0.00160 0.00155 -0.02925 D53 -0.74870 0.00087 0.00000 0.04861 0.04867 -0.70004 D54 -2.74469 0.00099 0.00000 0.04568 0.04580 -2.69889 D55 1.47773 0.00136 0.00000 0.04380 0.04405 1.52178 D56 -0.10581 -0.00027 0.00000 0.00260 0.00254 -0.10327 D57 -2.18305 -0.00003 0.00000 0.00224 0.00219 -2.18086 D58 2.08282 0.00011 0.00000 0.00141 0.00136 2.08418 D59 -2.31518 -0.00038 0.00000 0.00524 0.00538 -2.30980 D60 1.89076 -0.00014 0.00000 0.00488 0.00503 1.89580 D61 -0.12655 0.00000 0.00000 0.00405 0.00420 -0.12235 D62 1.95554 -0.00033 0.00000 0.00224 0.00228 1.95782 D63 -0.12170 -0.00009 0.00000 0.00189 0.00193 -0.11977 D64 -2.13901 0.00004 0.00000 0.00105 0.00110 -2.13791 D65 -1.58579 -0.00044 0.00000 -0.00893 -0.00873 -1.59452 D66 1.80010 0.00076 0.00000 0.01700 0.01686 1.81696 D67 -0.00253 0.00056 0.00000 -0.00412 -0.00411 -0.00664 D68 -2.73205 -0.00114 0.00000 -0.00685 -0.00694 -2.73898 D69 -1.34453 0.00005 0.00000 0.01507 0.01498 -1.32955 D70 3.13603 -0.00015 0.00000 -0.00606 -0.00599 3.13004 D71 0.40651 -0.00185 0.00000 -0.00879 -0.00882 0.39769 D72 0.09172 -0.00056 0.00000 0.00253 0.00250 0.09422 D73 -3.04728 0.00005 0.00000 0.00420 0.00413 -3.04315 D74 -0.08988 -0.00009 0.00000 0.00566 0.00575 -0.08413 D75 -1.98720 0.00044 0.00000 0.01642 0.01640 -1.97080 D76 1.92331 -0.00063 0.00000 -0.00576 -0.00577 1.91755 D77 1.81884 -0.00086 0.00000 -0.00716 -0.00704 1.81181 D78 -0.07847 -0.00033 0.00000 0.00360 0.00361 -0.07486 D79 -2.45115 -0.00140 0.00000 -0.01858 -0.01856 -2.46971 D80 -1.75930 0.00085 0.00000 -0.00489 -0.00470 -1.76400 D81 2.62657 0.00138 0.00000 0.00587 0.00595 2.63251 D82 0.25389 0.00032 0.00000 -0.01631 -0.01622 0.23767 D83 -1.45072 0.00177 0.00000 0.04187 0.04212 -1.40860 D84 2.17686 -0.00024 0.00000 0.04064 0.04071 2.21758 D85 -1.92557 0.00054 0.00000 0.01140 0.01141 -1.91416 D86 1.17705 0.00071 0.00000 0.01255 0.01257 1.18962 D87 0.13734 -0.00006 0.00000 -0.00226 -0.00231 0.13503 D88 -3.04322 0.00011 0.00000 -0.00112 -0.00115 -3.04438 D89 2.57840 0.00079 0.00000 0.01649 0.01652 2.59492 D90 -0.60217 0.00096 0.00000 0.01764 0.01768 -0.58448 D91 -0.14011 0.00033 0.00000 -0.00041 -0.00037 -0.14047 D92 3.03792 0.00016 0.00000 -0.00169 -0.00166 3.03626 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.207739 0.001800 NO RMS Displacement 0.039424 0.001200 NO Predicted change in Energy=-1.910367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154177 -1.365225 0.053781 2 6 0 -1.473659 1.383334 0.178361 3 6 0 -2.236563 0.656728 -0.708622 4 6 0 -2.155695 -0.749428 -0.705370 5 1 0 -1.085228 -2.450689 0.025797 6 1 0 -1.432510 2.466423 0.092982 7 1 0 -2.791813 1.162775 -1.495143 8 1 0 -2.674677 -1.313289 -1.477211 9 6 0 -1.048948 0.780076 1.491285 10 1 0 -0.185838 1.305267 1.913525 11 1 0 -1.870987 0.971978 2.197234 12 6 0 -0.791559 -0.751049 1.404101 13 1 0 -1.402004 -1.268496 2.153200 14 1 0 0.244337 -0.977546 1.666555 15 6 0 1.870834 0.708537 -0.420394 16 6 0 0.714630 0.396156 -1.253097 17 6 0 0.443586 -0.974335 -1.134126 18 6 0 1.541049 -1.540072 -0.274930 19 8 0 2.292965 -0.497394 0.214971 20 1 0 0.447408 1.023690 -2.092817 21 1 0 0.124174 -1.594199 -1.963412 22 8 0 2.462983 1.734829 -0.217086 23 8 0 1.755812 -2.688659 0.009268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769867 0.000000 3 C 2.416839 1.377214 0.000000 4 C 1.399484 2.407245 1.408483 0.000000 5 H 1.088012 3.856668 3.394258 2.138877 0.000000 6 H 3.841944 1.087228 2.136367 3.391469 4.929819 7 H 3.387005 2.141679 1.087658 2.164465 4.275841 8 H 2.158368 3.384544 2.159546 1.087667 2.465575 9 C 2.584532 1.506011 2.503045 2.896474 3.547790 10 H 3.395270 2.162261 3.391421 3.867909 4.298794 11 H 3.251266 2.098316 2.945679 3.386652 4.128827 12 C 1.527111 2.554073 2.921211 2.512119 2.207881 13 H 2.116208 3.307163 3.548662 3.001484 2.454337 14 H 2.169603 3.277191 3.803575 3.382044 2.574875 15 C 3.698111 3.464028 4.117824 4.291831 4.349495 16 C 2.881463 2.795032 3.012291 3.138652 3.602719 17 C 2.028981 3.310143 3.166168 2.643989 2.421222 18 C 2.720821 4.223771 4.391398 3.804776 2.795889 19 O 3.558357 4.210218 4.764625 4.549850 3.906833 20 H 3.588854 2.996346 3.042098 3.441672 4.348426 21 H 2.399099 4.000745 3.494889 2.737537 2.480561 22 O 4.771536 3.972037 4.846612 5.267082 5.492482 23 O 3.197107 5.199923 5.257950 4.423936 2.851037 6 7 8 9 10 6 H 0.000000 7 H 2.463603 0.000000 8 H 4.277231 2.478898 0.000000 9 C 2.223991 3.478906 3.979590 0.000000 10 H 2.493361 4.293067 4.954619 1.095022 0.000000 11 H 2.617919 3.810245 4.401126 1.100427 1.741063 12 C 3.532984 4.008660 3.487722 1.555055 2.203372 13 H 4.265565 4.599245 3.847282 2.181611 2.856704 14 H 4.141119 4.878064 4.303095 2.189187 2.336082 15 C 3.777010 4.806422 5.085894 3.490668 3.167517 16 C 3.272331 3.597420 3.802609 3.284697 3.415380 17 C 4.106622 3.894274 3.155338 3.492620 3.857582 18 C 5.002940 5.250523 4.389677 3.900088 3.983394 19 O 4.762169 5.615658 5.310992 3.798591 3.504160 20 H 3.223862 3.296833 3.948146 3.891557 4.065841 21 H 4.810475 4.040193 2.854623 4.352967 4.851149 22 O 3.975707 5.438157 6.105284 4.020417 3.426410 23 O 6.061953 6.146355 4.871396 4.700550 4.831940 11 12 13 14 15 11 H 0.000000 12 C 2.182441 0.000000 13 H 2.289456 1.096149 0.000000 14 H 2.925211 1.092365 1.741239 0.000000 15 C 4.574123 3.542246 4.609068 3.137471 0.000000 16 C 4.349916 3.262726 4.342126 3.260766 1.458693 17 C 4.499260 2.831613 3.781433 2.807761 2.319161 18 C 4.905505 2.980396 3.825066 2.401512 2.277314 19 O 4.840137 3.315518 4.243127 2.556271 1.426938 20 H 4.876696 4.112563 5.167504 4.263691 2.218663 21 H 5.279859 3.590210 4.402475 3.683932 3.276327 22 O 5.019381 4.404530 5.438414 3.978376 1.202186 23 O 5.598315 3.491273 4.072481 2.821181 3.426190 16 17 18 19 20 16 C 0.000000 17 C 1.402092 0.000000 18 C 2.321369 1.504228 0.000000 19 O 2.333408 2.338320 1.375702 0.000000 20 H 1.081821 2.216124 3.327708 3.323502 0.000000 21 H 2.194242 1.083499 2.204867 3.263738 2.640941 22 O 2.433537 3.501214 3.402687 2.279999 2.843700 23 O 3.491948 2.442989 1.202557 2.265500 4.462311 21 22 23 21 H 0.000000 22 O 4.427427 0.000000 23 O 2.784160 4.485373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089281 -1.370442 0.042320 2 6 0 -1.928157 1.268380 0.113509 3 6 0 -2.471590 0.414487 -0.820443 4 6 0 -2.128355 -0.951320 -0.796261 5 1 0 -0.815630 -2.423419 0.031070 6 1 0 -2.084974 2.340168 0.020002 7 1 0 -3.050952 0.809918 -1.651692 8 1 0 -2.472220 -1.599898 -1.598833 9 6 0 -1.498168 0.750943 1.460890 10 1 0 -0.783603 1.427617 1.941079 11 1 0 -2.392620 0.782061 2.101146 12 6 0 -0.951744 -0.704038 1.409455 13 1 0 -1.508930 -1.329923 2.116106 14 1 0 0.085389 -0.732496 1.751223 15 6 0 1.519091 1.237359 -0.225616 16 6 0 0.508556 0.716058 -1.139316 17 6 0 0.491721 -0.681388 -1.026511 18 6 0 1.607775 -1.033660 -0.081508 19 8 0 2.111073 0.130068 0.452334 20 1 0 0.192437 1.285213 -2.003301 21 1 0 0.358158 -1.347191 -1.870807 22 8 0 1.890690 2.355993 0.010649 23 8 0 2.012469 -2.122351 0.230129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1983984 0.7921567 0.6273698 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.9650966306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000030 -0.005669 0.003919 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672833635 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005881421 -0.000842615 0.004938352 2 6 -0.002154702 -0.000894084 -0.001195061 3 6 0.000773976 0.001368594 0.001441562 4 6 -0.000224842 -0.000800169 -0.001301647 5 1 0.000994235 -0.000208910 -0.000563114 6 1 0.001592230 0.000035641 -0.001027869 7 1 0.000557177 -0.000081006 -0.000390186 8 1 -0.000075675 -0.000306210 0.000135184 9 6 0.001808544 -0.000858217 -0.000740620 10 1 0.001001704 -0.000063685 -0.002312987 11 1 -0.000217994 0.000383810 -0.000302585 12 6 0.001155905 -0.000066371 0.000161983 13 1 -0.000390915 0.000390648 -0.000062826 14 1 -0.000570829 -0.000699045 0.000733652 15 6 -0.002228691 0.002155842 0.002736081 16 6 0.002452702 -0.003943885 -0.001946223 17 6 0.005157530 0.001492677 -0.004599481 18 6 -0.000735479 0.000024320 0.000594547 19 8 -0.000026649 0.000348139 -0.000074043 20 1 -0.002570974 0.002561121 0.004263715 21 1 -0.001594682 0.000034918 0.000459500 22 8 0.000635233 0.000269055 -0.000497727 23 8 0.000543614 -0.000300567 -0.000450208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005881421 RMS 0.001794243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004911786 RMS 0.000657930 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02886 -0.00067 0.00059 0.00233 0.00652 Eigenvalues --- 0.00928 0.01031 0.01268 0.01418 0.01597 Eigenvalues --- 0.01990 0.02296 0.02575 0.02876 0.02999 Eigenvalues --- 0.03189 0.03357 0.03615 0.03774 0.03945 Eigenvalues --- 0.04099 0.04179 0.04560 0.04704 0.04998 Eigenvalues --- 0.05101 0.05607 0.06347 0.06748 0.07152 Eigenvalues --- 0.07725 0.08886 0.09853 0.10418 0.10871 Eigenvalues --- 0.13311 0.13866 0.14368 0.14864 0.17970 Eigenvalues --- 0.20393 0.20992 0.21641 0.22171 0.22632 Eigenvalues --- 0.23578 0.26027 0.29057 0.29573 0.29756 Eigenvalues --- 0.31611 0.32515 0.33401 0.33904 0.34107 Eigenvalues --- 0.34319 0.34335 0.34760 0.36145 0.36228 Eigenvalues --- 0.52936 0.93320 0.943561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D71 D28 1 0.66965 0.38302 -0.13611 -0.13230 0.13005 D79 D90 D89 A51 D27 1 -0.12739 0.12024 0.11808 0.10986 0.10938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04673 -0.07710 0.00504 -0.02886 2 R2 0.00194 -0.01119 -0.00488 -0.00067 3 R3 0.02422 -0.02456 -0.00100 0.00059 4 R4 -0.30968 0.66965 -0.00260 0.00233 5 R5 0.05953 -0.05364 0.00083 0.00652 6 R6 0.00223 0.00093 -0.00060 0.00928 7 R7 0.02070 -0.00878 -0.00068 0.01031 8 R8 -0.62686 0.38302 0.00020 0.01268 9 R9 -0.03298 0.04962 -0.00017 0.01418 10 R10 -0.00046 -0.00027 -0.00029 0.01597 11 R11 -0.00046 0.00104 0.00091 0.01990 12 R12 0.01728 -0.00959 0.00033 0.02296 13 R13 -0.00277 0.00059 0.00023 0.02575 14 R14 0.00216 0.00469 -0.00095 0.02876 15 R15 -0.06175 -0.03060 -0.00079 0.02999 16 R16 -0.00088 0.00313 -0.00054 0.03189 17 R17 0.00113 -0.00304 0.00078 0.03357 18 R18 0.02414 -0.00359 -0.00050 0.03615 19 R19 -0.01458 -0.01934 -0.00033 0.03774 20 R20 -0.00171 0.00133 -0.00034 0.03945 21 R21 0.06290 -0.07602 -0.00022 0.04099 22 R22 0.01571 -0.00768 0.00012 0.04179 23 R23 0.00833 -0.01178 0.00054 0.04560 24 R24 0.00456 -0.00622 0.00009 0.04704 25 R25 0.00571 0.00611 0.00103 0.04998 26 R26 -0.00186 0.00125 0.00022 0.05101 27 A1 -0.01957 0.03537 0.00070 0.05607 28 A2 -0.01316 0.03731 -0.00004 0.06347 29 A3 -0.00785 -0.04977 -0.00012 0.06748 30 A4 -0.02352 0.03754 -0.00021 0.07152 31 A5 0.05242 -0.09037 -0.00077 0.07725 32 A6 0.05061 -0.04489 0.00008 0.08886 33 A7 -0.01583 0.01015 0.00012 0.09853 34 A8 -0.01079 0.01628 0.00008 0.10418 35 A9 0.05105 -0.03795 -0.00006 0.10871 36 A10 -0.01714 0.00611 0.00044 0.13311 37 A11 0.00693 -0.03862 -0.00166 0.13866 38 A12 0.07610 -0.02176 0.00094 0.14368 39 A13 -0.01972 0.01557 0.00043 0.14864 40 A14 0.00530 -0.00169 -0.00025 0.17970 41 A15 0.01798 -0.01634 0.00032 0.20393 42 A16 -0.02133 0.01214 0.00023 0.20992 43 A17 0.01231 -0.00912 -0.00096 0.21641 44 A18 0.02344 -0.01149 -0.00036 0.22171 45 A19 0.00541 -0.01343 -0.00076 0.22632 46 A20 0.00087 -0.00336 -0.00033 0.23578 47 A21 -0.02079 0.01417 0.00047 0.26027 48 A22 0.00583 0.00439 0.00034 0.29057 49 A23 0.00035 0.00652 0.00039 0.29573 50 A24 0.01075 -0.00967 0.00007 0.29756 51 A25 -0.04174 0.05036 0.00013 0.31611 52 A26 -0.01559 0.00693 0.00050 0.32515 53 A27 0.00917 -0.01118 -0.00008 0.33401 54 A28 -0.00476 0.00629 0.00012 0.33904 55 A29 0.00135 -0.00796 0.00030 0.34107 56 A30 0.00723 0.00954 0.00002 0.34319 57 A31 0.00425 -0.00573 0.00018 0.34335 58 A32 0.00867 -0.00580 0.00022 0.34760 59 A33 -0.01202 -0.00073 0.00000 0.36145 60 A34 0.00334 0.00643 0.00022 0.36228 61 A35 -0.00711 -0.05722 0.00078 0.52936 62 A36 0.04776 0.05013 0.00013 0.93320 63 A37 0.09396 -0.09954 0.00063 0.94356 64 A38 -0.01406 0.01936 0.000001000.00000 65 A39 -0.02159 0.00381 0.000001000.00000 66 A40 -0.02705 0.02621 0.000001000.00000 67 A41 -0.01190 -0.08961 0.000001000.00000 68 A42 0.01790 0.00984 0.000001000.00000 69 A43 0.08880 -0.02721 0.000001000.00000 70 A44 -0.00961 -0.00252 0.000001000.00000 71 A45 -0.05797 0.04586 0.000001000.00000 72 A46 -0.00202 0.04025 0.000001000.00000 73 A47 0.00869 0.00383 0.000001000.00000 74 A48 -0.00137 0.00702 0.000001000.00000 75 A49 -0.00714 -0.01077 0.000001000.00000 76 A50 0.00980 -0.01546 0.000001000.00000 77 A51 -0.12067 0.10986 0.000001000.00000 78 D1 -0.00781 0.09458 0.000001000.00000 79 D2 0.05192 0.05985 0.000001000.00000 80 D3 0.09372 -0.10138 0.000001000.00000 81 D4 0.15346 -0.13611 0.000001000.00000 82 D5 0.04318 -0.03003 0.000001000.00000 83 D6 0.10292 -0.06476 0.000001000.00000 84 D7 -0.13008 0.10858 0.000001000.00000 85 D8 -0.13150 0.09507 0.000001000.00000 86 D9 -0.12383 0.08531 0.000001000.00000 87 D10 -0.03358 -0.07920 0.000001000.00000 88 D11 -0.03500 -0.09271 0.000001000.00000 89 D12 -0.02733 -0.10247 0.000001000.00000 90 D13 -0.11244 0.03528 0.000001000.00000 91 D14 -0.11386 0.02177 0.000001000.00000 92 D15 -0.10619 0.01201 0.000001000.00000 93 D16 -0.01110 0.00946 0.000001000.00000 94 D17 -0.01688 -0.02004 0.000001000.00000 95 D18 0.00676 0.01697 0.000001000.00000 96 D19 -0.01960 0.01045 0.000001000.00000 97 D20 -0.02539 -0.01906 0.000001000.00000 98 D21 -0.00174 0.01795 0.000001000.00000 99 D22 -0.01169 0.00545 0.000001000.00000 100 D23 -0.01748 -0.02405 0.000001000.00000 101 D24 0.00617 0.01295 0.000001000.00000 102 D25 0.02362 -0.00435 0.000001000.00000 103 D26 -0.00577 0.01632 0.000001000.00000 104 D27 -0.13098 0.10938 0.000001000.00000 105 D28 -0.16037 0.13005 0.000001000.00000 106 D29 -0.01226 0.06109 0.000001000.00000 107 D30 -0.04164 0.08176 0.000001000.00000 108 D31 0.07209 -0.08238 0.000001000.00000 109 D32 0.08212 -0.08566 0.000001000.00000 110 D33 0.08387 -0.09156 0.000001000.00000 111 D34 -0.07848 0.02921 0.000001000.00000 112 D35 -0.06846 0.02593 0.000001000.00000 113 D36 -0.06670 0.02003 0.000001000.00000 114 D37 -0.03100 -0.02655 0.000001000.00000 115 D38 -0.02097 -0.02983 0.000001000.00000 116 D39 -0.01922 -0.03573 0.000001000.00000 117 D40 -0.01597 -0.01433 0.000001000.00000 118 D41 -0.01659 0.00815 0.000001000.00000 119 D42 -0.02114 0.02164 0.000001000.00000 120 D43 -0.01479 -0.01111 0.000001000.00000 121 D44 -0.01541 0.01137 0.000001000.00000 122 D45 -0.01996 0.02486 0.000001000.00000 123 D46 -0.02781 0.00116 0.000001000.00000 124 D47 -0.02844 0.02364 0.000001000.00000 125 D48 -0.03298 0.03713 0.000001000.00000 126 D49 0.04073 -0.00779 0.000001000.00000 127 D50 -0.01681 0.02634 0.000001000.00000 128 D51 0.06892 -0.02713 0.000001000.00000 129 D52 0.01137 0.00700 0.000001000.00000 130 D53 0.09503 -0.01717 0.000001000.00000 131 D54 0.08822 -0.00931 0.000001000.00000 132 D55 0.07185 -0.00371 0.000001000.00000 133 D56 0.04381 -0.02239 0.000001000.00000 134 D57 0.04135 -0.00705 0.000001000.00000 135 D58 0.03129 -0.00093 0.000001000.00000 136 D59 0.05285 -0.02093 0.000001000.00000 137 D60 0.05039 -0.00559 0.000001000.00000 138 D61 0.04033 0.00052 0.000001000.00000 139 D62 0.03911 -0.02422 0.000001000.00000 140 D63 0.03665 -0.00888 0.000001000.00000 141 D64 0.02659 -0.00276 0.000001000.00000 142 D65 0.02204 -0.04197 0.000001000.00000 143 D66 0.04644 0.05092 0.000001000.00000 144 D67 0.00126 0.01173 0.000001000.00000 145 D68 0.14874 -0.10631 0.000001000.00000 146 D69 0.04551 0.02493 0.000001000.00000 147 D70 0.00033 -0.01426 0.000001000.00000 148 D71 0.14781 -0.13230 0.000001000.00000 149 D72 -0.01480 -0.00736 0.000001000.00000 150 D73 -0.01395 0.01496 0.000001000.00000 151 D74 0.01499 -0.00442 0.000001000.00000 152 D75 0.00443 0.02478 0.000001000.00000 153 D76 0.08589 -0.09049 0.000001000.00000 154 D77 0.02255 -0.04133 0.000001000.00000 155 D78 0.01199 -0.01212 0.000001000.00000 156 D79 0.09345 -0.12739 0.000001000.00000 157 D80 -0.13209 0.07717 0.000001000.00000 158 D81 -0.14265 0.10637 0.000001000.00000 159 D82 -0.06120 -0.00889 0.000001000.00000 160 D83 -0.00635 0.09956 0.000001000.00000 161 D84 0.16484 -0.03713 0.000001000.00000 162 D85 -0.01249 0.10317 0.000001000.00000 163 D86 -0.00729 0.10534 0.000001000.00000 164 D87 -0.02143 0.00830 0.000001000.00000 165 D88 -0.01623 0.01047 0.000001000.00000 166 D89 -0.12313 0.11808 0.000001000.00000 167 D90 -0.11793 0.12024 0.000001000.00000 168 D91 0.02067 0.00001 0.000001000.00000 169 D92 0.01572 -0.00245 0.000001000.00000 RFO step: Lambda0=8.560740192D-04 Lambda=-5.86920367D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03752439 RMS(Int)= 0.00242265 Iteration 2 RMS(Cart)= 0.00354850 RMS(Int)= 0.00015246 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00015243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 0.00022 0.00000 0.00788 0.00791 2.65255 R2 2.05604 0.00029 0.00000 0.00022 0.00022 2.05626 R3 2.88582 0.00000 0.00000 -0.00253 -0.00269 2.88313 R4 3.83422 0.00491 0.00000 0.02630 0.02634 3.86056 R5 2.60256 -0.00115 0.00000 0.00001 0.00013 2.60269 R6 2.05456 0.00018 0.00000 -0.00014 -0.00014 2.05443 R7 2.84595 0.00058 0.00000 0.00492 0.00468 2.85063 R8 5.28184 -0.00185 0.00000 -0.23586 -0.23607 5.04578 R9 2.66165 0.00087 0.00000 -0.00696 -0.00682 2.65483 R10 2.05538 -0.00004 0.00000 0.00018 0.00018 2.05556 R11 2.05539 0.00010 0.00000 -0.00022 -0.00022 2.05517 R12 2.06929 0.00038 0.00000 0.00105 0.00075 2.07004 R13 2.07950 0.00004 0.00000 -0.00035 -0.00035 2.07915 R14 2.93863 0.00002 0.00000 0.00169 0.00171 2.94034 R15 7.68333 -0.00257 0.00000 -0.16488 -0.16449 7.51883 R16 2.07142 -0.00001 0.00000 0.00024 0.00024 2.07166 R17 2.06427 -0.00022 0.00000 -0.00045 -0.00045 2.06382 R18 2.75653 0.00017 0.00000 0.00308 0.00303 2.75956 R19 2.69652 -0.00006 0.00000 -0.00742 -0.00739 2.68913 R20 2.27180 0.00046 0.00000 0.00019 0.00019 2.27199 R21 2.64957 -0.00041 0.00000 -0.00123 -0.00143 2.64814 R22 2.04435 0.00035 0.00000 0.00101 0.00065 2.04500 R23 2.84258 0.00010 0.00000 -0.00361 -0.00359 2.83899 R24 2.04752 0.00010 0.00000 -0.00046 -0.00046 2.04705 R25 2.59970 0.00061 0.00000 0.00506 0.00514 2.60484 R26 2.27250 0.00028 0.00000 -0.00036 -0.00036 2.27214 A1 2.06052 -0.00012 0.00000 0.00137 0.00148 2.06200 A2 2.06305 0.00072 0.00000 -0.00137 -0.00169 2.06136 A3 1.73268 -0.00073 0.00000 -0.00965 -0.00957 1.72311 A4 1.99208 -0.00014 0.00000 0.00411 0.00425 1.99633 A5 1.69838 0.00045 0.00000 0.01483 0.01474 1.71312 A6 1.82680 -0.00049 0.00000 -0.01129 -0.01130 1.81551 A7 2.08975 -0.00009 0.00000 0.00230 0.00267 2.09242 A8 2.10175 0.00001 0.00000 -0.00433 -0.00487 2.09687 A9 1.48822 0.00046 0.00000 0.03519 0.03549 1.52371 A10 2.04522 0.00030 0.00000 -0.00232 -0.00225 2.04297 A11 1.85667 -0.00124 0.00000 -0.03814 -0.03818 1.81849 A12 1.65511 0.00008 0.00000 0.01593 0.01567 1.67078 A13 2.08682 0.00037 0.00000 -0.00247 -0.00249 2.08434 A14 2.09792 -0.00020 0.00000 -0.00020 -0.00028 2.09763 A15 2.08918 -0.00019 0.00000 0.00002 -0.00007 2.08911 A16 2.07331 -0.00059 0.00000 -0.00419 -0.00422 2.06909 A17 2.09243 0.00011 0.00000 0.00030 0.00030 2.09273 A18 2.08119 0.00047 0.00000 0.00302 0.00305 2.08424 A19 1.94586 -0.00005 0.00000 -0.00018 -0.00055 1.94530 A20 1.85329 -0.00022 0.00000 -0.00019 -0.00011 1.85318 A21 1.97382 0.00041 0.00000 -0.00257 -0.00234 1.97149 A22 1.83154 0.00010 0.00000 0.00258 0.00275 1.83429 A23 1.94270 -0.00003 0.00000 0.00170 0.00175 1.94446 A24 1.90850 -0.00025 0.00000 -0.00107 -0.00125 1.90725 A25 1.27614 0.00012 0.00000 0.00128 0.00076 1.27690 A26 1.98916 -0.00056 0.00000 -0.00590 -0.00603 1.98313 A27 1.85687 0.00010 0.00000 0.00106 0.00113 1.85800 A28 1.93289 0.00037 0.00000 0.00149 0.00150 1.93440 A29 1.91166 0.00016 0.00000 0.00085 0.00080 1.91246 A30 1.92586 0.00019 0.00000 0.00397 0.00409 1.92994 A31 1.84008 -0.00024 0.00000 -0.00125 -0.00128 1.83880 A32 1.88355 -0.00050 0.00000 -0.00066 -0.00078 1.88277 A33 2.30471 0.00021 0.00000 -0.00233 -0.00226 2.30244 A34 2.09492 0.00029 0.00000 0.00298 0.00305 2.09796 A35 1.82613 -0.00077 0.00000 -0.02237 -0.02222 1.80391 A36 1.72179 0.00061 0.00000 0.03225 0.03211 1.75391 A37 1.57006 -0.00105 0.00000 -0.00872 -0.00903 1.56103 A38 1.89032 0.00059 0.00000 0.00077 0.00096 1.89128 A39 2.11142 -0.00019 0.00000 -0.00576 -0.00589 2.10553 A40 2.19581 0.00014 0.00000 0.00449 0.00446 2.20027 A41 1.97167 -0.00058 0.00000 -0.01656 -0.01657 1.95509 A42 1.73925 0.00013 0.00000 0.00706 0.00718 1.74643 A43 1.67674 -0.00005 0.00000 -0.00050 -0.00056 1.67618 A44 1.84944 -0.00016 0.00000 -0.00128 -0.00138 1.84806 A45 2.15465 0.00019 0.00000 0.00491 0.00491 2.15956 A46 2.02316 0.00039 0.00000 0.00482 0.00481 2.02797 A47 1.89349 -0.00020 0.00000 -0.00029 -0.00030 1.89319 A48 2.24529 0.00022 0.00000 0.00357 0.00358 2.24887 A49 2.14378 -0.00002 0.00000 -0.00330 -0.00329 2.14049 A50 1.89682 0.00027 0.00000 0.00019 0.00019 1.89701 A51 0.81453 0.00050 0.00000 -0.01180 -0.01195 0.80259 D1 -3.11242 0.00040 0.00000 0.02310 0.02306 -3.08936 D2 -0.25889 0.00044 0.00000 0.02020 0.02019 -0.23870 D3 0.65291 -0.00032 0.00000 0.01486 0.01483 0.66774 D4 -2.77674 -0.00028 0.00000 0.01196 0.01196 -2.76478 D5 -1.30631 0.00046 0.00000 0.03521 0.03512 -1.27119 D6 1.54723 0.00050 0.00000 0.03231 0.03225 1.57948 D7 -0.48261 0.00013 0.00000 -0.03087 -0.03080 -0.51341 D8 1.62585 0.00006 0.00000 -0.03266 -0.03267 1.59317 D9 -2.66633 0.00001 0.00000 -0.03282 -0.03281 -2.69914 D10 -3.02400 -0.00055 0.00000 -0.03795 -0.03787 -3.06187 D11 -0.91554 -0.00062 0.00000 -0.03974 -0.03974 -0.95528 D12 1.07547 -0.00067 0.00000 -0.03990 -0.03988 1.03559 D13 1.42389 -0.00075 0.00000 -0.05078 -0.05060 1.37329 D14 -2.75084 -0.00082 0.00000 -0.05257 -0.05247 -2.80331 D15 -0.75983 -0.00087 0.00000 -0.05273 -0.05261 -0.81244 D16 1.11414 0.00020 0.00000 -0.01072 -0.01068 1.10346 D17 3.06944 -0.00012 0.00000 -0.01435 -0.01441 3.05503 D18 -1.16050 0.00030 0.00000 -0.00800 -0.00805 -1.16855 D19 -3.07294 0.00001 0.00000 -0.00773 -0.00766 -3.08060 D20 -1.11765 -0.00031 0.00000 -0.01136 -0.01139 -1.12903 D21 0.93560 0.00011 0.00000 -0.00502 -0.00502 0.93058 D22 -1.02443 -0.00011 0.00000 -0.00114 -0.00105 -1.02548 D23 0.93087 -0.00043 0.00000 -0.00477 -0.00478 0.92609 D24 2.98411 -0.00001 0.00000 0.00158 0.00159 2.98570 D25 3.00111 -0.00047 0.00000 -0.02002 -0.01993 2.98118 D26 0.00580 -0.00022 0.00000 0.00075 0.00083 0.00662 D27 -0.47222 0.00034 0.00000 -0.03553 -0.03539 -0.50761 D28 2.81565 0.00060 0.00000 -0.01476 -0.01464 2.80102 D29 1.14799 0.00070 0.00000 0.00374 0.00350 1.15149 D30 -1.84732 0.00095 0.00000 0.02451 0.02426 -1.82307 D31 2.78721 -0.00009 0.00000 0.01675 0.01660 2.80381 D32 -1.51065 -0.00012 0.00000 0.01960 0.01952 -1.49113 D33 0.58236 -0.00034 0.00000 0.01667 0.01656 0.59892 D34 -0.67792 0.00063 0.00000 0.00250 0.00250 -0.67542 D35 1.30741 0.00061 0.00000 0.00535 0.00541 1.31282 D36 -2.88277 0.00039 0.00000 0.00241 0.00245 -2.88032 D37 1.26279 -0.00067 0.00000 -0.03315 -0.03333 1.22946 D38 -3.03506 -0.00069 0.00000 -0.03030 -0.03042 -3.06548 D39 -0.94205 -0.00091 0.00000 -0.03324 -0.03338 -0.97543 D40 -2.91927 -0.00050 0.00000 0.00000 -0.00008 -2.91934 D41 -0.97152 0.00013 0.00000 0.00585 0.00548 -0.96604 D42 1.23249 0.00014 0.00000 0.01236 0.01197 1.24446 D43 1.27598 -0.00045 0.00000 -0.00989 -0.00958 1.26641 D44 -3.05945 0.00018 0.00000 -0.00404 -0.00402 -3.06347 D45 -0.85545 0.00020 0.00000 0.00246 0.00247 -0.85298 D46 -0.82152 -0.00048 0.00000 -0.00334 -0.00285 -0.82437 D47 1.12623 0.00016 0.00000 0.00251 0.00271 1.12894 D48 -2.95295 0.00017 0.00000 0.00901 0.00919 -2.94376 D49 -0.16989 0.00031 0.00000 0.02086 0.02084 -0.14905 D50 -3.02530 0.00033 0.00000 0.02419 0.02415 -3.00115 D51 2.82617 0.00006 0.00000 0.00018 0.00017 2.82634 D52 -0.02925 0.00008 0.00000 0.00351 0.00348 -0.02577 D53 -0.70004 0.00071 0.00000 0.04390 0.04411 -0.65593 D54 -2.69889 0.00094 0.00000 0.04278 0.04297 -2.65591 D55 1.52178 0.00119 0.00000 0.04168 0.04194 1.56372 D56 -0.10327 0.00006 0.00000 0.01559 0.01547 -0.08780 D57 -2.18086 0.00018 0.00000 0.01749 0.01740 -2.16347 D58 2.08418 0.00027 0.00000 0.01625 0.01613 2.10031 D59 -2.30980 -0.00018 0.00000 0.01649 0.01665 -2.29314 D60 1.89580 -0.00005 0.00000 0.01840 0.01857 1.91437 D61 -0.12235 0.00004 0.00000 0.01715 0.01731 -0.10504 D62 1.95782 -0.00014 0.00000 0.01302 0.01305 1.97087 D63 -0.11977 -0.00001 0.00000 0.01492 0.01497 -0.10480 D64 -2.13791 0.00008 0.00000 0.01368 0.01370 -2.12421 D65 -1.59452 -0.00049 0.00000 -0.00020 -0.00008 -1.59460 D66 1.81696 0.00108 0.00000 0.03257 0.03242 1.84938 D67 -0.00664 0.00051 0.00000 0.00559 0.00559 -0.00104 D68 -2.73898 -0.00077 0.00000 0.00534 0.00530 -2.73369 D69 -1.32955 0.00045 0.00000 0.03224 0.03214 -1.29741 D70 3.13004 -0.00012 0.00000 0.00526 0.00531 3.13535 D71 0.39769 -0.00140 0.00000 0.00501 0.00501 0.40270 D72 0.09422 -0.00039 0.00000 0.00063 0.00062 0.09483 D73 -3.04315 0.00015 0.00000 0.00093 0.00087 -3.04228 D74 -0.08413 -0.00018 0.00000 0.00226 0.00218 -0.08194 D75 -1.97080 0.00002 0.00000 0.00196 0.00176 -1.96904 D76 1.91755 -0.00064 0.00000 -0.00993 -0.01009 1.90745 D77 1.81181 -0.00061 0.00000 -0.00895 -0.00881 1.80300 D78 -0.07486 -0.00042 0.00000 -0.00925 -0.00924 -0.08410 D79 -2.46971 -0.00107 0.00000 -0.02114 -0.02109 -2.49079 D80 -1.76400 0.00066 0.00000 -0.01179 -0.01163 -1.77563 D81 2.63251 0.00085 0.00000 -0.01209 -0.01206 2.62046 D82 0.23767 0.00020 0.00000 -0.02398 -0.02391 0.21376 D83 -1.40860 0.00167 0.00000 0.05190 0.05224 -1.35636 D84 2.21758 0.00007 0.00000 0.05316 0.05342 2.27099 D85 -1.91416 0.00078 0.00000 0.02534 0.02532 -1.88885 D86 1.18962 0.00072 0.00000 0.02506 0.02507 1.21469 D87 0.13503 0.00015 0.00000 0.00968 0.00965 0.14467 D88 -3.04438 0.00009 0.00000 0.00940 0.00940 -3.03498 D89 2.59492 0.00066 0.00000 0.02084 0.02077 2.61569 D90 -0.58448 0.00061 0.00000 0.02055 0.02053 -0.56396 D91 -0.14047 0.00013 0.00000 -0.00651 -0.00649 -0.14697 D92 3.03626 0.00017 0.00000 -0.00642 -0.00644 3.02982 Item Value Threshold Converged? Maximum Force 0.004912 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.197819 0.001800 NO RMS Displacement 0.040187 0.001200 NO Predicted change in Energy=-1.881920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170914 -1.385229 0.062096 2 6 0 -1.409975 1.361780 0.139858 3 6 0 -2.217596 0.646405 -0.716237 4 6 0 -2.169886 -0.757547 -0.698403 5 1 0 -1.109056 -2.471177 0.031885 6 1 0 -1.327829 2.440495 0.032475 7 1 0 -2.768432 1.156934 -1.503096 8 1 0 -2.705622 -1.319955 -1.459620 9 6 0 -1.001333 0.771256 1.466445 10 1 0 -0.118335 1.275080 1.874387 11 1 0 -1.814808 1.004626 2.169527 12 6 0 -0.799300 -0.770426 1.408067 13 1 0 -1.438005 -1.253197 2.156936 14 1 0 0.223188 -1.034391 1.686601 15 6 0 1.815177 0.737235 -0.381432 16 6 0 0.673580 0.406982 -1.230050 17 6 0 0.434161 -0.970237 -1.131651 18 6 0 1.543320 -1.520692 -0.280908 19 8 0 2.263382 -0.464529 0.234915 20 1 0 0.403560 1.042650 -2.063178 21 1 0 0.119218 -1.587099 -1.964556 22 8 0 2.375483 1.777180 -0.157680 23 8 0 1.794142 -2.666731 -0.017528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.758488 0.000000 3 C 2.414308 1.377284 0.000000 4 C 1.403670 2.402435 1.404875 0.000000 5 H 1.088127 3.846266 3.392324 2.143644 0.000000 6 H 3.829055 1.087155 2.137993 3.386845 4.916542 7 H 3.385925 2.141650 1.087754 2.161256 4.274680 8 H 2.162224 3.380641 2.158091 1.087551 2.469600 9 C 2.579027 1.508489 2.501796 2.896433 3.547243 10 H 3.386675 2.164357 3.393149 3.867775 4.290779 11 H 3.250734 2.100239 2.935676 3.384724 4.141111 12 C 1.525686 2.554913 2.920897 2.513143 2.209610 13 H 2.115922 3.302650 3.531483 2.989027 2.471340 14 H 2.169245 3.286529 3.815250 3.389940 2.564627 15 C 3.690299 3.326170 4.047666 4.267970 4.360720 16 C 2.878162 2.670110 2.946222 3.118345 3.613042 17 C 2.042918 3.233554 3.133355 2.648396 2.447071 18 C 2.739173 4.148209 4.362374 3.813737 2.834847 19 O 3.559767 4.103413 4.713600 4.539913 3.929528 20 H 3.590314 2.871258 2.973503 3.424317 4.361683 21 H 2.410914 3.932286 3.465190 2.744320 2.505200 22 O 4.756686 3.819788 4.763089 5.232361 5.497861 23 O 3.231121 5.149761 5.249677 4.452201 2.910197 6 7 8 9 10 6 H 0.000000 7 H 2.465937 0.000000 8 H 4.273833 2.478067 0.000000 9 C 2.224686 3.477004 3.979902 0.000000 10 H 2.492731 4.294690 4.954176 1.095418 0.000000 11 H 2.620278 3.797467 4.400902 1.100240 1.743064 12 C 3.532932 4.008375 3.487072 1.555959 2.205734 13 H 4.262492 4.579804 3.832856 2.183088 2.865929 14 H 4.149292 4.891407 4.307921 2.192780 2.342127 15 C 3.598735 4.737483 5.082533 3.368759 3.019349 16 C 3.120061 3.533331 3.801844 3.195170 3.319375 17 C 4.011594 3.862567 3.176177 3.441444 3.792488 18 C 4.902317 5.220597 4.413974 3.844675 3.901633 19 O 4.623521 5.564978 5.319230 3.701648 3.374417 20 H 3.056704 3.223087 3.951354 3.808624 3.978796 21 H 4.722668 4.010135 2.882021 4.311524 4.794370 22 O 3.767050 5.353010 6.091381 3.879762 3.255846 23 O 5.986064 6.135505 4.913381 4.672966 4.772294 11 12 13 14 15 11 H 0.000000 12 C 2.182175 0.000000 13 H 2.289084 1.096274 0.000000 14 H 2.923053 1.092127 1.740303 0.000000 15 C 4.444736 3.508680 4.581302 3.154339 0.000000 16 C 4.255158 3.242734 4.322807 3.284397 1.460295 17 C 4.455976 2.830462 3.794717 2.826866 2.320666 18 C 4.864040 2.983857 3.860433 2.418746 2.276455 19 O 4.746870 3.293916 4.244577 2.567982 1.423028 20 H 4.778953 4.096786 5.145060 4.290394 2.216801 21 H 5.248632 3.589598 4.418498 3.694217 3.284065 22 O 4.855025 4.361319 5.392896 3.992328 1.202286 23 O 5.593442 3.514860 4.144050 2.834870 3.423428 16 17 18 19 20 16 C 0.000000 17 C 1.401334 0.000000 18 C 2.318026 1.502331 0.000000 19 O 2.330906 2.338652 1.378420 0.000000 20 H 1.082167 2.218195 3.323591 3.318396 0.000000 21 H 2.196173 1.083254 2.206161 3.270363 2.646915 22 O 2.433905 3.502235 3.403474 2.278586 2.838826 23 O 3.489067 2.443136 1.202367 2.265746 4.458465 21 22 23 21 H 0.000000 22 O 4.435527 0.000000 23 O 2.786018 4.483965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102732 -1.390017 0.079076 2 6 0 -1.841802 1.267608 0.086914 3 6 0 -2.451738 0.408768 -0.800376 4 6 0 -2.150629 -0.962581 -0.751284 5 1 0 -0.842636 -2.446592 0.074592 6 1 0 -1.950813 2.342123 -0.037337 7 1 0 -3.036907 0.802705 -1.628385 8 1 0 -2.527385 -1.620460 -1.531039 9 6 0 -1.414752 0.774029 1.446896 10 1 0 -0.664859 1.434524 1.895612 11 1 0 -2.298693 0.861261 2.096177 12 6 0 -0.932462 -0.705219 1.431769 13 1 0 -1.517427 -1.289661 2.151534 14 1 0 0.101930 -0.775243 1.775091 15 6 0 1.468958 1.238335 -0.231547 16 6 0 0.460745 0.697132 -1.138778 17 6 0 0.470258 -0.699677 -1.026658 18 6 0 1.606707 -1.030215 -0.101333 19 8 0 2.089605 0.144502 0.434289 20 1 0 0.131246 1.264996 -1.999037 21 1 0 0.324494 -1.371394 -1.863908 22 8 0 1.815945 2.365203 0.003528 23 8 0 2.045167 -2.108609 0.199510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992970 0.8124098 0.6375982 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.3149506528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003792 -0.006204 -0.001243 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674664213 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004625989 0.000519923 0.002362209 2 6 0.002068175 0.000128917 0.001073853 3 6 -0.001923651 -0.000677829 -0.001048498 4 6 0.000598383 -0.001405987 -0.000158565 5 1 0.001013731 -0.000093330 -0.000544502 6 1 0.001132180 -0.000023580 -0.000835345 7 1 0.000292750 -0.000116939 -0.000318267 8 1 -0.000127000 -0.000262568 0.000139883 9 6 0.001564121 -0.000568668 -0.000749582 10 1 0.000657377 -0.000238247 -0.002351318 11 1 0.000019919 0.000360721 -0.000262769 12 6 0.000498135 -0.000062506 0.000179496 13 1 -0.000526581 0.000510301 -0.000074376 14 1 -0.000293393 -0.000739049 0.000555306 15 6 -0.000874418 0.001569256 0.002075408 16 6 0.000537093 0.000795957 -0.001788276 17 6 0.003426079 -0.001248847 -0.002480605 18 6 -0.001177323 -0.000596602 0.000686525 19 8 0.000029960 0.000359566 0.000061804 20 1 -0.001896425 0.001531405 0.003815126 21 1 -0.000989920 0.000063416 0.000282775 22 8 0.000203158 0.000344620 -0.000227184 23 8 0.000393639 -0.000149930 -0.000393098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625989 RMS 0.001267252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863670 RMS 0.000578520 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03008 0.00004 0.00080 0.00219 0.00654 Eigenvalues --- 0.00927 0.01037 0.01270 0.01418 0.01598 Eigenvalues --- 0.01996 0.02319 0.02579 0.02892 0.03008 Eigenvalues --- 0.03196 0.03370 0.03619 0.03778 0.03949 Eigenvalues --- 0.04103 0.04183 0.04562 0.04711 0.05005 Eigenvalues --- 0.05120 0.05611 0.06363 0.06763 0.07170 Eigenvalues --- 0.07747 0.08900 0.09885 0.10417 0.10822 Eigenvalues --- 0.13351 0.13905 0.14405 0.14875 0.18020 Eigenvalues --- 0.20434 0.21004 0.21733 0.22218 0.22635 Eigenvalues --- 0.23607 0.26047 0.29062 0.29575 0.29757 Eigenvalues --- 0.31621 0.32548 0.33402 0.33904 0.34107 Eigenvalues --- 0.34319 0.34335 0.34761 0.36145 0.36229 Eigenvalues --- 0.52982 0.93320 0.943571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D71 D28 1 0.64999 0.43795 -0.13599 -0.13098 0.13045 D79 D27 D7 A51 D90 1 -0.11907 0.11712 0.11567 0.11204 0.11175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04841 -0.07340 0.00170 -0.03008 2 R2 0.00204 -0.01092 -0.00466 0.00004 3 R3 0.02410 -0.02167 -0.00255 0.00080 4 R4 -0.32158 0.64999 -0.00225 0.00219 5 R5 0.06333 -0.06182 0.00076 0.00654 6 R6 0.00243 0.00097 -0.00041 0.00927 7 R7 0.02097 -0.00708 -0.00059 0.01037 8 R8 -0.60596 0.43795 0.00018 0.01270 9 R9 -0.03363 0.05133 -0.00012 0.01418 10 R10 -0.00053 -0.00026 -0.00022 0.01598 11 R11 -0.00045 0.00095 0.00065 0.01996 12 R12 0.01616 -0.00663 0.00050 0.02319 13 R13 -0.00287 0.00085 0.00025 0.02579 14 R14 0.00156 0.00540 -0.00052 0.02892 15 R15 -0.03901 0.01231 -0.00062 0.03008 16 R16 -0.00099 0.00293 -0.00066 0.03196 17 R17 0.00137 -0.00323 0.00044 0.03370 18 R18 0.02485 -0.00573 -0.00049 0.03619 19 R19 -0.01341 -0.01682 -0.00017 0.03778 20 R20 -0.00190 0.00129 -0.00002 0.03949 21 R21 0.06608 -0.08197 -0.00010 0.04103 22 R22 0.01469 -0.00509 -0.00017 0.04183 23 R23 0.00952 -0.00917 0.00058 0.04562 24 R24 0.00498 -0.00582 0.00030 0.04711 25 R25 0.00618 0.00433 0.00039 0.05005 26 R26 -0.00194 0.00141 -0.00015 0.05120 27 A1 -0.01982 0.03359 0.00031 0.05611 28 A2 -0.01640 0.03501 -0.00021 0.06363 29 A3 -0.00109 -0.04846 -0.00004 0.06763 30 A4 -0.02332 0.03633 -0.00007 0.07170 31 A5 0.05211 -0.08974 -0.00094 0.07747 32 A6 0.05062 -0.03983 0.00002 0.08900 33 A7 -0.01665 0.01062 0.00065 0.09885 34 A8 -0.01531 0.01962 0.00028 0.10417 35 A9 0.05122 -0.04753 -0.00022 0.10822 36 A10 -0.01618 0.00453 0.00082 0.13351 37 A11 0.01622 -0.02748 -0.00054 0.13905 38 A12 0.07379 -0.02560 0.00013 0.14405 39 A13 -0.02064 0.01804 0.00033 0.14875 40 A14 0.00614 -0.00231 0.00000 0.18020 41 A15 0.01960 -0.01743 -0.00015 0.20434 42 A16 -0.02105 0.01431 -0.00077 0.21004 43 A17 0.01289 -0.00999 0.00181 0.21733 44 A18 0.02431 -0.01256 0.00162 0.22218 45 A19 0.00355 -0.01343 -0.00081 0.22635 46 A20 0.00226 -0.00364 0.00043 0.23607 47 A21 -0.02004 0.01448 0.00127 0.26047 48 A22 0.00617 0.00353 -0.00035 0.29062 49 A23 -0.00012 0.00688 0.00040 0.29575 50 A24 0.01062 -0.00929 0.00001 0.29757 51 A25 -0.04289 0.04883 0.00014 0.31621 52 A26 -0.01614 0.01008 0.00172 0.32548 53 A27 0.00981 -0.01251 0.00011 0.33402 54 A28 -0.00511 0.00627 -0.00014 0.33904 55 A29 0.00179 -0.00825 0.00023 0.34107 56 A30 0.00671 0.00740 0.00012 0.34319 57 A31 0.00474 -0.00529 0.00010 0.34335 58 A32 0.00819 -0.00673 0.00024 0.34761 59 A33 -0.01188 0.00085 0.00004 0.36145 60 A34 0.00369 0.00577 -0.00003 0.36229 61 A35 0.00194 -0.04899 0.00093 0.52982 62 A36 0.04371 0.04155 0.00017 0.93320 63 A37 0.09826 -0.09674 0.00056 0.94357 64 A38 -0.01384 0.02169 0.000001000.00000 65 A39 -0.02116 -0.00182 0.000001000.00000 66 A40 -0.03197 0.02803 0.000001000.00000 67 A41 -0.00884 -0.08331 0.000001000.00000 68 A42 0.02229 0.00897 0.000001000.00000 69 A43 0.08882 -0.02663 0.000001000.00000 70 A44 -0.00978 -0.00278 0.000001000.00000 71 A45 -0.05936 0.04349 0.000001000.00000 72 A46 -0.00511 0.03667 0.000001000.00000 73 A47 0.00879 0.00354 0.000001000.00000 74 A48 -0.00190 0.00588 0.000001000.00000 75 A49 -0.00669 -0.00935 0.000001000.00000 76 A50 0.01104 -0.01609 0.000001000.00000 77 A51 -0.12233 0.11204 0.000001000.00000 78 D1 -0.01298 0.08655 0.000001000.00000 79 D2 0.05273 0.05305 0.000001000.00000 80 D3 0.09523 -0.10248 0.000001000.00000 81 D4 0.16093 -0.13599 0.000001000.00000 82 D5 0.04161 -0.03734 0.000001000.00000 83 D6 0.10732 -0.07084 0.000001000.00000 84 D7 -0.12930 0.11567 0.000001000.00000 85 D8 -0.13010 0.10291 0.000001000.00000 86 D9 -0.12166 0.09291 0.000001000.00000 87 D10 -0.02613 -0.06555 0.000001000.00000 88 D11 -0.02693 -0.07831 0.000001000.00000 89 D12 -0.01849 -0.08831 0.000001000.00000 90 D13 -0.10522 0.04645 0.000001000.00000 91 D14 -0.10602 0.03369 0.000001000.00000 92 D15 -0.09758 0.02369 0.000001000.00000 93 D16 -0.01202 0.01296 0.000001000.00000 94 D17 -0.01496 -0.01506 0.000001000.00000 95 D18 0.00736 0.01807 0.000001000.00000 96 D19 -0.01936 0.01217 0.000001000.00000 97 D20 -0.02229 -0.01585 0.000001000.00000 98 D21 0.00002 0.01728 0.000001000.00000 99 D22 -0.01087 0.00733 0.000001000.00000 100 D23 -0.01380 -0.02069 0.000001000.00000 101 D24 0.00852 0.01244 0.000001000.00000 102 D25 0.03052 0.00170 0.000001000.00000 103 D26 -0.00626 0.01503 0.000001000.00000 104 D27 -0.13125 0.11712 0.000001000.00000 105 D28 -0.16804 0.13045 0.000001000.00000 106 D29 -0.01634 0.06009 0.000001000.00000 107 D30 -0.05313 0.07342 0.000001000.00000 108 D31 0.07305 -0.08338 0.000001000.00000 109 D32 0.08335 -0.08784 0.000001000.00000 110 D33 0.08634 -0.09330 0.000001000.00000 111 D34 -0.08437 0.02993 0.000001000.00000 112 D35 -0.07406 0.02547 0.000001000.00000 113 D36 -0.07108 0.02002 0.000001000.00000 114 D37 -0.02772 -0.01534 0.000001000.00000 115 D38 -0.01741 -0.01979 0.000001000.00000 116 D39 -0.01443 -0.02525 0.000001000.00000 117 D40 -0.01831 -0.01508 0.000001000.00000 118 D41 -0.01809 0.00739 0.000001000.00000 119 D42 -0.02339 0.01970 0.000001000.00000 120 D43 -0.01614 -0.01093 0.000001000.00000 121 D44 -0.01593 0.01154 0.000001000.00000 122 D45 -0.02123 0.02385 0.000001000.00000 123 D46 -0.02889 0.00033 0.000001000.00000 124 D47 -0.02867 0.02280 0.000001000.00000 125 D48 -0.03397 0.03511 0.000001000.00000 126 D49 0.03892 -0.01506 0.000001000.00000 127 D50 -0.02456 0.01787 0.000001000.00000 128 D51 0.07425 -0.02688 0.000001000.00000 129 D52 0.01077 0.00605 0.000001000.00000 130 D53 0.08941 -0.02837 0.000001000.00000 131 D54 0.08163 -0.01966 0.000001000.00000 132 D55 0.06539 -0.01423 0.000001000.00000 133 D56 0.04049 -0.02593 0.000001000.00000 134 D57 0.03726 -0.01084 0.000001000.00000 135 D58 0.02660 -0.00383 0.000001000.00000 136 D59 0.05180 -0.02499 0.000001000.00000 137 D60 0.04857 -0.00991 0.000001000.00000 138 D61 0.03791 -0.00290 0.000001000.00000 139 D62 0.03794 -0.02767 0.000001000.00000 140 D63 0.03471 -0.01258 0.000001000.00000 141 D64 0.02405 -0.00558 0.000001000.00000 142 D65 0.02826 -0.04337 0.000001000.00000 143 D66 0.04476 0.04473 0.000001000.00000 144 D67 0.00026 0.01152 0.000001000.00000 145 D68 0.15764 -0.10315 0.000001000.00000 146 D69 0.04413 0.01690 0.000001000.00000 147 D70 -0.00036 -0.01630 0.000001000.00000 148 D71 0.15701 -0.13098 0.000001000.00000 149 D72 -0.01670 -0.00827 0.000001000.00000 150 D73 -0.01610 0.01570 0.000001000.00000 151 D74 0.01650 -0.00762 0.000001000.00000 152 D75 -0.00050 0.01936 0.000001000.00000 153 D76 0.08993 -0.08893 0.000001000.00000 154 D77 0.03232 -0.03776 0.000001000.00000 155 D78 0.01532 -0.01077 0.000001000.00000 156 D79 0.10575 -0.11907 0.000001000.00000 157 D80 -0.13230 0.07582 0.000001000.00000 158 D81 -0.14930 0.10280 0.000001000.00000 159 D82 -0.05887 -0.00549 0.000001000.00000 160 D83 -0.01653 0.08032 0.000001000.00000 161 D84 0.16532 -0.05241 0.000001000.00000 162 D85 -0.02201 0.09476 0.000001000.00000 163 D86 -0.01635 0.09641 0.000001000.00000 164 D87 -0.02595 0.00632 0.000001000.00000 165 D88 -0.02028 0.00798 0.000001000.00000 166 D89 -0.13476 0.11009 0.000001000.00000 167 D90 -0.12910 0.11175 0.000001000.00000 168 D91 0.02445 0.00201 0.000001000.00000 169 D92 0.01911 0.00010 0.000001000.00000 RFO step: Lambda0=9.534528831D-05 Lambda=-5.68302080D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04237150 RMS(Int)= 0.00134136 Iteration 2 RMS(Cart)= 0.00179064 RMS(Int)= 0.00018729 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00018728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65255 -0.00078 0.00000 -0.00767 -0.00762 2.64493 R2 2.05626 0.00017 0.00000 -0.00070 -0.00070 2.05557 R3 2.88313 0.00007 0.00000 -0.00525 -0.00526 2.87786 R4 3.86056 0.00286 0.00000 0.07630 0.07636 3.93691 R5 2.60269 0.00252 0.00000 0.01915 0.01916 2.62185 R6 2.05443 0.00015 0.00000 -0.00005 -0.00005 2.05438 R7 2.85063 0.00004 0.00000 -0.00281 -0.00303 2.84761 R8 5.04578 -0.00263 0.00000 -0.21689 -0.21722 4.82856 R9 2.65483 0.00063 0.00000 -0.00351 -0.00347 2.65136 R10 2.05556 0.00003 0.00000 0.00000 0.00000 2.05556 R11 2.05517 0.00010 0.00000 0.00014 0.00014 2.05531 R12 2.07004 0.00008 0.00000 -0.00251 -0.00276 2.06728 R13 2.07915 -0.00011 0.00000 -0.00070 -0.00070 2.07845 R14 2.94034 -0.00011 0.00000 -0.00058 -0.00034 2.94000 R15 7.51883 -0.00257 0.00000 -0.16717 -0.16676 7.35208 R16 2.07166 0.00003 0.00000 0.00061 0.00061 2.07226 R17 2.06382 0.00004 0.00000 0.00006 0.00006 2.06388 R18 2.75956 0.00051 0.00000 0.00554 0.00549 2.76504 R19 2.68913 0.00039 0.00000 -0.00878 -0.00885 2.68029 R20 2.27199 0.00035 0.00000 0.00033 0.00033 2.27232 R21 2.64814 0.00176 0.00000 0.00939 0.00917 2.65731 R22 2.04500 0.00000 0.00000 -0.00376 -0.00413 2.04087 R23 2.83899 -0.00015 0.00000 -0.00843 -0.00835 2.83065 R24 2.04705 0.00003 0.00000 -0.00124 -0.00124 2.04581 R25 2.60484 0.00105 0.00000 0.00739 0.00740 2.61223 R26 2.27214 0.00014 0.00000 -0.00042 -0.00042 2.27173 A1 2.06200 -0.00032 0.00000 0.00634 0.00624 2.06825 A2 2.06136 0.00075 0.00000 0.00699 0.00659 2.06795 A3 1.72311 -0.00013 0.00000 -0.00721 -0.00685 1.71626 A4 1.99633 -0.00014 0.00000 0.00170 0.00179 1.99812 A5 1.71312 0.00028 0.00000 0.00224 0.00210 1.71522 A6 1.81551 -0.00068 0.00000 -0.02023 -0.02033 1.79518 A7 2.09242 0.00008 0.00000 -0.00182 -0.00148 2.09095 A8 2.09687 -0.00026 0.00000 -0.00502 -0.00552 2.09135 A9 1.52371 0.00048 0.00000 0.03457 0.03495 1.55866 A10 2.04297 0.00032 0.00000 0.00421 0.00436 2.04733 A11 1.81849 -0.00109 0.00000 -0.04384 -0.04385 1.77465 A12 1.67078 0.00016 0.00000 0.01615 0.01581 1.68659 A13 2.08434 -0.00032 0.00000 -0.00398 -0.00397 2.08037 A14 2.09763 0.00021 0.00000 -0.00101 -0.00117 2.09646 A15 2.08911 0.00007 0.00000 0.00089 0.00070 2.08981 A16 2.06909 -0.00015 0.00000 -0.00518 -0.00501 2.06407 A17 2.09273 -0.00004 0.00000 0.00101 0.00091 2.09364 A18 2.08424 0.00020 0.00000 0.00302 0.00295 2.08719 A19 1.94530 -0.00001 0.00000 -0.00048 -0.00102 1.94429 A20 1.85318 -0.00008 0.00000 0.00024 0.00032 1.85350 A21 1.97149 0.00018 0.00000 -0.00208 -0.00180 1.96969 A22 1.83429 0.00000 0.00000 0.00193 0.00211 1.83639 A23 1.94446 0.00013 0.00000 0.00174 0.00195 1.94640 A24 1.90725 -0.00024 0.00000 -0.00116 -0.00139 1.90586 A25 1.27690 0.00007 0.00000 0.00272 0.00209 1.27899 A26 1.98313 -0.00002 0.00000 -0.00455 -0.00466 1.97846 A27 1.85800 -0.00005 0.00000 0.00315 0.00322 1.86122 A28 1.93440 0.00010 0.00000 -0.00244 -0.00243 1.93197 A29 1.91246 0.00000 0.00000 -0.00063 -0.00070 1.91176 A30 1.92994 0.00003 0.00000 0.00535 0.00547 1.93542 A31 1.83880 -0.00006 0.00000 -0.00069 -0.00071 1.83809 A32 1.88277 -0.00055 0.00000 0.00083 0.00072 1.88349 A33 2.30244 0.00008 0.00000 -0.00414 -0.00409 2.29835 A34 2.09796 0.00047 0.00000 0.00334 0.00339 2.10135 A35 1.80391 -0.00081 0.00000 -0.03560 -0.03530 1.76861 A36 1.75391 0.00036 0.00000 0.03422 0.03397 1.78788 A37 1.56103 -0.00047 0.00000 -0.01382 -0.01397 1.54706 A38 1.89128 0.00021 0.00000 -0.00374 -0.00348 1.88779 A39 2.10553 0.00008 0.00000 0.00682 0.00625 2.11178 A40 2.20027 0.00011 0.00000 0.00336 0.00360 2.20387 A41 1.95509 -0.00055 0.00000 -0.02527 -0.02544 1.92965 A42 1.74643 0.00007 0.00000 0.00024 0.00030 1.74673 A43 1.67618 -0.00001 0.00000 0.00317 0.00318 1.67936 A44 1.84806 -0.00008 0.00000 0.00092 0.00072 1.84877 A45 2.15956 0.00014 0.00000 0.00368 0.00368 2.16325 A46 2.02797 0.00032 0.00000 0.01223 0.01214 2.04010 A47 1.89319 -0.00026 0.00000 -0.00035 -0.00026 1.89293 A48 2.24887 0.00019 0.00000 0.00505 0.00501 2.25388 A49 2.14049 0.00007 0.00000 -0.00467 -0.00472 2.13577 A50 1.89701 0.00069 0.00000 0.00154 0.00150 1.89851 A51 0.80259 0.00003 0.00000 -0.01101 -0.01149 0.79110 D1 -3.08936 0.00025 0.00000 0.02986 0.02983 -3.05953 D2 -0.23870 0.00035 0.00000 0.02595 0.02596 -0.21274 D3 0.66774 -0.00019 0.00000 0.00400 0.00388 0.67162 D4 -2.76478 -0.00009 0.00000 0.00009 0.00000 -2.76477 D5 -1.27119 0.00042 0.00000 0.03010 0.03004 -1.24115 D6 1.57948 0.00052 0.00000 0.02619 0.02617 1.60564 D7 -0.51341 -0.00026 0.00000 -0.02691 -0.02682 -0.54024 D8 1.59317 -0.00031 0.00000 -0.02828 -0.02831 1.56486 D9 -2.69914 -0.00036 0.00000 -0.02857 -0.02859 -2.72773 D10 -3.06187 -0.00062 0.00000 -0.05333 -0.05321 -3.11509 D11 -0.95528 -0.00066 0.00000 -0.05470 -0.05471 -1.00999 D12 1.03559 -0.00071 0.00000 -0.05499 -0.05498 0.98060 D13 1.37329 -0.00052 0.00000 -0.04563 -0.04537 1.32792 D14 -2.80331 -0.00057 0.00000 -0.04700 -0.04686 -2.85017 D15 -0.81244 -0.00062 0.00000 -0.04729 -0.04713 -0.85957 D16 1.10346 0.00033 0.00000 -0.01634 -0.01613 1.08733 D17 3.05503 0.00008 0.00000 -0.02409 -0.02396 3.03106 D18 -1.16855 0.00042 0.00000 -0.01053 -0.01046 -1.17901 D19 -3.08060 0.00004 0.00000 -0.01098 -0.01083 -3.09143 D20 -1.12903 -0.00021 0.00000 -0.01873 -0.01866 -1.14770 D21 0.93058 0.00013 0.00000 -0.00516 -0.00516 0.92541 D22 -1.02548 -0.00021 0.00000 -0.01429 -0.01406 -1.03954 D23 0.92609 -0.00046 0.00000 -0.02204 -0.02189 0.90420 D24 2.98570 -0.00011 0.00000 -0.00847 -0.00839 2.97731 D25 2.98118 -0.00044 0.00000 -0.02360 -0.02357 2.95761 D26 0.00662 -0.00017 0.00000 0.00434 0.00435 0.01097 D27 -0.50761 0.00008 0.00000 -0.03143 -0.03128 -0.53889 D28 2.80102 0.00035 0.00000 -0.00349 -0.00336 2.79766 D29 1.15149 0.00054 0.00000 0.00723 0.00698 1.15847 D30 -1.82307 0.00081 0.00000 0.03517 0.03490 -1.78817 D31 2.80381 -0.00003 0.00000 0.00796 0.00785 2.81166 D32 -1.49113 -0.00009 0.00000 0.01013 0.01002 -1.48111 D33 0.59892 -0.00034 0.00000 0.00767 0.00749 0.60640 D34 -0.67542 0.00043 0.00000 -0.00075 -0.00074 -0.67616 D35 1.31282 0.00037 0.00000 0.00142 0.00143 1.31425 D36 -2.88032 0.00012 0.00000 -0.00104 -0.00110 -2.88142 D37 1.22946 -0.00066 0.00000 -0.04104 -0.04123 1.18823 D38 -3.06548 -0.00071 0.00000 -0.03887 -0.03906 -3.10453 D39 -0.97543 -0.00097 0.00000 -0.04133 -0.04159 -1.01702 D40 -2.91934 0.00004 0.00000 0.00110 0.00107 -2.91828 D41 -0.96604 0.00015 0.00000 -0.00210 -0.00269 -0.96873 D42 1.24446 0.00020 0.00000 0.00255 0.00209 1.24654 D43 1.26641 -0.00006 0.00000 -0.00213 -0.00173 1.26468 D44 -3.06347 0.00004 0.00000 -0.00532 -0.00549 -3.06896 D45 -0.85298 0.00010 0.00000 -0.00067 -0.00071 -0.85369 D46 -0.82437 -0.00017 0.00000 -0.00082 -0.00027 -0.82465 D47 1.12894 -0.00007 0.00000 -0.00402 -0.00403 1.12490 D48 -2.94376 -0.00001 0.00000 0.00063 0.00075 -2.94301 D49 -0.14905 0.00039 0.00000 0.02743 0.02740 -0.12165 D50 -3.00115 0.00033 0.00000 0.03166 0.03160 -2.96956 D51 2.82634 0.00013 0.00000 -0.00055 -0.00059 2.82575 D52 -0.02577 0.00007 0.00000 0.00367 0.00361 -0.02216 D53 -0.65593 0.00064 0.00000 0.04473 0.04480 -0.61113 D54 -2.65591 0.00074 0.00000 0.04361 0.04373 -2.61218 D55 1.56372 0.00097 0.00000 0.04295 0.04313 1.60686 D56 -0.08780 0.00004 0.00000 0.01594 0.01579 -0.07200 D57 -2.16347 0.00012 0.00000 0.01533 0.01521 -2.14825 D58 2.10031 0.00018 0.00000 0.01346 0.01333 2.11364 D59 -2.29314 -0.00019 0.00000 0.01683 0.01701 -2.27613 D60 1.91437 -0.00011 0.00000 0.01622 0.01643 1.93081 D61 -0.10504 -0.00005 0.00000 0.01435 0.01455 -0.09048 D62 1.97087 -0.00011 0.00000 0.01418 0.01416 1.98503 D63 -0.10480 -0.00004 0.00000 0.01356 0.01358 -0.09122 D64 -2.12421 0.00002 0.00000 0.01170 0.01170 -2.11251 D65 -1.59460 -0.00047 0.00000 -0.01894 -0.01899 -1.61359 D66 1.84938 0.00043 0.00000 0.01839 0.01834 1.86772 D67 -0.00104 0.00030 0.00000 -0.00352 -0.00352 -0.00456 D68 -2.73369 -0.00063 0.00000 -0.01847 -0.01868 -2.75236 D69 -1.29741 0.00023 0.00000 0.02393 0.02393 -1.27348 D70 3.13535 0.00010 0.00000 0.00203 0.00208 3.13743 D71 0.40270 -0.00083 0.00000 -0.01292 -0.01308 0.38962 D72 0.09483 -0.00029 0.00000 0.00556 0.00551 0.10034 D73 -3.04228 -0.00011 0.00000 0.00081 0.00069 -3.04159 D74 -0.08194 0.00028 0.00000 0.01583 0.01578 -0.06617 D75 -1.96904 0.00047 0.00000 0.02598 0.02588 -1.94316 D76 1.90745 -0.00012 0.00000 0.00002 -0.00004 1.90741 D77 1.80300 -0.00041 0.00000 -0.01032 -0.01024 1.79276 D78 -0.08410 -0.00021 0.00000 -0.00017 -0.00014 -0.08424 D79 -2.49079 -0.00081 0.00000 -0.02613 -0.02606 -2.51685 D80 -1.77563 0.00057 0.00000 0.00654 0.00658 -1.76905 D81 2.62046 0.00077 0.00000 0.01669 0.01669 2.63714 D82 0.21376 0.00017 0.00000 -0.00927 -0.00923 0.20453 D83 -1.35636 0.00133 0.00000 0.06119 0.06145 -1.29491 D84 2.27099 0.00021 0.00000 0.04493 0.04492 2.31592 D85 -1.88885 0.00056 0.00000 0.03066 0.03078 -1.85807 D86 1.21469 0.00059 0.00000 0.03137 0.03148 1.24617 D87 0.14467 -0.00003 0.00000 0.00343 0.00335 0.14802 D88 -3.03498 0.00000 0.00000 0.00414 0.00405 -3.03093 D89 2.61569 0.00044 0.00000 0.02339 0.02343 2.63912 D90 -0.56396 0.00047 0.00000 0.02410 0.02413 -0.53982 D91 -0.14697 0.00013 0.00000 -0.00595 -0.00590 -0.15286 D92 3.02982 0.00010 0.00000 -0.00686 -0.00679 3.02303 Item Value Threshold Converged? Maximum Force 0.002864 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.204954 0.001800 NO RMS Displacement 0.043594 0.001200 NO Predicted change in Energy=-2.178688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203690 -1.403747 0.070503 2 6 0 -1.343337 1.339116 0.108673 3 6 0 -2.204169 0.635651 -0.721414 4 6 0 -2.190727 -0.766984 -0.690602 5 1 0 -1.140998 -2.489138 0.035667 6 1 0 -1.219372 2.410845 -0.025041 7 1 0 -2.745784 1.152834 -1.510330 8 1 0 -2.739880 -1.325982 -1.444844 9 6 0 -0.945225 0.758136 1.440844 10 1 0 -0.038326 1.231889 1.827934 11 1 0 -1.740731 1.037098 2.147287 12 6 0 -0.810262 -0.791436 1.408230 13 1 0 -1.472326 -1.233144 2.162609 14 1 0 0.197866 -1.100635 1.692622 15 6 0 1.756816 0.769866 -0.343329 16 6 0 0.637390 0.419768 -1.218123 17 6 0 0.436635 -0.969723 -1.138298 18 6 0 1.543479 -1.496153 -0.277184 19 8 0 2.222645 -0.422433 0.267520 20 1 0 0.351698 1.060496 -2.039221 21 1 0 0.132019 -1.585556 -1.974940 22 8 0 2.280545 1.824076 -0.097842 23 8 0 1.829855 -2.635432 -0.021867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746681 0.000000 3 C 2.405667 1.387422 0.000000 4 C 1.399639 2.406775 1.403038 0.000000 5 H 1.087758 3.834293 3.386416 2.143645 0.000000 6 H 3.815820 1.087129 2.146176 3.388967 4.900986 7 H 3.378341 2.150053 1.087756 2.160033 4.269591 8 H 2.159213 3.386221 2.158319 1.087625 2.470075 9 C 2.572621 1.506888 2.505055 2.901780 3.543676 10 H 3.375384 2.161113 3.397874 3.869282 4.274828 11 H 3.249488 2.098829 2.933492 3.392760 4.153668 12 C 1.522900 2.551915 2.918036 2.512245 2.208055 13 H 2.116171 3.294209 3.513627 2.978962 2.492224 14 H 2.165065 3.291897 3.822568 3.390642 2.542833 15 C 3.696004 3.184227 3.981252 4.250365 4.377451 16 C 2.894018 2.555164 2.892712 3.112058 3.632684 17 C 2.083325 3.170800 3.118472 2.672933 2.485105 18 C 2.770625 4.064645 4.334373 3.827126 2.879290 19 O 3.569533 3.980517 4.657705 4.529301 3.954634 20 H 3.597591 2.750313 2.906814 3.409162 4.374152 21 H 2.449696 3.882245 3.458737 2.777541 2.545501 22 O 4.752586 3.662015 4.681224 5.201656 5.507141 23 O 3.275359 5.087555 5.240486 4.483679 2.975009 6 7 8 9 10 6 H 0.000000 7 H 2.473582 0.000000 8 H 4.276875 2.479687 0.000000 9 C 2.226077 3.479544 3.986418 0.000000 10 H 2.493656 4.298905 4.955015 1.093959 0.000000 11 H 2.622595 3.794955 4.414277 1.099869 1.743018 12 C 3.532172 4.005548 3.485569 1.555780 2.205875 13 H 4.257751 4.561256 3.824791 2.182653 2.871367 14 H 4.158055 4.899193 4.304048 2.196606 2.348354 15 C 3.413475 4.667115 5.081948 3.237968 2.854888 16 C 2.972439 3.473994 3.808543 3.112758 3.224065 17 C 3.925550 3.843364 3.211097 3.398089 3.724409 18 C 4.791821 5.189947 4.442922 3.771881 3.791549 19 O 4.467721 5.507041 5.326843 3.578524 3.206816 20 H 2.889399 3.143668 3.950496 3.726162 3.890551 21 H 4.647535 3.999549 2.931926 4.280295 4.735913 22 O 3.549509 5.263997 6.077989 3.729527 3.071882 23 O 5.895990 6.123965 4.962056 4.621351 4.676327 11 12 13 14 15 11 H 0.000000 12 C 2.180714 0.000000 13 H 2.286104 1.096595 0.000000 14 H 2.921435 1.092156 1.740111 0.000000 15 C 4.302025 3.477860 4.551827 3.173988 0.000000 16 C 4.166838 3.234260 4.314205 3.313192 1.463198 17 C 4.423045 2.841011 3.822239 2.843986 2.324010 18 C 4.804316 2.979487 3.888038 2.418108 2.277000 19 O 4.622998 3.261275 4.231008 2.567218 1.418347 20 H 4.680348 4.082245 5.122814 4.315184 2.221458 21 H 5.232424 3.600606 4.451677 3.700068 3.293954 22 O 4.672323 4.319982 5.342309 4.012138 1.202462 23 O 5.562534 3.523594 4.200326 2.821075 3.421217 16 17 18 19 20 16 C 0.000000 17 C 1.406186 0.000000 18 C 2.318861 1.497915 0.000000 19 O 2.330123 2.337880 1.382333 0.000000 20 H 1.079979 2.222761 3.325894 3.319726 0.000000 21 H 2.202158 1.082595 2.209658 3.279055 2.655934 22 O 2.434557 3.505405 3.405782 2.276762 2.841207 23 O 3.491024 2.441734 1.202146 2.266141 4.462572 21 22 23 21 H 0.000000 22 O 4.445813 0.000000 23 O 2.792737 4.482868 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140185 -1.403447 0.110085 2 6 0 -1.741316 1.276399 0.073704 3 6 0 -2.433688 0.422624 -0.772835 4 6 0 -2.185602 -0.956703 -0.706318 5 1 0 -0.894115 -2.462996 0.105075 6 1 0 -1.793801 2.351082 -0.081699 7 1 0 -3.019117 0.826461 -1.595879 8 1 0 -2.598754 -1.613989 -1.468032 9 6 0 -1.310559 0.795093 1.435139 10 1 0 -0.514481 1.422404 1.846828 11 1 0 -2.172236 0.947888 2.101381 12 6 0 -0.915249 -0.709580 1.446938 13 1 0 -1.526282 -1.243480 2.184577 14 1 0 0.116925 -0.838482 1.779814 15 6 0 1.427384 1.232342 -0.237259 16 6 0 0.422843 0.682190 -1.147850 17 6 0 0.455618 -0.719581 -1.041428 18 6 0 1.595991 -1.035531 -0.123021 19 8 0 2.059783 0.147236 0.421775 20 1 0 0.070048 1.250529 -1.995719 21 1 0 0.296494 -1.392936 -1.874066 22 8 0 1.754677 2.364224 0.002822 23 8 0 2.058527 -2.105125 0.172251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987471 0.8329771 0.6483221 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.5308288435 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001983 -0.006773 0.002159 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676625278 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472827 -0.001805033 0.002827126 2 6 0.000039817 -0.003175181 -0.004580014 3 6 0.000727706 0.001708544 0.001907464 4 6 -0.000551248 0.001175381 -0.001855915 5 1 0.000757022 -0.000335949 -0.000624982 6 1 0.000518318 -0.000077337 -0.000185564 7 1 -0.000028387 0.000002145 0.000021595 8 1 -0.000352320 -0.000032257 0.000264683 9 6 0.000475735 -0.000445243 0.000415800 10 1 0.001181874 0.000185903 -0.001788526 11 1 0.000187387 0.000319340 0.000000971 12 6 0.000214465 -0.000311087 0.000333403 13 1 -0.000577206 0.000425256 -0.000296359 14 1 -0.000427743 -0.000510237 0.000793914 15 6 0.000053000 0.001264010 0.001175634 16 6 -0.002008935 -0.002458177 0.000912075 17 6 0.003106146 0.003003006 -0.001312644 18 6 -0.001344901 -0.000807437 0.000084943 19 8 0.000173267 0.000644434 -0.000209441 20 1 -0.000540732 0.001510585 0.001842348 21 1 -0.001262067 -0.000315782 0.000518322 22 8 -0.000156945 0.000337017 -0.000059325 23 8 0.000288573 -0.000301903 -0.000185508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004580014 RMS 0.001257712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721731 RMS 0.000499456 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03055 0.00017 0.00090 0.00299 0.00653 Eigenvalues --- 0.00929 0.01048 0.01278 0.01421 0.01600 Eigenvalues --- 0.02002 0.02362 0.02596 0.02903 0.03032 Eigenvalues --- 0.03198 0.03373 0.03620 0.03779 0.03953 Eigenvalues --- 0.04101 0.04184 0.04566 0.04717 0.05000 Eigenvalues --- 0.05133 0.05613 0.06373 0.06773 0.07184 Eigenvalues --- 0.07765 0.08910 0.09908 0.10413 0.10751 Eigenvalues --- 0.13393 0.13927 0.14440 0.14890 0.18060 Eigenvalues --- 0.20462 0.21022 0.21904 0.22370 0.22632 Eigenvalues --- 0.23642 0.26058 0.29070 0.29576 0.29758 Eigenvalues --- 0.31631 0.32571 0.33402 0.33905 0.34107 Eigenvalues --- 0.34319 0.34335 0.34762 0.36145 0.36230 Eigenvalues --- 0.53019 0.93320 0.943571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D71 1 0.62695 0.48293 -0.13541 0.13046 -0.12834 D27 D7 A51 D79 D8 1 0.12291 0.12099 0.11343 -0.11181 0.10881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 -0.07464 -0.00041 -0.03055 2 R2 0.00230 -0.01075 -0.00310 0.00017 3 R3 0.02431 -0.01820 -0.00216 0.00090 4 R4 -0.34445 0.62695 -0.00309 0.00299 5 R5 0.06159 -0.05970 0.00025 0.00653 6 R6 0.00256 0.00099 -0.00035 0.00929 7 R7 0.02286 -0.00823 -0.00054 0.01048 8 R8 -0.57715 0.48293 0.00006 0.01278 9 R9 -0.03409 0.05130 -0.00009 0.01421 10 R10 -0.00056 -0.00030 -0.00019 0.01600 11 R11 -0.00050 0.00099 0.00038 0.02002 12 R12 0.01597 -0.00458 -0.00002 0.02362 13 R13 -0.00285 0.00102 -0.00010 0.02596 14 R14 0.00187 0.00508 -0.00071 0.02903 15 R15 -0.00753 0.04677 0.00002 0.03032 16 R16 -0.00118 0.00281 -0.00020 0.03198 17 R17 0.00147 -0.00315 0.00044 0.03373 18 R18 0.02434 -0.00721 -0.00033 0.03620 19 R19 -0.01139 -0.01459 -0.00017 0.03779 20 R20 -0.00209 0.00127 -0.00033 0.03953 21 R21 0.06526 -0.07898 0.00004 0.04101 22 R22 0.01471 -0.00325 0.00021 0.04184 23 R23 0.01177 -0.00697 0.00006 0.04566 24 R24 0.00551 -0.00557 -0.00013 0.04717 25 R25 0.00597 0.00227 0.00047 0.05000 26 R26 -0.00196 0.00149 0.00030 0.05133 27 A1 -0.02073 0.02986 -0.00031 0.05613 28 A2 -0.02047 0.03464 0.00027 0.06373 29 A3 0.00421 -0.04541 0.00018 0.06773 30 A4 -0.02111 0.03111 -0.00038 0.07184 31 A5 0.05331 -0.08867 -0.00014 0.07765 32 A6 0.05358 -0.03547 0.00034 0.08910 33 A7 -0.01603 0.00947 -0.00024 0.09908 34 A8 -0.01853 0.02188 -0.00031 0.10413 35 A9 0.04827 -0.05566 0.00015 0.10751 36 A10 -0.01661 0.00489 -0.00051 0.13393 37 A11 0.02730 -0.01836 -0.00114 0.13927 38 A12 0.07120 -0.02887 0.00095 0.14440 39 A13 -0.02110 0.01944 0.00091 0.14890 40 A14 0.00745 -0.00276 0.00025 0.18060 41 A15 0.02106 -0.01764 -0.00032 0.20462 42 A16 -0.01989 0.01514 0.00054 0.21022 43 A17 0.01301 -0.01057 -0.00201 0.21904 44 A18 0.02465 -0.01283 -0.00221 0.22370 45 A19 0.00176 -0.01261 -0.00050 0.22632 46 A20 0.00323 -0.00390 -0.00096 0.23642 47 A21 -0.01870 0.01359 0.00049 0.26058 48 A22 0.00668 0.00213 0.00064 0.29070 49 A23 -0.00081 0.00769 0.00047 0.29576 50 A24 0.01028 -0.00841 0.00017 0.29758 51 A25 -0.04475 0.04759 0.00007 0.31631 52 A26 -0.01714 0.01347 0.00040 0.32571 53 A27 0.00979 -0.01344 0.00003 0.33402 54 A28 -0.00419 0.00531 0.00007 0.33905 55 A29 0.00257 -0.00899 0.00034 0.34107 56 A30 0.00591 0.00590 0.00014 0.34319 57 A31 0.00497 -0.00472 0.00020 0.34335 58 A32 0.00714 -0.00642 -0.00002 0.34762 59 A33 -0.01099 0.00184 0.00002 0.36145 60 A34 0.00385 0.00459 0.00015 0.36230 61 A35 0.01301 -0.04274 -0.00027 0.53019 62 A36 0.03736 0.03469 -0.00009 0.93320 63 A37 0.10331 -0.09299 0.00052 0.94357 64 A38 -0.01211 0.02172 0.000001000.00000 65 A39 -0.02084 -0.00596 0.000001000.00000 66 A40 -0.03573 0.02877 0.000001000.00000 67 A41 -0.00340 -0.07880 0.000001000.00000 68 A42 0.02669 0.00778 0.000001000.00000 69 A43 0.08746 -0.02314 0.000001000.00000 70 A44 -0.01039 -0.00380 0.000001000.00000 71 A45 -0.05935 0.03928 0.000001000.00000 72 A46 -0.00862 0.03387 0.000001000.00000 73 A47 0.00871 0.00410 0.000001000.00000 74 A48 -0.00282 0.00436 0.000001000.00000 75 A49 -0.00569 -0.00842 0.000001000.00000 76 A50 0.01169 -0.01580 0.000001000.00000 77 A51 -0.12263 0.11343 0.000001000.00000 78 D1 -0.02080 0.07890 0.000001000.00000 79 D2 0.05001 0.04583 0.000001000.00000 80 D3 0.09758 -0.10234 0.000001000.00000 81 D4 0.16839 -0.13541 0.000001000.00000 82 D5 0.03832 -0.04369 0.000001000.00000 83 D6 0.10912 -0.07676 0.000001000.00000 84 D7 -0.12760 0.12099 0.000001000.00000 85 D8 -0.12809 0.10881 0.000001000.00000 86 D9 -0.11895 0.09853 0.000001000.00000 87 D10 -0.01394 -0.05273 0.000001000.00000 88 D11 -0.01443 -0.06491 0.000001000.00000 89 D12 -0.00529 -0.07519 0.000001000.00000 90 D13 -0.09665 0.05758 0.000001000.00000 91 D14 -0.09714 0.04539 0.000001000.00000 92 D15 -0.08801 0.03511 0.000001000.00000 93 D16 -0.01039 0.01867 0.000001000.00000 94 D17 -0.01057 -0.00851 0.000001000.00000 95 D18 0.00937 0.02234 0.000001000.00000 96 D19 -0.01728 0.01549 0.000001000.00000 97 D20 -0.01745 -0.01170 0.000001000.00000 98 D21 0.00249 0.01916 0.000001000.00000 99 D22 -0.00679 0.00900 0.000001000.00000 100 D23 -0.00697 -0.01819 0.000001000.00000 101 D24 0.01297 0.01267 0.000001000.00000 102 D25 0.03753 0.00613 0.000001000.00000 103 D26 -0.00795 0.01368 0.000001000.00000 104 D27 -0.12931 0.12291 0.000001000.00000 105 D28 -0.17478 0.13046 0.000001000.00000 106 D29 -0.02043 0.05883 0.000001000.00000 107 D30 -0.06590 0.06638 0.000001000.00000 108 D31 0.07392 -0.08278 0.000001000.00000 109 D32 0.08448 -0.08866 0.000001000.00000 110 D33 0.08848 -0.09373 0.000001000.00000 111 D34 -0.08871 0.03194 0.000001000.00000 112 D35 -0.07814 0.02606 0.000001000.00000 113 D36 -0.07415 0.02100 0.000001000.00000 114 D37 -0.02077 -0.00457 0.000001000.00000 115 D38 -0.01020 -0.01045 0.000001000.00000 116 D39 -0.00621 -0.01552 0.000001000.00000 117 D40 -0.02079 -0.01208 0.000001000.00000 118 D41 -0.01826 0.00809 0.000001000.00000 119 D42 -0.02343 0.01854 0.000001000.00000 120 D43 -0.01848 -0.00691 0.000001000.00000 121 D44 -0.01594 0.01326 0.000001000.00000 122 D45 -0.02111 0.02371 0.000001000.00000 123 D46 -0.02956 0.00136 0.000001000.00000 124 D47 -0.02702 0.02153 0.000001000.00000 125 D48 -0.03219 0.03198 0.000001000.00000 126 D49 0.03461 -0.02164 0.000001000.00000 127 D50 -0.03395 0.01094 0.000001000.00000 128 D51 0.07838 -0.02749 0.000001000.00000 129 D52 0.00982 0.00509 0.000001000.00000 130 D53 0.08164 -0.03889 0.000001000.00000 131 D54 0.07329 -0.02944 0.000001000.00000 132 D55 0.05746 -0.02467 0.000001000.00000 133 D56 0.03635 -0.02959 0.000001000.00000 134 D57 0.03323 -0.01507 0.000001000.00000 135 D58 0.02223 -0.00739 0.000001000.00000 136 D59 0.04956 -0.02970 0.000001000.00000 137 D60 0.04645 -0.01518 0.000001000.00000 138 D61 0.03544 -0.00750 0.000001000.00000 139 D62 0.03564 -0.03164 0.000001000.00000 140 D63 0.03253 -0.01712 0.000001000.00000 141 D64 0.02152 -0.00944 0.000001000.00000 142 D65 0.03853 -0.04435 0.000001000.00000 143 D66 0.04386 0.03973 0.000001000.00000 144 D67 0.00135 0.01222 0.000001000.00000 145 D68 0.17000 -0.09946 0.000001000.00000 146 D69 0.04193 0.01084 0.000001000.00000 147 D70 -0.00059 -0.01667 0.000001000.00000 148 D71 0.16807 -0.12834 0.000001000.00000 149 D72 -0.01921 -0.00933 0.000001000.00000 150 D73 -0.01754 0.01568 0.000001000.00000 151 D74 0.01476 -0.01080 0.000001000.00000 152 D75 -0.00941 0.01504 0.000001000.00000 153 D76 0.09218 -0.08596 0.000001000.00000 154 D77 0.04037 -0.03665 0.000001000.00000 155 D78 0.01620 -0.01081 0.000001000.00000 156 D79 0.11779 -0.11181 0.000001000.00000 157 D80 -0.13489 0.07241 0.000001000.00000 158 D81 -0.15906 0.09825 0.000001000.00000 159 D82 -0.05747 -0.00275 0.000001000.00000 160 D83 -0.03101 0.06486 0.000001000.00000 161 D84 0.16351 -0.06433 0.000001000.00000 162 D85 -0.03195 0.08994 0.000001000.00000 163 D86 -0.02626 0.09101 0.000001000.00000 164 D87 -0.02847 0.00584 0.000001000.00000 165 D88 -0.02278 0.00691 0.000001000.00000 166 D89 -0.14567 0.10250 0.000001000.00000 167 D90 -0.13998 0.10357 0.000001000.00000 168 D91 0.02758 0.00294 0.000001000.00000 169 D92 0.02231 0.00165 0.000001000.00000 RFO step: Lambda0=5.585084976D-06 Lambda=-4.42024498D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.04317980 RMS(Int)= 0.00081368 Iteration 2 RMS(Cart)= 0.00096478 RMS(Int)= 0.00022804 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00022804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 0.00176 0.00000 0.00649 0.00654 2.65147 R2 2.05557 0.00040 0.00000 -0.00088 -0.00088 2.05468 R3 2.87786 -0.00010 0.00000 -0.00719 -0.00701 2.87086 R4 3.93691 0.00115 0.00000 0.12064 0.12043 4.05735 R5 2.62185 -0.00233 0.00000 -0.01676 -0.01667 2.60518 R6 2.05438 0.00001 0.00000 0.00007 0.00007 2.05444 R7 2.84761 0.00108 0.00000 0.00941 0.00913 2.85674 R8 4.82856 -0.00272 0.00000 -0.18238 -0.18251 4.64605 R9 2.65136 -0.00015 0.00000 0.00065 0.00081 2.65217 R10 2.05556 0.00000 0.00000 0.00023 0.00023 2.05579 R11 2.05531 0.00001 0.00000 -0.00006 -0.00006 2.05525 R12 2.06728 0.00067 0.00000 0.00179 0.00170 2.06898 R13 2.07845 -0.00005 0.00000 -0.00076 -0.00076 2.07769 R14 2.94000 0.00009 0.00000 0.00408 0.00438 2.94437 R15 7.35208 -0.00173 0.00000 -0.17632 -0.17602 7.17605 R16 2.07226 -0.00003 0.00000 0.00065 0.00065 2.07291 R17 2.06388 -0.00005 0.00000 -0.00044 -0.00044 2.06344 R18 2.76504 0.00053 0.00000 0.00718 0.00715 2.77219 R19 2.68029 -0.00005 0.00000 -0.00955 -0.00967 2.67062 R20 2.27232 0.00022 0.00000 0.00002 0.00002 2.27234 R21 2.65731 -0.00115 0.00000 -0.02524 -0.02562 2.63169 R22 2.04087 0.00061 0.00000 0.00164 0.00132 2.04218 R23 2.83065 -0.00036 0.00000 -0.01058 -0.01048 2.82017 R24 2.04581 0.00013 0.00000 -0.00126 -0.00126 2.04455 R25 2.61223 0.00093 0.00000 0.01275 0.01271 2.62494 R26 2.27173 0.00032 0.00000 -0.00055 -0.00055 2.27118 A1 2.06825 0.00012 0.00000 0.00879 0.00856 2.07680 A2 2.06795 0.00010 0.00000 -0.00195 -0.00257 2.06538 A3 1.71626 -0.00060 0.00000 -0.01996 -0.01994 1.69632 A4 1.99812 0.00001 0.00000 0.01651 0.01647 2.01459 A5 1.71522 0.00039 0.00000 -0.00142 -0.00135 1.71386 A6 1.79518 -0.00017 0.00000 -0.01929 -0.01946 1.77572 A7 2.09095 -0.00029 0.00000 0.00786 0.00827 2.09921 A8 2.09135 0.00032 0.00000 -0.00008 -0.00056 2.09079 A9 1.55866 0.00080 0.00000 0.03578 0.03627 1.59493 A10 2.04733 -0.00006 0.00000 -0.00931 -0.00927 2.03805 A11 1.77465 -0.00060 0.00000 -0.03875 -0.03895 1.73570 A12 1.68659 -0.00008 0.00000 0.00796 0.00741 1.69400 A13 2.08037 0.00021 0.00000 -0.00179 -0.00169 2.07867 A14 2.09646 -0.00015 0.00000 0.00075 0.00060 2.09706 A15 2.08981 -0.00010 0.00000 -0.00276 -0.00290 2.08690 A16 2.06407 -0.00028 0.00000 0.00176 0.00192 2.06599 A17 2.09364 0.00032 0.00000 0.00046 0.00037 2.09401 A18 2.08719 -0.00001 0.00000 -0.00173 -0.00178 2.08541 A19 1.94429 0.00004 0.00000 -0.00380 -0.00438 1.93991 A20 1.85350 -0.00010 0.00000 0.00042 0.00057 1.85407 A21 1.96969 0.00015 0.00000 0.00122 0.00130 1.97099 A22 1.83639 0.00006 0.00000 0.00207 0.00217 1.83856 A23 1.94640 -0.00006 0.00000 0.00280 0.00328 1.94968 A24 1.90586 -0.00010 0.00000 -0.00279 -0.00304 1.90282 A25 1.27899 0.00001 0.00000 0.01493 0.01417 1.29316 A26 1.97846 -0.00057 0.00000 -0.00490 -0.00485 1.97361 A27 1.86122 0.00020 0.00000 -0.00088 -0.00082 1.86039 A28 1.93197 0.00024 0.00000 0.00329 0.00320 1.93517 A29 1.91176 0.00017 0.00000 -0.00009 -0.00028 1.91149 A30 1.93542 0.00013 0.00000 0.00389 0.00404 1.93945 A31 1.83809 -0.00015 0.00000 -0.00130 -0.00129 1.83680 A32 1.88349 -0.00052 0.00000 -0.00418 -0.00427 1.87922 A33 2.29835 -0.00007 0.00000 -0.00336 -0.00331 2.29503 A34 2.10135 0.00059 0.00000 0.00754 0.00758 2.10893 A35 1.76861 -0.00021 0.00000 -0.02917 -0.02914 1.73947 A36 1.78788 0.00022 0.00000 0.03167 0.03142 1.81930 A37 1.54706 -0.00047 0.00000 -0.01757 -0.01795 1.52911 A38 1.88779 0.00041 0.00000 0.00352 0.00377 1.89156 A39 2.11178 -0.00033 0.00000 -0.01053 -0.01129 2.10049 A40 2.20387 0.00011 0.00000 0.01309 0.01349 2.21736 A41 1.92965 0.00010 0.00000 -0.01701 -0.01726 1.91240 A42 1.74673 -0.00034 0.00000 -0.00341 -0.00328 1.74345 A43 1.67936 -0.00030 0.00000 -0.02639 -0.02597 1.65339 A44 1.84877 0.00034 0.00000 0.00679 0.00658 1.85535 A45 2.16325 -0.00002 0.00000 0.02050 0.02004 2.18329 A46 2.04010 0.00005 0.00000 0.00642 0.00580 2.04591 A47 1.89293 -0.00035 0.00000 -0.00422 -0.00410 1.88884 A48 2.25388 0.00021 0.00000 0.00848 0.00842 2.26230 A49 2.13577 0.00015 0.00000 -0.00419 -0.00426 2.13151 A50 1.89851 0.00013 0.00000 -0.00066 -0.00076 1.89775 A51 0.79110 -0.00012 0.00000 -0.00735 -0.00781 0.78329 D1 -3.05953 0.00038 0.00000 0.04505 0.04504 -3.01449 D2 -0.21274 0.00047 0.00000 0.04659 0.04662 -0.16612 D3 0.67162 -0.00003 0.00000 -0.00217 -0.00227 0.66935 D4 -2.76477 0.00006 0.00000 -0.00063 -0.00069 -2.76546 D5 -1.24115 0.00051 0.00000 0.03400 0.03387 -1.20727 D6 1.60564 0.00060 0.00000 0.03554 0.03545 1.64110 D7 -0.54024 -0.00004 0.00000 -0.02583 -0.02559 -0.56583 D8 1.56486 -0.00003 0.00000 -0.02950 -0.02940 1.53546 D9 -2.72773 0.00003 0.00000 -0.02988 -0.02978 -2.75751 D10 -3.11509 -0.00047 0.00000 -0.06901 -0.06895 3.09915 D11 -1.00999 -0.00046 0.00000 -0.07267 -0.07276 -1.08275 D12 0.98060 -0.00040 0.00000 -0.07305 -0.07314 0.90746 D13 1.32792 -0.00082 0.00000 -0.06302 -0.06265 1.26527 D14 -2.85017 -0.00082 0.00000 -0.06669 -0.06646 -2.91663 D15 -0.85957 -0.00076 0.00000 -0.06706 -0.06684 -0.92642 D16 1.08733 -0.00035 0.00000 -0.02278 -0.02246 1.06487 D17 3.03106 -0.00010 0.00000 -0.02253 -0.02236 3.00870 D18 -1.17901 -0.00020 0.00000 -0.02355 -0.02360 -1.20261 D19 -3.09143 -0.00028 0.00000 -0.01909 -0.01886 -3.11029 D20 -1.14770 -0.00003 0.00000 -0.01884 -0.01876 -1.16646 D21 0.92541 -0.00013 0.00000 -0.01985 -0.02001 0.90541 D22 -1.03954 -0.00019 0.00000 -0.00745 -0.00726 -1.04679 D23 0.90420 0.00006 0.00000 -0.00720 -0.00716 0.89704 D24 2.97731 -0.00004 0.00000 -0.00822 -0.00841 2.96890 D25 2.95761 -0.00020 0.00000 -0.01506 -0.01481 2.94280 D26 0.01097 0.00003 0.00000 0.00738 0.00752 0.01849 D27 -0.53889 -0.00033 0.00000 -0.02185 -0.02168 -0.56057 D28 2.79766 -0.00009 0.00000 0.00059 0.00066 2.79831 D29 1.15847 0.00006 0.00000 0.00795 0.00786 1.16633 D30 -1.78817 0.00029 0.00000 0.03039 0.03019 -1.75798 D31 2.81166 0.00029 0.00000 -0.00674 -0.00664 2.80502 D32 -1.48111 0.00032 0.00000 -0.00594 -0.00592 -1.48703 D33 0.60640 0.00022 0.00000 -0.00839 -0.00853 0.59787 D34 -0.67616 0.00012 0.00000 -0.01000 -0.00984 -0.68600 D35 1.31425 0.00015 0.00000 -0.00919 -0.00911 1.30514 D36 -2.88142 0.00005 0.00000 -0.01165 -0.01173 -2.89314 D37 1.18823 -0.00064 0.00000 -0.05292 -0.05309 1.13514 D38 -3.10453 -0.00061 0.00000 -0.05212 -0.05237 3.12628 D39 -1.01702 -0.00071 0.00000 -0.05457 -0.05498 -1.07200 D40 -2.91828 -0.00062 0.00000 -0.00827 -0.00825 -2.92653 D41 -0.96873 -0.00018 0.00000 -0.00416 -0.00457 -0.97330 D42 1.24654 -0.00016 0.00000 0.00914 0.00891 1.25545 D43 1.26468 -0.00044 0.00000 -0.02051 -0.02013 1.24454 D44 -3.06896 0.00000 0.00000 -0.01640 -0.01645 -3.08541 D45 -0.85369 0.00002 0.00000 -0.00310 -0.00297 -0.85666 D46 -0.82465 -0.00020 0.00000 -0.00338 -0.00309 -0.82773 D47 1.12490 0.00024 0.00000 0.00074 0.00059 1.12549 D48 -2.94301 0.00026 0.00000 0.01403 0.01407 -2.92894 D49 -0.12165 0.00047 0.00000 0.02899 0.02888 -0.09277 D50 -2.96956 0.00031 0.00000 0.02708 0.02693 -2.94262 D51 2.82575 0.00023 0.00000 0.00704 0.00707 2.83282 D52 -0.02216 0.00008 0.00000 0.00512 0.00513 -0.01703 D53 -0.61113 0.00067 0.00000 0.04510 0.04534 -0.56579 D54 -2.61218 0.00074 0.00000 0.04528 0.04556 -2.56662 D55 1.60686 0.00086 0.00000 0.04593 0.04619 1.65305 D56 -0.07200 0.00034 0.00000 0.03202 0.03194 -0.04006 D57 -2.14825 0.00033 0.00000 0.03636 0.03628 -2.11197 D58 2.11364 0.00033 0.00000 0.03574 0.03568 2.14932 D59 -2.27613 0.00021 0.00000 0.03390 0.03414 -2.24199 D60 1.93081 0.00021 0.00000 0.03824 0.03848 1.96929 D61 -0.09048 0.00021 0.00000 0.03762 0.03788 -0.05261 D62 1.98503 0.00023 0.00000 0.03145 0.03145 2.01648 D63 -0.09122 0.00023 0.00000 0.03579 0.03579 -0.05543 D64 -2.11251 0.00023 0.00000 0.03517 0.03519 -2.07733 D65 -1.61359 -0.00003 0.00000 -0.01384 -0.01447 -1.62805 D66 1.86772 0.00044 0.00000 0.02928 0.02897 1.89669 D67 -0.00456 0.00016 0.00000 0.00526 0.00527 0.00071 D68 -2.75236 -0.00034 0.00000 -0.01255 -0.01259 -2.76496 D69 -1.27348 0.00037 0.00000 0.03111 0.03088 -1.24260 D70 3.13743 0.00009 0.00000 0.00709 0.00718 -3.13858 D71 0.38962 -0.00040 0.00000 -0.01072 -0.01068 0.37894 D72 0.10034 -0.00019 0.00000 -0.00894 -0.00897 0.09137 D73 -3.04159 -0.00013 0.00000 -0.01053 -0.01064 -3.05224 D74 -0.06617 -0.00029 0.00000 0.00954 0.00949 -0.05668 D75 -1.94316 -0.00011 0.00000 0.01727 0.01731 -1.92585 D76 1.90741 -0.00063 0.00000 -0.02810 -0.02843 1.87898 D77 1.79276 -0.00030 0.00000 -0.00855 -0.00856 1.78420 D78 -0.08424 -0.00012 0.00000 -0.00082 -0.00074 -0.08497 D79 -2.51685 -0.00064 0.00000 -0.04619 -0.04648 -2.56333 D80 -1.76905 0.00011 0.00000 0.00349 0.00347 -1.76558 D81 2.63714 0.00029 0.00000 0.01122 0.01129 2.64844 D82 0.20453 -0.00023 0.00000 -0.03415 -0.03445 0.17008 D83 -1.29491 0.00102 0.00000 0.06616 0.06616 -1.22876 D84 2.31592 0.00039 0.00000 0.04870 0.04864 2.36456 D85 -1.85807 -0.00013 0.00000 0.01256 0.01277 -1.84530 D86 1.24617 0.00000 0.00000 0.01458 0.01482 1.26099 D87 0.14802 -0.00004 0.00000 -0.00512 -0.00521 0.14281 D88 -3.03093 0.00008 0.00000 -0.00309 -0.00316 -3.03409 D89 2.63912 0.00039 0.00000 0.04315 0.04303 2.68216 D90 -0.53982 0.00051 0.00000 0.04518 0.04508 -0.49474 D91 -0.15286 0.00014 0.00000 0.00890 0.00899 -0.14387 D92 3.02303 0.00003 0.00000 0.00671 0.00680 3.02983 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.177194 0.001800 NO RMS Displacement 0.043279 0.001200 NO Predicted change in Energy=-1.987746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239348 -1.431330 0.088692 2 6 0 -1.291311 1.311295 0.072267 3 6 0 -2.187785 0.630405 -0.723508 4 6 0 -2.210139 -0.772230 -0.680618 5 1 0 -1.171203 -2.515168 0.035291 6 1 0 -1.125605 2.375551 -0.075472 7 1 0 -2.721449 1.151884 -1.515176 8 1 0 -2.774331 -1.321798 -1.430632 9 6 0 -0.893523 0.740050 1.414183 10 1 0 0.042555 1.182565 1.770070 11 1 0 -1.661382 1.070136 2.128506 12 6 0 -0.832759 -0.816858 1.417246 13 1 0 -1.527817 -1.209312 2.169674 14 1 0 0.153174 -1.171562 1.724524 15 6 0 1.708918 0.804061 -0.313637 16 6 0 0.610556 0.425016 -1.209155 17 6 0 0.450817 -0.957051 -1.147531 18 6 0 1.553443 -1.468026 -0.281342 19 8 0 2.202942 -0.377758 0.283411 20 1 0 0.313486 1.079393 -2.016250 21 1 0 0.137555 -1.584350 -1.971507 22 8 0 2.188487 1.874758 -0.049903 23 8 0 1.868840 -2.600260 -0.030281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743167 0.000000 3 C 2.410385 1.378599 0.000000 4 C 1.403100 2.398366 1.403468 0.000000 5 H 1.087291 3.828527 3.391732 2.151686 0.000000 6 H 3.812117 1.087164 2.143295 3.383924 4.892186 7 H 3.382604 2.142587 1.087876 2.158735 4.272527 8 H 2.162526 3.375090 2.157581 1.087593 2.478524 9 C 2.567374 1.511720 2.501372 2.899769 3.546110 10 H 3.361957 2.162939 3.390757 3.860276 4.260974 11 H 3.255194 2.103148 2.933334 3.403914 4.180458 12 C 1.519192 2.558960 2.917790 2.510021 2.215536 13 H 2.112580 3.287631 3.491507 2.963237 2.527455 14 H 2.163918 3.313770 3.836670 3.395501 2.532343 15 C 3.721709 3.067179 3.922047 4.240092 4.408416 16 C 2.924478 2.458583 2.847587 3.109513 3.656226 17 C 2.147055 3.109391 3.108381 2.707924 2.541209 18 C 2.817437 3.992780 4.312275 3.848130 2.936061 19 O 3.605175 3.886809 4.616141 4.534341 4.001867 20 H 3.625715 2.644061 2.851163 3.403102 4.397043 21 H 2.482680 3.821444 3.445265 2.799572 2.570313 22 O 4.764397 3.527238 4.599339 5.172259 5.528673 23 O 3.322858 5.029646 5.232014 4.516936 3.041940 6 7 8 9 10 6 H 0.000000 7 H 2.473222 0.000000 8 H 4.269093 2.475691 0.000000 9 C 2.224365 3.477365 3.985176 0.000000 10 H 2.488742 4.293425 4.944813 1.094860 0.000000 11 H 2.617000 3.795635 4.430290 1.099464 1.744855 12 C 3.536304 4.005271 3.483544 1.558096 2.210962 13 H 4.248965 4.536312 3.811648 2.184744 2.889088 14 H 4.178191 4.915030 4.306724 2.201397 2.357165 15 C 3.249743 4.603567 5.085910 3.124446 2.694785 16 C 2.846767 3.424068 3.815478 3.040297 3.126066 17 C 3.839356 3.827014 3.258031 3.354069 3.641021 18 C 4.689645 5.163427 4.480165 3.706487 3.676508 19 O 4.334597 5.461167 5.348121 3.480838 3.051563 20 H 2.741830 3.076875 3.955159 3.652382 3.797403 21 H 4.568516 3.983606 2.973308 4.234248 4.654486 22 O 3.351813 5.174654 6.062503 3.595816 2.897664 23 O 5.807533 6.111812 5.015425 4.568894 4.570158 11 12 13 14 15 11 H 0.000000 12 C 2.180196 0.000000 13 H 2.283729 1.096939 0.000000 14 H 2.912220 1.091924 1.739344 0.000000 15 C 4.170586 3.476127 4.549391 3.236901 0.000000 16 C 4.088749 3.243978 4.319740 3.371162 1.466979 17 C 4.393551 2.871463 3.870721 2.895394 2.319421 18 C 4.752340 3.000530 3.945704 2.464172 2.277630 19 O 4.520373 3.270148 4.262398 2.628399 1.413230 20 H 4.591209 4.086385 5.113759 4.368740 2.218542 21 H 5.205053 3.607520 4.479230 3.719043 3.304878 22 O 4.496040 4.304097 5.314972 4.070768 1.202470 23 O 5.531242 3.546053 4.279231 2.839723 3.419834 16 17 18 19 20 16 C 0.000000 17 C 1.392631 0.000000 18 C 2.309433 1.492368 0.000000 19 O 2.325487 2.335191 1.389057 0.000000 20 H 1.080677 2.218251 3.322160 3.313876 0.000000 21 H 2.200559 1.081931 2.207923 3.287300 2.669921 22 O 2.436285 3.499061 3.410433 2.277089 2.831034 23 O 3.482142 2.441142 1.201857 2.269260 4.461283 21 22 23 21 H 0.000000 22 O 4.456940 0.000000 23 O 2.792450 4.486462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192168 -1.419247 0.136715 2 6 0 -1.649953 1.284194 0.054239 3 6 0 -2.408444 0.462466 -0.751982 4 6 0 -2.223833 -0.926775 -0.676814 5 1 0 -0.962207 -2.481628 0.110895 6 1 0 -1.639174 2.358298 -0.113421 7 1 0 -2.986898 0.883620 -1.571430 8 1 0 -2.674918 -1.568281 -1.430372 9 6 0 -1.216745 0.803911 1.420605 10 1 0 -0.369080 1.387617 1.794059 11 1 0 -2.048458 1.029196 2.103483 12 6 0 -0.925763 -0.726210 1.462110 13 1 0 -1.579575 -1.203697 2.202252 14 1 0 0.091095 -0.924156 1.807242 15 6 0 1.403504 1.222699 -0.228962 16 6 0 0.404008 0.667424 -1.148040 17 6 0 0.449155 -0.721610 -1.058779 18 6 0 1.585912 -1.046169 -0.147950 19 8 0 2.047252 0.139139 0.410341 20 1 0 0.040188 1.254946 -1.978893 21 1 0 0.260080 -1.403948 -1.876849 22 8 0 1.709827 2.357678 0.023866 23 8 0 2.057284 -2.113825 0.139066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1982034 0.8479726 0.6557352 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8935729224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001661 -0.004394 0.004910 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678091060 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005387423 0.002392086 -0.000714631 2 6 0.005877754 0.000926584 0.003136671 3 6 -0.004483830 -0.001850681 -0.002812654 4 6 0.003457589 -0.003175284 0.000727294 5 1 0.000358355 -0.000330546 -0.000206502 6 1 -0.000373795 0.000062197 -0.000006656 7 1 -0.000242804 -0.000144877 -0.000035253 8 1 -0.000137310 -0.000159586 0.000190343 9 6 -0.000254719 0.000203385 0.000327985 10 1 0.000216107 -0.000271865 -0.001539357 11 1 0.000415755 0.000307524 -0.000081962 12 6 0.000565664 0.000050677 0.000064901 13 1 -0.000550567 0.000499321 -0.000249350 14 1 0.000266048 -0.000580099 0.000493123 15 6 0.001662198 -0.000735238 0.000495109 16 6 -0.002145475 0.007594765 -0.000682357 17 6 0.003096269 -0.005261911 -0.001685794 18 6 -0.001129531 0.000105633 0.001535990 19 8 0.000050444 0.000386332 0.000026736 20 1 0.000275927 -0.000099504 0.001065180 21 1 -0.001273055 0.000207526 0.000280112 22 8 -0.000516997 -0.000032113 -0.000034224 23 8 0.000253393 -0.000094326 -0.000294701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007594765 RMS 0.001915877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005617322 RMS 0.000736105 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03055 -0.00013 0.00105 0.00377 0.00659 Eigenvalues --- 0.00928 0.01050 0.01278 0.01425 0.01600 Eigenvalues --- 0.02025 0.02393 0.02601 0.02926 0.03034 Eigenvalues --- 0.03197 0.03385 0.03618 0.03783 0.03957 Eigenvalues --- 0.04092 0.04196 0.04562 0.04733 0.04989 Eigenvalues --- 0.05143 0.05588 0.06367 0.06777 0.07188 Eigenvalues --- 0.07801 0.08912 0.09926 0.10407 0.10697 Eigenvalues --- 0.13449 0.13989 0.14461 0.14908 0.18078 Eigenvalues --- 0.20485 0.21036 0.22012 0.22631 0.22872 Eigenvalues --- 0.23727 0.26061 0.29074 0.29574 0.29757 Eigenvalues --- 0.31643 0.32601 0.33405 0.33906 0.34107 Eigenvalues --- 0.34320 0.34335 0.34762 0.36146 0.36233 Eigenvalues --- 0.53045 0.93321 0.943571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D71 1 0.62682 0.48332 -0.13593 0.13012 -0.12733 D27 D7 D79 A51 D8 1 0.12242 0.12112 -0.11367 0.11317 0.10923 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05267 -0.07484 -0.00020 -0.03055 2 R2 0.00257 -0.01071 -0.00220 -0.00013 3 R3 0.02440 -0.01608 -0.00126 0.00105 4 R4 -0.37691 0.62682 -0.00232 0.00377 5 R5 0.06690 -0.05893 0.00034 0.00659 6 R6 0.00262 0.00099 -0.00022 0.00928 7 R7 0.02115 -0.00773 -0.00034 0.01050 8 R8 -0.54509 0.48332 0.00004 0.01278 9 R9 -0.03560 0.05155 0.00003 0.01425 10 R10 -0.00062 -0.00031 -0.00005 0.01600 11 R11 -0.00050 0.00100 -0.00013 0.02025 12 R12 0.01358 -0.00148 0.00061 0.02393 13 R13 -0.00274 0.00100 -0.00040 0.02601 14 R14 0.00101 0.00522 0.00016 0.02926 15 R15 0.03290 0.04383 -0.00005 0.03034 16 R16 -0.00136 0.00281 -0.00057 0.03197 17 R17 0.00163 -0.00310 -0.00033 0.03385 18 R18 0.02312 -0.00730 -0.00002 0.03618 19 R19 -0.00891 -0.01451 0.00020 0.03783 20 R20 -0.00216 0.00128 0.00024 0.03957 21 R21 0.07235 -0.07885 -0.00024 0.04092 22 R22 0.01297 -0.00092 -0.00066 0.04196 23 R23 0.01441 -0.00700 0.00046 0.04562 24 R24 0.00596 -0.00558 0.00089 0.04733 25 R25 0.00375 0.00250 0.00016 0.04989 26 R26 -0.00189 0.00150 -0.00048 0.05143 27 A1 -0.02113 0.02653 -0.00054 0.05588 28 A2 -0.02033 0.03386 -0.00015 0.06367 29 A3 0.01099 -0.04512 0.00041 0.06777 30 A4 -0.02221 0.02780 -0.00026 0.07188 31 A5 0.05393 -0.08749 0.00168 0.07801 32 A6 0.05717 -0.03586 0.00019 0.08912 33 A7 -0.01847 0.00936 0.00092 0.09926 34 A8 -0.02155 0.02339 -0.00033 0.10407 35 A9 0.04306 -0.05631 -0.00029 0.10697 36 A10 -0.01293 0.00395 0.00206 0.13449 37 A11 0.03761 -0.01833 0.00195 0.13989 38 A12 0.06933 -0.02830 -0.00037 0.14461 39 A13 -0.02136 0.01977 -0.00053 0.14908 40 A14 0.00798 -0.00298 0.00048 0.18078 41 A15 0.02288 -0.01784 0.00032 0.20485 42 A16 -0.02098 0.01626 -0.00080 0.21036 43 A17 0.01340 -0.01110 0.00155 0.22012 44 A18 0.02573 -0.01331 -0.00007 0.22631 45 A19 0.00119 -0.01203 0.00618 0.22872 46 A20 0.00340 -0.00367 0.00304 0.23727 47 A21 -0.01758 0.01207 0.00138 0.26061 48 A22 0.00727 0.00121 -0.00109 0.29074 49 A23 -0.00240 0.00901 0.00035 0.29574 50 A24 0.01061 -0.00809 0.00006 0.29757 51 A25 -0.04933 0.04828 0.00034 0.31643 52 A26 -0.01864 0.01616 0.00229 0.32601 53 A27 0.01097 -0.01444 0.00063 0.33405 54 A28 -0.00438 0.00452 -0.00043 0.33906 55 A29 0.00312 -0.00956 0.00035 0.34107 56 A30 0.00597 0.00486 0.00043 0.34320 57 A31 0.00507 -0.00424 0.00020 0.34335 58 A32 0.00759 -0.00663 0.00018 0.34762 59 A33 -0.01019 0.00191 -0.00004 0.36146 60 A34 0.00260 0.00478 -0.00038 0.36233 61 A35 0.02259 -0.04459 0.00177 0.53045 62 A36 0.03025 0.03529 -0.00024 0.93321 63 A37 0.10817 -0.09249 0.00006 0.94357 64 A38 -0.01271 0.02210 0.000001000.00000 65 A39 -0.01427 -0.01098 0.000001000.00000 66 A40 -0.04193 0.03128 0.000001000.00000 67 A41 0.00103 -0.07954 0.000001000.00000 68 A42 0.03046 0.00664 0.000001000.00000 69 A43 0.09172 -0.02057 0.000001000.00000 70 A44 -0.01207 -0.00405 0.000001000.00000 71 A45 -0.06183 0.03593 0.000001000.00000 72 A46 -0.00761 0.03255 0.000001000.00000 73 A47 0.00937 0.00407 0.000001000.00000 74 A48 -0.00460 0.00437 0.000001000.00000 75 A49 -0.00460 -0.00840 0.000001000.00000 76 A50 0.01254 -0.01572 0.000001000.00000 77 A51 -0.12228 0.11317 0.000001000.00000 78 D1 -0.03189 0.07905 0.000001000.00000 79 D2 0.04103 0.04605 0.000001000.00000 80 D3 0.10014 -0.10292 0.000001000.00000 81 D4 0.17306 -0.13593 0.000001000.00000 82 D5 0.03242 -0.04369 0.000001000.00000 83 D6 0.10534 -0.07670 0.000001000.00000 84 D7 -0.12368 0.12112 0.000001000.00000 85 D8 -0.12357 0.10923 0.000001000.00000 86 D9 -0.11373 0.09853 0.000001000.00000 87 D10 0.00344 -0.05404 0.000001000.00000 88 D11 0.00355 -0.06593 0.000001000.00000 89 D12 0.01339 -0.07663 0.000001000.00000 90 D13 -0.08281 0.05751 0.000001000.00000 91 D14 -0.08270 0.04561 0.000001000.00000 92 D15 -0.07285 0.03491 0.000001000.00000 93 D16 -0.00606 0.01954 0.000001000.00000 94 D17 -0.00542 -0.00794 0.000001000.00000 95 D18 0.01490 0.02191 0.000001000.00000 96 D19 -0.01275 0.01573 0.000001000.00000 97 D20 -0.01211 -0.01175 0.000001000.00000 98 D21 0.00821 0.01811 0.000001000.00000 99 D22 -0.00362 0.00786 0.000001000.00000 100 D23 -0.00298 -0.01961 0.000001000.00000 101 D24 0.01734 0.01024 0.000001000.00000 102 D25 0.04307 0.00558 0.000001000.00000 103 D26 -0.00927 0.01328 0.000001000.00000 104 D27 -0.12696 0.12242 0.000001000.00000 105 D28 -0.17930 0.13012 0.000001000.00000 106 D29 -0.02401 0.05947 0.000001000.00000 107 D30 -0.07635 0.06717 0.000001000.00000 108 D31 0.07661 -0.08177 0.000001000.00000 109 D32 0.08766 -0.08830 0.000001000.00000 110 D33 0.09282 -0.09370 0.000001000.00000 111 D34 -0.08866 0.03199 0.000001000.00000 112 D35 -0.07760 0.02546 0.000001000.00000 113 D36 -0.07245 0.02006 0.000001000.00000 114 D37 -0.01046 -0.00370 0.000001000.00000 115 D38 0.00059 -0.01023 0.000001000.00000 116 D39 0.00575 -0.01563 0.000001000.00000 117 D40 -0.02070 -0.01021 0.000001000.00000 118 D41 -0.01794 0.00828 0.000001000.00000 119 D42 -0.02608 0.01924 0.000001000.00000 120 D43 -0.01564 -0.00567 0.000001000.00000 121 D44 -0.01288 0.01282 0.000001000.00000 122 D45 -0.02102 0.02378 0.000001000.00000 123 D46 -0.02879 0.00177 0.000001000.00000 124 D47 -0.02603 0.02026 0.000001000.00000 125 D48 -0.03417 0.03122 0.000001000.00000 126 D49 0.02912 -0.02169 0.000001000.00000 127 D50 -0.04137 0.01079 0.000001000.00000 128 D51 0.07931 -0.02751 0.000001000.00000 129 D52 0.00883 0.00498 0.000001000.00000 130 D53 0.07161 -0.03872 0.000001000.00000 131 D54 0.06303 -0.02931 0.000001000.00000 132 D55 0.04723 -0.02507 0.000001000.00000 133 D56 0.02835 -0.02916 0.000001000.00000 134 D57 0.02429 -0.01477 0.000001000.00000 135 D58 0.01276 -0.00668 0.000001000.00000 136 D59 0.04280 -0.02995 0.000001000.00000 137 D60 0.03874 -0.01555 0.000001000.00000 138 D61 0.02721 -0.00746 0.000001000.00000 139 D62 0.02882 -0.03169 0.000001000.00000 140 D63 0.02475 -0.01729 0.000001000.00000 141 D64 0.01323 -0.00920 0.000001000.00000 142 D65 0.04656 -0.04857 0.000001000.00000 143 D66 0.03883 0.03888 0.000001000.00000 144 D67 0.00024 0.01204 0.000001000.00000 145 D68 0.17661 -0.09862 0.000001000.00000 146 D69 0.03671 0.01016 0.000001000.00000 147 D70 -0.00187 -0.01668 0.000001000.00000 148 D71 0.17450 -0.12733 0.000001000.00000 149 D72 -0.01796 -0.00912 0.000001000.00000 150 D73 -0.01614 0.01593 0.000001000.00000 151 D74 0.01349 -0.01081 0.000001000.00000 152 D75 -0.01608 0.01653 0.000001000.00000 153 D76 0.10120 -0.08658 0.000001000.00000 154 D77 0.04665 -0.03790 0.000001000.00000 155 D78 0.01708 -0.01056 0.000001000.00000 156 D79 0.13436 -0.11367 0.000001000.00000 157 D80 -0.13653 0.07036 0.000001000.00000 158 D81 -0.16609 0.09770 0.000001000.00000 159 D82 -0.04882 -0.00541 0.000001000.00000 160 D83 -0.04405 0.06094 0.000001000.00000 161 D84 0.15944 -0.06720 0.000001000.00000 162 D85 -0.03777 0.09092 0.000001000.00000 163 D86 -0.03227 0.09203 0.000001000.00000 164 D87 -0.02841 0.00556 0.000001000.00000 165 D88 -0.02292 0.00667 0.000001000.00000 166 D89 -0.15877 0.10212 0.000001000.00000 167 D90 -0.15327 0.10323 0.000001000.00000 168 D91 0.02668 0.00303 0.000001000.00000 169 D92 0.02171 0.00174 0.000001000.00000 RFO step: Lambda0=1.340030750D-06 Lambda=-3.18967845D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.05427720 RMS(Int)= 0.00173043 Iteration 2 RMS(Cart)= 0.00205136 RMS(Int)= 0.00039771 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00039771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 -0.00325 0.00000 -0.03233 -0.03251 2.61897 R2 2.05468 0.00036 0.00000 0.00018 0.00018 2.05486 R3 2.87086 0.00059 0.00000 -0.00326 -0.00276 2.86810 R4 4.05735 0.00132 0.00000 0.12522 0.12498 4.18232 R5 2.60518 0.00562 0.00000 0.03615 0.03604 2.64122 R6 2.05444 0.00001 0.00000 0.00022 0.00022 2.05466 R7 2.85674 -0.00066 0.00000 -0.00984 -0.00991 2.84682 R8 4.64605 -0.00144 0.00000 -0.14826 -0.14845 4.49760 R9 2.65217 0.00101 0.00000 0.00139 0.00108 2.65325 R10 2.05579 0.00008 0.00000 -0.00026 -0.00026 2.05553 R11 2.05525 0.00002 0.00000 0.00046 0.00046 2.05571 R12 2.06898 -0.00011 0.00000 -0.00401 -0.00387 2.06512 R13 2.07769 -0.00025 0.00000 -0.00167 -0.00167 2.07601 R14 2.94437 0.00002 0.00000 0.00014 0.00104 2.94542 R15 7.17605 -0.00091 0.00000 -0.18666 -0.18645 6.98961 R16 2.07291 0.00000 0.00000 0.00087 0.00087 2.07378 R17 2.06344 0.00057 0.00000 0.00158 0.00158 2.06501 R18 2.77219 0.00063 0.00000 0.01101 0.01110 2.78329 R19 2.67062 0.00018 0.00000 -0.01390 -0.01430 2.65632 R20 2.27234 -0.00024 0.00000 0.00016 0.00016 2.27250 R21 2.63169 0.00453 0.00000 0.02474 0.02459 2.65628 R22 2.04218 -0.00043 0.00000 -0.00741 -0.00770 2.03448 R23 2.82017 0.00011 0.00000 -0.01504 -0.01487 2.80529 R24 2.04455 0.00004 0.00000 -0.00260 -0.00260 2.04195 R25 2.62494 0.00072 0.00000 0.00809 0.00775 2.63269 R26 2.27118 0.00009 0.00000 0.00003 0.00003 2.27121 A1 2.07680 -0.00055 0.00000 0.00914 0.00879 2.08559 A2 2.06538 0.00084 0.00000 0.01167 0.01102 2.07640 A3 1.69632 0.00032 0.00000 -0.00647 -0.00570 1.69063 A4 2.01459 -0.00017 0.00000 -0.00103 -0.00083 2.01376 A5 1.71386 0.00011 0.00000 -0.01422 -0.01438 1.69948 A6 1.77572 -0.00068 0.00000 -0.01705 -0.01760 1.75812 A7 2.09921 0.00037 0.00000 -0.00942 -0.00930 2.08991 A8 2.09079 -0.00050 0.00000 0.00131 0.00070 2.09149 A9 1.59493 0.00012 0.00000 0.03707 0.03782 1.63275 A10 2.03805 0.00007 0.00000 0.00346 0.00388 2.04193 A11 1.73570 -0.00049 0.00000 -0.03080 -0.03071 1.70499 A12 1.69400 0.00050 0.00000 0.00624 0.00522 1.69921 A13 2.07867 -0.00103 0.00000 -0.00744 -0.00776 2.07091 A14 2.09706 0.00068 0.00000 -0.00124 -0.00138 2.09568 A15 2.08690 0.00033 0.00000 0.00141 0.00123 2.08813 A16 2.06599 0.00058 0.00000 -0.00127 -0.00154 2.06445 A17 2.09401 -0.00031 0.00000 0.00461 0.00454 2.09854 A18 2.08541 -0.00011 0.00000 0.00377 0.00380 2.08920 A19 1.93991 -0.00027 0.00000 -0.01198 -0.01257 1.92734 A20 1.85407 0.00021 0.00000 0.00674 0.00717 1.86125 A21 1.97099 -0.00010 0.00000 -0.00271 -0.00336 1.96763 A22 1.83856 0.00000 0.00000 0.00084 0.00076 1.83932 A23 1.94968 0.00041 0.00000 0.00398 0.00498 1.95467 A24 1.90282 -0.00025 0.00000 0.00395 0.00379 1.90661 A25 1.29316 0.00032 0.00000 0.04029 0.03937 1.33253 A26 1.97361 0.00049 0.00000 -0.00273 -0.00360 1.97001 A27 1.86039 -0.00028 0.00000 -0.00549 -0.00533 1.85506 A28 1.93517 -0.00006 0.00000 0.00040 0.00066 1.93583 A29 1.91149 -0.00027 0.00000 -0.00903 -0.00898 1.90251 A30 1.93945 -0.00007 0.00000 0.01331 0.01370 1.95315 A31 1.83680 0.00014 0.00000 0.00284 0.00275 1.83955 A32 1.87922 0.00011 0.00000 0.00709 0.00723 1.88645 A33 2.29503 -0.00044 0.00000 -0.01086 -0.01099 2.28404 A34 2.10893 0.00033 0.00000 0.00373 0.00359 2.11253 A35 1.73947 0.00001 0.00000 -0.03669 -0.03637 1.70310 A36 1.81930 -0.00039 0.00000 0.01861 0.01777 1.83707 A37 1.52911 0.00049 0.00000 0.00703 0.00721 1.53632 A38 1.89156 -0.00057 0.00000 -0.01510 -0.01513 1.87644 A39 2.10049 0.00034 0.00000 0.01443 0.01373 2.11422 A40 2.21736 0.00019 0.00000 0.00454 0.00528 2.22264 A41 1.91240 -0.00035 0.00000 -0.02290 -0.02350 1.88890 A42 1.74345 0.00027 0.00000 -0.01326 -0.01332 1.73013 A43 1.65339 -0.00044 0.00000 -0.02588 -0.02512 1.62827 A44 1.85535 -0.00045 0.00000 0.00739 0.00692 1.86227 A45 2.18329 0.00028 0.00000 0.01159 0.01081 2.19410 A46 2.04591 0.00058 0.00000 0.02321 0.02226 2.06817 A47 1.88884 0.00016 0.00000 0.00018 0.00046 1.88930 A48 2.26230 -0.00009 0.00000 0.00596 0.00582 2.26812 A49 2.13151 -0.00006 0.00000 -0.00601 -0.00616 2.12535 A50 1.89775 0.00081 0.00000 0.00301 0.00274 1.90049 A51 0.78329 -0.00030 0.00000 -0.03684 -0.03809 0.74520 D1 -3.01449 -0.00041 0.00000 0.02017 0.02007 -2.99442 D2 -0.16612 0.00019 0.00000 0.04769 0.04771 -0.11841 D3 0.66935 -0.00059 0.00000 -0.01842 -0.01894 0.65042 D4 -2.76546 0.00001 0.00000 0.00910 0.00870 -2.75676 D5 -1.20727 -0.00023 0.00000 0.00201 0.00200 -1.20528 D6 1.64110 0.00037 0.00000 0.02954 0.02963 1.67073 D7 -0.56583 -0.00021 0.00000 -0.05679 -0.05665 -0.62248 D8 1.53546 -0.00043 0.00000 -0.07328 -0.07334 1.46213 D9 -2.75751 -0.00044 0.00000 -0.07275 -0.07270 -2.83021 D10 3.09915 -0.00025 0.00000 -0.09695 -0.09684 3.00231 D11 -1.08275 -0.00048 0.00000 -0.11345 -0.11353 -1.19628 D12 0.90746 -0.00049 0.00000 -0.11292 -0.11289 0.79457 D13 1.26527 0.00006 0.00000 -0.07076 -0.07045 1.19481 D14 -2.91663 -0.00017 0.00000 -0.08726 -0.08714 -3.00377 D15 -0.92642 -0.00018 0.00000 -0.08673 -0.08650 -1.01292 D16 1.06487 0.00062 0.00000 -0.03032 -0.02979 1.03508 D17 3.00870 0.00013 0.00000 -0.03555 -0.03527 2.97344 D18 -1.20261 0.00068 0.00000 -0.02042 -0.02047 -1.22309 D19 -3.11029 0.00015 0.00000 -0.02572 -0.02527 -3.13557 D20 -1.16646 -0.00034 0.00000 -0.03096 -0.03075 -1.19721 D21 0.90541 0.00021 0.00000 -0.01582 -0.01596 0.88945 D22 -1.04679 -0.00018 0.00000 -0.03596 -0.03500 -1.08180 D23 0.89704 -0.00067 0.00000 -0.04119 -0.04048 0.85656 D24 2.96890 -0.00013 0.00000 -0.02606 -0.02568 2.94322 D25 2.94280 -0.00001 0.00000 -0.02115 -0.02100 2.92180 D26 0.01849 0.00005 0.00000 0.01661 0.01660 0.03509 D27 -0.56057 -0.00016 0.00000 -0.03512 -0.03474 -0.59531 D28 2.79831 -0.00010 0.00000 0.00263 0.00285 2.80116 D29 1.16633 0.00044 0.00000 -0.00612 -0.00631 1.16002 D30 -1.75798 0.00050 0.00000 0.03164 0.03128 -1.72670 D31 2.80502 -0.00019 0.00000 -0.04658 -0.04637 2.75865 D32 -1.48703 -0.00020 0.00000 -0.04774 -0.04773 -1.53476 D33 0.59787 -0.00044 0.00000 -0.04005 -0.04034 0.55753 D34 -0.68600 -0.00026 0.00000 -0.06267 -0.06240 -0.74839 D35 1.30514 -0.00028 0.00000 -0.06383 -0.06376 1.24138 D36 -2.89314 -0.00051 0.00000 -0.05615 -0.05637 -2.94951 D37 1.13514 -0.00053 0.00000 -0.09373 -0.09383 1.04132 D38 3.12628 -0.00055 0.00000 -0.09489 -0.09519 3.03109 D39 -1.07200 -0.00079 0.00000 -0.08720 -0.08780 -1.15980 D40 -2.92653 0.00089 0.00000 0.00035 -0.00014 -2.92666 D41 -0.97330 0.00017 0.00000 -0.02305 -0.02399 -0.99729 D42 1.25545 0.00045 0.00000 -0.01362 -0.01348 1.24198 D43 1.24454 0.00054 0.00000 0.00619 0.00605 1.25060 D44 -3.08541 -0.00017 0.00000 -0.01721 -0.01780 -3.10321 D45 -0.85666 0.00011 0.00000 -0.00778 -0.00729 -0.86395 D46 -0.82773 0.00045 0.00000 0.00815 0.00773 -0.82000 D47 1.12549 -0.00026 0.00000 -0.01526 -0.01612 1.10937 D48 -2.92894 0.00002 0.00000 -0.00583 -0.00561 -2.93455 D49 -0.09277 0.00061 0.00000 0.06449 0.06436 -0.02841 D50 -2.94262 0.00005 0.00000 0.03695 0.03675 -2.90588 D51 2.83282 0.00059 0.00000 0.02663 0.02661 2.85943 D52 -0.01703 0.00003 0.00000 -0.00091 -0.00100 -0.01804 D53 -0.56579 0.00043 0.00000 0.04820 0.04853 -0.51726 D54 -2.56662 0.00032 0.00000 0.04555 0.04572 -2.52090 D55 1.65305 0.00040 0.00000 0.03823 0.03807 1.69112 D56 -0.04006 -0.00021 0.00000 0.07109 0.07084 0.03078 D57 -2.11197 0.00001 0.00000 0.08589 0.08578 -2.02619 D58 2.14932 0.00004 0.00000 0.08012 0.07993 2.22925 D59 -2.24199 -0.00009 0.00000 0.08619 0.08641 -2.15557 D60 1.96929 0.00012 0.00000 0.10099 0.10135 2.07064 D61 -0.05261 0.00015 0.00000 0.09522 0.09550 0.04289 D62 2.01648 -0.00018 0.00000 0.08045 0.08023 2.09671 D63 -0.05543 0.00004 0.00000 0.09525 0.09517 0.03974 D64 -2.07733 0.00007 0.00000 0.08948 0.08932 -1.98801 D65 -1.62805 -0.00001 0.00000 -0.05247 -0.05354 -1.68160 D66 1.89669 -0.00079 0.00000 -0.02090 -0.02087 1.87582 D67 0.00071 -0.00020 0.00000 -0.02186 -0.02179 -0.02108 D68 -2.76496 -0.00014 0.00000 -0.03158 -0.03183 -2.79679 D69 -1.24260 -0.00037 0.00000 -0.00304 -0.00301 -1.24560 D70 -3.13858 0.00022 0.00000 -0.00400 -0.00393 3.14068 D71 0.37894 0.00028 0.00000 -0.01371 -0.01397 0.36498 D72 0.09137 -0.00006 0.00000 0.00709 0.00711 0.09848 D73 -3.05224 -0.00044 0.00000 -0.00851 -0.00868 -3.06092 D74 -0.05668 0.00070 0.00000 0.04315 0.04292 -0.01376 D75 -1.92585 0.00074 0.00000 0.06436 0.06458 -1.86126 D76 1.87898 -0.00003 0.00000 -0.00547 -0.00549 1.87349 D77 1.78420 0.00034 0.00000 0.00470 0.00435 1.78854 D78 -0.08497 0.00038 0.00000 0.02591 0.02601 -0.05896 D79 -2.56333 -0.00039 0.00000 -0.04392 -0.04406 -2.60739 D80 -1.76558 0.00030 0.00000 0.01752 0.01708 -1.74850 D81 2.64844 0.00034 0.00000 0.03872 0.03875 2.68719 D82 0.17008 -0.00043 0.00000 -0.03110 -0.03133 0.13875 D83 -1.22876 -0.00018 0.00000 0.05243 0.05212 -1.17664 D84 2.36456 0.00006 0.00000 0.04459 0.04400 2.40856 D85 -1.84530 -0.00005 0.00000 0.00587 0.00639 -1.83891 D86 1.26099 0.00027 0.00000 0.01012 0.01053 1.27152 D87 0.14281 -0.00047 0.00000 -0.02199 -0.02228 0.12053 D88 -3.03409 -0.00014 0.00000 -0.01774 -0.01814 -3.05223 D89 2.68216 0.00014 0.00000 0.03684 0.03728 2.71943 D90 -0.49474 0.00047 0.00000 0.04109 0.04142 -0.45332 D91 -0.14387 0.00021 0.00000 0.00849 0.00871 -0.13516 D92 3.02983 -0.00008 0.00000 0.00434 0.00471 3.03453 Item Value Threshold Converged? Maximum Force 0.005617 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.270329 0.001800 NO RMS Displacement 0.054287 0.001200 NO Predicted change in Energy=-1.857204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281227 -1.448800 0.086992 2 6 0 -1.237138 1.281886 0.058254 3 6 0 -2.192790 0.615952 -0.714239 4 6 0 -2.224304 -0.787402 -0.683637 5 1 0 -1.197625 -2.530822 0.018857 6 1 0 -1.056983 2.342013 -0.102545 7 1 0 -2.730317 1.149215 -1.495181 8 1 0 -2.799489 -1.330057 -1.430679 9 6 0 -0.818110 0.711059 1.387930 10 1 0 0.163067 1.096289 1.676256 11 1 0 -1.518330 1.108158 2.135513 12 6 0 -0.865092 -0.846618 1.416548 13 1 0 -1.616666 -1.168102 2.148716 14 1 0 0.078445 -1.276711 1.761337 15 6 0 1.668602 0.847874 -0.298108 16 6 0 0.590566 0.450860 -1.219798 17 6 0 0.477354 -0.948952 -1.160309 18 6 0 1.552086 -1.425731 -0.254017 19 8 0 2.164954 -0.313508 0.318916 20 1 0 0.276449 1.098074 -2.020745 21 1 0 0.163437 -1.591358 -1.970471 22 8 0 2.111835 1.932209 -0.026266 23 8 0 1.885396 -2.546115 0.025528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731194 0.000000 3 C 2.395020 1.397671 0.000000 4 C 1.385898 2.409742 1.404041 0.000000 5 H 1.087384 3.813117 3.380824 2.141748 0.000000 6 H 3.802167 1.087281 2.154881 3.390213 4.876376 7 H 3.369394 2.158783 1.087739 2.159893 4.264285 8 H 2.150011 3.388231 2.160630 1.087834 2.471631 9 C 2.563574 1.506475 2.513544 2.917903 3.539518 10 H 3.330048 2.147778 3.390465 3.849276 4.213596 11 H 3.284919 2.103392 2.969554 3.469749 4.221997 12 C 1.517732 2.552237 2.905537 2.502348 2.213744 13 H 2.107609 3.242918 3.422174 2.921709 2.562987 14 H 2.163736 3.343303 3.856055 3.394109 2.497476 15 C 3.758258 2.959508 3.890669 4.239986 4.441994 16 C 2.969852 2.380026 2.833711 3.121579 3.690843 17 C 2.213191 3.066108 3.126911 2.748140 2.588107 18 C 2.853853 3.899804 4.290031 3.853980 2.976004 19 O 3.635772 3.766624 4.573974 4.527171 4.038992 20 H 3.654515 2.578172 2.834880 3.405385 4.416080 21 H 2.518041 3.785878 3.464411 2.829063 2.586989 22 O 4.791338 3.412578 4.553640 5.160478 5.556367 23 O 3.351921 4.940130 5.213207 4.526105 3.083066 6 7 8 9 10 6 H 0.000000 7 H 2.482388 0.000000 8 H 4.276022 2.481075 0.000000 9 C 2.222292 3.487240 4.004569 0.000000 10 H 2.490880 4.293307 4.931220 1.092814 0.000000 11 H 2.596949 3.827863 4.505994 1.098579 1.743030 12 C 3.537207 3.992565 3.475961 1.558649 2.213469 13 H 4.207413 4.459614 3.773243 2.178930 2.918584 14 H 4.225922 4.937527 4.298176 2.212346 2.376032 15 C 3.114404 4.568838 5.098033 3.007521 2.495288 16 C 2.745747 3.404673 3.835181 2.975284 2.997743 17 C 3.781997 3.847544 3.309991 3.305660 3.511109 18 C 4.585420 5.148768 4.508868 3.588828 3.466397 19 O 4.196462 5.421640 5.360983 3.330345 2.799545 20 H 2.646680 3.052782 3.963003 3.600959 3.698740 21 H 4.522165 4.013783 3.023010 4.188487 4.530129 22 O 3.196117 5.120276 6.061012 3.475016 2.719383 23 O 5.706819 6.105147 5.054452 4.446827 4.354127 11 12 13 14 15 11 H 0.000000 12 C 2.182838 0.000000 13 H 2.278421 1.097400 0.000000 14 H 2.894356 1.092758 1.742200 0.000000 15 C 4.018308 3.497278 4.565533 3.359133 0.000000 16 C 4.017163 3.279132 4.340484 3.483380 1.472853 17 C 4.367711 2.907374 3.922065 2.966912 2.321863 18 C 4.643048 2.994813 3.985033 2.501095 2.277015 19 O 4.346003 3.266524 4.287091 2.713275 1.405664 20 H 4.527231 4.110952 5.109192 4.470230 2.228939 21 H 5.193731 3.617238 4.507285 3.746014 3.318460 22 O 4.304701 4.320380 5.314527 4.198496 1.202555 23 O 5.421356 3.519717 4.321028 2.808824 3.416270 16 17 18 19 20 16 C 0.000000 17 C 1.405643 0.000000 18 C 2.319234 1.484497 0.000000 19 O 2.330364 2.332357 1.393161 0.000000 20 H 1.076602 2.229581 3.334392 3.321600 0.000000 21 H 2.217342 1.080552 2.214045 3.298524 2.692275 22 O 2.435811 3.501239 3.411884 2.272712 2.835908 23 O 3.494179 2.437154 1.201875 2.269089 4.478400 21 22 23 21 H 0.000000 22 O 4.471210 0.000000 23 O 2.803697 4.484345 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289689 -1.394209 0.124991 2 6 0 -1.517768 1.327128 0.083463 3 6 0 -2.390067 0.566514 -0.700148 4 6 0 -2.281910 -0.832865 -0.663110 5 1 0 -1.097519 -2.462708 0.063468 6 1 0 -1.441776 2.399390 -0.079809 7 1 0 -2.965867 1.040808 -1.491775 8 1 0 -2.788379 -1.432753 -1.416108 9 6 0 -1.064669 0.805490 1.422142 10 1 0 -0.131427 1.287708 1.723419 11 1 0 -1.812576 1.133245 2.157048 12 6 0 -0.956475 -0.748992 1.457723 13 1 0 -1.683555 -1.141404 2.179979 14 1 0 0.019768 -1.081586 1.818905 15 6 0 1.421974 1.184115 -0.226626 16 6 0 0.403417 0.678356 -1.162598 17 6 0 0.429489 -0.725557 -1.097933 18 6 0 1.532161 -1.089602 -0.173099 19 8 0 2.022020 0.080176 0.403576 20 1 0 0.038830 1.288264 -1.971400 21 1 0 0.193887 -1.398832 -1.909588 22 8 0 1.750540 2.308193 0.046561 23 8 0 1.971170 -2.170168 0.116991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967969 0.8635284 0.6643108 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2764398750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.007666 -0.006045 0.018919 Ang= -2.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678685499 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004275153 -0.005697433 0.005755569 2 6 -0.005449054 -0.004133910 -0.007731522 3 6 0.005489432 0.003978376 0.003443239 4 6 -0.003837901 0.004092240 -0.004248614 5 1 -0.000261707 -0.000337430 -0.000082090 6 1 -0.000711866 0.000156898 0.000892513 7 1 -0.000233764 0.000174583 0.000356105 8 1 -0.000019944 0.000285742 -0.000066866 9 6 0.000454143 -0.000204316 0.001830512 10 1 0.000258813 -0.000058550 0.000706579 11 1 0.000182013 -0.000131876 0.000165100 12 6 -0.001211440 0.000382848 -0.000040414 13 1 -0.000148352 -0.000172357 -0.000167860 14 1 0.000285424 0.000439571 0.000130761 15 6 0.000947290 0.000606941 -0.002042431 16 6 -0.002459210 -0.007607267 0.005037628 17 6 0.001785665 0.007220814 -0.001821993 18 6 -0.000447055 -0.000214224 0.000018588 19 8 0.000151969 0.000601761 -0.000205566 20 1 0.001326155 0.000939186 -0.001908403 21 1 -0.000783201 -0.000126440 -0.000021243 22 8 0.000190804 0.000425882 -0.000038350 23 8 0.000216634 -0.000621039 0.000038759 ------------------------------------------------------------------- Cartesian Forces: Max 0.007731522 RMS 0.002602775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007103786 RMS 0.000968771 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03059 -0.00255 0.00200 0.00536 0.00659 Eigenvalues --- 0.00932 0.01055 0.01281 0.01438 0.01599 Eigenvalues --- 0.02041 0.02457 0.02611 0.02924 0.03039 Eigenvalues --- 0.03246 0.03394 0.03618 0.03786 0.03962 Eigenvalues --- 0.04075 0.04216 0.04550 0.04746 0.04990 Eigenvalues --- 0.05180 0.05557 0.06357 0.06779 0.07190 Eigenvalues --- 0.07832 0.08908 0.09988 0.10393 0.10663 Eigenvalues --- 0.13461 0.14031 0.14490 0.14922 0.18083 Eigenvalues --- 0.20515 0.21051 0.22031 0.22612 0.23359 Eigenvalues --- 0.24137 0.26063 0.29072 0.29570 0.29757 Eigenvalues --- 0.31685 0.32658 0.33406 0.33907 0.34108 Eigenvalues --- 0.34320 0.34335 0.34763 0.36146 0.36235 Eigenvalues --- 0.53058 0.93321 0.943581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D71 1 0.63352 0.47588 -0.13568 0.13032 -0.12879 D27 D7 D79 A51 D90 1 0.12013 0.11791 -0.11641 0.10994 0.10554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06249 -0.07631 0.00064 -0.03059 2 R2 0.00256 -0.01073 0.00163 -0.00255 3 R3 0.02248 -0.01304 0.00013 0.00200 4 R4 -0.40930 0.63352 -0.00064 0.00536 5 R5 0.05821 -0.05877 0.00024 0.00659 6 R6 0.00260 0.00102 0.00000 0.00932 7 R7 0.02502 -0.00816 -0.00049 0.01055 8 R8 -0.51567 0.47588 0.00023 0.01281 9 R9 -0.03587 0.05033 0.00059 0.01438 10 R10 -0.00057 -0.00030 0.00009 0.01599 11 R11 -0.00062 0.00099 -0.00084 0.02041 12 R12 0.01243 0.00176 -0.00111 0.02457 13 R13 -0.00237 0.00091 -0.00125 0.02611 14 R14 0.00088 0.00580 -0.00033 0.02924 15 R15 0.07850 0.03000 0.00047 0.03039 16 R16 -0.00159 0.00286 0.00170 0.03246 17 R17 0.00129 -0.00304 0.00083 0.03394 18 R18 0.02045 -0.00697 0.00053 0.03618 19 R19 -0.00488 -0.01558 -0.00048 0.03786 20 R20 -0.00223 0.00131 -0.00069 0.03962 21 R21 0.06571 -0.07851 -0.00024 0.04075 22 R22 0.01369 0.00119 -0.00123 0.04216 23 R23 0.01799 -0.00739 -0.00025 0.04550 24 R24 0.00667 -0.00566 -0.00078 0.04746 25 R25 0.00279 0.00291 0.00114 0.04990 26 R26 -0.00193 0.00152 0.00177 0.05180 27 A1 -0.02204 0.02435 -0.00130 0.05557 28 A2 -0.02389 0.03417 0.00075 0.06357 29 A3 0.01411 -0.04619 0.00033 0.06779 30 A4 -0.01775 0.02383 -0.00123 0.07190 31 A5 0.05721 -0.08693 -0.00091 0.07832 32 A6 0.06073 -0.03688 0.00010 0.08908 33 A7 -0.01632 0.00774 -0.00165 0.09988 34 A8 -0.02443 0.02581 -0.00008 0.10393 35 A9 0.03483 -0.05334 -0.00100 0.10663 36 A10 -0.01390 0.00421 -0.00091 0.13461 37 A11 0.04502 -0.01924 -0.00188 0.14031 38 A12 0.06932 -0.02965 0.00156 0.14490 39 A13 -0.02073 0.02104 0.00101 0.14922 40 A14 0.00992 -0.00399 -0.00066 0.18083 41 A15 0.02415 -0.01875 -0.00097 0.20515 42 A16 -0.01997 0.01557 0.00112 0.21051 43 A17 0.01104 -0.01017 -0.00093 0.22031 44 A18 0.02428 -0.01263 -0.00043 0.22612 45 A19 0.00205 -0.01083 0.00486 0.23359 46 A20 0.00180 -0.00314 -0.00923 0.24137 47 A21 -0.01395 0.00885 -0.00027 0.26063 48 A22 0.00855 -0.00008 0.00088 0.29072 49 A23 -0.00504 0.01058 -0.00016 0.29570 50 A24 0.00871 -0.00670 -0.00016 0.29757 51 A25 -0.06118 0.05224 -0.00034 0.31685 52 A26 -0.02117 0.01943 -0.00254 0.32658 53 A27 0.01247 -0.01545 -0.00012 0.33406 54 A28 -0.00258 0.00284 0.00011 0.33907 55 A29 0.00629 -0.01107 0.00014 0.34108 56 A30 0.00359 0.00445 0.00015 0.34320 57 A31 0.00398 -0.00339 0.00038 0.34335 58 A32 0.00507 -0.00639 -0.00032 0.34763 59 A33 -0.00730 0.00164 0.00003 0.36146 60 A34 0.00233 0.00522 0.00054 0.36235 61 A35 0.03323 -0.04648 -0.00141 0.53058 62 A36 0.02494 0.03795 -0.00021 0.93321 63 A37 0.10699 -0.09220 0.00071 0.94358 64 A38 -0.00822 0.02187 0.000001000.00000 65 A39 -0.01468 -0.01516 0.000001000.00000 66 A40 -0.04583 0.03418 0.000001000.00000 67 A41 0.00662 -0.08003 0.000001000.00000 68 A42 0.03653 0.00302 0.000001000.00000 69 A43 0.09437 -0.01985 0.000001000.00000 70 A44 -0.01382 -0.00403 0.000001000.00000 71 A45 -0.05977 0.03212 0.000001000.00000 72 A46 -0.00878 0.03154 0.000001000.00000 73 A47 0.00857 0.00449 0.000001000.00000 74 A48 -0.00564 0.00448 0.000001000.00000 75 A49 -0.00281 -0.00893 0.000001000.00000 76 A50 0.01224 -0.01575 0.000001000.00000 77 A51 -0.11321 0.10994 0.000001000.00000 78 D1 -0.03845 0.08259 0.000001000.00000 79 D2 0.02962 0.05037 0.000001000.00000 80 D3 0.10521 -0.10346 0.000001000.00000 81 D4 0.17328 -0.13568 0.000001000.00000 82 D5 0.03187 -0.04155 0.000001000.00000 83 D6 0.09994 -0.07377 0.000001000.00000 84 D7 -0.11197 0.11791 0.000001000.00000 85 D8 -0.10830 0.10543 0.000001000.00000 86 D9 -0.09803 0.09435 0.000001000.00000 87 D10 0.02706 -0.06070 0.000001000.00000 88 D11 0.03074 -0.07318 0.000001000.00000 89 D12 0.04101 -0.08426 0.000001000.00000 90 D13 -0.06560 0.05152 0.000001000.00000 91 D14 -0.06192 0.03904 0.000001000.00000 92 D15 -0.05165 0.02796 0.000001000.00000 93 D16 0.00113 0.01793 0.000001000.00000 94 D17 0.00314 -0.00916 0.000001000.00000 95 D18 0.02040 0.01933 0.000001000.00000 96 D19 -0.00596 0.01374 0.000001000.00000 97 D20 -0.00395 -0.01334 0.000001000.00000 98 D21 0.01331 0.01514 0.000001000.00000 99 D22 0.00649 0.00513 0.000001000.00000 100 D23 0.00850 -0.02195 0.000001000.00000 101 D24 0.02576 0.00653 0.000001000.00000 102 D25 0.04750 0.00549 0.000001000.00000 103 D26 -0.01458 0.01568 0.000001000.00000 104 D27 -0.12014 0.12013 0.000001000.00000 105 D28 -0.18222 0.13032 0.000001000.00000 106 D29 -0.02279 0.05824 0.000001000.00000 107 D30 -0.08488 0.06842 0.000001000.00000 108 D31 0.08719 -0.08354 0.000001000.00000 109 D32 0.09922 -0.09067 0.000001000.00000 110 D33 0.10296 -0.09581 0.000001000.00000 111 D34 -0.07638 0.02861 0.000001000.00000 112 D35 -0.06435 0.02147 0.000001000.00000 113 D36 -0.06061 0.01634 0.000001000.00000 114 D37 0.01009 -0.00879 0.000001000.00000 115 D38 0.02212 -0.01592 0.000001000.00000 116 D39 0.02586 -0.02106 0.000001000.00000 117 D40 -0.02128 -0.01178 0.000001000.00000 118 D41 -0.01260 0.00492 0.000001000.00000 119 D42 -0.02221 0.01780 0.000001000.00000 120 D43 -0.01822 -0.00642 0.000001000.00000 121 D44 -0.00954 0.01028 0.000001000.00000 122 D45 -0.01915 0.02316 0.000001000.00000 123 D46 -0.02936 0.00013 0.000001000.00000 124 D47 -0.02067 0.01683 0.000001000.00000 125 D48 -0.03028 0.02972 0.000001000.00000 126 D49 0.01419 -0.01767 0.000001000.00000 127 D50 -0.05148 0.01402 0.000001000.00000 128 D51 0.07391 -0.02564 0.000001000.00000 129 D52 0.00824 0.00604 0.000001000.00000 130 D53 0.05863 -0.03488 0.000001000.00000 131 D54 0.05096 -0.02602 0.000001000.00000 132 D55 0.03795 -0.02356 0.000001000.00000 133 D56 0.00956 -0.02213 0.000001000.00000 134 D57 0.00283 -0.00748 0.000001000.00000 135 D58 -0.00801 0.00092 0.000001000.00000 136 D59 0.02187 -0.02305 0.000001000.00000 137 D60 0.01514 -0.00839 0.000001000.00000 138 D61 0.00430 0.00001 0.000001000.00000 139 D62 0.00890 -0.02501 0.000001000.00000 140 D63 0.00218 -0.01035 0.000001000.00000 141 D64 -0.00867 -0.00195 0.000001000.00000 142 D65 0.06474 -0.05745 0.000001000.00000 143 D66 0.04316 0.03851 0.000001000.00000 144 D67 0.00576 0.00979 0.000001000.00000 145 D68 0.18725 -0.10090 0.000001000.00000 146 D69 0.03692 0.01063 0.000001000.00000 147 D70 -0.00048 -0.01809 0.000001000.00000 148 D71 0.18100 -0.12879 0.000001000.00000 149 D72 -0.01994 -0.00861 0.000001000.00000 150 D73 -0.01457 0.01596 0.000001000.00000 151 D74 0.00518 -0.00994 0.000001000.00000 152 D75 -0.03281 0.02082 0.000001000.00000 153 D76 0.10467 -0.08746 0.000001000.00000 154 D77 0.04874 -0.03889 0.000001000.00000 155 D78 0.01075 -0.00814 0.000001000.00000 156 D79 0.14823 -0.11641 0.000001000.00000 157 D80 -0.13809 0.06700 0.000001000.00000 158 D81 -0.17608 0.09776 0.000001000.00000 159 D82 -0.03860 -0.01052 0.000001000.00000 160 D83 -0.05404 0.06019 0.000001000.00000 161 D84 0.15566 -0.06798 0.000001000.00000 162 D85 -0.04079 0.09062 0.000001000.00000 163 D86 -0.03609 0.09195 0.000001000.00000 164 D87 -0.02346 0.00375 0.000001000.00000 165 D88 -0.01875 0.00507 0.000001000.00000 166 D89 -0.16948 0.10421 0.000001000.00000 167 D90 -0.16478 0.10554 0.000001000.00000 168 D91 0.02535 0.00348 0.000001000.00000 169 D92 0.02119 0.00203 0.000001000.00000 RFO step: Lambda0=1.353929153D-05 Lambda=-3.62038185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08038364 RMS(Int)= 0.00290512 Iteration 2 RMS(Cart)= 0.00397988 RMS(Int)= 0.00071032 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00071030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61897 0.00602 0.00000 0.05053 0.05080 2.66977 R2 2.05486 0.00032 0.00000 -0.00121 -0.00121 2.05364 R3 2.86810 -0.00059 0.00000 -0.00975 -0.00907 2.85902 R4 4.18232 0.00085 0.00000 0.07806 0.07811 4.26043 R5 2.64122 -0.00710 0.00000 -0.05175 -0.05185 2.58937 R6 2.05466 -0.00010 0.00000 0.00063 0.00063 2.05529 R7 2.84682 0.00231 0.00000 0.02010 0.01990 2.86672 R8 4.49760 0.00041 0.00000 -0.06046 -0.06164 4.43596 R9 2.65325 -0.00053 0.00000 0.00796 0.00815 2.66140 R10 2.05553 -0.00006 0.00000 0.00050 0.00050 2.05602 R11 2.05571 -0.00009 0.00000 -0.00077 -0.00077 2.05493 R12 2.06512 0.00021 0.00000 -0.00088 0.00034 2.06545 R13 2.07601 -0.00005 0.00000 -0.00107 -0.00107 2.07494 R14 2.94542 -0.00011 0.00000 0.00045 0.00069 2.94610 R15 6.98961 0.00097 0.00000 -0.07289 -0.07289 6.91671 R16 2.07378 0.00004 0.00000 0.00069 0.00069 2.07448 R17 2.06501 0.00012 0.00000 0.00112 0.00112 2.06613 R18 2.78329 -0.00020 0.00000 -0.00220 -0.00221 2.78107 R19 2.65632 -0.00053 0.00000 0.00179 0.00212 2.65844 R20 2.27250 0.00044 0.00000 -0.00038 -0.00038 2.27212 R21 2.65628 -0.00476 0.00000 -0.06181 -0.06261 2.59367 R22 2.03448 0.00083 0.00000 0.00674 0.00702 2.04150 R23 2.80529 0.00025 0.00000 0.00118 0.00098 2.80627 R24 2.04195 0.00032 0.00000 0.00124 0.00124 2.04319 R25 2.63269 0.00011 0.00000 0.01560 0.01586 2.64856 R26 2.27121 0.00065 0.00000 0.00012 0.00012 2.27133 A1 2.08559 0.00053 0.00000 0.01039 0.01037 2.09596 A2 2.07640 -0.00065 0.00000 -0.02913 -0.02948 2.04692 A3 1.69063 -0.00149 0.00000 -0.03545 -0.03543 1.65520 A4 2.01376 0.00031 0.00000 0.02864 0.02901 2.04277 A5 1.69948 0.00053 0.00000 0.00581 0.00585 1.70534 A6 1.75812 0.00065 0.00000 0.01066 0.00926 1.76738 A7 2.08991 -0.00080 0.00000 0.00056 0.00066 2.09057 A8 2.09149 0.00102 0.00000 0.01428 0.01404 2.10553 A9 1.63275 0.00048 0.00000 0.00433 0.00484 1.63759 A10 2.04193 -0.00039 0.00000 -0.02122 -0.02115 2.02079 A11 1.70499 0.00044 0.00000 0.01198 0.01235 1.71734 A12 1.69921 -0.00044 0.00000 0.00182 0.00068 1.69989 A13 2.07091 0.00107 0.00000 0.00221 0.00145 2.07237 A14 2.09568 -0.00070 0.00000 -0.00055 -0.00017 2.09551 A15 2.08813 -0.00032 0.00000 -0.00289 -0.00253 2.08560 A16 2.06445 -0.00091 0.00000 0.00498 0.00458 2.06903 A17 2.09854 0.00078 0.00000 0.00183 0.00196 2.10051 A18 2.08920 0.00009 0.00000 -0.00366 -0.00351 2.08570 A19 1.92734 0.00014 0.00000 -0.00367 -0.00368 1.92366 A20 1.86125 -0.00006 0.00000 0.00817 0.00827 1.86952 A21 1.96763 0.00015 0.00000 0.00314 0.00150 1.96913 A22 1.83932 0.00010 0.00000 -0.00061 -0.00093 1.83839 A23 1.95467 -0.00028 0.00000 -0.00842 -0.00717 1.94750 A24 1.90661 -0.00003 0.00000 0.00211 0.00269 1.90929 A25 1.33253 0.00005 0.00000 0.02349 0.02264 1.35517 A26 1.97001 -0.00064 0.00000 0.00193 -0.00027 1.96974 A27 1.85506 0.00028 0.00000 -0.01329 -0.01250 1.84256 A28 1.93583 0.00025 0.00000 0.00839 0.00896 1.94479 A29 1.90251 0.00027 0.00000 -0.00297 -0.00262 1.89988 A30 1.95315 -0.00007 0.00000 -0.00114 -0.00029 1.95286 A31 1.83955 -0.00002 0.00000 0.00644 0.00615 1.84570 A32 1.88645 -0.00014 0.00000 -0.01670 -0.01748 1.86897 A33 2.28404 -0.00002 0.00000 0.00616 0.00656 2.29060 A34 2.11253 0.00016 0.00000 0.01060 0.01098 2.12350 A35 1.70310 0.00104 0.00000 0.05705 0.05679 1.75990 A36 1.83707 0.00023 0.00000 0.00093 -0.00005 1.83702 A37 1.53632 -0.00053 0.00000 -0.00786 -0.00651 1.52982 A38 1.87644 0.00080 0.00000 0.02270 0.02084 1.89727 A39 2.11422 -0.00124 0.00000 -0.03861 -0.03967 2.07454 A40 2.22264 0.00014 0.00000 -0.00358 -0.00209 2.22056 A41 1.88890 0.00065 0.00000 0.02058 0.01995 1.90884 A42 1.73013 -0.00045 0.00000 0.00627 0.00623 1.73636 A43 1.62827 -0.00029 0.00000 -0.05785 -0.05741 1.57086 A44 1.86227 0.00040 0.00000 0.01014 0.00875 1.87102 A45 2.19410 -0.00021 0.00000 0.01063 0.01124 2.20534 A46 2.06817 -0.00016 0.00000 0.00024 0.00029 2.06846 A47 1.88930 -0.00026 0.00000 -0.00993 -0.01118 1.87812 A48 2.26812 0.00007 0.00000 0.00954 0.01010 2.27822 A49 2.12535 0.00020 0.00000 0.00085 0.00140 2.12675 A50 1.90049 -0.00080 0.00000 0.00074 -0.00005 1.90043 A51 0.74520 0.00016 0.00000 -0.04533 -0.04608 0.69912 D1 -2.99442 0.00047 0.00000 0.02656 0.02674 -2.96768 D2 -0.11841 0.00030 0.00000 0.03922 0.03934 -0.07908 D3 0.65042 -0.00001 0.00000 -0.00303 -0.00309 0.64732 D4 -2.75676 -0.00019 0.00000 0.00962 0.00950 -2.74726 D5 -1.20528 0.00032 0.00000 0.01448 0.01445 -1.19083 D6 1.67073 0.00015 0.00000 0.02714 0.02704 1.69777 D7 -0.62248 0.00065 0.00000 -0.06976 -0.06940 -0.69188 D8 1.46213 0.00080 0.00000 -0.08093 -0.08078 1.38134 D9 -2.83021 0.00105 0.00000 -0.07652 -0.07609 -2.90630 D10 3.00231 0.00011 0.00000 -0.09392 -0.09375 2.90855 D11 -1.19628 0.00026 0.00000 -0.10509 -0.10513 -1.30141 D12 0.79457 0.00051 0.00000 -0.10068 -0.10044 0.69413 D13 1.19481 -0.00094 0.00000 -0.11514 -0.11513 1.07969 D14 -3.00377 -0.00080 0.00000 -0.12631 -0.12651 -3.13028 D15 -1.01292 -0.00054 0.00000 -0.12191 -0.12182 -1.13474 D16 1.03508 -0.00060 0.00000 -0.06745 -0.06671 0.96837 D17 2.97344 -0.00015 0.00000 -0.04760 -0.04819 2.92525 D18 -1.22309 -0.00045 0.00000 -0.05894 -0.05882 -1.28191 D19 -3.13557 -0.00027 0.00000 -0.06339 -0.06256 3.08506 D20 -1.19721 0.00018 0.00000 -0.04354 -0.04403 -1.24124 D21 0.88945 -0.00012 0.00000 -0.05488 -0.05467 0.83478 D22 -1.08180 0.00036 0.00000 -0.02915 -0.02797 -1.10977 D23 0.85656 0.00081 0.00000 -0.00930 -0.00945 0.84711 D24 2.94322 0.00051 0.00000 -0.02064 -0.02009 2.92313 D25 2.92180 0.00053 0.00000 0.02394 0.02422 2.94602 D26 0.03509 0.00031 0.00000 0.02980 0.03001 0.06510 D27 -0.59531 -0.00007 0.00000 0.00019 0.00061 -0.59470 D28 2.80116 -0.00029 0.00000 0.00605 0.00640 2.80756 D29 1.16002 -0.00013 0.00000 0.00732 0.00681 1.16683 D30 -1.72670 -0.00035 0.00000 0.01318 0.01260 -1.71409 D31 2.75865 0.00038 0.00000 -0.08466 -0.08443 2.67423 D32 -1.53476 0.00053 0.00000 -0.08276 -0.08288 -1.61764 D33 0.55753 0.00053 0.00000 -0.07298 -0.07319 0.48435 D34 -0.74839 -0.00031 0.00000 -0.10345 -0.10292 -0.85131 D35 1.24138 -0.00016 0.00000 -0.10156 -0.10137 1.14001 D36 -2.94951 -0.00015 0.00000 -0.09177 -0.09168 -3.04119 D37 1.04132 -0.00014 0.00000 -0.09390 -0.09363 0.94769 D38 3.03109 0.00001 0.00000 -0.09200 -0.09208 2.93901 D39 -1.15980 0.00001 0.00000 -0.08222 -0.08239 -1.24219 D40 -2.92666 -0.00187 0.00000 -0.10703 -0.10640 -3.03307 D41 -0.99729 -0.00060 0.00000 -0.06316 -0.06365 -1.06094 D42 1.24198 -0.00058 0.00000 -0.06928 -0.06792 1.17406 D43 1.25060 -0.00121 0.00000 -0.11026 -0.11002 1.14057 D44 -3.10321 0.00006 0.00000 -0.06639 -0.06727 3.11270 D45 -0.86395 0.00008 0.00000 -0.07251 -0.07154 -0.93549 D46 -0.82000 -0.00080 0.00000 -0.09139 -0.09105 -0.91106 D47 1.10937 0.00046 0.00000 -0.04753 -0.04830 1.06107 D48 -2.93455 0.00048 0.00000 -0.05365 -0.05257 -2.98712 D49 -0.02841 0.00009 0.00000 0.03738 0.03720 0.00879 D50 -2.90588 0.00015 0.00000 0.02394 0.02387 -2.88200 D51 2.85943 0.00025 0.00000 0.03190 0.03179 2.89122 D52 -0.01804 0.00031 0.00000 0.01846 0.01846 0.00043 D53 -0.51726 0.00019 0.00000 0.03958 0.03875 -0.47851 D54 -2.52090 0.00014 0.00000 0.03211 0.03134 -2.48956 D55 1.69112 0.00028 0.00000 0.03445 0.03248 1.72360 D56 0.03078 0.00043 0.00000 0.11398 0.11425 0.14503 D57 -2.02619 0.00030 0.00000 0.13132 0.13165 -1.89453 D58 2.22925 0.00019 0.00000 0.12592 0.12592 2.35516 D59 -2.15557 0.00035 0.00000 0.12315 0.12368 -2.03190 D60 2.07064 0.00022 0.00000 0.14049 0.14108 2.21172 D61 0.04289 0.00011 0.00000 0.13509 0.13535 0.17824 D62 2.09671 0.00042 0.00000 0.12755 0.12737 2.22408 D63 0.03974 0.00029 0.00000 0.14489 0.14478 0.18452 D64 -1.98801 0.00018 0.00000 0.13949 0.13904 -1.84897 D65 -1.68160 0.00025 0.00000 -0.12431 -0.12596 -1.80755 D66 1.87582 0.00031 0.00000 -0.05961 -0.05868 1.81714 D67 -0.02108 -0.00053 0.00000 -0.08779 -0.08759 -0.10867 D68 -2.79679 0.00012 0.00000 -0.04016 -0.04057 -2.83735 D69 -1.24560 0.00035 0.00000 -0.06314 -0.06271 -1.30831 D70 3.14068 -0.00049 0.00000 -0.09132 -0.09162 3.04906 D71 0.36498 0.00016 0.00000 -0.04369 -0.04460 0.32038 D72 0.09848 0.00030 0.00000 0.03205 0.03071 0.12919 D73 -3.06092 0.00026 0.00000 0.03514 0.03425 -3.02666 D74 -0.01376 -0.00111 0.00000 0.05232 0.05293 0.03917 D75 -1.86126 -0.00103 0.00000 0.03256 0.03363 -1.82764 D76 1.87349 -0.00106 0.00000 -0.00252 -0.00169 1.87180 D77 1.78854 0.00041 0.00000 0.12388 0.12406 1.91260 D78 -0.05896 0.00049 0.00000 0.10412 0.10476 0.04580 D79 -2.60739 0.00046 0.00000 0.06904 0.06944 -2.53795 D80 -1.74850 -0.00066 0.00000 0.06338 0.06239 -1.68611 D81 2.68719 -0.00058 0.00000 0.04363 0.04308 2.73027 D82 0.13875 -0.00061 0.00000 0.00855 0.00777 0.14652 D83 -1.17664 -0.00053 0.00000 -0.08777 -0.09016 -1.26680 D84 2.40856 0.00021 0.00000 -0.03339 -0.03613 2.37243 D85 -1.83891 -0.00095 0.00000 -0.11560 -0.11428 -1.95319 D86 1.27152 -0.00047 0.00000 -0.09845 -0.09789 1.17362 D87 0.12053 -0.00030 0.00000 -0.08781 -0.08735 0.03319 D88 -3.05223 0.00018 0.00000 -0.07066 -0.07096 -3.12319 D89 2.71943 -0.00031 0.00000 -0.05190 -0.05121 2.66822 D90 -0.45332 0.00016 0.00000 -0.03475 -0.03482 -0.48815 D91 -0.13516 0.00007 0.00000 0.03346 0.03288 -0.10228 D92 3.03453 -0.00036 0.00000 0.01778 0.01800 3.05253 Item Value Threshold Converged? Maximum Force 0.007104 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.452194 0.001800 NO RMS Displacement 0.080129 0.001200 NO Predicted change in Energy=-2.545117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304342 -1.494636 0.092187 2 6 0 -1.224206 1.246745 0.074530 3 6 0 -2.170985 0.627725 -0.698754 4 6 0 -2.224126 -0.779601 -0.706986 5 1 0 -1.212166 -2.572162 -0.014807 6 1 0 -1.044511 2.313077 -0.041868 7 1 0 -2.697805 1.188204 -1.468215 8 1 0 -2.790716 -1.289561 -1.482491 9 6 0 -0.795045 0.646088 1.399797 10 1 0 0.225684 0.953599 1.640999 11 1 0 -1.425452 1.096361 2.177915 12 6 0 -0.951449 -0.904541 1.439856 13 1 0 -1.789262 -1.159628 2.101741 14 1 0 -0.073083 -1.391829 1.871643 15 6 0 1.714046 0.916463 -0.407677 16 6 0 0.571881 0.454006 -1.212312 17 6 0 0.499815 -0.914066 -1.128811 18 6 0 1.574026 -1.354743 -0.202988 19 8 0 2.225113 -0.206509 0.268186 20 1 0 0.213580 1.079474 -2.016983 21 1 0 0.185891 -1.588450 -1.913459 22 8 0 2.192301 2.010414 -0.265557 23 8 0 1.894931 -2.457019 0.152908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.742608 0.000000 3 C 2.425093 1.370235 0.000000 4 C 1.412783 2.390958 1.408353 0.000000 5 H 1.086741 3.819970 3.409750 2.171738 0.000000 6 H 3.818922 1.087614 2.130928 3.376171 4.888190 7 H 3.402091 2.134240 1.088001 2.162428 4.296494 8 H 2.175081 3.363200 2.162012 1.087424 2.508183 9 C 2.559673 1.517004 2.509475 2.917772 3.540088 10 H 3.276225 2.154517 3.365214 3.810326 4.152119 11 H 3.328392 2.118335 3.008432 3.532671 4.279203 12 C 1.512930 2.562527 2.899786 2.498849 2.228223 13 H 2.094203 3.196796 3.344117 2.867486 2.609227 14 H 2.166340 3.393636 3.884164 3.413375 2.499878 15 C 3.895373 2.995820 3.906605 4.298304 4.570293 16 C 3.003188 2.347408 2.795931 3.097546 3.711406 17 C 2.254525 3.014860 3.113718 2.759687 2.630811 18 C 2.896843 3.830777 4.266271 3.874371 3.046373 19 O 3.761289 3.747966 4.577837 4.590764 4.182258 20 H 3.657694 2.543547 2.761874 3.333865 4.401807 21 H 2.500443 3.738824 3.455692 2.813893 2.554826 22 O 4.963857 3.517296 4.597582 5.242506 5.714305 23 O 3.341439 4.842832 5.174229 4.529876 3.113750 6 7 8 9 10 6 H 0.000000 7 H 2.456255 0.000000 8 H 4.254836 2.479547 0.000000 9 C 2.217991 3.484232 4.004625 0.000000 10 H 2.508708 4.274230 4.887395 1.092991 0.000000 11 H 2.559873 3.862846 4.577678 1.098010 1.742100 12 C 3.543619 3.985752 3.474372 1.559011 2.208797 13 H 4.148421 4.368335 3.723777 2.177568 2.956014 14 H 4.281532 4.969948 4.318125 2.212910 2.375603 15 C 3.113517 4.545659 5.129781 3.104127 2.532524 16 C 2.727418 3.360860 3.797378 2.954402 2.917332 17 C 3.739097 3.841811 3.330718 3.241080 3.351890 18 C 4.509501 5.129904 4.548884 3.490665 3.247577 19 O 4.139431 5.403280 5.421846 3.335988 2.688528 20 H 2.646818 2.964646 3.863134 3.588806 3.660167 21 H 4.498740 4.027872 3.022460 4.114980 4.370100 22 O 3.258619 5.102505 6.099281 3.682258 2.935881 23 O 5.606431 6.083495 5.098311 4.291850 4.078371 11 12 13 14 15 11 H 0.000000 12 C 2.184723 0.000000 13 H 2.286404 1.097766 0.000000 14 H 2.848472 1.093351 1.747035 0.000000 15 C 4.071130 3.719450 4.783357 3.703693 0.000000 16 C 3.986928 3.346667 4.377415 3.651556 1.471681 17 C 4.322373 2.950307 3.966944 3.091794 2.311975 18 C 4.546809 3.046251 4.081856 2.649233 2.284706 19 O 4.321014 3.456965 4.515038 3.042657 1.406786 20 H 4.503762 4.152511 5.097925 4.616375 2.206317 21 H 5.152085 3.606384 4.495215 3.799043 3.298065 22 O 4.460290 4.613953 5.613031 4.612466 1.202354 23 O 5.268026 3.488310 4.365140 2.821658 3.424523 16 17 18 19 20 16 C 0.000000 17 C 1.372511 0.000000 18 C 2.301000 1.485015 0.000000 19 O 2.315454 2.329997 1.401556 0.000000 20 H 1.080317 2.201132 3.326680 3.304847 0.000000 21 H 2.193678 1.081210 2.215231 3.290556 2.670076 22 O 2.438137 3.487449 3.422055 2.280506 2.801693 23 O 3.476831 2.443329 1.201938 2.277521 4.476847 21 22 23 21 H 0.000000 22 O 4.437690 0.000000 23 O 2.818706 4.496833 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479531 -1.307359 -0.034434 2 6 0 -1.360064 1.420637 0.221819 3 6 0 -2.282144 0.897713 -0.646433 4 6 0 -2.354738 -0.500828 -0.795667 5 1 0 -1.398148 -2.370702 -0.243441 6 1 0 -1.160613 2.489802 0.218596 7 1 0 -2.768203 1.540404 -1.377488 8 1 0 -2.895372 -0.921927 -1.639990 9 6 0 -0.995494 0.685257 1.497595 10 1 0 0.018433 0.949041 1.809045 11 1 0 -1.651632 1.068463 2.290226 12 6 0 -1.175300 -0.858730 1.378058 13 1 0 -2.043704 -1.162206 1.977114 14 1 0 -0.322817 -1.401881 1.794803 15 6 0 1.590907 1.085877 -0.171428 16 6 0 0.477158 0.725359 -1.063300 17 6 0 0.382357 -0.642773 -1.118215 18 6 0 1.410386 -1.191534 -0.197733 19 8 0 2.057227 -0.107044 0.410409 20 1 0 0.161849 1.433105 -1.816135 21 1 0 0.092205 -1.231172 -1.977642 22 8 0 2.078150 2.151754 0.097191 23 8 0 1.700470 -2.329039 0.060317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961959 0.8472320 0.6537533 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5305689332 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997763 -0.040601 0.007054 0.052630 Ang= -7.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677222290 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013669797 0.011993522 -0.010379828 2 6 0.008785586 0.008329212 0.012760364 3 6 -0.009263983 -0.009263950 -0.007766172 4 6 0.009858723 -0.008937983 0.008517014 5 1 -0.001010263 -0.000085229 0.000299194 6 1 0.000231858 0.000147098 0.000021229 7 1 -0.000404734 -0.000536279 -0.000070367 8 1 0.000538783 -0.000430575 -0.000244078 9 6 0.001404979 -0.000232260 -0.002349589 10 1 0.000124277 0.000118691 0.001022307 11 1 -0.000214256 -0.000398558 -0.000357274 12 6 -0.000503782 0.000558205 0.000938280 13 1 0.000462471 -0.000283661 0.000909412 14 1 0.001000286 0.000395022 -0.000830751 15 6 -0.000682946 -0.003307841 0.004106436 16 6 -0.001318126 0.022265182 -0.007163766 17 6 0.001022974 -0.020461126 0.000155586 18 6 0.002789234 0.003159270 0.000336230 19 8 0.001120233 -0.001246887 0.000945699 20 1 0.001573605 -0.001533192 -0.001274137 21 1 -0.000754578 0.000276125 0.000726266 22 8 -0.000835190 -0.001555561 -0.000044412 23 8 -0.000255353 0.001030775 -0.000257644 ------------------------------------------------------------------- Cartesian Forces: Max 0.022265182 RMS 0.005742391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014514725 RMS 0.002224168 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03055 -0.00248 0.00215 0.00548 0.00668 Eigenvalues --- 0.00946 0.01101 0.01294 0.01443 0.01603 Eigenvalues --- 0.02040 0.02469 0.02604 0.02932 0.03041 Eigenvalues --- 0.03295 0.03403 0.03625 0.03787 0.03972 Eigenvalues --- 0.04076 0.04237 0.04552 0.04744 0.04981 Eigenvalues --- 0.05219 0.05583 0.06358 0.06783 0.07187 Eigenvalues --- 0.07846 0.08902 0.10030 0.10403 0.10694 Eigenvalues --- 0.13480 0.14184 0.14475 0.15010 0.18080 Eigenvalues --- 0.20523 0.21056 0.22056 0.22569 0.23479 Eigenvalues --- 0.25518 0.26064 0.29080 0.29550 0.29775 Eigenvalues --- 0.31706 0.32712 0.33407 0.33908 0.34107 Eigenvalues --- 0.34321 0.34335 0.34765 0.36146 0.36239 Eigenvalues --- 0.53033 0.93322 0.943641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D71 1 0.63678 0.47361 -0.13486 0.13142 -0.13037 D27 D79 D7 A51 D3 1 0.12074 -0.11442 0.11363 0.10905 -0.10381 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04865 -0.07462 0.00101 -0.03055 2 R2 0.00282 -0.01080 0.00123 -0.00248 3 R3 0.02262 -0.01084 -0.00029 0.00215 4 R4 -0.42610 0.63678 0.00020 0.00548 5 R5 0.06899 -0.06004 -0.00037 0.00668 6 R6 0.00243 0.00105 0.00068 0.00946 7 R7 0.01985 -0.00765 0.00124 0.01101 8 R8 -0.49807 0.47361 0.00078 0.01294 9 R9 -0.03965 0.05107 -0.00037 0.01443 10 R10 -0.00068 -0.00029 0.00017 0.01603 11 R11 -0.00043 0.00097 -0.00111 0.02040 12 R12 0.00997 0.00370 0.00050 0.02469 13 R13 -0.00210 0.00087 -0.00081 0.02604 14 R14 0.00101 0.00700 0.00115 0.02932 15 R15 0.09880 0.02333 -0.00034 0.03041 16 R16 -0.00174 0.00289 -0.00132 0.03295 17 R17 0.00100 -0.00301 -0.00084 0.03403 18 R18 0.02155 -0.00677 -0.00091 0.03625 19 R19 -0.00647 -0.01505 0.00046 0.03787 20 R20 -0.00212 0.00128 -0.00117 0.03972 21 R21 0.08307 -0.08239 0.00105 0.04076 22 R22 0.01017 0.00282 0.00135 0.04237 23 R23 0.01788 -0.00787 0.00115 0.04552 24 R24 0.00631 -0.00564 0.00110 0.04744 25 R25 -0.00262 0.00350 -0.00012 0.04981 26 R26 -0.00194 0.00152 -0.00173 0.05219 27 A1 -0.02368 0.02227 0.00291 0.05583 28 A2 -0.01502 0.03155 -0.00142 0.06358 29 A3 0.02330 -0.04727 -0.00020 0.06783 30 A4 -0.02382 0.02538 0.00068 0.07187 31 A5 0.05411 -0.08596 0.00244 0.07846 32 A6 0.05740 -0.03695 0.00104 0.08902 33 A7 -0.01821 0.00858 0.00203 0.10030 34 A8 -0.02681 0.02601 0.00160 0.10403 35 A9 0.03386 -0.05278 0.00022 0.10694 36 A10 -0.01044 0.00494 0.00321 0.13480 37 A11 0.04196 -0.01950 0.00688 0.14184 38 A12 0.06816 -0.02919 -0.00038 0.14475 39 A13 -0.02121 0.02196 -0.00543 0.15010 40 A14 0.01009 -0.00445 0.00126 0.18080 41 A15 0.02482 -0.01933 0.00171 0.20523 42 A16 -0.02163 0.01726 -0.00203 0.21056 43 A17 0.01051 -0.01060 0.00208 0.22056 44 A18 0.02469 -0.01323 0.00003 0.22569 45 A19 0.00034 -0.00928 -0.00396 0.23479 46 A20 -0.00181 -0.00133 -0.02399 0.25518 47 A21 -0.01129 0.00643 0.00303 0.26064 48 A22 0.00968 -0.00093 -0.00362 0.29080 49 A23 -0.00349 0.01089 0.00215 0.29550 50 A24 0.00827 -0.00686 0.00243 0.29775 51 A25 -0.06659 0.05461 0.00128 0.31706 52 A26 -0.02549 0.02411 0.00660 0.32712 53 A27 0.01670 -0.01803 0.00074 0.33407 54 A28 -0.00321 0.00218 -0.00088 0.33908 55 A29 0.00734 -0.01228 0.00017 0.34107 56 A30 0.00586 0.00267 0.00048 0.34321 57 A31 0.00173 -0.00234 -0.00029 0.34335 58 A32 0.01125 -0.00681 0.00094 0.34765 59 A33 -0.00982 0.00172 -0.00029 0.36146 60 A34 -0.00138 0.00547 -0.00131 0.36239 61 A35 0.01856 -0.04509 0.00330 0.53033 62 A36 0.02458 0.03673 -0.00042 0.93322 63 A37 0.11006 -0.09259 -0.00200 0.94364 64 A38 -0.01503 0.02271 0.000001000.00000 65 A39 -0.01079 -0.01269 0.000001000.00000 66 A40 -0.04658 0.03565 0.000001000.00000 67 A41 0.00203 -0.07917 0.000001000.00000 68 A42 0.03588 0.00222 0.000001000.00000 69 A43 0.10505 -0.01977 0.000001000.00000 70 A44 -0.01638 -0.00246 0.000001000.00000 71 A45 -0.05872 0.02861 0.000001000.00000 72 A46 -0.00546 0.03038 0.000001000.00000 73 A47 0.01218 0.00317 0.000001000.00000 74 A48 -0.00844 0.00532 0.000001000.00000 75 A49 -0.00371 -0.00847 0.000001000.00000 76 A50 0.01176 -0.01572 0.000001000.00000 77 A51 -0.10476 0.10905 0.000001000.00000 78 D1 -0.04334 0.08290 0.000001000.00000 79 D2 0.02044 0.05185 0.000001000.00000 80 D3 0.10497 -0.10381 0.000001000.00000 81 D4 0.16875 -0.13486 0.000001000.00000 82 D5 0.02949 -0.04224 0.000001000.00000 83 D6 0.09328 -0.07329 0.000001000.00000 84 D7 -0.09388 0.11363 0.000001000.00000 85 D8 -0.08837 0.10051 0.000001000.00000 86 D9 -0.07860 0.08877 0.000001000.00000 87 D10 0.04991 -0.06640 0.000001000.00000 88 D11 0.05542 -0.07952 0.000001000.00000 89 D12 0.06519 -0.09126 0.000001000.00000 90 D13 -0.03879 0.04726 0.000001000.00000 91 D14 -0.03328 0.03415 0.000001000.00000 92 D15 -0.02350 0.02241 0.000001000.00000 93 D16 0.01881 0.01451 0.000001000.00000 94 D17 0.01737 -0.01282 0.000001000.00000 95 D18 0.03520 0.01453 0.000001000.00000 96 D19 0.00923 0.01184 0.000001000.00000 97 D20 0.00779 -0.01548 0.000001000.00000 98 D21 0.02561 0.01187 0.000001000.00000 99 D22 0.01613 0.00234 0.000001000.00000 100 D23 0.01469 -0.02498 0.000001000.00000 101 D24 0.03251 0.00237 0.000001000.00000 102 D25 0.04195 0.00587 0.000001000.00000 103 D26 -0.02065 0.01655 0.000001000.00000 104 D27 -0.12003 0.12074 0.000001000.00000 105 D28 -0.18263 0.13142 0.000001000.00000 106 D29 -0.02388 0.05863 0.000001000.00000 107 D30 -0.08648 0.06931 0.000001000.00000 108 D31 0.10708 -0.08849 0.000001000.00000 109 D32 0.11768 -0.09496 0.000001000.00000 110 D33 0.11991 -0.10048 0.000001000.00000 111 D34 -0.05025 0.02256 0.000001000.00000 112 D35 -0.03965 0.01609 0.000001000.00000 113 D36 -0.03741 0.01057 0.000001000.00000 114 D37 0.03076 -0.01376 0.000001000.00000 115 D38 0.04136 -0.02023 0.000001000.00000 116 D39 0.04360 -0.02575 0.000001000.00000 117 D40 0.00422 -0.01901 0.000001000.00000 118 D41 0.00286 0.00051 0.000001000.00000 119 D42 -0.00745 0.01475 0.000001000.00000 120 D43 0.00873 -0.01338 0.000001000.00000 121 D44 0.00737 0.00615 0.000001000.00000 122 D45 -0.00294 0.02038 0.000001000.00000 123 D46 -0.00580 -0.00730 0.000001000.00000 124 D47 -0.00716 0.01223 0.000001000.00000 125 D48 -0.01747 0.02646 0.000001000.00000 126 D49 0.00543 -0.01563 0.000001000.00000 127 D50 -0.05577 0.01481 0.000001000.00000 128 D51 0.06548 -0.02403 0.000001000.00000 129 D52 0.00427 0.00641 0.000001000.00000 130 D53 0.04409 -0.02947 0.000001000.00000 131 D54 0.04084 -0.02300 0.000001000.00000 132 D55 0.02697 -0.01998 0.000001000.00000 133 D56 -0.01754 -0.01678 0.000001000.00000 134 D57 -0.02775 -0.00091 0.000001000.00000 135 D58 -0.03782 0.00801 0.000001000.00000 136 D59 -0.00652 -0.01796 0.000001000.00000 137 D60 -0.01673 -0.00209 0.000001000.00000 138 D61 -0.02680 0.00683 0.000001000.00000 139 D62 -0.02141 -0.01900 0.000001000.00000 140 D63 -0.03162 -0.00313 0.000001000.00000 141 D64 -0.04169 0.00579 0.000001000.00000 142 D65 0.09290 -0.06361 0.000001000.00000 143 D66 0.05579 0.03361 0.000001000.00000 144 D67 0.02554 0.00497 0.000001000.00000 145 D68 0.19189 -0.10237 0.000001000.00000 146 D69 0.05200 0.00560 0.000001000.00000 147 D70 0.02175 -0.02303 0.000001000.00000 148 D71 0.18810 -0.13037 0.000001000.00000 149 D72 -0.02581 -0.00812 0.000001000.00000 150 D73 -0.02257 0.01659 0.000001000.00000 151 D74 -0.00529 -0.01002 0.000001000.00000 152 D75 -0.03965 0.02269 0.000001000.00000 153 D76 0.10664 -0.08870 0.000001000.00000 154 D77 0.02054 -0.03575 0.000001000.00000 155 D78 -0.01382 -0.00304 0.000001000.00000 156 D79 0.13246 -0.11442 0.000001000.00000 157 D80 -0.15175 0.06800 0.000001000.00000 158 D81 -0.18611 0.10071 0.000001000.00000 159 D82 -0.03982 -0.01067 0.000001000.00000 160 D83 -0.02363 0.05106 0.000001000.00000 161 D84 0.16618 -0.07150 0.000001000.00000 162 D85 -0.01529 0.08621 0.000001000.00000 163 D86 -0.01328 0.08785 0.000001000.00000 164 D87 -0.00351 -0.00031 0.000001000.00000 165 D88 -0.00150 0.00133 0.000001000.00000 166 D89 -0.15593 0.10127 0.000001000.00000 167 D90 -0.15392 0.10291 0.000001000.00000 168 D91 0.01854 0.00462 0.000001000.00000 169 D92 0.01681 0.00303 0.000001000.00000 RFO step: Lambda0=3.328953775D-05 Lambda=-4.79823263D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07335550 RMS(Int)= 0.00303876 Iteration 2 RMS(Cart)= 0.00353261 RMS(Int)= 0.00105163 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00105161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66977 -0.01413 0.00000 -0.07459 -0.07431 2.59546 R2 2.05364 -0.00003 0.00000 0.00141 0.00141 2.05505 R3 2.85902 0.00194 0.00000 0.00980 0.01102 2.87005 R4 4.26043 0.00142 0.00000 -0.01610 -0.01676 4.24367 R5 2.58937 0.01451 0.00000 0.06535 0.06540 2.65476 R6 2.05529 0.00018 0.00000 -0.00002 -0.00002 2.05527 R7 2.86672 -0.00313 0.00000 -0.01721 -0.01621 2.85051 R8 4.43596 0.00021 0.00000 0.03314 0.03312 4.46908 R9 2.66140 0.00109 0.00000 -0.00525 -0.00488 2.65652 R10 2.05602 -0.00003 0.00000 -0.00115 -0.00115 2.05487 R11 2.05493 0.00010 0.00000 0.00112 0.00112 2.05605 R12 2.06545 0.00028 0.00000 0.00228 0.00488 2.07034 R13 2.07494 -0.00029 0.00000 -0.00033 -0.00033 2.07461 R14 2.94610 -0.00100 0.00000 -0.01170 -0.01102 2.93508 R15 6.91671 0.00075 0.00000 -0.00033 -0.00241 6.91430 R16 2.07448 0.00026 0.00000 0.00080 0.00080 2.07528 R17 2.06613 0.00030 0.00000 0.00114 0.00114 2.06727 R18 2.78107 0.00047 0.00000 0.00393 0.00445 2.78552 R19 2.65844 0.00094 0.00000 -0.00679 -0.00682 2.65162 R20 2.27212 -0.00175 0.00000 -0.00096 -0.00096 2.27116 R21 2.59367 0.01360 0.00000 0.10557 0.10513 2.69880 R22 2.04150 -0.00103 0.00000 -0.00489 -0.00310 2.03840 R23 2.80627 0.00121 0.00000 0.00282 0.00250 2.80877 R24 2.04319 -0.00048 0.00000 -0.00246 -0.00246 2.04073 R25 2.64856 -0.00041 0.00000 -0.01640 -0.01685 2.63170 R26 2.27133 -0.00109 0.00000 0.00102 0.00102 2.27235 A1 2.09596 -0.00121 0.00000 -0.00550 -0.00527 2.09069 A2 2.04692 0.00156 0.00000 0.00689 0.00570 2.05262 A3 1.65520 0.00264 0.00000 0.03746 0.03776 1.69296 A4 2.04277 -0.00053 0.00000 -0.01486 -0.01426 2.02851 A5 1.70534 -0.00076 0.00000 -0.01632 -0.01554 1.68979 A6 1.76738 -0.00152 0.00000 0.00825 0.00653 1.77392 A7 2.09057 0.00251 0.00000 0.00276 0.00307 2.09365 A8 2.10553 -0.00231 0.00000 0.00521 0.00447 2.11000 A9 1.63759 -0.00110 0.00000 -0.00050 -0.00135 1.63624 A10 2.02079 0.00006 0.00000 -0.00954 -0.00902 2.01177 A11 1.71734 -0.00067 0.00000 0.02222 0.02289 1.74023 A12 1.69989 0.00111 0.00000 -0.01714 -0.01721 1.68268 A13 2.07237 -0.00182 0.00000 -0.01071 -0.01204 2.06032 A14 2.09551 0.00148 0.00000 0.00244 0.00293 2.09844 A15 2.08560 0.00042 0.00000 0.00266 0.00325 2.08885 A16 2.06903 0.00217 0.00000 0.00059 -0.00061 2.06843 A17 2.10051 -0.00159 0.00000 0.00389 0.00432 2.10482 A18 2.08570 -0.00033 0.00000 0.00123 0.00177 2.08746 A19 1.92366 -0.00031 0.00000 0.00153 0.00308 1.92674 A20 1.86952 0.00059 0.00000 0.01034 0.01159 1.88110 A21 1.96913 -0.00058 0.00000 -0.00742 -0.01146 1.95767 A22 1.83839 -0.00004 0.00000 -0.01186 -0.01325 1.82515 A23 1.94750 0.00125 0.00000 0.00394 0.00550 1.95299 A24 1.90929 -0.00091 0.00000 0.00352 0.00484 1.91413 A25 1.35517 0.00028 0.00000 0.04949 0.04976 1.40493 A26 1.96974 0.00189 0.00000 -0.01071 -0.01362 1.95612 A27 1.84256 -0.00052 0.00000 0.00095 0.00122 1.84378 A28 1.94479 -0.00045 0.00000 0.00341 0.00491 1.94970 A29 1.89988 -0.00055 0.00000 -0.00173 -0.00035 1.89954 A30 1.95286 -0.00083 0.00000 0.00196 0.00225 1.95511 A31 1.84570 0.00037 0.00000 0.00714 0.00669 1.85239 A32 1.86897 0.00182 0.00000 0.02878 0.02945 1.89842 A33 2.29060 -0.00092 0.00000 -0.01681 -0.01715 2.27345 A34 2.12350 -0.00090 0.00000 -0.01188 -0.01222 2.11128 A35 1.75990 -0.00058 0.00000 -0.03539 -0.03745 1.72245 A36 1.83702 -0.00104 0.00000 -0.02749 -0.03026 1.80676 A37 1.52982 0.00165 0.00000 0.07872 0.08076 1.61058 A38 1.89727 -0.00234 0.00000 -0.03662 -0.03740 1.85988 A39 2.07454 0.00225 0.00000 0.04151 0.04005 2.11459 A40 2.22056 0.00015 0.00000 -0.01331 -0.01139 2.20916 A41 1.90884 -0.00198 0.00000 -0.01058 -0.01265 1.89619 A42 1.73636 0.00275 0.00000 0.03679 0.03603 1.77239 A43 1.57086 -0.00012 0.00000 -0.02074 -0.01912 1.55174 A44 1.87102 -0.00219 0.00000 -0.01059 -0.00971 1.86132 A45 2.20534 0.00094 0.00000 -0.00522 -0.00557 2.19977 A46 2.06846 0.00118 0.00000 0.01705 0.01684 2.08530 A47 1.87812 0.00181 0.00000 0.01722 0.01664 1.89476 A48 2.27822 -0.00081 0.00000 -0.01203 -0.01178 2.26644 A49 2.12675 -0.00100 0.00000 -0.00538 -0.00517 2.12158 A50 1.90043 0.00102 0.00000 0.00140 0.00117 1.90160 A51 0.69912 -0.00055 0.00000 -0.10467 -0.10438 0.59474 D1 -2.96768 -0.00178 0.00000 -0.04446 -0.04524 -3.01292 D2 -0.07908 -0.00072 0.00000 -0.01893 -0.01932 -0.09840 D3 0.64732 -0.00124 0.00000 -0.00997 -0.01108 0.63625 D4 -2.74726 -0.00019 0.00000 0.01555 0.01484 -2.73242 D5 -1.19083 -0.00132 0.00000 -0.04192 -0.04167 -1.23250 D6 1.69777 -0.00026 0.00000 -0.01640 -0.01575 1.68203 D7 -0.69188 -0.00085 0.00000 -0.11309 -0.11366 -0.80554 D8 1.38134 -0.00082 0.00000 -0.12048 -0.12073 1.26062 D9 -2.90630 -0.00088 0.00000 -0.10989 -0.10974 -3.01604 D10 2.90855 -0.00012 0.00000 -0.08200 -0.08294 2.82562 D11 -1.30141 -0.00009 0.00000 -0.08939 -0.09000 -1.39141 D12 0.69413 -0.00015 0.00000 -0.07881 -0.07902 0.61511 D13 1.07969 0.00184 0.00000 -0.06259 -0.06370 1.01599 D14 -3.13028 0.00187 0.00000 -0.06997 -0.07076 3.08214 D15 -1.13474 0.00181 0.00000 -0.05939 -0.05978 -1.19452 D16 0.96837 0.00137 0.00000 -0.07524 -0.07539 0.89298 D17 2.92525 -0.00047 0.00000 -0.07394 -0.07437 2.85088 D18 -1.28191 0.00096 0.00000 -0.05714 -0.05776 -1.33967 D19 3.08506 0.00055 0.00000 -0.07598 -0.07589 3.00918 D20 -1.24124 -0.00129 0.00000 -0.07468 -0.07486 -1.31610 D21 0.83478 0.00013 0.00000 -0.05787 -0.05825 0.77653 D22 -1.10977 -0.00066 0.00000 -0.09443 -0.09391 -1.20368 D23 0.84711 -0.00250 0.00000 -0.09312 -0.09289 0.75422 D24 2.92313 -0.00107 0.00000 -0.07632 -0.07628 2.84685 D25 2.94602 0.00015 0.00000 0.00252 0.00290 2.94893 D26 0.06510 -0.00028 0.00000 0.02628 0.02641 0.09151 D27 -0.59470 0.00091 0.00000 -0.00411 -0.00336 -0.59806 D28 2.80756 0.00048 0.00000 0.01964 0.02015 2.82771 D29 1.16683 0.00111 0.00000 -0.02364 -0.02367 1.14316 D30 -1.71409 0.00068 0.00000 0.00012 -0.00016 -1.71426 D31 2.67423 -0.00130 0.00000 -0.11470 -0.11457 2.55966 D32 -1.61764 -0.00118 0.00000 -0.12230 -0.12234 -1.73998 D33 0.48435 -0.00227 0.00000 -0.11551 -0.11559 0.36875 D34 -0.85131 0.00000 0.00000 -0.11855 -0.11808 -0.96939 D35 1.14001 0.00011 0.00000 -0.12616 -0.12586 1.01415 D36 -3.04119 -0.00098 0.00000 -0.11936 -0.11911 3.12289 D37 0.94769 -0.00017 0.00000 -0.10464 -0.10324 0.84445 D38 2.93901 -0.00005 0.00000 -0.11225 -0.11101 2.82799 D39 -1.24219 -0.00114 0.00000 -0.10545 -0.10426 -1.34646 D40 -3.03307 0.00474 0.00000 -0.01275 -0.01330 -3.04636 D41 -1.06094 0.00164 0.00000 -0.07476 -0.07478 -1.13572 D42 1.17406 0.00216 0.00000 -0.06843 -0.06651 1.10755 D43 1.14057 0.00251 0.00000 -0.01916 -0.02012 1.12046 D44 3.11270 -0.00058 0.00000 -0.08117 -0.08160 3.03110 D45 -0.93549 -0.00007 0.00000 -0.07484 -0.07333 -1.00881 D46 -0.91106 0.00234 0.00000 -0.01024 -0.01161 -0.92267 D47 1.06107 -0.00075 0.00000 -0.07225 -0.07309 0.98798 D48 -2.98712 -0.00024 0.00000 -0.06592 -0.06482 -3.05194 D49 0.00879 0.00034 0.00000 0.06546 0.06551 0.07430 D50 -2.88200 -0.00051 0.00000 0.03976 0.03947 -2.84253 D51 2.89122 0.00093 0.00000 0.04182 0.04211 2.93333 D52 0.00043 0.00008 0.00000 0.01613 0.01606 0.01649 D53 -0.47851 -0.00002 0.00000 0.00686 0.00825 -0.47026 D54 -2.48956 -0.00053 0.00000 0.00042 0.00040 -2.48916 D55 1.72360 -0.00008 0.00000 0.00125 -0.00031 1.72329 D56 0.14503 -0.00049 0.00000 0.14628 0.14588 0.29091 D57 -1.89453 -0.00061 0.00000 0.15261 0.15263 -1.74190 D58 2.35516 -0.00024 0.00000 0.14380 0.14332 2.49849 D59 -2.03190 -0.00061 0.00000 0.14688 0.14634 -1.88556 D60 2.21172 -0.00073 0.00000 0.15321 0.15309 2.36482 D61 0.17824 -0.00036 0.00000 0.14440 0.14378 0.32202 D62 2.22408 -0.00074 0.00000 0.15694 0.15638 2.38046 D63 0.18452 -0.00086 0.00000 0.16327 0.16313 0.34765 D64 -1.84897 -0.00049 0.00000 0.15446 0.15382 -1.69514 D65 -1.80755 0.00018 0.00000 -0.11504 -0.11674 -1.92429 D66 1.81714 -0.00097 0.00000 -0.06274 -0.06333 1.75381 D67 -0.10867 0.00120 0.00000 -0.00498 -0.00482 -0.11349 D68 -2.83735 0.00113 0.00000 0.01821 0.01864 -2.81871 D69 -1.30831 -0.00137 0.00000 -0.06926 -0.06988 -1.37820 D70 3.04906 0.00080 0.00000 -0.01150 -0.01137 3.03769 D71 0.32038 0.00072 0.00000 0.01169 0.01209 0.33247 D72 0.12919 -0.00060 0.00000 -0.00008 -0.00026 0.12892 D73 -3.02666 -0.00025 0.00000 0.00558 0.00547 -3.02120 D74 0.03917 0.00224 0.00000 0.10824 0.10729 0.14646 D75 -1.82764 0.00097 0.00000 0.07560 0.07606 -1.75157 D76 1.87180 0.00091 0.00000 0.06798 0.06789 1.93969 D77 1.91260 0.00022 0.00000 0.04197 0.04045 1.95305 D78 0.04580 -0.00106 0.00000 0.00933 0.00922 0.05502 D79 -2.53795 -0.00111 0.00000 0.00172 0.00104 -2.53691 D80 -1.68611 0.00085 0.00000 0.03217 0.03038 -1.65574 D81 2.73027 -0.00042 0.00000 -0.00047 -0.00085 2.72941 D82 0.14652 -0.00048 0.00000 -0.00809 -0.00903 0.13749 D83 -1.26680 -0.00038 0.00000 -0.02551 -0.02998 -1.29678 D84 2.37243 0.00003 0.00000 0.00448 0.00114 2.37357 D85 -1.95319 0.00226 0.00000 -0.01186 -0.00970 -1.96288 D86 1.17362 0.00139 0.00000 -0.02759 -0.02581 1.14782 D87 0.03319 0.00052 0.00000 -0.01167 -0.01194 0.02125 D88 -3.12319 -0.00034 0.00000 -0.02739 -0.02805 3.13195 D89 2.66822 0.00060 0.00000 -0.01217 -0.01204 2.65618 D90 -0.48815 -0.00026 0.00000 -0.02789 -0.02815 -0.51630 D91 -0.10228 0.00015 0.00000 0.00828 0.00880 -0.09348 D92 3.05253 0.00092 0.00000 0.02244 0.02340 3.07594 Item Value Threshold Converged? Maximum Force 0.014515 0.000450 NO RMS Force 0.002224 0.000300 NO Maximum Displacement 0.370639 0.001800 NO RMS Displacement 0.073748 0.001200 NO Predicted change in Energy=-3.773010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329855 -1.482685 0.046176 2 6 0 -1.208991 1.237468 0.113373 3 6 0 -2.200994 0.623325 -0.669147 4 6 0 -2.220356 -0.781030 -0.729114 5 1 0 -1.243191 -2.560300 -0.071555 6 1 0 -1.049058 2.310953 0.043135 7 1 0 -2.752292 1.201438 -1.406899 8 1 0 -2.774582 -1.277494 -1.522924 9 6 0 -0.720447 0.595800 1.388101 10 1 0 0.341734 0.814950 1.543107 11 1 0 -1.229319 1.087628 2.227385 12 6 0 -1.008329 -0.930048 1.423803 13 1 0 -1.906129 -1.107356 2.030875 14 1 0 -0.200462 -1.488696 1.905466 15 6 0 1.694147 0.959611 -0.446589 16 6 0 0.561689 0.479833 -1.259071 17 6 0 0.521186 -0.939209 -1.103275 18 6 0 1.589168 -1.291483 -0.131413 19 8 0 2.212059 -0.118395 0.287292 20 1 0 0.203901 1.043950 -2.106010 21 1 0 0.235458 -1.653643 -1.861000 22 8 0 2.167286 2.059879 -0.346694 23 8 0 1.911494 -2.365084 0.303833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723666 0.000000 3 C 2.388692 1.404841 0.000000 4 C 1.373458 2.409767 1.405769 0.000000 5 H 1.087485 3.802421 3.377865 2.133784 0.000000 6 H 3.804017 1.087604 2.163883 3.395389 4.876468 7 H 3.367383 2.166634 1.087392 2.161603 4.267458 8 H 2.142758 3.384313 2.161262 1.088015 2.469255 9 C 2.547988 1.508424 2.534767 2.937344 3.516364 10 H 3.211564 2.151141 3.375833 3.778154 4.063426 11 H 3.372579 2.119413 3.090247 3.635234 4.311924 12 C 1.518764 2.540791 2.866332 2.475130 2.224629 13 H 2.100475 3.108217 3.220609 2.796921 2.640217 14 H 2.175436 3.414776 3.884764 3.394374 2.478756 15 C 3.918191 2.969676 3.915960 4.293366 4.599824 16 C 3.022099 2.364936 2.828607 3.100065 3.729637 17 C 2.245653 3.035073 3.168635 2.771475 2.608718 18 C 2.930664 3.779577 4.280300 3.889766 3.104148 19 O 3.803232 3.684046 4.576020 4.595483 4.246224 20 H 3.656254 2.638063 2.832846 3.332179 4.384483 21 H 2.473207 3.787229 3.541384 2.841415 2.492096 22 O 4.993406 3.505320 4.609721 5.241032 5.749183 23 O 3.369177 4.769914 5.175890 4.544050 3.182932 6 7 8 9 10 6 H 0.000000 7 H 2.496924 0.000000 8 H 4.278659 2.481745 0.000000 9 C 2.204238 3.508164 4.025265 0.000000 10 H 2.534214 4.292424 4.846678 1.095574 0.000000 11 H 2.509973 3.942134 4.695365 1.097835 1.735165 12 C 3.523065 3.949368 3.453052 1.553178 2.209508 13 H 4.046049 4.226678 3.662328 2.172496 2.997677 14 H 4.315752 4.971963 4.292383 2.209790 2.394173 15 C 3.096955 4.555381 5.112013 3.054294 2.410153 16 C 2.764642 3.394854 3.780015 2.943611 2.830704 17 C 3.787278 3.923037 3.339555 3.178815 3.180034 18 C 4.468584 5.166216 4.580263 3.347399 2.966002 19 O 4.073847 5.408976 5.430191 3.212701 2.438507 20 H 2.791779 3.041814 3.821053 3.641987 3.658892 21 H 4.581892 4.157444 3.052232 4.065760 4.206327 22 O 3.249596 5.105213 6.078127 3.673152 2.907548 23 O 5.540591 6.115356 5.145794 4.107260 3.756669 11 12 13 14 15 11 H 0.000000 12 C 2.183024 0.000000 13 H 2.305351 1.098188 0.000000 14 H 2.792780 1.093954 1.752269 0.000000 15 C 3.963985 3.791116 4.834477 3.887919 0.000000 16 C 3.966421 3.413288 4.408292 3.803981 1.474034 17 C 4.273831 2.953917 3.967749 3.142489 2.326498 18 C 4.378123 3.048988 4.114182 2.718556 2.275474 19 O 4.130560 3.510176 4.580130 3.211925 1.403179 20 H 4.564464 4.222055 5.118023 4.761275 2.231955 21 H 5.135662 3.586158 4.475658 3.795194 3.310201 22 O 4.371279 4.707320 5.681278 4.823986 1.201844 23 O 5.048363 3.440789 4.374791 2.791709 3.415256 16 17 18 19 20 16 C 0.000000 17 C 1.428143 0.000000 18 C 2.337709 1.486337 0.000000 19 O 2.339410 2.338047 1.392638 0.000000 20 H 1.078677 2.244786 3.357416 3.333413 0.000000 21 H 2.240639 1.079909 2.226019 3.298347 2.708880 22 O 2.430416 3.503797 3.407667 2.269102 2.825276 23 O 3.515423 2.438448 1.202478 2.266765 4.510513 21 22 23 21 H 0.000000 22 O 4.451441 0.000000 23 O 2.828736 4.479835 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570506 -1.219054 -0.138530 2 6 0 -1.263929 1.443176 0.348193 3 6 0 -2.267127 1.029532 -0.544035 4 6 0 -2.381585 -0.344283 -0.819202 5 1 0 -1.554527 -2.269904 -0.417960 6 1 0 -1.027546 2.500124 0.447523 7 1 0 -2.749962 1.751741 -1.198027 8 1 0 -2.939782 -0.672623 -1.693493 9 6 0 -0.867501 0.581777 1.521300 10 1 0 0.201005 0.695747 1.734817 11 1 0 -1.371114 0.977357 2.413002 12 6 0 -1.261540 -0.906387 1.315232 13 1 0 -2.190857 -1.106499 1.865089 14 1 0 -0.512301 -1.589680 1.725702 15 6 0 1.631337 1.039072 -0.174401 16 6 0 0.498511 0.772800 -1.079155 17 6 0 0.354147 -0.646549 -1.143968 18 6 0 1.359260 -1.219780 -0.211042 19 8 0 2.046385 -0.172842 0.398237 20 1 0 0.211576 1.483398 -1.838275 21 1 0 0.047214 -1.215078 -2.009284 22 8 0 2.175664 2.073516 0.104997 23 8 0 1.590437 -2.367724 0.062337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046060 0.8461223 0.6552317 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8641807055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999549 -0.020276 -0.004085 0.021764 Ang= -3.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675961114 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010613759 -0.011349909 0.011424319 2 6 -0.008544685 -0.001647859 -0.006848750 3 6 0.010635480 0.003798417 0.004856865 4 6 -0.010487688 0.009773464 -0.009426995 5 1 -0.000628447 -0.000085749 0.000447196 6 1 -0.000265075 0.000043826 -0.002204725 7 1 0.000062700 0.000648293 0.000674353 8 1 -0.000132686 0.000382269 -0.000246777 9 6 0.002599445 -0.001456742 0.002022905 10 1 -0.002393235 -0.000540199 0.001428578 11 1 -0.001475987 -0.000620964 -0.000319141 12 6 -0.000272501 0.001047398 0.000075161 13 1 0.000471154 -0.000527401 0.000682481 14 1 0.000844247 0.000918171 -0.001592344 15 6 -0.000383358 0.003296345 -0.003153830 16 6 -0.000165592 -0.026869894 0.006561247 17 6 -0.000789782 0.022922902 -0.002007072 18 6 -0.002094050 -0.001741946 -0.001210816 19 8 -0.000437424 0.000506934 -0.000864305 20 1 0.001226911 0.000804398 -0.000325799 21 1 0.000656854 -0.000026347 -0.000327455 22 8 0.000265803 0.001494596 0.001003694 23 8 0.000694157 -0.000770002 -0.000648788 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869894 RMS 0.005786701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016794094 RMS 0.002238781 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03047 -0.00217 0.00215 0.00548 0.00667 Eigenvalues --- 0.00944 0.01094 0.01292 0.01442 0.01614 Eigenvalues --- 0.02036 0.02468 0.02605 0.02935 0.03059 Eigenvalues --- 0.03317 0.03424 0.03639 0.03783 0.03976 Eigenvalues --- 0.04093 0.04243 0.04547 0.04770 0.05003 Eigenvalues --- 0.05246 0.05616 0.06361 0.06790 0.07170 Eigenvalues --- 0.07878 0.08913 0.10034 0.10400 0.10742 Eigenvalues --- 0.13435 0.14396 0.14459 0.15159 0.18026 Eigenvalues --- 0.20479 0.21063 0.22083 0.22499 0.23445 Eigenvalues --- 0.26053 0.27163 0.29090 0.29580 0.29858 Eigenvalues --- 0.31691 0.33004 0.33417 0.33907 0.34108 Eigenvalues --- 0.34322 0.34335 0.34766 0.36146 0.36248 Eigenvalues --- 0.53037 0.93323 0.943671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D28 D4 D71 1 0.63614 0.47622 0.13429 -0.13386 -0.13275 D27 D79 D7 D33 D68 1 0.12153 -0.11377 0.10795 -0.10514 -0.10421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06640 -0.08100 0.00114 -0.03047 2 R2 0.00240 -0.01077 -0.00079 -0.00217 3 R3 0.01586 -0.00630 -0.00025 0.00215 4 R4 -0.41325 0.63614 0.00000 0.00548 5 R5 0.04914 -0.05626 -0.00014 0.00667 6 R6 0.00234 0.00105 0.00093 0.00944 7 R7 0.02554 -0.01100 0.00068 0.01094 8 R8 -0.49639 0.47622 0.00059 0.01292 9 R9 -0.03721 0.04873 -0.00025 0.01442 10 R10 -0.00040 -0.00032 -0.00070 0.01614 11 R11 -0.00066 0.00101 -0.00047 0.02036 12 R12 0.00510 0.00686 0.00044 0.02468 13 R13 -0.00196 0.00086 -0.00001 0.02605 14 R14 0.00322 0.00733 0.00014 0.02935 15 R15 0.10126 0.02136 -0.00152 0.03059 16 R16 -0.00185 0.00292 0.00115 0.03317 17 R17 0.00068 -0.00296 0.00141 0.03424 18 R18 0.01923 -0.00628 0.00085 0.03639 19 R19 -0.00562 -0.01467 -0.00036 0.03783 20 R20 -0.00181 0.00127 0.00050 0.03976 21 R21 0.05660 -0.07754 -0.00065 0.04093 22 R22 0.00860 0.00349 -0.00090 0.04243 23 R23 0.01755 -0.00839 -0.00066 0.04547 24 R24 0.00663 -0.00571 -0.00202 0.04770 25 R25 0.00111 0.00299 0.00152 0.05003 26 R26 -0.00209 0.00157 0.00170 0.05246 27 A1 -0.02513 0.02490 -0.00179 0.05616 28 A2 -0.01823 0.03548 -0.00004 0.06361 29 A3 0.01371 -0.04648 -0.00091 0.06790 30 A4 -0.01880 0.02407 -0.00001 0.07170 31 A5 0.05519 -0.08647 -0.00212 0.07878 32 A6 0.05723 -0.03800 -0.00191 0.08913 33 A7 -0.01822 0.00692 -0.00049 0.10034 34 A8 -0.02550 0.02698 0.00191 0.10400 35 A9 0.03047 -0.04957 0.00096 0.10742 36 A10 -0.01008 0.00600 -0.00149 0.13435 37 A11 0.03283 -0.01677 0.00514 0.14396 38 A12 0.07490 -0.03472 0.00360 0.14459 39 A13 -0.01982 0.02388 0.00625 0.15159 40 A14 0.01079 -0.00566 -0.00195 0.18026 41 A15 0.02467 -0.02065 -0.00083 0.20479 42 A16 -0.01788 0.01409 0.00157 0.21063 43 A17 0.00692 -0.00852 -0.00227 0.22083 44 A18 0.02163 -0.01146 0.00001 0.22499 45 A19 -0.00146 -0.00693 0.00009 0.23445 46 A20 -0.00652 0.00037 0.00183 0.26053 47 A21 -0.00287 0.00088 -0.02156 0.27163 48 A22 0.01473 -0.00301 0.00034 0.29090 49 A23 -0.00831 0.01280 -0.00332 0.29580 50 A24 0.00576 -0.00484 -0.00648 0.29858 51 A25 -0.07962 0.05911 0.00173 0.31691 52 A26 -0.02404 0.02724 -0.01170 0.33004 53 A27 0.01562 -0.01877 -0.00290 0.33417 54 A28 -0.00263 0.00096 0.00092 0.33907 55 A29 0.00749 -0.01353 -0.00034 0.34108 56 A30 0.00622 0.00192 -0.00073 0.34322 57 A31 -0.00028 -0.00144 -0.00004 0.34335 58 A32 0.00357 -0.00515 -0.00074 0.34766 59 A33 -0.00523 0.00067 0.00064 0.36146 60 A34 0.00168 0.00471 0.00220 0.36248 61 A35 0.02508 -0.04265 -0.00595 0.53037 62 A36 0.02914 0.03612 0.00071 0.93323 63 A37 0.09078 -0.09015 0.00135 0.94367 64 A38 -0.00364 0.01872 0.000001000.00000 65 A39 -0.02139 -0.00926 0.000001000.00000 66 A40 -0.04664 0.03813 0.000001000.00000 67 A41 0.00534 -0.07702 0.000001000.00000 68 A42 0.02873 -0.00228 0.000001000.00000 69 A43 0.10329 -0.01895 0.000001000.00000 70 A44 -0.01622 -0.00035 0.000001000.00000 71 A45 -0.05269 0.02529 0.000001000.00000 72 A46 -0.00933 0.03153 0.000001000.00000 73 A47 0.00933 0.00282 0.000001000.00000 74 A48 -0.00617 0.00539 0.000001000.00000 75 A49 -0.00301 -0.00818 0.000001000.00000 76 A50 0.01051 -0.01519 0.000001000.00000 77 A51 -0.08008 0.10353 0.000001000.00000 78 D1 -0.03237 0.08228 0.000001000.00000 79 D2 0.02347 0.05149 0.000001000.00000 80 D3 0.10425 -0.10307 0.000001000.00000 81 D4 0.16009 -0.13386 0.000001000.00000 82 D5 0.03484 -0.04188 0.000001000.00000 83 D6 0.09068 -0.07267 0.000001000.00000 84 D7 -0.06745 0.10795 0.000001000.00000 85 D8 -0.06177 0.09478 0.000001000.00000 86 D9 -0.05450 0.08287 0.000001000.00000 87 D10 0.06617 -0.07089 0.000001000.00000 88 D11 0.07185 -0.08406 0.000001000.00000 89 D12 0.07911 -0.09598 0.000001000.00000 90 D13 -0.02367 0.04286 0.000001000.00000 91 D14 -0.01799 0.02969 0.000001000.00000 92 D15 -0.01072 0.01777 0.000001000.00000 93 D16 0.03803 0.01120 0.000001000.00000 94 D17 0.03473 -0.01780 0.000001000.00000 95 D18 0.05113 0.01005 0.000001000.00000 96 D19 0.02701 0.00820 0.000001000.00000 97 D20 0.02371 -0.02080 0.000001000.00000 98 D21 0.04011 0.00704 0.000001000.00000 99 D22 0.03803 -0.00188 0.000001000.00000 100 D23 0.03473 -0.03088 0.000001000.00000 101 D24 0.05113 -0.00303 0.000001000.00000 102 D25 0.03840 0.00616 0.000001000.00000 103 D26 -0.02655 0.01893 0.000001000.00000 104 D27 -0.11760 0.12153 0.000001000.00000 105 D28 -0.18255 0.13429 0.000001000.00000 106 D29 -0.01488 0.05455 0.000001000.00000 107 D30 -0.07983 0.06732 0.000001000.00000 108 D31 0.12641 -0.09299 0.000001000.00000 109 D32 0.13954 -0.09990 0.000001000.00000 110 D33 0.14060 -0.10514 0.000001000.00000 111 D34 -0.02427 0.01718 0.000001000.00000 112 D35 -0.01114 0.01027 0.000001000.00000 113 D36 -0.01008 0.00503 0.000001000.00000 114 D37 0.04899 -0.01823 0.000001000.00000 115 D38 0.06212 -0.02514 0.000001000.00000 116 D39 0.06317 -0.03038 0.000001000.00000 117 D40 0.00868 -0.02433 0.000001000.00000 118 D41 0.01978 -0.00878 0.000001000.00000 119 D42 0.00834 0.00969 0.000001000.00000 120 D43 0.01422 -0.01654 0.000001000.00000 121 D44 0.02532 -0.00100 0.000001000.00000 122 D45 0.01388 0.01748 0.000001000.00000 123 D46 -0.00103 -0.01052 0.000001000.00000 124 D47 0.01007 0.00503 0.000001000.00000 125 D48 -0.00137 0.02350 0.000001000.00000 126 D49 -0.00902 -0.01219 0.000001000.00000 127 D50 -0.06240 0.01794 0.000001000.00000 128 D51 0.05329 -0.02242 0.000001000.00000 129 D52 -0.00009 0.00771 0.000001000.00000 130 D53 0.03759 -0.02559 0.000001000.00000 131 D54 0.03794 -0.02117 0.000001000.00000 132 D55 0.02650 -0.02017 0.000001000.00000 133 D56 -0.05013 -0.00775 0.000001000.00000 134 D57 -0.05995 0.00782 0.000001000.00000 135 D58 -0.06798 0.01695 0.000001000.00000 136 D59 -0.03955 -0.00914 0.000001000.00000 137 D60 -0.04936 0.00643 0.000001000.00000 138 D61 -0.05739 0.01557 0.000001000.00000 139 D62 -0.05630 -0.00999 0.000001000.00000 140 D63 -0.06611 0.00559 0.000001000.00000 141 D64 -0.07414 0.01472 0.000001000.00000 142 D65 0.11999 -0.07277 0.000001000.00000 143 D66 0.06439 0.03249 0.000001000.00000 144 D67 0.02507 0.00430 0.000001000.00000 145 D68 0.18341 -0.10421 0.000001000.00000 146 D69 0.06226 0.00395 0.000001000.00000 147 D70 0.02294 -0.02424 0.000001000.00000 148 D71 0.18128 -0.13275 0.000001000.00000 149 D72 -0.02467 -0.00784 0.000001000.00000 150 D73 -0.02282 0.01754 0.000001000.00000 151 D74 -0.02436 -0.01058 0.000001000.00000 152 D75 -0.05197 0.02531 0.000001000.00000 153 D76 0.09132 -0.08635 0.000001000.00000 154 D77 0.01244 -0.03800 0.000001000.00000 155 D78 -0.01518 -0.00211 0.000001000.00000 156 D79 0.12812 -0.11377 0.000001000.00000 157 D80 -0.14791 0.06227 0.000001000.00000 158 D81 -0.17552 0.09816 0.000001000.00000 159 D82 -0.03222 -0.01349 0.000001000.00000 160 D83 -0.00909 0.04633 0.000001000.00000 161 D84 0.16970 -0.07633 0.000001000.00000 162 D85 -0.01228 0.08479 0.000001000.00000 163 D86 -0.00644 0.08570 0.000001000.00000 164 D87 -0.00019 -0.00117 0.000001000.00000 165 D88 0.00565 -0.00026 0.000001000.00000 166 D89 -0.14835 0.10030 0.000001000.00000 167 D90 -0.14251 0.10121 0.000001000.00000 168 D91 0.01523 0.00490 0.000001000.00000 169 D92 0.01007 0.00382 0.000001000.00000 RFO step: Lambda0=4.269521998D-05 Lambda=-4.08759628D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07448993 RMS(Int)= 0.00291033 Iteration 2 RMS(Cart)= 0.00347288 RMS(Int)= 0.00098143 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00098141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59546 0.01375 0.00000 0.02948 0.02968 2.62514 R2 2.05505 -0.00001 0.00000 -0.00031 -0.00031 2.05474 R3 2.87005 -0.00085 0.00000 -0.00536 -0.00425 2.86580 R4 4.24367 0.00076 0.00000 -0.01742 -0.01789 4.22577 R5 2.65476 -0.01128 0.00000 -0.02155 -0.02117 2.63359 R6 2.05527 0.00015 0.00000 -0.00021 -0.00021 2.05506 R7 2.85051 0.00372 0.00000 0.00461 0.00524 2.85575 R8 4.46908 0.00051 0.00000 -0.02308 -0.02356 4.44553 R9 2.65652 -0.00272 0.00000 -0.00213 -0.00152 2.65500 R10 2.05487 -0.00014 0.00000 0.00053 0.00053 2.05541 R11 2.05605 0.00008 0.00000 -0.00042 -0.00042 2.05563 R12 2.07034 -0.00257 0.00000 -0.00776 -0.00521 2.06512 R13 2.07461 0.00016 0.00000 0.00039 0.00039 2.07500 R14 2.93508 -0.00093 0.00000 0.00526 0.00558 2.94066 R15 6.91430 0.00038 0.00000 0.04947 0.04792 6.96222 R16 2.07528 0.00008 0.00000 -0.00061 -0.00061 2.07466 R17 2.06727 -0.00055 0.00000 -0.00080 -0.00080 2.06647 R18 2.78552 -0.00020 0.00000 -0.00101 -0.00087 2.78465 R19 2.65162 -0.00140 0.00000 0.00241 0.00260 2.65422 R20 2.27116 0.00156 0.00000 0.00059 0.00059 2.27175 R21 2.69880 -0.01679 0.00000 -0.04005 -0.04100 2.65780 R22 2.03840 0.00009 0.00000 -0.00210 -0.00076 2.03764 R23 2.80877 -0.00149 0.00000 -0.00102 -0.00124 2.80753 R24 2.04073 0.00007 0.00000 0.00111 0.00111 2.04185 R25 2.63170 -0.00044 0.00000 0.00502 0.00505 2.63676 R26 2.27235 0.00064 0.00000 -0.00063 -0.00063 2.27173 A1 2.09069 0.00065 0.00000 -0.00178 -0.00138 2.08931 A2 2.05262 -0.00061 0.00000 0.00816 0.00730 2.05991 A3 1.69296 -0.00287 0.00000 -0.01555 -0.01529 1.67767 A4 2.02851 0.00029 0.00000 -0.00075 -0.00025 2.02826 A5 1.68979 0.00131 0.00000 0.01128 0.01182 1.70161 A6 1.77392 0.00098 0.00000 -0.00718 -0.00814 1.76578 A7 2.09365 -0.00264 0.00000 -0.00207 -0.00184 2.09181 A8 2.11000 0.00172 0.00000 -0.01086 -0.01130 2.09870 A9 1.63624 -0.00007 0.00000 0.00031 0.00001 1.63624 A10 2.01177 0.00108 0.00000 0.01293 0.01329 2.02506 A11 1.74023 0.00085 0.00000 -0.01839 -0.01767 1.72256 A12 1.68268 -0.00115 0.00000 0.01741 0.01665 1.69933 A13 2.06032 0.00286 0.00000 0.00987 0.00885 2.06917 A14 2.09844 -0.00204 0.00000 -0.00262 -0.00224 2.09620 A15 2.08885 -0.00077 0.00000 -0.00178 -0.00136 2.08749 A16 2.06843 -0.00300 0.00000 0.00092 -0.00031 2.06811 A17 2.10482 0.00189 0.00000 -0.00408 -0.00363 2.10120 A18 2.08746 0.00084 0.00000 -0.00172 -0.00119 2.08627 A19 1.92674 0.00043 0.00000 0.00080 0.00184 1.92858 A20 1.88110 -0.00036 0.00000 -0.01359 -0.01243 1.86867 A21 1.95767 0.00059 0.00000 0.01356 0.00972 1.96739 A22 1.82515 0.00026 0.00000 0.01095 0.00974 1.83489 A23 1.95299 -0.00124 0.00000 -0.00489 -0.00295 1.95005 A24 1.91413 0.00033 0.00000 -0.00772 -0.00659 1.90754 A25 1.40493 -0.00022 0.00000 -0.04801 -0.04804 1.35689 A26 1.95612 -0.00138 0.00000 0.01454 0.01161 1.96773 A27 1.84378 0.00045 0.00000 0.00555 0.00598 1.84976 A28 1.94970 0.00039 0.00000 -0.01061 -0.00928 1.94041 A29 1.89954 0.00048 0.00000 0.00148 0.00254 1.90207 A30 1.95511 0.00016 0.00000 -0.00608 -0.00552 1.94959 A31 1.85239 0.00002 0.00000 -0.00494 -0.00537 1.84702 A32 1.89842 -0.00166 0.00000 -0.01137 -0.01147 1.88695 A33 2.27345 0.00119 0.00000 0.00746 0.00751 2.28096 A34 2.11128 0.00047 0.00000 0.00389 0.00393 2.11522 A35 1.72245 -0.00052 0.00000 0.01061 0.00969 1.73214 A36 1.80676 0.00184 0.00000 0.02355 0.02208 1.82884 A37 1.61058 -0.00126 0.00000 -0.04674 -0.04523 1.56535 A38 1.85988 0.00277 0.00000 0.01697 0.01645 1.87633 A39 2.11459 -0.00236 0.00000 -0.01080 -0.01252 2.10207 A40 2.20916 -0.00047 0.00000 0.00207 0.00408 2.21324 A41 1.89619 0.00183 0.00000 0.00441 0.00233 1.89852 A42 1.77239 -0.00206 0.00000 -0.01948 -0.01978 1.75261 A43 1.55174 0.00036 0.00000 0.02697 0.02870 1.58044 A44 1.86132 0.00184 0.00000 0.00156 0.00185 1.86316 A45 2.19977 -0.00085 0.00000 -0.00024 -0.00042 2.19935 A46 2.08530 -0.00131 0.00000 -0.01046 -0.01051 2.07479 A47 1.89476 -0.00076 0.00000 -0.00412 -0.00472 1.89004 A48 2.26644 0.00014 0.00000 0.00253 0.00284 2.26928 A49 2.12158 0.00064 0.00000 0.00171 0.00199 2.12356 A50 1.90160 -0.00224 0.00000 -0.00078 -0.00093 1.90068 A51 0.59474 0.00051 0.00000 0.07961 0.07970 0.67444 D1 -3.01292 0.00155 0.00000 0.02169 0.02119 -2.99173 D2 -0.09840 0.00032 0.00000 -0.00283 -0.00311 -0.10150 D3 0.63625 0.00078 0.00000 0.00995 0.00905 0.64530 D4 -2.73242 -0.00045 0.00000 -0.01457 -0.01524 -2.74766 D5 -1.23250 0.00150 0.00000 0.02504 0.02544 -1.20705 D6 1.68203 0.00027 0.00000 0.00052 0.00115 1.68318 D7 -0.80554 0.00144 0.00000 0.10293 0.10267 -0.70287 D8 1.26062 0.00155 0.00000 0.11593 0.11587 1.37649 D9 -3.01604 0.00202 0.00000 0.10800 0.10832 -2.90772 D10 2.82562 0.00058 0.00000 0.09203 0.09139 2.91701 D11 -1.39141 0.00069 0.00000 0.10503 0.10459 -1.28682 D12 0.61511 0.00116 0.00000 0.09709 0.09704 0.71215 D13 1.01599 -0.00158 0.00000 0.08316 0.08226 1.09825 D14 3.08214 -0.00147 0.00000 0.09615 0.09547 -3.10558 D15 -1.19452 -0.00100 0.00000 0.08822 0.08792 -1.10660 D16 0.89298 -0.00073 0.00000 0.07448 0.07420 0.96717 D17 2.85088 0.00106 0.00000 0.06907 0.06828 2.91916 D18 -1.33967 -0.00040 0.00000 0.06255 0.06177 -1.27791 D19 3.00918 -0.00039 0.00000 0.07175 0.07195 3.08113 D20 -1.31610 0.00140 0.00000 0.06635 0.06603 -1.25007 D21 0.77653 -0.00006 0.00000 0.05983 0.05952 0.83605 D22 -1.20368 0.00055 0.00000 0.07257 0.07316 -1.13053 D23 0.75422 0.00234 0.00000 0.06716 0.06724 0.82146 D24 2.84685 0.00088 0.00000 0.06064 0.06073 2.90758 D25 2.94893 -0.00062 0.00000 -0.00482 -0.00457 2.94436 D26 0.09151 -0.00069 0.00000 -0.02589 -0.02575 0.06576 D27 -0.59806 0.00007 0.00000 -0.00188 -0.00112 -0.59918 D28 2.82771 0.00000 0.00000 -0.02295 -0.02230 2.80540 D29 1.14316 -0.00103 0.00000 0.01697 0.01648 1.15964 D30 -1.71426 -0.00110 0.00000 -0.00410 -0.00470 -1.71896 D31 2.55966 0.00035 0.00000 0.11275 0.11291 2.67257 D32 -1.73998 0.00068 0.00000 0.11870 0.11857 -1.62142 D33 0.36875 0.00121 0.00000 0.10841 0.10803 0.47679 D34 -0.96939 0.00018 0.00000 0.11257 0.11317 -0.85622 D35 1.01415 0.00051 0.00000 0.11852 0.11883 1.13298 D36 3.12289 0.00104 0.00000 0.10823 0.10829 -3.05201 D37 0.84445 0.00080 0.00000 0.10375 0.10503 0.94949 D38 2.82799 0.00114 0.00000 0.10970 0.11069 2.93868 D39 -1.34646 0.00166 0.00000 0.09941 0.10016 -1.24630 D40 -3.04636 -0.00444 0.00000 0.04692 0.04713 -2.99923 D41 -1.13572 -0.00122 0.00000 0.07397 0.07357 -1.06215 D42 1.10755 -0.00170 0.00000 0.06602 0.06761 1.17516 D43 1.12046 -0.00185 0.00000 0.05229 0.05210 1.17256 D44 3.03110 0.00136 0.00000 0.07935 0.07854 3.10964 D45 -1.00881 0.00089 0.00000 0.07140 0.07258 -0.93624 D46 -0.92267 -0.00287 0.00000 0.03847 0.03813 -0.88454 D47 0.98798 0.00035 0.00000 0.06553 0.06457 1.05254 D48 -3.05194 -0.00013 0.00000 0.05757 0.05860 -2.99334 D49 0.07430 -0.00070 0.00000 -0.05633 -0.05632 0.01798 D50 -2.84253 0.00037 0.00000 -0.03174 -0.03191 -2.87445 D51 2.93333 -0.00084 0.00000 -0.03554 -0.03540 2.89793 D52 0.01649 0.00022 0.00000 -0.01095 -0.01099 0.00550 D53 -0.47026 -0.00052 0.00000 -0.01893 -0.01787 -0.48813 D54 -2.48916 -0.00043 0.00000 -0.00937 -0.00948 -2.49864 D55 1.72329 -0.00034 0.00000 -0.00419 -0.00591 1.71738 D56 0.29091 -0.00030 0.00000 -0.14284 -0.14304 0.14787 D57 -1.74190 -0.00035 0.00000 -0.15905 -0.15893 -1.90083 D58 2.49849 -0.00077 0.00000 -0.15032 -0.15069 2.34780 D59 -1.88556 -0.00037 0.00000 -0.15057 -0.15072 -2.03628 D60 2.36482 -0.00041 0.00000 -0.16678 -0.16662 2.19820 D61 0.32202 -0.00083 0.00000 -0.15805 -0.15837 0.16364 D62 2.38046 -0.00016 0.00000 -0.15638 -0.15689 2.22358 D63 0.34765 -0.00021 0.00000 -0.17259 -0.17278 0.17488 D64 -1.69514 -0.00063 0.00000 -0.16387 -0.16454 -1.85968 D65 -1.92429 -0.00039 0.00000 0.12982 0.12703 -1.79726 D66 1.75381 0.00222 0.00000 0.06836 0.06730 1.82112 D67 -0.11349 -0.00026 0.00000 0.03504 0.03551 -0.07799 D68 -2.81871 -0.00017 0.00000 0.01674 0.01680 -2.80191 D69 -1.37820 0.00220 0.00000 0.07087 0.06990 -1.30830 D70 3.03769 -0.00028 0.00000 0.03755 0.03810 3.07578 D71 0.33247 -0.00020 0.00000 0.01924 0.01939 0.35186 D72 0.12892 0.00015 0.00000 -0.01105 -0.01129 0.11763 D73 -3.02120 0.00018 0.00000 -0.01324 -0.01356 -3.03475 D74 0.14646 -0.00181 0.00000 -0.08944 -0.08992 0.05654 D75 -1.75157 -0.00109 0.00000 -0.06985 -0.06923 -1.82081 D76 1.93969 -0.00025 0.00000 -0.04985 -0.04960 1.89009 D77 1.95305 -0.00082 0.00000 -0.06389 -0.06532 1.88773 D78 0.05502 -0.00011 0.00000 -0.04429 -0.04464 0.01038 D79 -2.53691 0.00073 0.00000 -0.02430 -0.02500 -2.56191 D80 -1.65574 -0.00146 0.00000 -0.04815 -0.05017 -1.70590 D81 2.72941 -0.00074 0.00000 -0.02856 -0.02948 2.69993 D82 0.13749 0.00010 0.00000 -0.00856 -0.00985 0.12764 D83 -1.29678 0.00101 0.00000 0.05045 0.04624 -1.25054 D84 2.37357 0.00043 0.00000 0.02547 0.02175 2.39532 D85 -1.96288 -0.00136 0.00000 0.04286 0.04483 -1.91806 D86 1.14782 -0.00071 0.00000 0.04738 0.04904 1.19686 D87 0.02125 0.00045 0.00000 0.04017 0.03988 0.06113 D88 3.13195 0.00110 0.00000 0.04469 0.04409 -3.10714 D89 2.65618 -0.00024 0.00000 0.02524 0.02532 2.68151 D90 -0.51630 0.00041 0.00000 0.02976 0.02954 -0.48676 D91 -0.09348 -0.00050 0.00000 -0.01839 -0.01775 -0.11123 D92 3.07594 -0.00108 0.00000 -0.02250 -0.02157 3.05437 Item Value Threshold Converged? Maximum Force 0.016794 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.331913 0.001800 NO RMS Displacement 0.074288 0.001200 NO Predicted change in Energy=-3.133460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308209 -1.476022 0.077123 2 6 0 -1.218495 1.256451 0.078482 3 6 0 -2.185496 0.620555 -0.697903 4 6 0 -2.223118 -0.783882 -0.706245 5 1 0 -1.224700 -2.555868 -0.018923 6 1 0 -1.047340 2.324108 -0.037493 7 1 0 -2.725082 1.177068 -1.460907 8 1 0 -2.787675 -1.300595 -1.479275 9 6 0 -0.780604 0.653639 1.393240 10 1 0 0.241050 0.958769 1.632754 11 1 0 -1.404959 1.102185 2.177256 12 6 0 -0.943115 -0.893571 1.428890 13 1 0 -1.771335 -1.150203 2.102312 14 1 0 -0.058192 -1.383669 1.844250 15 6 0 1.694597 0.908612 -0.382156 16 6 0 0.571528 0.465437 -1.226981 17 6 0 0.495574 -0.935536 -1.129011 18 6 0 1.575892 -1.359101 -0.201240 19 8 0 2.207420 -0.214724 0.287098 20 1 0 0.233128 1.074834 -2.049658 21 1 0 0.186560 -1.611420 -1.913337 22 8 0 2.161996 2.002791 -0.210428 23 8 0 1.904694 -2.460448 0.151009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733946 0.000000 3 C 2.401236 1.393638 0.000000 4 C 1.389166 2.405830 1.404965 0.000000 5 H 1.087321 3.813568 3.387301 2.146901 0.000000 6 H 3.810797 1.087491 2.152587 3.389584 4.883233 7 H 3.378158 2.155417 1.087674 2.160279 4.273790 8 H 2.154522 3.380446 2.159625 1.087793 2.480167 9 C 2.558513 1.511198 2.519463 2.924918 3.534453 10 H 3.278475 2.152824 3.381491 3.818360 4.150799 11 H 3.326721 2.112681 3.017904 3.541357 4.270486 12 C 1.516515 2.553827 2.891252 2.491835 2.222315 13 H 2.102863 3.192726 3.338910 2.868151 2.602757 14 H 2.166520 3.381490 3.873613 3.398775 2.491225 15 C 3.861899 2.969728 3.903561 4.279960 4.544982 16 C 3.000561 2.352471 2.811613 3.105159 3.716736 17 C 2.236184 3.033295 3.129762 2.755543 2.610960 18 C 2.899861 3.837702 4.279456 3.875356 3.051034 19 O 3.740937 3.734270 4.578823 4.576061 4.165819 20 H 3.661391 2.582474 2.807730 3.360465 4.408077 21 H 2.492910 3.763802 3.476441 2.819298 2.544100 22 O 4.922109 3.473934 4.587908 5.219254 5.682232 23 O 3.361146 4.855400 5.190654 4.537025 3.135457 6 7 8 9 10 6 H 0.000000 7 H 2.481255 0.000000 8 H 4.271530 2.478522 0.000000 9 C 2.215539 3.493011 4.012319 0.000000 10 H 2.512733 4.291426 4.895164 1.092817 0.000000 11 H 2.554623 3.870990 4.588624 1.098041 1.739655 12 C 3.537598 3.976667 3.467780 1.556130 2.207933 13 H 4.144124 4.361463 3.726034 2.176735 2.952615 14 H 4.273989 4.959207 4.301487 2.208147 2.370926 15 C 3.104938 4.557338 5.116153 3.056740 2.484990 16 C 2.736836 3.380647 3.803520 2.954528 2.920732 17 C 3.767927 3.865990 3.321998 3.242816 3.358649 18 C 4.524841 5.149494 4.547253 3.485191 3.243124 19 O 4.140591 5.414996 5.408341 3.302407 2.656028 20 H 2.692414 3.017960 3.885003 3.613669 3.684250 21 H 4.530969 4.056848 3.021770 4.123027 4.379909 22 O 3.230014 5.111658 6.084536 3.612597 2.859605 23 O 5.625124 6.104476 5.101118 4.295521 4.080971 11 12 13 14 15 11 H 0.000000 12 C 2.180916 0.000000 13 H 2.283221 1.097864 0.000000 14 H 2.846778 1.093530 1.748130 0.000000 15 C 4.024340 3.672230 4.735397 3.644682 0.000000 16 C 3.987578 3.345848 4.379896 3.639808 1.473572 17 C 4.323857 2.935037 3.953024 3.057410 2.323001 18 C 4.538793 3.036352 4.068650 2.618179 2.278013 19 O 4.284417 3.419121 4.472204 2.987332 1.404555 20 H 4.533308 4.166349 5.119327 4.614285 2.223529 21 H 5.160382 3.600271 4.491271 3.772431 3.311986 22 O 4.385807 4.551702 5.546281 4.540821 1.202157 23 O 5.268001 3.492577 4.363200 2.807034 3.417452 16 17 18 19 20 16 C 0.000000 17 C 1.406448 0.000000 18 C 2.321601 1.485682 0.000000 19 O 2.330493 2.335669 1.395313 0.000000 20 H 1.078275 2.226670 3.338218 3.319822 0.000000 21 H 2.220950 1.080498 2.219275 3.297961 2.690114 22 O 2.434425 3.500647 3.412612 2.273097 2.822128 23 O 3.498142 2.439145 1.202147 2.270119 4.487236 21 22 23 21 H 0.000000 22 O 4.456991 0.000000 23 O 2.816799 4.485237 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455233 -1.313825 -0.012082 2 6 0 -1.374652 1.409874 0.210251 3 6 0 -2.315930 0.837200 -0.643134 4 6 0 -2.348634 -0.562108 -0.764769 5 1 0 -1.365317 -2.382458 -0.191535 6 1 0 -1.203648 2.483541 0.185128 7 1 0 -2.834338 1.452439 -1.375097 8 1 0 -2.888146 -1.015881 -1.593207 9 6 0 -0.974212 0.704279 1.485203 10 1 0 0.038820 0.990218 1.778894 11 1 0 -1.623178 1.088136 2.283446 12 6 0 -1.132588 -0.840977 1.392244 13 1 0 -1.979689 -1.151385 2.017842 14 1 0 -0.258842 -1.361903 1.793505 15 6 0 1.552030 1.102644 -0.189032 16 6 0 0.456158 0.727402 -1.099897 17 6 0 0.381955 -0.676989 -1.116482 18 6 0 1.435490 -1.172382 -0.193498 19 8 0 2.048363 -0.070133 0.403439 20 1 0 0.140453 1.400310 -1.881050 21 1 0 0.098735 -1.288285 -1.961218 22 8 0 2.010467 2.180018 0.083512 23 8 0 1.757276 -2.298065 0.079356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975268 0.8516572 0.6571249 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2343152206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 0.027773 0.000491 -0.031203 Ang= 4.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678745201 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001855168 -0.001751247 0.002568497 2 6 -0.002177721 -0.000979840 -0.001887943 3 6 0.002909677 0.000690733 0.001304958 4 6 -0.002199487 0.002561929 -0.002451408 5 1 -0.000406081 -0.000074265 0.000332807 6 1 -0.000188539 -0.000009769 -0.000463759 7 1 -0.000078709 0.000149247 0.000274988 8 1 -0.000051917 0.000048303 -0.000055755 9 6 0.000566606 -0.000168731 0.000315676 10 1 0.000089062 0.000321346 0.000860573 11 1 -0.000329885 -0.000149820 -0.000133506 12 6 -0.000126466 -0.000108843 0.000145562 13 1 0.000338179 -0.000417894 0.000267773 14 1 0.000425036 0.000205634 -0.000637771 15 6 0.000203721 0.000427778 -0.000947345 16 6 -0.002140220 -0.008073681 0.002160698 17 6 0.000919089 0.006671361 -0.000364207 18 6 -0.000620473 -0.000149621 -0.000326342 19 8 -0.000510576 0.000209397 -0.000021928 20 1 0.001337921 0.000408334 -0.001132845 21 1 0.000138677 0.000133654 -0.000058923 22 8 -0.000241367 0.000348750 0.000485665 23 8 0.000288307 -0.000292758 -0.000235464 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073681 RMS 0.001612193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005408038 RMS 0.000630988 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03081 -0.00251 0.00149 0.00397 0.00571 Eigenvalues --- 0.00723 0.01038 0.01256 0.01435 0.01612 Eigenvalues --- 0.01952 0.02457 0.02588 0.02873 0.03046 Eigenvalues --- 0.03315 0.03414 0.03625 0.03789 0.03973 Eigenvalues --- 0.04109 0.04236 0.04551 0.04795 0.05005 Eigenvalues --- 0.05242 0.05609 0.06349 0.06788 0.07187 Eigenvalues --- 0.07876 0.08931 0.10016 0.10432 0.10703 Eigenvalues --- 0.13538 0.14446 0.14637 0.15542 0.18095 Eigenvalues --- 0.20532 0.21100 0.22098 0.22585 0.23491 Eigenvalues --- 0.26068 0.28691 0.29208 0.29644 0.30205 Eigenvalues --- 0.31736 0.33397 0.33897 0.34100 0.34283 Eigenvalues --- 0.34334 0.34398 0.34792 0.36150 0.36301 Eigenvalues --- 0.53321 0.93323 0.943721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D28 D4 1 0.63668 0.46289 -0.14733 0.13214 -0.13089 D27 A51 D68 D81 D7 1 0.11968 0.11695 -0.11368 0.11354 0.11280 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06153 -0.08562 0.00006 -0.03081 2 R2 0.00261 -0.01093 0.00126 -0.00251 3 R3 0.02083 -0.01031 0.00116 0.00149 4 R4 -0.42132 0.63668 0.00070 0.00397 5 R5 0.05891 -0.04926 -0.00020 0.00571 6 R6 0.00252 0.00095 -0.00037 0.00723 7 R7 0.02398 -0.01169 0.00032 0.01038 8 R8 -0.50495 0.46289 -0.00020 0.01256 9 R9 -0.03773 0.05158 -0.00018 0.01435 10 R10 -0.00054 -0.00038 -0.00006 0.01612 11 R11 -0.00060 0.00113 -0.00036 0.01952 12 R12 0.01005 0.00293 0.00011 0.02457 13 R13 -0.00214 0.00074 -0.00011 0.02588 14 R14 0.00219 0.00520 -0.00054 0.02873 15 R15 0.08708 0.00501 -0.00025 0.03046 16 R16 -0.00181 0.00305 0.00024 0.03315 17 R17 0.00095 -0.00298 -0.00008 0.03414 18 R18 0.02064 -0.00758 -0.00001 0.03625 19 R19 -0.00531 -0.01427 -0.00008 0.03789 20 R20 -0.00207 0.00095 0.00003 0.03973 21 R21 0.06763 -0.06131 -0.00033 0.04109 22 R22 0.01148 0.00022 -0.00008 0.04236 23 R23 0.01796 -0.00663 0.00007 0.04551 24 R24 0.00673 -0.00560 -0.00038 0.04795 25 R25 0.00080 0.00509 0.00046 0.05005 26 R26 -0.00207 0.00122 0.00016 0.05242 27 A1 -0.02342 0.02486 -0.00020 0.05609 28 A2 -0.02054 0.03201 -0.00022 0.06349 29 A3 0.01902 -0.04889 -0.00008 0.06788 30 A4 -0.02024 0.02653 0.00008 0.07187 31 A5 0.05611 -0.08942 0.00008 0.07876 32 A6 0.05842 -0.03462 -0.00015 0.08931 33 A7 -0.01816 0.01354 0.00032 0.10016 34 A8 -0.02629 0.02398 -0.00023 0.10432 35 A9 0.03443 -0.05038 0.00023 0.10703 36 A10 -0.01217 0.00232 -0.00026 0.13538 37 A11 0.04102 -0.02442 -0.00014 0.14446 38 A12 0.07016 -0.02659 0.00122 0.14637 39 A13 -0.02119 0.01835 -0.00218 0.15542 40 A14 0.01044 -0.00182 -0.00008 0.18095 41 A15 0.02502 -0.01880 0.00011 0.20532 42 A16 -0.02017 0.02000 0.00049 0.21100 43 A17 0.00965 -0.01150 0.00048 0.22098 44 A18 0.02430 -0.01463 0.00055 0.22585 45 A19 -0.00055 -0.01186 -0.00006 0.23491 46 A20 -0.00135 -0.00147 0.00012 0.26068 47 A21 -0.01045 0.00672 0.00293 0.28691 48 A22 0.01076 0.00061 0.00141 0.29208 49 A23 -0.00491 0.01209 -0.00074 0.29644 50 A24 0.00839 -0.00714 0.00273 0.30205 51 A25 -0.06825 0.05292 -0.00041 0.31736 52 A26 -0.02439 0.02465 0.00045 0.33397 53 A27 0.01461 -0.01886 -0.00076 0.33897 54 A28 -0.00232 0.00409 0.00080 0.34100 55 A29 0.00717 -0.01486 0.00284 0.34283 56 A30 0.00582 0.00479 0.00030 0.34334 57 A31 0.00164 -0.00365 -0.00407 0.34398 58 A32 0.00605 -0.00600 -0.00142 0.34792 59 A33 -0.00713 0.00083 0.00028 0.36150 60 A34 0.00111 0.00552 0.00137 0.36301 61 A35 0.02682 -0.02687 -0.00245 0.53321 62 A36 0.02619 0.03498 0.00002 0.93323 63 A37 0.10282 -0.10634 0.00032 0.94372 64 A38 -0.00888 0.02041 0.000001000.00000 65 A39 -0.01845 -0.01067 0.000001000.00000 66 A40 -0.04663 0.03713 0.000001000.00000 67 A41 0.00442 -0.07937 0.000001000.00000 68 A42 0.03407 0.00326 0.000001000.00000 69 A43 0.10304 -0.02382 0.000001000.00000 70 A44 -0.01518 -0.00577 0.000001000.00000 71 A45 -0.05777 0.03162 0.000001000.00000 72 A46 -0.00941 0.03401 0.000001000.00000 73 A47 0.00930 0.00473 0.000001000.00000 74 A48 -0.00636 0.00515 0.000001000.00000 75 A49 -0.00284 -0.00982 0.000001000.00000 76 A50 0.01184 -0.01234 0.000001000.00000 77 A51 -0.09850 0.11695 0.000001000.00000 78 D1 -0.03887 0.08787 0.000001000.00000 79 D2 0.02614 0.05843 0.000001000.00000 80 D3 0.10677 -0.10145 0.000001000.00000 81 D4 0.17178 -0.13089 0.000001000.00000 82 D5 0.03312 -0.04106 0.000001000.00000 83 D6 0.09813 -0.07051 0.000001000.00000 84 D7 -0.09280 0.11280 0.000001000.00000 85 D8 -0.08840 0.09643 0.000001000.00000 86 D9 -0.07948 0.08363 0.000001000.00000 87 D10 0.04868 -0.06941 0.000001000.00000 88 D11 0.05308 -0.08578 0.000001000.00000 89 D12 0.06200 -0.09858 0.000001000.00000 90 D13 -0.04245 0.04510 0.000001000.00000 91 D14 -0.03806 0.02873 0.000001000.00000 92 D15 -0.02914 0.01593 0.000001000.00000 93 D16 0.01890 0.02020 0.000001000.00000 94 D17 0.01855 -0.01130 0.000001000.00000 95 D18 0.03519 0.01871 0.000001000.00000 96 D19 0.01044 0.01679 0.000001000.00000 97 D20 0.01009 -0.01471 0.000001000.00000 98 D21 0.02672 0.01531 0.000001000.00000 99 D22 0.02091 0.00918 0.000001000.00000 100 D23 0.02056 -0.02232 0.000001000.00000 101 D24 0.03719 0.00769 0.000001000.00000 102 D25 0.04275 0.00601 0.000001000.00000 103 D26 -0.02164 0.01847 0.000001000.00000 104 D27 -0.12079 0.11968 0.000001000.00000 105 D28 -0.18518 0.13214 0.000001000.00000 106 D29 -0.02243 0.06227 0.000001000.00000 107 D30 -0.08682 0.07473 0.000001000.00000 108 D31 0.10829 -0.08583 0.000001000.00000 109 D32 0.11998 -0.09187 0.000001000.00000 110 D33 0.12321 -0.09766 0.000001000.00000 111 D34 -0.05041 0.02592 0.000001000.00000 112 D35 -0.03873 0.01988 0.000001000.00000 113 D36 -0.03550 0.01409 0.000001000.00000 114 D37 0.03073 -0.01553 0.000001000.00000 115 D38 0.04241 -0.02157 0.000001000.00000 116 D39 0.04564 -0.02736 0.000001000.00000 117 D40 -0.00322 -0.01856 0.000001000.00000 118 D41 0.00374 0.00366 0.000001000.00000 119 D42 -0.00604 0.01454 0.000001000.00000 120 D43 0.00100 -0.01737 0.000001000.00000 121 D44 0.00797 0.00484 0.000001000.00000 122 D45 -0.00181 0.01573 0.000001000.00000 123 D46 -0.01262 -0.00782 0.000001000.00000 124 D47 -0.00566 0.01440 0.000001000.00000 125 D48 -0.01544 0.02528 0.000001000.00000 126 D49 0.00312 -0.01690 0.000001000.00000 127 D50 -0.05923 0.01189 0.000001000.00000 128 D51 0.06499 -0.02672 0.000001000.00000 129 D52 0.00264 0.00207 0.000001000.00000 130 D53 0.04669 -0.02416 0.000001000.00000 131 D54 0.04271 -0.01714 0.000001000.00000 132 D55 0.02879 -0.01529 0.000001000.00000 133 D56 -0.01960 -0.01756 0.000001000.00000 134 D57 -0.02765 0.00062 0.000001000.00000 135 D58 -0.03747 0.01147 0.000001000.00000 136 D59 -0.00681 -0.01654 0.000001000.00000 137 D60 -0.01486 0.00164 0.000001000.00000 138 D61 -0.02468 0.01249 0.000001000.00000 139 D62 -0.02226 -0.01996 0.000001000.00000 140 D63 -0.03031 -0.00178 0.000001000.00000 141 D64 -0.04013 0.00907 0.000001000.00000 142 D65 0.09469 -0.07566 0.000001000.00000 143 D66 0.05521 0.03033 0.000001000.00000 144 D67 0.01885 -0.00289 0.000001000.00000 145 D68 0.18875 -0.11368 0.000001000.00000 146 D69 0.05180 -0.00332 0.000001000.00000 147 D70 0.01543 -0.03654 0.000001000.00000 148 D71 0.18533 -0.14733 0.000001000.00000 149 D72 -0.02414 -0.00691 0.000001000.00000 150 D73 -0.02118 0.02289 0.000001000.00000 151 D74 -0.00865 -0.01506 0.000001000.00000 152 D75 -0.04243 0.01744 0.000001000.00000 153 D76 0.10278 -0.09696 0.000001000.00000 154 D77 0.02827 -0.02366 0.000001000.00000 155 D78 -0.00551 0.00885 0.000001000.00000 156 D79 0.13970 -0.10556 0.000001000.00000 157 D80 -0.14595 0.08103 0.000001000.00000 158 D81 -0.17973 0.11354 0.000001000.00000 159 D82 -0.03452 -0.00087 0.000001000.00000 160 D83 -0.02978 0.03346 0.000001000.00000 161 D84 0.16379 -0.09254 0.000001000.00000 162 D85 -0.02364 0.07528 0.000001000.00000 163 D86 -0.01924 0.07760 0.000001000.00000 164 D87 -0.00993 -0.01225 0.000001000.00000 165 D88 -0.00552 -0.00992 0.000001000.00000 166 D89 -0.16134 0.09282 0.000001000.00000 167 D90 -0.15694 0.09515 0.000001000.00000 168 D91 0.02059 0.01133 0.000001000.00000 169 D92 0.01671 0.00898 0.000001000.00000 RFO step: Lambda0=1.344682683D-07 Lambda=-3.14491691D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.06660031 RMS(Int)= 0.00307530 Iteration 2 RMS(Cart)= 0.00441646 RMS(Int)= 0.00103723 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00103718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 0.00293 0.00000 0.02730 0.02721 2.65235 R2 2.05474 0.00001 0.00000 0.00111 0.00111 2.05585 R3 2.86580 -0.00031 0.00000 0.00384 0.00318 2.86898 R4 4.22577 0.00032 0.00000 -0.02821 -0.02826 4.19752 R5 2.63359 -0.00306 0.00000 -0.03758 -0.03744 2.59616 R6 2.05506 0.00001 0.00000 0.00031 0.00031 2.05537 R7 2.85575 0.00091 0.00000 0.00834 0.00909 2.86484 R8 4.44553 -0.00005 0.00000 0.15488 0.15648 4.60201 R9 2.65500 -0.00116 0.00000 -0.00585 -0.00580 2.64920 R10 2.05541 -0.00008 0.00000 0.00052 0.00052 2.05593 R11 2.05563 0.00004 0.00000 -0.00070 -0.00070 2.05493 R12 2.06512 -0.00012 0.00000 0.01374 0.01241 2.07753 R13 2.07500 0.00003 0.00000 0.00126 0.00126 2.07626 R14 2.94066 -0.00002 0.00000 0.00958 0.00857 2.94923 R15 6.96222 0.00031 0.00000 0.12978 0.12884 7.09106 R16 2.07466 0.00001 0.00000 -0.00140 -0.00140 2.07327 R17 2.06647 0.00001 0.00000 -0.00003 -0.00003 2.06644 R18 2.78465 -0.00019 0.00000 0.00878 0.00870 2.79335 R19 2.65422 -0.00057 0.00000 -0.00221 -0.00103 2.65319 R20 2.27175 0.00029 0.00000 0.00145 0.00145 2.27319 R21 2.65780 -0.00541 0.00000 -0.05381 -0.05411 2.60370 R22 2.03764 0.00047 0.00000 0.01245 0.01360 2.05124 R23 2.80753 -0.00048 0.00000 -0.00397 -0.00477 2.80276 R24 2.04185 -0.00008 0.00000 -0.00026 -0.00026 2.04159 R25 2.63676 -0.00032 0.00000 -0.01494 -0.01400 2.62276 R26 2.27173 0.00028 0.00000 0.00124 0.00124 2.27297 A1 2.08931 0.00007 0.00000 -0.01561 -0.01559 2.07372 A2 2.05991 0.00021 0.00000 0.00630 0.00623 2.06614 A3 1.67767 -0.00054 0.00000 0.02430 0.02350 1.70117 A4 2.02826 -0.00018 0.00000 -0.00564 -0.00619 2.02208 A5 1.70161 0.00046 0.00000 0.00434 0.00471 1.70632 A6 1.76578 -0.00012 0.00000 0.00170 0.00232 1.76810 A7 2.09181 -0.00073 0.00000 -0.01922 -0.01909 2.07272 A8 2.09870 0.00066 0.00000 0.01509 0.01425 2.11295 A9 1.63624 0.00007 0.00000 -0.00895 -0.00915 1.62710 A10 2.02506 0.00013 0.00000 0.00557 0.00614 2.03120 A11 1.72256 0.00030 0.00000 0.04178 0.04100 1.76355 A12 1.69933 -0.00050 0.00000 -0.03615 -0.03430 1.66504 A13 2.06917 0.00076 0.00000 0.01345 0.01353 2.08271 A14 2.09620 -0.00052 0.00000 -0.00740 -0.00757 2.08863 A15 2.08749 -0.00023 0.00000 -0.00286 -0.00286 2.08463 A16 2.06811 -0.00084 0.00000 -0.01391 -0.01405 2.05407 A17 2.10120 0.00049 0.00000 0.00323 0.00335 2.10455 A18 2.08627 0.00029 0.00000 0.00795 0.00792 2.09419 A19 1.92858 0.00021 0.00000 0.00945 0.01044 1.93902 A20 1.86867 -0.00003 0.00000 0.00098 0.00084 1.86951 A21 1.96739 -0.00012 0.00000 -0.00642 -0.00619 1.96121 A22 1.83489 -0.00004 0.00000 -0.01640 -0.01612 1.81876 A23 1.95005 -0.00015 0.00000 0.00659 0.00509 1.95513 A24 1.90754 0.00014 0.00000 0.00484 0.00506 1.91260 A25 1.35689 -0.00008 0.00000 0.03974 0.03820 1.39509 A26 1.96773 -0.00050 0.00000 -0.00472 -0.00470 1.96302 A27 1.84976 0.00011 0.00000 0.00285 0.00258 1.85234 A28 1.94041 0.00006 0.00000 -0.00397 -0.00380 1.93661 A29 1.90207 0.00026 0.00000 0.01048 0.01085 1.91292 A30 1.94959 0.00014 0.00000 -0.00780 -0.00824 1.94136 A31 1.84702 -0.00004 0.00000 0.00490 0.00494 1.85196 A32 1.88695 -0.00037 0.00000 0.00900 0.00729 1.89424 A33 2.28096 0.00019 0.00000 -0.00214 -0.00170 2.27925 A34 2.11522 0.00018 0.00000 -0.00729 -0.00677 2.10845 A35 1.73214 -0.00047 0.00000 -0.12547 -0.12463 1.60751 A36 1.82884 0.00051 0.00000 0.00062 -0.00188 1.82696 A37 1.56535 -0.00001 0.00000 0.10596 0.10479 1.67014 A38 1.87633 0.00072 0.00000 -0.00876 -0.01173 1.86460 A39 2.10207 -0.00045 0.00000 -0.01090 -0.00521 2.09686 A40 2.21324 -0.00032 0.00000 0.01897 0.01573 2.22898 A41 1.89852 0.00045 0.00000 -0.00064 0.00109 1.89961 A42 1.75261 -0.00073 0.00000 -0.00851 -0.00814 1.74447 A43 1.58044 0.00024 0.00000 0.01721 0.01601 1.59645 A44 1.86316 0.00067 0.00000 0.01565 0.01361 1.87677 A45 2.19935 -0.00045 0.00000 -0.00176 -0.00160 2.19775 A46 2.07479 -0.00027 0.00000 -0.02114 -0.01965 2.05514 A47 1.89004 -0.00030 0.00000 -0.00243 -0.00483 1.88520 A48 2.26928 0.00010 0.00000 -0.00486 -0.00365 2.26563 A49 2.12356 0.00020 0.00000 0.00739 0.00857 2.13213 A50 1.90068 -0.00076 0.00000 -0.01436 -0.01518 1.88550 A51 0.67444 -0.00021 0.00000 -0.04349 -0.03895 0.63549 D1 -2.99173 0.00024 0.00000 -0.04365 -0.04352 -3.03525 D2 -0.10150 0.00002 0.00000 -0.05472 -0.05448 -0.15598 D3 0.64530 0.00008 0.00000 -0.00958 -0.00926 0.63604 D4 -2.74766 -0.00015 0.00000 -0.02065 -0.02022 -2.76788 D5 -1.20705 0.00047 0.00000 -0.02744 -0.02773 -1.23479 D6 1.68318 0.00025 0.00000 -0.03852 -0.03870 1.64448 D7 -0.70287 0.00042 0.00000 -0.00029 -0.00070 -0.70356 D8 1.37649 0.00052 0.00000 0.01167 0.01155 1.38804 D9 -2.90772 0.00057 0.00000 0.01709 0.01694 -2.89078 D10 2.91701 0.00019 0.00000 0.03557 0.03536 2.95237 D11 -1.28682 0.00029 0.00000 0.04754 0.04761 -1.23921 D12 0.71215 0.00034 0.00000 0.05296 0.05300 0.76515 D13 1.09825 -0.00022 0.00000 0.03143 0.03065 1.12890 D14 -3.10558 -0.00012 0.00000 0.04340 0.04290 -3.06268 D15 -1.10660 -0.00007 0.00000 0.04882 0.04829 -1.05832 D16 0.96717 -0.00027 0.00000 -0.01036 -0.01006 0.95711 D17 2.91916 0.00031 0.00000 0.00301 0.00178 2.92094 D18 -1.27791 0.00000 0.00000 -0.01587 -0.01585 -1.29376 D19 3.08113 -0.00022 0.00000 -0.02024 -0.01979 3.06134 D20 -1.25007 0.00036 0.00000 -0.00686 -0.00795 -1.25802 D21 0.83605 0.00005 0.00000 -0.02574 -0.02558 0.81047 D22 -1.13053 -0.00030 0.00000 -0.02444 -0.02428 -1.15481 D23 0.82146 0.00028 0.00000 -0.01106 -0.01244 0.80902 D24 2.90758 -0.00003 0.00000 -0.02994 -0.03008 2.87750 D25 2.94436 -0.00010 0.00000 0.00205 0.00193 2.94629 D26 0.06576 -0.00015 0.00000 -0.01114 -0.01124 0.05452 D27 -0.59918 0.00008 0.00000 0.00738 0.00693 -0.59225 D28 2.80540 0.00002 0.00000 -0.00581 -0.00624 2.79916 D29 1.15964 -0.00035 0.00000 -0.03771 -0.03662 1.12303 D30 -1.71896 -0.00040 0.00000 -0.05090 -0.04979 -1.76875 D31 2.67257 0.00009 0.00000 -0.00767 -0.00832 2.66425 D32 -1.62142 0.00013 0.00000 -0.02173 -0.02168 -1.64309 D33 0.47679 0.00021 0.00000 -0.01893 -0.01857 0.45822 D34 -0.85622 0.00005 0.00000 -0.00816 -0.00910 -0.86532 D35 1.13298 0.00010 0.00000 -0.02223 -0.02245 1.11053 D36 -3.05201 0.00018 0.00000 -0.01943 -0.01934 -3.07135 D37 0.94949 0.00016 0.00000 0.02161 0.02074 0.97022 D38 2.93868 0.00020 0.00000 0.00754 0.00738 2.94607 D39 -1.24630 0.00028 0.00000 0.01034 0.01049 -1.23581 D40 -2.99923 -0.00104 0.00000 0.04825 0.04717 -2.95206 D41 -1.06215 -0.00029 0.00000 -0.00425 -0.00478 -1.06693 D42 1.17516 -0.00053 0.00000 0.05099 0.05159 1.22675 D43 1.17256 -0.00035 0.00000 0.06288 0.06190 1.23446 D44 3.10964 0.00039 0.00000 0.01038 0.00995 3.11959 D45 -0.93624 0.00015 0.00000 0.06562 0.06632 -0.86992 D46 -0.88454 -0.00043 0.00000 0.05634 0.05533 -0.82921 D47 1.05254 0.00031 0.00000 0.00384 0.00337 1.05592 D48 -2.99334 0.00007 0.00000 0.05908 0.05974 -2.93359 D49 0.01798 -0.00009 0.00000 0.00640 0.00674 0.02473 D50 -2.87445 0.00010 0.00000 0.01803 0.01829 -2.85616 D51 2.89793 -0.00009 0.00000 0.01880 0.01915 2.91708 D52 0.00550 0.00010 0.00000 0.03044 0.03070 0.03619 D53 -0.48813 -0.00019 0.00000 -0.04572 -0.04588 -0.53401 D54 -2.49864 -0.00024 0.00000 -0.04249 -0.04299 -2.54164 D55 1.71738 -0.00029 0.00000 -0.04190 -0.04201 1.67537 D56 0.14787 -0.00010 0.00000 0.01605 0.01587 0.16374 D57 -1.90083 -0.00010 0.00000 0.00855 0.00845 -1.89238 D58 2.34780 -0.00030 0.00000 0.00064 0.00057 2.34836 D59 -2.03628 -0.00017 0.00000 0.00322 0.00271 -2.03358 D60 2.19820 -0.00017 0.00000 -0.00428 -0.00471 2.19349 D61 0.16364 -0.00037 0.00000 -0.01219 -0.01259 0.15105 D62 2.22358 -0.00012 0.00000 0.01648 0.01639 2.23997 D63 0.17488 -0.00012 0.00000 0.00898 0.00898 0.18385 D64 -1.85968 -0.00032 0.00000 0.00107 0.00109 -1.85859 D65 -1.79726 0.00029 0.00000 0.13860 0.14137 -1.65589 D66 1.82112 0.00042 0.00000 0.04939 0.05053 1.87165 D67 -0.07799 -0.00015 0.00000 0.09992 0.09920 0.02122 D68 -2.80191 0.00002 0.00000 0.09620 0.09769 -2.70423 D69 -1.30830 0.00065 0.00000 0.09207 0.09291 -1.21539 D70 3.07578 0.00008 0.00000 0.14261 0.14158 -3.06583 D71 0.35186 0.00025 0.00000 0.13888 0.14006 0.49192 D72 0.11763 0.00021 0.00000 -0.02303 -0.02232 0.09531 D73 -3.03475 0.00000 0.00000 -0.06084 -0.05975 -3.09450 D74 0.05654 -0.00033 0.00000 0.00652 0.00677 0.06332 D75 -1.82081 0.00001 0.00000 0.00940 0.00941 -1.81139 D76 1.89009 0.00012 0.00000 0.02827 0.02851 1.91859 D77 1.88773 -0.00039 0.00000 -0.13535 -0.13445 1.75328 D78 0.01038 -0.00005 0.00000 -0.13246 -0.13181 -0.12143 D79 -2.56191 0.00006 0.00000 -0.11359 -0.11271 -2.67462 D80 -1.70590 -0.00059 0.00000 -0.14128 -0.14012 -1.84602 D81 2.69993 -0.00025 0.00000 -0.13839 -0.13748 2.56246 D82 0.12764 -0.00014 0.00000 -0.11952 -0.11838 0.00926 D83 -1.25054 0.00081 0.00000 0.16458 0.16530 -1.08524 D84 2.39532 0.00077 0.00000 0.16931 0.17207 2.56740 D85 -1.91806 -0.00018 0.00000 0.12104 0.12078 -1.79727 D86 1.19686 -0.00009 0.00000 0.12562 0.12521 1.32207 D87 0.06113 0.00024 0.00000 0.12204 0.12309 0.18421 D88 -3.10714 0.00032 0.00000 0.12662 0.12752 -2.97962 D89 2.68151 0.00003 0.00000 0.11107 0.11157 2.79308 D90 -0.48676 0.00012 0.00000 0.11565 0.11600 -0.37076 D91 -0.11123 -0.00026 0.00000 -0.05856 -0.05769 -0.16891 D92 3.05437 -0.00034 0.00000 -0.06247 -0.06150 2.99286 Item Value Threshold Converged? Maximum Force 0.005408 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.387855 0.001800 NO RMS Displacement 0.066590 0.001200 NO Predicted change in Energy=-1.758755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287802 -1.451321 0.071290 2 6 0 -1.241571 1.275887 0.069938 3 6 0 -2.199917 0.638480 -0.680187 4 6 0 -2.232054 -0.762806 -0.706096 5 1 0 -1.229904 -2.534514 -0.011676 6 1 0 -1.104546 2.347356 -0.057214 7 1 0 -2.766501 1.200136 -1.419890 8 1 0 -2.792582 -1.279365 -1.481634 9 6 0 -0.748625 0.684047 1.375700 10 1 0 0.280612 1.004386 1.591792 11 1 0 -1.345782 1.134265 2.180600 12 6 0 -0.899341 -0.868738 1.418367 13 1 0 -1.704404 -1.141478 2.112031 14 1 0 0.007015 -1.344140 1.803447 15 6 0 1.599855 0.869543 -0.305623 16 6 0 0.589453 0.407870 -1.280793 17 6 0 0.502908 -0.960796 -1.147972 18 6 0 1.573404 -1.387628 -0.214373 19 8 0 2.113007 -0.249742 0.369001 20 1 0 0.367413 1.005022 -2.159632 21 1 0 0.202084 -1.654707 -1.919448 22 8 0 1.956752 1.980976 -0.015173 23 8 0 1.954643 -2.493321 0.066398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727601 0.000000 3 C 2.400821 1.373827 0.000000 4 C 1.403564 2.395737 1.401895 0.000000 5 H 1.087908 3.811293 3.384631 2.150691 0.000000 6 H 3.805266 1.087653 2.123249 3.371266 4.883692 7 H 3.382365 2.133245 1.087950 2.155986 4.276893 8 H 2.169218 3.367837 2.161412 1.087421 2.485587 9 C 2.559686 1.516010 2.516942 2.937315 3.537736 10 H 3.286693 2.169515 3.383607 3.836242 4.168523 11 H 3.337336 2.117974 3.026459 3.566143 4.275447 12 C 1.518197 2.556325 2.892600 2.510117 2.220159 13 H 2.105750 3.198127 3.348173 2.891997 2.583763 14 H 2.165273 3.380616 3.869078 3.413090 2.498325 15 C 3.723848 2.894800 3.825174 4.184312 4.436389 16 C 2.967964 2.435278 2.862603 3.108321 3.684881 17 C 2.221229 3.086950 3.175180 2.777493 2.601998 18 C 2.876137 3.885773 4.308137 3.887634 3.035617 19 O 3.619106 3.697320 4.526703 4.505399 4.066959 20 H 3.708150 2.762821 2.985681 3.463410 4.437731 21 H 2.494829 3.824942 3.544586 2.862296 2.542488 22 O 4.723905 3.276228 4.418420 5.054880 5.526703 23 O 3.405766 4.941936 5.256038 4.595635 3.185770 6 7 8 9 10 6 H 0.000000 7 H 2.436205 0.000000 8 H 4.246357 2.480407 0.000000 9 C 2.224078 3.486186 4.024563 0.000000 10 H 2.538002 4.288758 4.909785 1.099382 0.000000 11 H 2.556873 3.871216 4.618529 1.098707 1.734566 12 C 3.544392 3.977716 3.487547 1.560665 2.220576 13 H 4.151797 4.368715 3.757336 2.188205 2.969120 14 H 4.280745 4.955364 4.316677 2.206242 2.373864 15 C 3.091832 4.518402 5.029346 2.894238 2.314901 16 C 2.851033 3.451009 3.784873 2.987254 2.950078 17 C 3.836344 3.928435 3.327623 3.262018 3.379003 18 C 4.598503 5.194668 4.547473 3.494566 3.264242 19 O 4.156829 5.395542 5.343200 3.174010 2.534901 20 H 2.896322 3.225943 3.957737 3.721174 3.752428 21 H 4.603446 4.148758 3.049687 4.151099 4.405196 22 O 3.083432 4.989195 5.944453 3.306905 2.519030 23 O 5.727659 6.175750 5.138701 4.372368 4.166913 11 12 13 14 15 11 H 0.000000 12 C 2.189140 0.000000 13 H 2.304847 1.097126 0.000000 14 H 2.848648 1.093514 1.750786 0.000000 15 C 3.863698 3.498534 4.561511 3.447566 0.000000 16 C 4.031629 3.336420 4.378758 3.594623 1.478179 17 C 4.345840 2.925896 3.941128 3.017240 2.294120 18 C 4.540649 3.008248 4.027006 2.554812 2.259170 19 O 4.142534 3.249394 4.290218 2.773183 1.404009 20 H 4.667907 4.232932 5.210278 4.621087 2.230385 21 H 5.194676 3.601652 4.488979 3.740916 3.306061 22 O 4.055252 4.281726 5.261063 4.262072 1.202922 23 O 5.340603 3.551382 4.404625 2.851528 3.401930 16 17 18 19 20 16 C 0.000000 17 C 1.377816 0.000000 18 C 2.308511 1.483157 0.000000 19 O 2.339976 2.323623 1.387906 0.000000 20 H 1.085472 2.215007 3.311075 3.318963 0.000000 21 H 2.193664 1.080363 2.204343 3.295839 2.675665 22 O 2.438435 3.471444 3.396194 2.268944 2.842039 23 O 3.477870 2.435336 1.202802 2.269427 4.439923 21 22 23 21 H 0.000000 22 O 4.463555 0.000000 23 O 2.778187 4.475042 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251081 -1.437074 0.104439 2 6 0 -1.537010 1.275480 0.114420 3 6 0 -2.406580 0.529800 -0.644005 4 6 0 -2.267840 -0.864851 -0.675787 5 1 0 -1.061368 -2.504773 0.017431 6 1 0 -1.530679 2.356252 -0.007565 7 1 0 -3.033255 1.021870 -1.384803 8 1 0 -2.757121 -1.442068 -1.456754 9 6 0 -0.982836 0.741802 1.420699 10 1 0 -0.001415 1.183934 1.644244 11 1 0 -1.634710 1.112205 2.223829 12 6 0 -0.943733 -0.817971 1.456167 13 1 0 -1.713397 -1.189911 2.143889 14 1 0 0.011620 -1.181412 1.844735 15 6 0 1.334750 1.219591 -0.245772 16 6 0 0.393355 0.643075 -1.228836 17 6 0 0.473258 -0.726570 -1.102085 18 6 0 1.582632 -1.024443 -0.163834 19 8 0 1.976591 0.167849 0.427368 20 1 0 0.105099 1.212951 -2.106560 21 1 0 0.263305 -1.448249 -1.878155 22 8 0 1.552178 2.364793 0.051312 23 8 0 2.094035 -2.076870 0.114729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1997018 0.8737299 0.6744774 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.6795296913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.60D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997612 0.030021 -0.005924 -0.061916 Ang= 7.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675657852 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012095402 0.000192787 -0.003173757 2 6 0.003820611 0.006813228 0.009180147 3 6 -0.005398982 -0.001487541 -0.009096964 4 6 0.009105384 -0.008942482 0.007971815 5 1 0.000857993 0.000074594 -0.000246440 6 1 0.002276036 -0.000137819 0.000322410 7 1 0.000194576 -0.000028014 -0.000467036 8 1 -0.000360893 -0.000307977 0.000702014 9 6 0.001680998 -0.000018947 0.000853528 10 1 -0.005348726 -0.001031215 -0.000487921 11 1 -0.001433931 -0.000683519 -0.001012601 12 6 0.001043219 0.002726816 -0.002051507 13 1 0.000121128 0.000217692 0.000498458 14 1 -0.000468019 -0.000141454 0.000349231 15 6 0.001591889 0.006433627 -0.003541565 16 6 0.009147554 0.013748384 0.003589482 17 6 -0.001742447 -0.014459608 -0.006865644 18 6 -0.002553994 -0.004920349 0.003340631 19 8 0.001364241 0.001388496 -0.002101007 20 1 -0.003980396 -0.000485253 0.005161614 21 1 0.000062240 0.000019746 -0.001093202 22 8 0.002453266 -0.000114299 -0.001707942 23 8 -0.000336347 0.001143106 -0.000123746 ------------------------------------------------------------------- Cartesian Forces: Max 0.014459608 RMS 0.004513175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014216365 RMS 0.002167892 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03118 0.00056 0.00287 0.00446 0.00667 Eigenvalues --- 0.00790 0.01203 0.01275 0.01581 0.01653 Eigenvalues --- 0.01957 0.02487 0.02612 0.02938 0.03045 Eigenvalues --- 0.03392 0.03558 0.03757 0.03800 0.03995 Eigenvalues --- 0.04139 0.04287 0.04554 0.04807 0.05016 Eigenvalues --- 0.05318 0.05739 0.06357 0.06790 0.07196 Eigenvalues --- 0.07895 0.08940 0.10011 0.10449 0.10682 Eigenvalues --- 0.13556 0.14438 0.14668 0.15515 0.18047 Eigenvalues --- 0.20534 0.21104 0.22065 0.22591 0.23507 Eigenvalues --- 0.26089 0.28813 0.29383 0.29685 0.30195 Eigenvalues --- 0.31723 0.33403 0.33902 0.34105 0.34317 Eigenvalues --- 0.34334 0.34739 0.35352 0.36154 0.36420 Eigenvalues --- 0.53522 0.93323 0.943711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D79 1 0.62139 0.49053 -0.13377 0.13086 -0.12691 D27 D90 D71 D89 D7 1 0.12300 0.11924 -0.11633 0.11313 0.11183 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05505 -0.08308 0.00325 -0.03118 2 R2 0.00230 -0.01063 0.00074 0.00056 3 R3 0.01785 -0.00845 -0.00119 0.00287 4 R4 -0.41035 0.62139 -0.00052 0.00446 5 R5 0.06644 -0.05112 0.00105 0.00667 6 R6 0.00241 0.00095 -0.00131 0.00790 7 R7 0.02278 -0.01133 -0.00199 0.01203 8 R8 -0.53656 0.49053 -0.00125 0.01275 9 R9 -0.03558 0.05165 -0.00234 0.01581 10 R10 -0.00066 -0.00030 0.00325 0.01653 11 R11 -0.00043 0.00104 0.00029 0.01957 12 R12 0.00253 0.01011 -0.00143 0.02487 13 R13 -0.00241 0.00097 -0.00137 0.02612 14 R14 -0.00208 0.00712 0.00176 0.02938 15 R15 0.05699 0.03489 -0.00033 0.03045 16 R16 -0.00145 0.00279 -0.00130 0.03392 17 R17 0.00093 -0.00303 -0.00294 0.03558 18 R18 0.01743 -0.00695 0.00508 0.03757 19 R19 -0.00449 -0.01298 0.00347 0.03800 20 R20 -0.00237 0.00119 0.00239 0.03995 21 R21 0.08061 -0.06753 -0.00239 0.04139 22 R22 0.00806 0.00135 -0.00409 0.04287 23 R23 0.01909 -0.00685 -0.00060 0.04554 24 R24 0.00669 -0.00543 0.00152 0.04807 25 R25 0.00510 0.00440 0.00028 0.05016 26 R26 -0.00232 0.00124 0.00417 0.05318 27 A1 -0.02125 0.02358 -0.00593 0.05739 28 A2 -0.02217 0.03371 0.00003 0.06357 29 A3 0.01014 -0.04265 -0.00099 0.06790 30 A4 -0.02096 0.02753 -0.00134 0.07196 31 A5 0.05495 -0.08854 -0.00157 0.07895 32 A6 0.06077 -0.03423 -0.00152 0.08940 33 A7 -0.01328 0.01115 -0.00260 0.10011 34 A8 -0.02892 0.02607 -0.00048 0.10449 35 A9 0.03427 -0.05233 0.00234 0.10682 36 A10 -0.01330 0.00258 0.00384 0.13556 37 A11 0.02949 -0.01538 -0.00012 0.14438 38 A12 0.07938 -0.03391 -0.00274 0.14668 39 A13 -0.02501 0.01934 0.00050 0.15515 40 A14 0.01216 -0.00228 -0.00075 0.18047 41 A15 0.02531 -0.01822 -0.00003 0.20534 42 A16 -0.01564 0.01754 -0.00204 0.21104 43 A17 0.00863 -0.01103 -0.00041 0.22065 44 A18 0.02184 -0.01339 -0.00233 0.22591 45 A19 0.00061 -0.01294 0.00119 0.23507 46 A20 -0.00256 -0.00089 -0.00227 0.26089 47 A21 -0.00777 0.00534 -0.00515 0.28813 48 A22 0.01555 -0.00277 -0.00700 0.29383 49 A23 -0.01101 0.01660 -0.00411 0.29685 50 A24 0.00756 -0.00680 -0.00264 0.30195 51 A25 -0.07891 0.06136 0.00002 0.31723 52 A26 -0.02254 0.02349 -0.00110 0.33403 53 A27 0.01368 -0.01848 0.00077 0.33902 54 A28 -0.00166 0.00429 -0.00059 0.34105 55 A29 0.00466 -0.01338 -0.00099 0.34317 56 A30 0.00714 0.00402 -0.00015 0.34334 57 A31 0.00052 -0.00304 -0.00328 0.34739 58 A32 0.00307 -0.00634 0.01693 0.35352 59 A33 -0.00602 0.00222 -0.00139 0.36154 60 A34 0.00356 0.00532 -0.00895 0.36420 61 A35 0.05950 -0.04991 0.00872 0.53522 62 A36 0.02578 0.03580 0.00093 0.93323 63 A37 0.07644 -0.08583 -0.00001 0.94371 64 A38 -0.00352 0.01971 0.000001000.00000 65 A39 -0.01075 -0.02149 0.000001000.00000 66 A40 -0.05886 0.04669 0.000001000.00000 67 A41 0.00494 -0.08009 0.000001000.00000 68 A42 0.03737 0.00260 0.000001000.00000 69 A43 0.09685 -0.01920 0.000001000.00000 70 A44 -0.01926 -0.00473 0.000001000.00000 71 A45 -0.05812 0.03382 0.000001000.00000 72 A46 -0.00414 0.03006 0.000001000.00000 73 A47 0.01127 0.00352 0.000001000.00000 74 A48 -0.00590 0.00457 0.000001000.00000 75 A49 -0.00530 -0.00797 0.000001000.00000 76 A50 0.01602 -0.01360 0.000001000.00000 77 A51 -0.08494 0.10693 0.000001000.00000 78 D1 -0.02676 0.07597 0.000001000.00000 79 D2 0.03918 0.04501 0.000001000.00000 80 D3 0.10894 -0.10281 0.000001000.00000 81 D4 0.17488 -0.13377 0.000001000.00000 82 D5 0.03804 -0.04693 0.000001000.00000 83 D6 0.10398 -0.07789 0.000001000.00000 84 D7 -0.09257 0.11183 0.000001000.00000 85 D8 -0.09093 0.09698 0.000001000.00000 86 D9 -0.08353 0.08525 0.000001000.00000 87 D10 0.03926 -0.06049 0.000001000.00000 88 D11 0.04090 -0.07534 0.000001000.00000 89 D12 0.04829 -0.08707 0.000001000.00000 90 D13 -0.05106 0.05195 0.000001000.00000 91 D14 -0.04942 0.03711 0.000001000.00000 92 D15 -0.04203 0.02537 0.000001000.00000 93 D16 0.02143 0.02034 0.000001000.00000 94 D17 0.01826 -0.01029 0.000001000.00000 95 D18 0.03937 0.01668 0.000001000.00000 96 D19 0.01460 0.01409 0.000001000.00000 97 D20 0.01143 -0.01654 0.000001000.00000 98 D21 0.03254 0.01043 0.000001000.00000 99 D22 0.02507 0.00741 0.000001000.00000 100 D23 0.02190 -0.02322 0.000001000.00000 101 D24 0.04301 0.00375 0.000001000.00000 102 D25 0.03968 0.00860 0.000001000.00000 103 D26 -0.02008 0.01645 0.000001000.00000 104 D27 -0.12207 0.12300 0.000001000.00000 105 D28 -0.18184 0.13086 0.000001000.00000 106 D29 -0.01174 0.05460 0.000001000.00000 107 D30 -0.07151 0.06245 0.000001000.00000 108 D31 0.10685 -0.08629 0.000001000.00000 109 D32 0.12413 -0.09653 0.000001000.00000 110 D33 0.12714 -0.10233 0.000001000.00000 111 D34 -0.05113 0.02722 0.000001000.00000 112 D35 -0.03384 0.01698 0.000001000.00000 113 D36 -0.03083 0.01119 0.000001000.00000 114 D37 0.02223 -0.00800 0.000001000.00000 115 D38 0.03952 -0.01825 0.000001000.00000 116 D39 0.04252 -0.02404 0.000001000.00000 117 D40 -0.01252 -0.00859 0.000001000.00000 118 D41 0.00411 0.00202 0.000001000.00000 119 D42 -0.01760 0.02869 0.000001000.00000 120 D43 -0.01290 -0.00386 0.000001000.00000 121 D44 0.00373 0.00675 0.000001000.00000 122 D45 -0.01798 0.03342 0.000001000.00000 123 D46 -0.02692 0.00595 0.000001000.00000 124 D47 -0.01030 0.01656 0.000001000.00000 125 D48 -0.03200 0.04323 0.000001000.00000 126 D49 0.00126 -0.01669 0.000001000.00000 127 D50 -0.06225 0.01375 0.000001000.00000 128 D51 0.05901 -0.02224 0.000001000.00000 129 D52 -0.00451 0.00820 0.000001000.00000 130 D53 0.05799 -0.03272 0.000001000.00000 131 D54 0.05224 -0.02423 0.000001000.00000 132 D55 0.03952 -0.02288 0.000001000.00000 133 D56 -0.02201 -0.01476 0.000001000.00000 134 D57 -0.02815 0.00249 0.000001000.00000 135 D58 -0.03593 0.01208 0.000001000.00000 136 D59 -0.00782 -0.01491 0.000001000.00000 137 D60 -0.01395 0.00233 0.000001000.00000 138 D61 -0.02174 0.01193 0.000001000.00000 139 D62 -0.02511 -0.01702 0.000001000.00000 140 D63 -0.03124 0.00022 0.000001000.00000 141 D64 -0.03903 0.00982 0.000001000.00000 142 D65 0.06519 -0.05245 0.000001000.00000 143 D66 0.04116 0.04181 0.000001000.00000 144 D67 -0.00489 0.01792 0.000001000.00000 145 D68 0.16391 -0.08995 0.000001000.00000 146 D69 0.02755 0.01544 0.000001000.00000 147 D70 -0.01849 -0.00846 0.000001000.00000 148 D71 0.15031 -0.11633 0.000001000.00000 149 D72 -0.01873 -0.01121 0.000001000.00000 150 D73 -0.00706 0.01204 0.000001000.00000 151 D74 -0.00958 -0.01525 0.000001000.00000 152 D75 -0.04570 0.01902 0.000001000.00000 153 D76 0.09328 -0.09060 0.000001000.00000 154 D77 0.06270 -0.05156 0.000001000.00000 155 D78 0.02659 -0.01729 0.000001000.00000 156 D79 0.16557 -0.12691 0.000001000.00000 157 D80 -0.10609 0.04474 0.000001000.00000 158 D81 -0.14221 0.07901 0.000001000.00000 159 D82 -0.00323 -0.03061 0.000001000.00000 160 D83 -0.05999 0.05229 0.000001000.00000 161 D84 0.12925 -0.06767 0.000001000.00000 162 D85 -0.05405 0.09964 0.000001000.00000 163 D86 -0.05043 0.10575 0.000001000.00000 164 D87 -0.03923 0.01115 0.000001000.00000 165 D88 -0.03561 0.01726 0.000001000.00000 166 D89 -0.18557 0.11313 0.000001000.00000 167 D90 -0.18196 0.11924 0.000001000.00000 168 D91 0.03181 0.00117 0.000001000.00000 169 D92 0.02856 -0.00455 0.000001000.00000 RFO step: Lambda0=3.349045867D-04 Lambda=-6.24669045D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04935942 RMS(Int)= 0.00147284 Iteration 2 RMS(Cart)= 0.00205499 RMS(Int)= 0.00046826 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00046826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65235 -0.01044 0.00000 -0.02136 -0.02173 2.63062 R2 2.05585 -0.00001 0.00000 0.00004 0.00004 2.05589 R3 2.86898 0.00119 0.00000 -0.00013 -0.00033 2.86865 R4 4.19752 0.00315 0.00000 -0.03901 -0.03924 4.15828 R5 2.59616 0.00937 0.00000 0.03549 0.03556 2.63172 R6 2.05537 0.00012 0.00000 -0.00059 -0.00059 2.05478 R7 2.86484 -0.00206 0.00000 -0.00811 -0.00782 2.85702 R8 4.60201 0.00121 0.00000 -0.08650 -0.08520 4.51681 R9 2.64920 0.00473 0.00000 0.00345 0.00313 2.65233 R10 2.05593 0.00020 0.00000 -0.00041 -0.00041 2.05551 R11 2.05493 -0.00017 0.00000 0.00059 0.00059 2.05552 R12 2.07753 -0.00310 0.00000 -0.00770 -0.00816 2.06937 R13 2.07626 -0.00024 0.00000 -0.00051 -0.00051 2.07574 R14 2.94923 0.00051 0.00000 -0.00513 -0.00541 2.94382 R15 7.09106 0.00047 0.00000 -0.02417 -0.02474 7.06632 R16 2.07327 0.00017 0.00000 0.00075 0.00075 2.07402 R17 2.06644 -0.00020 0.00000 -0.00006 -0.00006 2.06638 R18 2.79335 -0.00070 0.00000 -0.00866 -0.00848 2.78487 R19 2.65319 0.00195 0.00000 0.00612 0.00624 2.65943 R20 2.27319 0.00021 0.00000 -0.00112 -0.00112 2.27207 R21 2.60370 0.01422 0.00000 0.04180 0.04234 2.64603 R22 2.05124 -0.00398 0.00000 -0.00894 -0.00860 2.04264 R23 2.80276 0.00043 0.00000 0.00606 0.00582 2.80858 R24 2.04159 0.00075 0.00000 0.00130 0.00130 2.04289 R25 2.62276 0.00391 0.00000 0.01452 0.01451 2.63727 R26 2.27297 -0.00118 0.00000 -0.00184 -0.00184 2.27113 A1 2.07372 -0.00030 0.00000 0.00403 0.00411 2.07783 A2 2.06614 -0.00049 0.00000 -0.00392 -0.00382 2.06232 A3 1.70117 -0.00079 0.00000 -0.01923 -0.01975 1.68142 A4 2.02208 0.00094 0.00000 -0.00005 -0.00027 2.02181 A5 1.70632 -0.00051 0.00000 0.00640 0.00671 1.71303 A6 1.76810 0.00101 0.00000 0.01332 0.01356 1.78166 A7 2.07272 0.00218 0.00000 0.01301 0.01272 2.08543 A8 2.11295 -0.00239 0.00000 -0.01272 -0.01290 2.10005 A9 1.62710 -0.00203 0.00000 -0.00905 -0.00904 1.61806 A10 2.03120 0.00039 0.00000 -0.00026 0.00020 2.03140 A11 1.76355 -0.00124 0.00000 -0.02070 -0.02081 1.74274 A12 1.66504 0.00268 0.00000 0.02879 0.02924 1.69427 A13 2.08271 -0.00209 0.00000 -0.01127 -0.01128 2.07143 A14 2.08863 0.00116 0.00000 0.00733 0.00729 2.09592 A15 2.08463 0.00118 0.00000 0.00672 0.00668 2.09131 A16 2.05407 0.00311 0.00000 0.01331 0.01287 2.06693 A17 2.10455 -0.00194 0.00000 -0.00495 -0.00471 2.09984 A18 2.09419 -0.00101 0.00000 -0.00810 -0.00793 2.08626 A19 1.93902 -0.00128 0.00000 -0.00910 -0.00831 1.93071 A20 1.86951 0.00012 0.00000 -0.00444 -0.00404 1.86547 A21 1.96121 0.00054 0.00000 0.00628 0.00558 1.96679 A22 1.81876 0.00047 0.00000 0.00984 0.00966 1.82842 A23 1.95513 0.00080 0.00000 0.00148 0.00114 1.95627 A24 1.91260 -0.00070 0.00000 -0.00415 -0.00403 1.90857 A25 1.39509 0.00018 0.00000 -0.03480 -0.03456 1.36053 A26 1.96302 0.00201 0.00000 0.00645 0.00621 1.96924 A27 1.85234 -0.00088 0.00000 -0.00517 -0.00541 1.84693 A28 1.93661 -0.00004 0.00000 0.00381 0.00411 1.94072 A29 1.91292 -0.00074 0.00000 -0.00729 -0.00694 1.90598 A30 1.94136 -0.00060 0.00000 0.00634 0.00607 1.94743 A31 1.85196 0.00011 0.00000 -0.00571 -0.00571 1.84625 A32 1.89424 -0.00240 0.00000 -0.01344 -0.01352 1.88072 A33 2.27925 0.00178 0.00000 0.00814 0.00805 2.28730 A34 2.10845 0.00065 0.00000 0.00642 0.00635 2.11479 A35 1.60751 0.00291 0.00000 0.09768 0.09799 1.70550 A36 1.82696 -0.00113 0.00000 0.00303 0.00127 1.82823 A37 1.67014 -0.00067 0.00000 -0.05669 -0.05624 1.61390 A38 1.86460 0.00184 0.00000 0.02029 0.01876 1.88336 A39 2.09686 -0.00328 0.00000 -0.02959 -0.02761 2.06924 A40 2.22898 0.00099 0.00000 -0.00335 -0.00443 2.22455 A41 1.89961 -0.00089 0.00000 0.00181 0.00246 1.90207 A42 1.74447 0.00191 0.00000 0.00882 0.00853 1.75300 A43 1.59645 -0.00094 0.00000 -0.00224 -0.00247 1.59398 A44 1.87677 -0.00267 0.00000 -0.01467 -0.01492 1.86185 A45 2.19775 0.00224 0.00000 0.00536 0.00520 2.20295 A46 2.05514 0.00060 0.00000 0.00557 0.00590 2.06104 A47 1.88520 -0.00060 0.00000 0.00252 0.00189 1.88709 A48 2.26563 0.00047 0.00000 0.00240 0.00263 2.26827 A49 2.13213 0.00018 0.00000 -0.00454 -0.00431 2.12782 A50 1.88550 0.00432 0.00000 0.01626 0.01597 1.90147 A51 0.63549 0.00208 0.00000 0.04389 0.04438 0.67987 D1 -3.03525 0.00003 0.00000 0.01708 0.01725 -3.01800 D2 -0.15598 0.00062 0.00000 0.01703 0.01706 -0.13892 D3 0.63604 -0.00055 0.00000 0.01701 0.01729 0.65333 D4 -2.76788 0.00004 0.00000 0.01696 0.01710 -2.75078 D5 -1.23479 -0.00111 0.00000 0.01418 0.01438 -1.22041 D6 1.64448 -0.00052 0.00000 0.01413 0.01419 1.65867 D7 -0.70356 0.00046 0.00000 0.02341 0.02327 -0.68029 D8 1.38804 0.00013 0.00000 0.01485 0.01482 1.40287 D9 -2.89078 -0.00024 0.00000 0.00712 0.00710 -2.88368 D10 2.95237 0.00025 0.00000 0.02207 0.02195 2.97432 D11 -1.23921 -0.00008 0.00000 0.01351 0.01351 -1.22570 D12 0.76515 -0.00045 0.00000 0.00579 0.00579 0.77094 D13 1.12890 -0.00003 0.00000 0.00731 0.00669 1.13559 D14 -3.06268 -0.00036 0.00000 -0.00125 -0.00175 -3.06443 D15 -1.05832 -0.00073 0.00000 -0.00897 -0.00947 -1.06779 D16 0.95711 0.00260 0.00000 0.04326 0.04320 1.00032 D17 2.92094 0.00020 0.00000 0.03152 0.03127 2.95221 D18 -1.29376 0.00085 0.00000 0.03783 0.03785 -1.25591 D19 3.06134 0.00199 0.00000 0.04439 0.04433 3.10567 D20 -1.25802 -0.00041 0.00000 0.03264 0.03239 -1.22562 D21 0.81047 0.00024 0.00000 0.03895 0.03898 0.84944 D22 -1.15481 0.00310 0.00000 0.04977 0.04983 -1.10498 D23 0.80902 0.00069 0.00000 0.03802 0.03790 0.84691 D24 2.87750 0.00134 0.00000 0.04433 0.04448 2.92198 D25 2.94629 0.00075 0.00000 0.00370 0.00340 2.94969 D26 0.05452 -0.00053 0.00000 -0.00980 -0.00995 0.04457 D27 -0.59225 0.00137 0.00000 0.00389 0.00357 -0.58868 D28 2.79916 0.00010 0.00000 -0.00962 -0.00977 2.78939 D29 1.12303 0.00293 0.00000 0.03034 0.03044 1.15346 D30 -1.76875 0.00165 0.00000 0.01683 0.01709 -1.75166 D31 2.66425 -0.00027 0.00000 0.03748 0.03715 2.70139 D32 -1.64309 -0.00029 0.00000 0.04212 0.04220 -1.60089 D33 0.45822 -0.00075 0.00000 0.03783 0.03789 0.49611 D34 -0.86532 0.00075 0.00000 0.04064 0.04015 -0.82516 D35 1.11053 0.00073 0.00000 0.04527 0.04521 1.15574 D36 -3.07135 0.00027 0.00000 0.04098 0.04090 -3.03045 D37 0.97022 0.00087 0.00000 0.03251 0.03228 1.00250 D38 2.94607 0.00085 0.00000 0.03715 0.03734 2.98340 D39 -1.23581 0.00039 0.00000 0.03285 0.03302 -1.20278 D40 -2.95206 -0.00073 0.00000 -0.01820 -0.01902 -2.97108 D41 -1.06693 0.00188 0.00000 0.03137 0.03123 -1.03570 D42 1.22675 0.00225 0.00000 0.00401 0.00393 1.23068 D43 1.23446 -0.00224 0.00000 -0.02563 -0.02643 1.20803 D44 3.11959 0.00037 0.00000 0.02394 0.02383 -3.13977 D45 -0.86992 0.00075 0.00000 -0.00342 -0.00348 -0.87340 D46 -0.82921 -0.00311 0.00000 -0.02881 -0.02983 -0.85904 D47 1.05592 -0.00050 0.00000 0.02076 0.02042 1.07634 D48 -2.93359 -0.00012 0.00000 -0.00660 -0.00688 -2.94047 D49 0.02473 -0.00098 0.00000 -0.03136 -0.03128 -0.00655 D50 -2.85616 -0.00142 0.00000 -0.03178 -0.03156 -2.88772 D51 2.91708 0.00029 0.00000 -0.01779 -0.01787 2.89921 D52 0.03619 -0.00014 0.00000 -0.01821 -0.01815 0.01804 D53 -0.53401 0.00046 0.00000 0.01468 0.01556 -0.51845 D54 -2.54164 0.00065 0.00000 0.01868 0.01888 -2.52275 D55 1.67537 0.00080 0.00000 0.01701 0.01731 1.69268 D56 0.16374 -0.00117 0.00000 -0.04817 -0.04853 0.11521 D57 -1.89238 -0.00083 0.00000 -0.04094 -0.04106 -1.93344 D58 2.34836 -0.00015 0.00000 -0.03322 -0.03336 2.31500 D59 -2.03358 -0.00053 0.00000 -0.04214 -0.04272 -2.07630 D60 2.19349 -0.00019 0.00000 -0.03491 -0.03525 2.15824 D61 0.15105 0.00049 0.00000 -0.02719 -0.02756 0.12349 D62 2.23997 -0.00114 0.00000 -0.05252 -0.05275 2.18721 D63 0.18385 -0.00080 0.00000 -0.04529 -0.04529 0.13857 D64 -1.85859 -0.00012 0.00000 -0.03757 -0.03759 -1.89618 D65 -1.65589 -0.00124 0.00000 -0.01988 -0.01832 -1.67421 D66 1.87165 -0.00123 0.00000 -0.01455 -0.01306 1.85858 D67 0.02122 -0.00122 0.00000 -0.05206 -0.05263 -0.03141 D68 -2.70423 -0.00067 0.00000 -0.02615 -0.02600 -2.73022 D69 -1.21539 -0.00182 0.00000 -0.03915 -0.03789 -1.25329 D70 -3.06583 -0.00180 0.00000 -0.07666 -0.07745 3.13991 D71 0.49192 -0.00126 0.00000 -0.05075 -0.05082 0.44110 D72 0.09531 -0.00037 0.00000 0.01175 0.01206 0.10737 D73 -3.09450 0.00020 0.00000 0.03365 0.03409 -3.06042 D74 0.06332 -0.00052 0.00000 -0.03970 -0.03996 0.02335 D75 -1.81139 -0.00110 0.00000 -0.04389 -0.04395 -1.85534 D76 1.91859 -0.00129 0.00000 -0.03815 -0.03825 1.88034 D77 1.75328 0.00282 0.00000 0.07358 0.07400 1.82728 D78 -0.12143 0.00224 0.00000 0.06940 0.07001 -0.05142 D79 -2.67462 0.00205 0.00000 0.07513 0.07571 -2.59891 D80 -1.84602 0.00090 0.00000 0.03752 0.03780 -1.80822 D81 2.56246 0.00033 0.00000 0.03334 0.03381 2.59627 D82 0.00926 0.00013 0.00000 0.03907 0.03951 0.04877 D83 -1.08524 -0.00492 0.00000 -0.10995 -0.10932 -1.19456 D84 2.56740 -0.00412 0.00000 -0.08198 -0.08100 2.48640 D85 -1.79727 -0.00199 0.00000 -0.06761 -0.06742 -1.86469 D86 1.32207 0.00016 0.00000 -0.04746 -0.04749 1.27459 D87 0.18421 -0.00305 0.00000 -0.06673 -0.06612 0.11809 D88 -2.97962 -0.00089 0.00000 -0.04658 -0.04619 -3.02581 D89 2.79308 -0.00211 0.00000 -0.07123 -0.07077 2.72231 D90 -0.37076 0.00005 0.00000 -0.05108 -0.05083 -0.42159 D91 -0.16891 0.00138 0.00000 0.02912 0.02951 -0.13940 D92 2.99286 -0.00058 0.00000 0.01074 0.01141 3.00428 Item Value Threshold Converged? Maximum Force 0.014216 0.000450 NO RMS Force 0.002168 0.000300 NO Maximum Displacement 0.300942 0.001800 NO RMS Displacement 0.049187 0.001200 NO Predicted change in Energy=-3.453207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280873 -1.458146 0.083099 2 6 0 -1.238357 1.276190 0.076648 3 6 0 -2.187155 0.621674 -0.704922 4 6 0 -2.212584 -0.781638 -0.699264 5 1 0 -1.214011 -2.541337 0.006816 6 1 0 -1.085012 2.345075 -0.050962 7 1 0 -2.739325 1.169664 -1.465168 8 1 0 -2.772085 -1.310871 -1.467400 9 6 0 -0.801204 0.687716 1.398901 10 1 0 0.203796 1.034153 1.661803 11 1 0 -1.455509 1.115676 2.170455 12 6 0 -0.912405 -0.865776 1.431329 13 1 0 -1.719508 -1.155729 2.116216 14 1 0 -0.004151 -1.325747 1.830332 15 6 0 1.675714 0.876499 -0.346817 16 6 0 0.580044 0.443073 -1.231921 17 6 0 0.477091 -0.950267 -1.139059 18 6 0 1.570362 -1.399596 -0.238079 19 8 0 2.185873 -0.266702 0.296105 20 1 0 0.319853 1.066695 -2.075592 21 1 0 0.156452 -1.620827 -1.924051 22 8 0 2.116004 1.970578 -0.112884 23 8 0 1.931109 -2.510947 0.043269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734674 0.000000 3 C 2.401660 1.392646 0.000000 4 C 1.392063 2.405372 1.403553 0.000000 5 H 1.087931 3.818243 3.384999 2.142951 0.000000 6 H 3.810620 1.087343 2.147672 3.386451 4.888456 7 H 3.380768 2.154403 1.087731 2.161398 4.273739 8 H 2.156258 3.380724 2.158297 1.087732 2.472843 9 C 2.562448 1.511872 2.520177 2.924601 3.540494 10 H 3.302742 2.156641 3.389421 3.835443 4.187277 11 H 3.318450 2.111148 3.007846 3.522535 4.255984 12 C 1.518024 2.555274 2.898459 2.497393 2.219844 13 H 2.101767 3.210229 3.366997 2.882706 2.573908 14 H 2.168034 3.371758 3.871107 3.401777 2.503324 15 C 3.791674 2.971680 3.887793 4.241756 4.489674 16 C 2.967645 2.390192 2.822590 3.095546 3.695917 17 C 2.200465 3.062322 3.123728 2.730605 2.589279 18 C 2.869865 3.892016 4.292133 3.860731 3.019319 19 O 3.671952 3.762184 4.573253 4.538980 4.100837 20 H 3.687423 2.665342 2.891690 3.424011 4.439264 21 H 2.474069 3.786951 3.465196 2.795832 2.540425 22 O 4.830458 3.430719 4.548322 5.162868 5.608985 23 O 3.380355 4.938525 5.228116 4.551050 3.145478 6 7 8 9 10 6 H 0.000000 7 H 2.473524 0.000000 8 H 4.268308 2.480752 0.000000 9 C 2.220245 3.491630 4.011783 0.000000 10 H 2.512589 4.296309 4.913951 1.095062 0.000000 11 H 2.565810 3.856015 4.566781 1.098435 1.737431 12 C 3.540699 3.983761 3.472628 1.557805 2.215571 13 H 4.165918 4.390192 3.738220 2.180851 2.949775 14 H 4.264091 4.956670 4.305429 2.208045 2.375032 15 C 3.140996 4.563904 5.081654 3.036164 2.495185 16 C 2.790105 3.405957 3.790585 2.981429 2.977344 17 C 3.805706 3.865977 3.285573 3.279980 3.443463 18 C 4.594408 5.165292 4.513973 3.558216 3.376416 19 O 4.200062 5.424279 5.364847 3.324109 2.736052 20 H 2.776154 3.121184 3.947506 3.670490 3.739338 21 H 4.558297 4.047584 2.980090 4.157943 4.462007 22 O 3.223443 5.103367 6.041195 3.527228 2.771813 23 O 5.717238 6.134756 5.083536 4.419809 4.262745 11 12 13 14 15 11 H 0.000000 12 C 2.183443 0.000000 13 H 2.287339 1.097523 0.000000 14 H 2.860537 1.093482 1.747308 0.000000 15 C 4.024726 3.591056 4.660902 3.523040 0.000000 16 C 4.021446 3.321655 4.365103 3.584327 1.473689 17 C 4.353842 2.923138 3.932439 3.031479 2.324094 18 C 4.613407 3.039083 4.052829 2.600552 2.281124 19 O 4.322478 3.353648 4.399452 2.876045 1.407309 20 H 4.602524 4.189440 5.164244 4.591841 2.205266 21 H 5.181877 3.601546 4.478761 3.769384 3.321514 22 O 4.324373 4.427275 5.427139 4.374576 1.202327 23 O 5.398749 3.566352 4.411431 2.888516 3.419383 16 17 18 19 20 16 C 0.000000 17 C 1.400220 0.000000 18 C 2.316005 1.486238 0.000000 19 O 2.327516 2.333858 1.395584 0.000000 20 H 1.080919 2.229339 3.320063 3.299231 0.000000 21 H 2.217691 1.081051 2.211467 3.298681 2.696746 22 O 2.438174 3.502914 3.416354 2.275429 2.809873 23 O 3.489659 2.438809 1.201830 2.272766 4.459287 21 22 23 21 H 0.000000 22 O 4.474188 0.000000 23 O 2.795008 4.488055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332779 -1.379415 0.069403 2 6 0 -1.487851 1.350240 0.127556 3 6 0 -2.363885 0.649482 -0.697651 4 6 0 -2.287964 -0.751744 -0.725261 5 1 0 -1.185621 -2.452768 -0.029850 6 1 0 -1.408548 2.430243 0.029480 7 1 0 -2.932029 1.175606 -1.461565 8 1 0 -2.785326 -1.300061 -1.522219 9 6 0 -1.047682 0.761303 1.448602 10 1 0 -0.078367 1.172010 1.750112 11 1 0 -1.753222 1.121691 2.209452 12 6 0 -1.047192 -0.796486 1.441638 13 1 0 -1.850671 -1.160682 2.094586 14 1 0 -0.119971 -1.200227 1.857519 15 6 0 1.458500 1.170945 -0.215591 16 6 0 0.423050 0.682749 -1.143636 17 6 0 0.418442 -0.716288 -1.086250 18 6 0 1.514850 -1.108873 -0.162849 19 8 0 2.031174 0.051288 0.416020 20 1 0 0.142942 1.307291 -1.980219 21 1 0 0.169921 -1.388004 -1.896007 22 8 0 1.811614 2.287460 0.056982 23 8 0 1.946706 -2.198319 0.103616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1931592 0.8559044 0.6601080 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5700321725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999525 -0.008270 0.007111 0.028815 Ang= -3.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678655847 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093884 -0.002001048 0.002143544 2 6 -0.001709442 -0.001767615 -0.003055447 3 6 0.001990399 0.000576239 0.001906388 4 6 -0.001910367 0.002250762 -0.001828729 5 1 0.000626143 0.000152647 0.000098829 6 1 0.000610470 -0.000035436 -0.000101853 7 1 0.000376269 -0.000083067 -0.000123748 8 1 -0.000286448 -0.000111930 0.000249701 9 6 0.001079981 0.000383223 0.000217389 10 1 -0.000633206 -0.000597224 -0.000414739 11 1 -0.000600184 -0.000270310 -0.000341946 12 6 0.000114052 0.000370490 -0.000427356 13 1 0.000337878 0.000012979 0.000469730 14 1 0.000363671 0.000079991 -0.000478078 15 6 -0.000236686 -0.002745743 0.000658765 16 6 0.001192226 0.002068701 0.000978363 17 6 0.000144667 0.000530682 -0.000350807 18 6 0.000646998 0.001308066 -0.000556985 19 8 0.000318974 -0.000155970 0.000733449 20 1 -0.002944831 -0.000800733 0.000760721 21 1 0.000816383 0.000972339 -0.000832716 22 8 0.000291123 -0.000282722 -0.000638131 23 8 -0.000681955 0.000145681 0.000933657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055447 RMS 0.001085660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475072 RMS 0.000490014 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03248 0.00071 0.00368 0.00591 0.00692 Eigenvalues --- 0.00846 0.01133 0.01264 0.01565 0.01645 Eigenvalues --- 0.01910 0.02430 0.02584 0.02975 0.03044 Eigenvalues --- 0.03346 0.03591 0.03787 0.03961 0.04070 Eigenvalues --- 0.04178 0.04422 0.04701 0.04815 0.05007 Eigenvalues --- 0.05484 0.05914 0.06383 0.06793 0.07206 Eigenvalues --- 0.07929 0.08961 0.10075 0.10466 0.10770 Eigenvalues --- 0.13637 0.14465 0.14691 0.15636 0.18101 Eigenvalues --- 0.20551 0.21115 0.22099 0.22647 0.23520 Eigenvalues --- 0.26095 0.28931 0.29446 0.29737 0.30259 Eigenvalues --- 0.31744 0.33405 0.33906 0.34105 0.34318 Eigenvalues --- 0.34335 0.34753 0.35888 0.36156 0.36852 Eigenvalues --- 0.53649 0.93326 0.943841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D90 D28 D4 1 0.60117 0.51270 0.13010 0.12943 -0.12907 D79 D27 D89 D33 D32 1 -0.12795 0.11912 0.11698 -0.11527 -0.11362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06136 -0.08285 -0.00085 -0.03248 2 R2 0.00238 -0.01003 -0.00108 0.00071 3 R3 0.02085 -0.00885 0.00079 0.00368 4 R4 -0.41015 0.60117 -0.00100 0.00591 5 R5 0.06100 -0.04319 0.00132 0.00692 6 R6 0.00266 0.00084 -0.00181 0.00846 7 R7 0.02451 -0.01270 -0.00121 0.01133 8 R8 -0.52758 0.51270 -0.00029 0.01264 9 R9 -0.03789 0.05232 -0.00058 0.01565 10 R10 -0.00058 -0.00005 0.00054 0.01645 11 R11 -0.00059 0.00113 -0.00008 0.01910 12 R12 0.00773 0.00727 -0.00069 0.02430 13 R13 -0.00237 0.00104 -0.00002 0.02584 14 R14 0.00034 0.00583 0.00022 0.02975 15 R15 0.05989 0.04637 -0.00025 0.03044 16 R16 -0.00170 0.00258 -0.00060 0.03346 17 R17 0.00101 -0.00367 0.00013 0.03591 18 R18 0.02104 -0.00648 -0.00015 0.03787 19 R19 -0.00642 -0.01029 -0.00032 0.03961 20 R20 -0.00220 0.00096 -0.00020 0.04070 21 R21 0.07310 -0.06727 0.00031 0.04178 22 R22 0.01127 -0.00050 0.00018 0.04422 23 R23 0.01801 -0.00543 -0.00092 0.04701 24 R24 0.00664 -0.00438 -0.00001 0.04815 25 R25 0.00086 0.00524 0.00037 0.05007 26 R26 -0.00198 0.00108 0.00066 0.05484 27 A1 -0.02182 0.01925 0.00091 0.05914 28 A2 -0.02285 0.02950 -0.00037 0.06383 29 A3 0.01838 -0.04462 -0.00025 0.06793 30 A4 -0.02176 0.03073 0.00016 0.07206 31 A5 0.05534 -0.08958 -0.00019 0.07929 32 A6 0.05581 -0.02071 0.00023 0.08961 33 A7 -0.01658 0.00720 0.00035 0.10075 34 A8 -0.02775 0.02632 -0.00011 0.10466 35 A9 0.04034 -0.06109 -0.00062 0.10770 36 A10 -0.01346 0.00570 -0.00034 0.13637 37 A11 0.03695 -0.00790 0.00058 0.14465 38 A12 0.07223 -0.03134 -0.00005 0.14691 39 A13 -0.02176 0.01520 0.00190 0.15636 40 A14 0.00987 -0.00074 -0.00028 0.18101 41 A15 0.02379 -0.01617 -0.00028 0.20551 42 A16 -0.01995 0.02073 0.00002 0.21115 43 A17 0.01038 -0.01116 -0.00060 0.22099 44 A18 0.02494 -0.01567 0.00006 0.22647 45 A19 0.00132 -0.01366 -0.00031 0.23520 46 A20 -0.00010 -0.00107 -0.00011 0.26095 47 A21 -0.01180 0.00820 0.00132 0.28931 48 A22 0.01215 -0.00308 0.00058 0.29446 49 A23 -0.00794 0.01286 0.00082 0.29737 50 A24 0.00877 -0.00471 0.00026 0.30259 51 A25 -0.06994 0.06673 -0.00039 0.31744 52 A26 -0.02312 0.02089 0.00010 0.33405 53 A27 0.01499 -0.01961 -0.00022 0.33906 54 A28 -0.00312 0.00587 0.00004 0.34105 55 A29 0.00637 -0.01338 0.00008 0.34318 56 A30 0.00518 0.00436 -0.00001 0.34335 57 A31 0.00221 -0.00158 0.00035 0.34753 58 A32 0.00765 -0.01057 -0.00214 0.35888 59 A33 -0.00886 0.00550 0.00016 0.36156 60 A34 0.00140 0.00578 0.00331 0.36852 61 A35 0.03816 -0.05150 -0.00135 0.53649 62 A36 0.02624 0.02884 -0.00014 0.93326 63 A37 0.09272 -0.07944 -0.00050 0.94384 64 A38 -0.01124 0.02473 0.000001000.00000 65 A39 -0.01087 -0.03019 0.000001000.00000 66 A40 -0.05603 0.05360 0.000001000.00000 67 A41 0.00424 -0.07424 0.000001000.00000 68 A42 0.03610 0.01854 0.000001000.00000 69 A43 0.10130 -0.03605 0.000001000.00000 70 A44 -0.01474 -0.00651 0.000001000.00000 71 A45 -0.06179 0.04234 0.000001000.00000 72 A46 -0.00828 0.02221 0.000001000.00000 73 A47 0.01031 0.00284 0.000001000.00000 74 A48 -0.00623 0.00396 0.000001000.00000 75 A49 -0.00409 -0.00677 0.000001000.00000 76 A50 0.01234 -0.01055 0.000001000.00000 77 A51 -0.09954 0.10463 0.000001000.00000 78 D1 -0.03254 0.06832 0.000001000.00000 79 D2 0.03669 0.04000 0.000001000.00000 80 D3 0.10755 -0.10076 0.000001000.00000 81 D4 0.17679 -0.12907 0.000001000.00000 82 D5 0.03783 -0.05834 0.000001000.00000 83 D6 0.10707 -0.08666 0.000001000.00000 84 D7 -0.09982 0.09354 0.000001000.00000 85 D8 -0.09540 0.07633 0.000001000.00000 86 D9 -0.08600 0.06646 0.000001000.00000 87 D10 0.03585 -0.06676 0.000001000.00000 88 D11 0.04027 -0.08397 0.000001000.00000 89 D12 0.04966 -0.09384 0.000001000.00000 90 D13 -0.05229 0.03844 0.000001000.00000 91 D14 -0.04787 0.02123 0.000001000.00000 92 D15 -0.03847 0.01136 0.000001000.00000 93 D16 0.00999 0.01195 0.000001000.00000 94 D17 0.01111 -0.01200 0.000001000.00000 95 D18 0.02986 0.00509 0.000001000.00000 96 D19 0.00357 0.00231 0.000001000.00000 97 D20 0.00468 -0.02164 0.000001000.00000 98 D21 0.02343 -0.00455 0.000001000.00000 99 D22 0.01402 0.00018 0.000001000.00000 100 D23 0.01513 -0.02377 0.000001000.00000 101 D24 0.03389 -0.00668 0.000001000.00000 102 D25 0.04219 0.00567 0.000001000.00000 103 D26 -0.01744 0.01598 0.000001000.00000 104 D27 -0.12615 0.11912 0.000001000.00000 105 D28 -0.18579 0.12943 0.000001000.00000 106 D29 -0.02165 0.04968 0.000001000.00000 107 D30 -0.08129 0.05999 0.000001000.00000 108 D31 0.10378 -0.10266 0.000001000.00000 109 D32 0.11868 -0.11362 0.000001000.00000 110 D33 0.12245 -0.11527 0.000001000.00000 111 D34 -0.06011 0.00756 0.000001000.00000 112 D35 -0.04521 -0.00340 0.000001000.00000 113 D36 -0.04144 -0.00506 0.000001000.00000 114 D37 0.01816 -0.01712 0.000001000.00000 115 D38 0.03307 -0.02808 0.000001000.00000 116 D39 0.03683 -0.02974 0.000001000.00000 117 D40 -0.00962 -0.02284 0.000001000.00000 118 D41 -0.00240 -0.00665 0.000001000.00000 119 D42 -0.01999 0.02857 0.000001000.00000 120 D43 -0.00767 -0.01497 0.000001000.00000 121 D44 -0.00045 0.00123 0.000001000.00000 122 D45 -0.01804 0.03645 0.000001000.00000 123 D46 -0.02145 -0.01075 0.000001000.00000 124 D47 -0.01423 0.00544 0.000001000.00000 125 D48 -0.03182 0.04066 0.000001000.00000 126 D49 0.00860 -0.00829 0.000001000.00000 127 D50 -0.05791 0.01915 0.000001000.00000 128 D51 0.06617 -0.01645 0.000001000.00000 129 D52 -0.00034 0.01100 0.000001000.00000 130 D53 0.05582 -0.03336 0.000001000.00000 131 D54 0.04880 -0.02412 0.000001000.00000 132 D55 0.03508 -0.02330 0.000001000.00000 133 D56 -0.01244 0.00769 0.000001000.00000 134 D57 -0.02116 0.02811 0.000001000.00000 135 D58 -0.03083 0.03573 0.000001000.00000 136 D59 0.00158 0.00919 0.000001000.00000 137 D60 -0.00714 0.02961 0.000001000.00000 138 D61 -0.01681 0.03723 0.000001000.00000 139 D62 -0.01412 0.00836 0.000001000.00000 140 D63 -0.02284 0.02878 0.000001000.00000 141 D64 -0.03252 0.03640 0.000001000.00000 142 D65 0.06817 -0.05365 0.000001000.00000 143 D66 0.04793 0.04463 0.000001000.00000 144 D67 0.00770 0.02714 0.000001000.00000 145 D68 0.17453 -0.08253 0.000001000.00000 146 D69 0.04035 0.01604 0.000001000.00000 147 D70 0.00011 -0.00145 0.000001000.00000 148 D71 0.16694 -0.11112 0.000001000.00000 149 D72 -0.02263 -0.01848 0.000001000.00000 150 D73 -0.01616 0.00674 0.000001000.00000 151 D74 -0.00207 -0.00179 0.000001000.00000 152 D75 -0.03827 0.01152 0.000001000.00000 153 D76 0.10449 -0.09093 0.000001000.00000 154 D77 0.04661 -0.03882 0.000001000.00000 155 D78 0.01041 -0.02551 0.000001000.00000 156 D79 0.15318 -0.12795 0.000001000.00000 157 D80 -0.12289 0.05475 0.000001000.00000 158 D81 -0.15909 0.06806 0.000001000.00000 159 D82 -0.01633 -0.03438 0.000001000.00000 160 D83 -0.04109 0.05557 0.000001000.00000 161 D84 0.14598 -0.06307 0.000001000.00000 162 D85 -0.03922 0.09113 0.000001000.00000 163 D86 -0.04054 0.10426 0.000001000.00000 164 D87 -0.02477 0.01520 0.000001000.00000 165 D88 -0.02608 0.02832 0.000001000.00000 166 D89 -0.17503 0.11698 0.000001000.00000 167 D90 -0.17635 0.13010 0.000001000.00000 168 D91 0.02786 0.00235 0.000001000.00000 169 D92 0.02906 -0.00952 0.000001000.00000 RFO step: Lambda0=2.210750078D-05 Lambda=-1.61600904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04536716 RMS(Int)= 0.00145513 Iteration 2 RMS(Cart)= 0.00158866 RMS(Int)= 0.00054974 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00054974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 0.00245 0.00000 0.00419 0.00431 2.63493 R2 2.05589 -0.00012 0.00000 -0.00255 -0.00255 2.05334 R3 2.86865 -0.00038 0.00000 -0.00678 -0.00708 2.86157 R4 4.15828 0.00044 0.00000 0.12275 0.12281 4.28108 R5 2.63172 -0.00248 0.00000 -0.02087 -0.02076 2.61096 R6 2.05478 0.00006 0.00000 0.00030 0.00030 2.05508 R7 2.85702 0.00060 0.00000 0.00389 0.00392 2.86094 R8 4.51681 -0.00133 0.00000 -0.08841 -0.08746 4.42935 R9 2.65233 -0.00060 0.00000 0.00450 0.00475 2.65708 R10 2.05551 -0.00015 0.00000 0.00003 0.00003 2.05554 R11 2.05552 0.00003 0.00000 -0.00019 -0.00019 2.05532 R12 2.06937 -0.00045 0.00000 -0.00092 -0.00208 2.06728 R13 2.07574 0.00001 0.00000 -0.00034 -0.00034 2.07540 R14 2.94382 -0.00051 0.00000 0.00237 0.00177 2.94559 R15 7.06632 -0.00106 0.00000 -0.07715 -0.07748 6.98884 R16 2.07402 0.00004 0.00000 0.00045 0.00045 2.07447 R17 2.06638 0.00009 0.00000 0.00003 0.00003 2.06641 R18 2.78487 0.00005 0.00000 0.00020 0.00023 2.78510 R19 2.65943 -0.00044 0.00000 -0.00816 -0.00834 2.65109 R20 2.27207 -0.00028 0.00000 0.00059 0.00059 2.27265 R21 2.64603 -0.00151 0.00000 -0.00554 -0.00495 2.64108 R22 2.04264 0.00044 0.00000 -0.00164 -0.00137 2.04127 R23 2.80858 0.00021 0.00000 -0.00615 -0.00603 2.80256 R24 2.04289 -0.00024 0.00000 -0.00209 -0.00209 2.04080 R25 2.63727 -0.00089 0.00000 0.00186 0.00165 2.63893 R26 2.27113 -0.00012 0.00000 0.00070 0.00070 2.27183 A1 2.07783 0.00036 0.00000 0.01524 0.01494 2.09277 A2 2.06232 -0.00012 0.00000 0.01308 0.01201 2.07434 A3 1.68142 -0.00014 0.00000 -0.01080 -0.01122 1.67020 A4 2.02181 -0.00005 0.00000 0.00439 0.00340 2.02522 A5 1.71303 0.00009 0.00000 -0.01317 -0.01303 1.70000 A6 1.78166 -0.00029 0.00000 -0.03952 -0.03879 1.74286 A7 2.08543 -0.00005 0.00000 0.01456 0.01517 2.10060 A8 2.10005 0.00025 0.00000 -0.00844 -0.00961 2.09044 A9 1.61806 0.00042 0.00000 0.03158 0.03148 1.64954 A10 2.03140 -0.00016 0.00000 -0.00676 -0.00628 2.02512 A11 1.74274 -0.00016 0.00000 -0.04224 -0.04248 1.70026 A12 1.69427 -0.00036 0.00000 0.01146 0.01205 1.70632 A13 2.07143 0.00072 0.00000 0.00470 0.00446 2.07588 A14 2.09592 -0.00040 0.00000 -0.00049 -0.00041 2.09551 A15 2.09131 -0.00031 0.00000 -0.00681 -0.00667 2.08464 A16 2.06693 -0.00070 0.00000 -0.00206 -0.00231 2.06462 A17 2.09984 0.00029 0.00000 -0.00157 -0.00150 2.09834 A18 2.08626 0.00037 0.00000 -0.00003 0.00005 2.08631 A19 1.93071 0.00019 0.00000 0.00177 0.00260 1.93331 A20 1.86547 -0.00005 0.00000 -0.00701 -0.00670 1.85877 A21 1.96679 0.00008 0.00000 0.00210 0.00088 1.96767 A22 1.82842 0.00008 0.00000 0.01150 0.01125 1.83967 A23 1.95627 -0.00024 0.00000 -0.00059 -0.00069 1.95558 A24 1.90857 -0.00005 0.00000 -0.00768 -0.00718 1.90139 A25 1.36053 -0.00019 0.00000 -0.04003 -0.04032 1.32022 A26 1.96924 -0.00013 0.00000 0.00453 0.00314 1.97238 A27 1.84693 0.00018 0.00000 0.01024 0.01045 1.85738 A28 1.94072 0.00001 0.00000 -0.00697 -0.00632 1.93440 A29 1.90598 -0.00009 0.00000 -0.00053 0.00001 1.90599 A30 1.94743 0.00005 0.00000 -0.00056 -0.00035 1.94708 A31 1.84625 0.00000 0.00000 -0.00676 -0.00695 1.83930 A32 1.88072 0.00117 0.00000 0.00555 0.00565 1.88637 A33 2.28730 -0.00069 0.00000 -0.00738 -0.00748 2.27982 A34 2.11479 -0.00048 0.00000 0.00224 0.00213 2.11692 A35 1.70550 0.00026 0.00000 0.02434 0.02554 1.73105 A36 1.82823 0.00045 0.00000 0.02380 0.02238 1.85061 A37 1.61390 -0.00050 0.00000 -0.08193 -0.08188 1.53202 A38 1.88336 -0.00085 0.00000 -0.00484 -0.00507 1.87829 A39 2.06924 0.00124 0.00000 0.04290 0.04372 2.11296 A40 2.22455 -0.00040 0.00000 -0.01524 -0.01694 2.20760 A41 1.90207 -0.00016 0.00000 -0.02211 -0.02248 1.87959 A42 1.75300 -0.00063 0.00000 -0.03158 -0.03101 1.72199 A43 1.59398 0.00057 0.00000 0.02757 0.02746 1.62144 A44 1.86185 0.00032 0.00000 0.00360 0.00330 1.86515 A45 2.20295 -0.00052 0.00000 -0.01392 -0.01403 2.18892 A46 2.06104 0.00028 0.00000 0.02421 0.02425 2.08529 A47 1.88709 0.00052 0.00000 0.00154 0.00166 1.88875 A48 2.26827 -0.00012 0.00000 0.00339 0.00305 2.27131 A49 2.12782 -0.00040 0.00000 -0.00500 -0.00533 2.12249 A50 1.90147 -0.00116 0.00000 -0.00482 -0.00482 1.89665 A51 0.67987 -0.00016 0.00000 0.05967 0.06002 0.73988 D1 -3.01800 0.00039 0.00000 0.05761 0.05776 -2.96024 D2 -0.13892 0.00025 0.00000 0.04202 0.04223 -0.09669 D3 0.65333 0.00004 0.00000 -0.00946 -0.00961 0.64372 D4 -2.75078 -0.00010 0.00000 -0.02506 -0.02514 -2.77591 D5 -1.22041 0.00050 0.00000 0.03947 0.03921 -1.18120 D6 1.65867 0.00036 0.00000 0.02387 0.02368 1.68235 D7 -0.68029 0.00040 0.00000 0.07956 0.07946 -0.60083 D8 1.40287 0.00032 0.00000 0.08804 0.08807 1.49093 D9 -2.88368 0.00043 0.00000 0.08235 0.08255 -2.80113 D10 2.97432 -0.00007 0.00000 0.01146 0.01131 2.98563 D11 -1.22570 -0.00015 0.00000 0.01994 0.01991 -1.20579 D12 0.77094 -0.00004 0.00000 0.01425 0.01439 0.78533 D13 1.13559 0.00001 0.00000 0.04743 0.04671 1.18230 D14 -3.06443 -0.00007 0.00000 0.05591 0.05531 -3.00912 D15 -1.06779 0.00004 0.00000 0.05023 0.04979 -1.01800 D16 1.00032 -0.00030 0.00000 0.03940 0.03886 1.03918 D17 2.95221 -0.00027 0.00000 0.02193 0.02244 2.97465 D18 -1.25591 0.00006 0.00000 0.04885 0.04887 -1.20705 D19 3.10567 0.00006 0.00000 0.04981 0.04909 -3.12843 D20 -1.22562 0.00008 0.00000 0.03234 0.03266 -1.19296 D21 0.84944 0.00042 0.00000 0.05927 0.05909 0.90853 D22 -1.10498 -0.00005 0.00000 0.03912 0.03873 -1.06625 D23 0.84691 -0.00003 0.00000 0.02165 0.02230 0.86922 D24 2.92198 0.00031 0.00000 0.04857 0.04873 2.97071 D25 2.94969 0.00004 0.00000 -0.00234 -0.00210 2.94759 D26 0.04457 0.00008 0.00000 0.01086 0.01098 0.05555 D27 -0.58868 0.00013 0.00000 -0.00563 -0.00557 -0.59424 D28 2.78939 0.00017 0.00000 0.00757 0.00752 2.79690 D29 1.15346 -0.00001 0.00000 0.02550 0.02576 1.17922 D30 -1.75166 0.00003 0.00000 0.03870 0.03884 -1.71282 D31 2.70139 0.00017 0.00000 0.07663 0.07646 2.77785 D32 -1.60089 0.00032 0.00000 0.08724 0.08733 -1.51355 D33 0.49611 0.00028 0.00000 0.07437 0.07462 0.57073 D34 -0.82516 0.00027 0.00000 0.07815 0.07791 -0.74725 D35 1.15574 0.00042 0.00000 0.08876 0.08879 1.24453 D36 -3.03045 0.00038 0.00000 0.07589 0.07607 -2.95437 D37 1.00250 -0.00016 0.00000 0.03425 0.03426 1.03676 D38 2.98340 0.00000 0.00000 0.04486 0.04514 3.02854 D39 -1.20278 -0.00005 0.00000 0.03199 0.03242 -1.17036 D40 -2.97108 0.00060 0.00000 0.03964 0.03940 -2.93168 D41 -1.03570 -0.00010 0.00000 0.04846 0.04893 -0.98676 D42 1.23068 -0.00060 0.00000 0.00767 0.00691 1.23759 D43 1.20803 0.00058 0.00000 0.02408 0.02408 1.23211 D44 -3.13977 -0.00013 0.00000 0.03290 0.03362 -3.10615 D45 -0.87340 -0.00062 0.00000 -0.00789 -0.00841 -0.88180 D46 -0.85904 0.00088 0.00000 0.03802 0.03740 -0.82164 D47 1.07634 0.00018 0.00000 0.04685 0.04693 1.12327 D48 -2.94047 -0.00032 0.00000 0.00605 0.00491 -2.93556 D49 -0.00655 -0.00018 0.00000 -0.02471 -0.02474 -0.03129 D50 -2.88772 -0.00003 0.00000 -0.00900 -0.00909 -2.89681 D51 2.89921 -0.00023 0.00000 -0.03700 -0.03689 2.86232 D52 0.01804 -0.00008 0.00000 -0.02129 -0.02123 -0.00319 D53 -0.51845 0.00012 0.00000 0.01463 0.01516 -0.50329 D54 -2.52275 0.00005 0.00000 0.01580 0.01568 -2.50708 D55 1.69268 0.00019 0.00000 0.01836 0.01784 1.71052 D56 0.11521 -0.00018 0.00000 -0.10272 -0.10290 0.01231 D57 -1.93344 -0.00026 0.00000 -0.11789 -0.11788 -2.05132 D58 2.31500 -0.00023 0.00000 -0.10895 -0.10918 2.20582 D59 -2.07630 -0.00030 0.00000 -0.10631 -0.10654 -2.18284 D60 2.15824 -0.00038 0.00000 -0.12148 -0.12153 2.03671 D61 0.12349 -0.00035 0.00000 -0.11255 -0.11282 0.01067 D62 2.18721 -0.00022 0.00000 -0.11533 -0.11548 2.07173 D63 0.13857 -0.00030 0.00000 -0.13050 -0.13047 0.00810 D64 -1.89618 -0.00027 0.00000 -0.12156 -0.12176 -2.01795 D65 -1.67421 -0.00064 0.00000 -0.01272 -0.01221 -1.68642 D66 1.85858 -0.00018 0.00000 0.01156 0.01064 1.86922 D67 -0.03141 -0.00056 0.00000 -0.02232 -0.02225 -0.05366 D68 -2.73022 -0.00036 0.00000 -0.06069 -0.06141 -2.79163 D69 -1.25329 -0.00014 0.00000 -0.00504 -0.00555 -1.25884 D70 3.13991 -0.00052 0.00000 -0.03891 -0.03844 3.10147 D71 0.44110 -0.00032 0.00000 -0.07728 -0.07760 0.36350 D72 0.10737 0.00032 0.00000 0.01004 0.00987 0.11724 D73 -3.06042 0.00027 0.00000 0.02446 0.02405 -3.03637 D74 0.02335 -0.00028 0.00000 -0.05399 -0.05403 -0.03068 D75 -1.85534 0.00036 0.00000 -0.01029 -0.01113 -1.86648 D76 1.88034 0.00006 0.00000 -0.04344 -0.04388 1.83647 D77 1.82728 -0.00011 0.00000 -0.01934 -0.01850 1.80878 D78 -0.05142 0.00053 0.00000 0.02436 0.02440 -0.02702 D79 -2.59891 0.00023 0.00000 -0.00879 -0.00834 -2.60726 D80 -1.80822 0.00019 0.00000 0.04309 0.04367 -1.76455 D81 2.59627 0.00083 0.00000 0.08679 0.08658 2.68284 D82 0.04877 0.00053 0.00000 0.05364 0.05383 0.10260 D83 -1.19456 -0.00039 0.00000 -0.01252 -0.00945 -1.20401 D84 2.48640 -0.00016 0.00000 -0.06701 -0.06452 2.42188 D85 -1.86469 0.00007 0.00000 0.01738 0.01700 -1.84770 D86 1.27459 -0.00031 0.00000 -0.01894 -0.01914 1.25545 D87 0.11809 -0.00026 0.00000 -0.01851 -0.01876 0.09933 D88 -3.02581 -0.00064 0.00000 -0.05483 -0.05490 -3.08071 D89 2.72231 -0.00031 0.00000 -0.00305 -0.00308 2.71923 D90 -0.42159 -0.00069 0.00000 -0.03937 -0.03922 -0.46081 D91 -0.13940 0.00005 0.00000 0.00514 0.00536 -0.13404 D92 3.00428 0.00040 0.00000 0.03792 0.03779 3.04207 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.192411 0.001800 NO RMS Displacement 0.045145 0.001200 NO Predicted change in Energy=-1.063481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304836 -1.466155 0.109961 2 6 0 -1.229181 1.267757 0.039063 3 6 0 -2.180116 0.613387 -0.720216 4 6 0 -2.238800 -0.790715 -0.674696 5 1 0 -1.214527 -2.546401 0.035290 6 1 0 -1.040812 2.328287 -0.110771 7 1 0 -2.708947 1.145353 -1.507960 8 1 0 -2.814195 -1.327927 -1.425205 9 6 0 -0.823588 0.704512 1.384529 10 1 0 0.154000 1.090521 1.687952 11 1 0 -1.535981 1.105293 2.118035 12 6 0 -0.876447 -0.852768 1.426498 13 1 0 -1.617689 -1.168966 2.171927 14 1 0 0.073055 -1.278124 1.763026 15 6 0 1.683066 0.852687 -0.300017 16 6 0 0.586741 0.459424 -1.203085 17 6 0 0.488807 -0.934288 -1.167628 18 6 0 1.559239 -1.417938 -0.262260 19 8 0 2.177266 -0.306996 0.315624 20 1 0 0.269242 1.105352 -2.008559 21 1 0 0.161186 -1.559643 -1.984867 22 8 0 2.140873 1.936256 -0.049760 23 8 0 1.885763 -2.539493 0.021973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735878 0.000000 3 C 2.404122 1.381659 0.000000 4 C 1.394344 2.401268 1.406065 0.000000 5 H 1.086583 3.814188 3.389309 2.153056 0.000000 6 H 3.810016 1.087500 2.147165 3.388415 4.879968 7 H 3.377746 2.144288 1.087745 2.159566 4.271295 8 H 2.157314 3.375489 2.160502 1.087631 2.485290 9 C 2.562795 1.513945 2.505678 2.911861 3.541428 10 H 3.339888 2.159499 3.387481 3.853134 4.222719 11 H 3.270800 2.107758 2.951702 3.447919 4.216162 12 C 1.514276 2.558519 2.908186 2.504969 2.217690 13 H 2.106633 3.261543 3.443486 2.938046 2.573924 14 H 2.160223 3.339068 3.849816 3.394809 2.500293 15 C 3.804297 2.961156 3.893329 4.268746 4.479093 16 C 3.001668 2.343909 2.812893 3.134602 3.716601 17 C 2.265452 3.042465 3.117472 2.775507 2.635767 18 C 2.888564 3.883174 4.280045 3.871513 3.009276 19 O 3.675728 3.763006 4.572400 4.551522 4.074037 20 H 3.684901 2.542519 2.810910 3.415338 4.440066 21 H 2.558566 3.744810 3.435563 2.840375 2.635775 22 O 4.845082 3.436866 4.568418 5.196966 5.600014 23 O 3.367450 4.919179 5.198353 4.533828 3.100326 6 7 8 9 10 6 H 0.000000 7 H 2.476720 0.000000 8 H 4.270893 2.476901 0.000000 9 C 2.218052 3.480720 3.998491 0.000000 10 H 2.488984 4.291075 4.934655 1.093959 0.000000 11 H 2.590073 3.811206 4.484299 1.098253 1.743911 12 C 3.536852 3.995195 3.480353 1.558742 2.215074 13 H 4.215955 4.482018 3.794240 2.181859 2.911768 14 H 4.214025 4.930732 4.301570 2.208636 2.371216 15 C 3.103663 4.564489 5.123133 3.023734 2.519252 16 C 2.708270 3.380090 3.848419 2.957168 2.990592 17 C 3.755140 3.829669 3.336334 3.304778 3.516573 18 C 4.562611 5.132216 4.526309 3.590902 3.474247 19 O 4.181215 5.413857 5.384001 3.342279 2.816015 20 H 2.610251 3.020233 3.970986 3.587199 3.698337 21 H 4.480293 3.972669 3.036413 4.177200 4.529129 22 O 3.206327 5.125683 6.090931 3.516022 2.771746 23 O 5.681351 6.085240 5.064763 4.440801 4.353331 11 12 13 14 15 11 H 0.000000 12 C 2.178809 0.000000 13 H 2.276364 1.097763 0.000000 14 H 2.897533 1.093496 1.742908 0.000000 15 C 4.033987 3.527115 4.592665 3.374706 0.000000 16 C 3.994112 3.282906 4.347628 3.475739 1.473810 17 C 4.365231 2.932585 3.955380 2.979901 2.317819 18 C 4.648966 3.017265 4.010003 2.515964 2.274313 19 O 4.362505 3.295007 4.311674 2.732356 1.402895 20 H 4.504177 4.116607 5.119521 4.465904 2.232007 21 H 5.178422 3.635074 4.538277 3.759484 3.312729 22 O 4.348458 4.366029 5.357712 4.230166 1.202637 23 O 5.420911 3.528107 4.332992 2.812158 3.413452 16 17 18 19 20 16 C 0.000000 17 C 1.397599 0.000000 18 C 2.314172 1.483049 0.000000 19 O 2.328872 2.333329 1.396459 0.000000 20 H 1.080193 2.217094 3.328761 3.322215 0.000000 21 H 2.206561 1.079946 2.223063 3.305443 2.667289 22 O 2.434444 3.495565 3.410876 2.273106 2.833778 23 O 3.490234 2.437893 1.202203 2.270517 4.474495 21 22 23 21 H 0.000000 22 O 4.459272 0.000000 23 O 2.821645 4.483587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349317 -1.383892 0.124877 2 6 0 -1.478849 1.348489 0.076470 3 6 0 -2.362089 0.631363 -0.707495 4 6 0 -2.315516 -0.773529 -0.673942 5 1 0 -1.176219 -2.453535 0.043858 6 1 0 -1.368083 2.421527 -0.061286 7 1 0 -2.913500 1.129208 -1.502031 8 1 0 -2.833387 -1.345630 -1.440396 9 6 0 -1.059238 0.805043 1.425775 10 1 0 -0.119931 1.260781 1.752502 11 1 0 -1.814571 1.144266 2.147273 12 6 0 -0.995222 -0.752114 1.454728 13 1 0 -1.725429 -1.130086 2.182066 14 1 0 -0.023333 -1.107822 1.807766 15 6 0 1.462694 1.157084 -0.204837 16 6 0 0.417711 0.690684 -1.133598 17 6 0 0.424574 -0.706713 -1.110847 18 6 0 1.509897 -1.116670 -0.187028 19 8 0 2.030455 0.032305 0.412118 20 1 0 0.068740 1.318242 -1.940572 21 1 0 0.161724 -1.347425 -1.939508 22 8 0 1.832227 2.269708 0.063206 23 8 0 1.914333 -2.213012 0.095388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967093 0.8577727 0.6608402 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2803555366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005183 -0.002722 0.001733 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679011590 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003416074 0.001140260 -0.000646997 2 6 0.003800852 0.002399261 0.004738624 3 6 -0.003468484 -0.001240290 -0.002656872 4 6 0.003706864 -0.001670242 0.000030183 5 1 -0.000648484 -0.000612900 0.000020655 6 1 -0.001056760 0.000053785 -0.000173955 7 1 -0.000380034 -0.000067028 -0.000015333 8 1 -0.000052969 -0.000041922 0.000079934 9 6 -0.001092876 0.000143168 0.000040299 10 1 -0.000286937 -0.000469683 -0.000112620 11 1 0.000173116 0.000282359 -0.000029471 12 6 0.001345126 -0.000031084 0.000615387 13 1 -0.000044792 0.000052458 -0.000167336 14 1 -0.000098179 0.000000888 0.000179468 15 6 0.001041383 0.001899827 -0.000717409 16 6 -0.003035992 -0.003108126 -0.000679358 17 6 0.003047131 0.004062543 -0.001188820 18 6 -0.001307800 -0.001624187 0.000968225 19 8 -0.000148805 0.000176475 -0.001093086 20 1 0.002689574 0.000079310 0.000148062 21 1 -0.001006017 -0.001343783 0.000841400 22 8 -0.000238880 -0.000083512 0.000278809 23 8 0.000479038 0.000002422 -0.000459789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738624 RMS 0.001564426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004263 RMS 0.000547014 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03335 -0.00097 0.00194 0.00396 0.00691 Eigenvalues --- 0.00906 0.01193 0.01267 0.01562 0.01626 Eigenvalues --- 0.01717 0.02447 0.02617 0.02958 0.03034 Eigenvalues --- 0.03303 0.03583 0.03794 0.03946 0.04069 Eigenvalues --- 0.04194 0.04416 0.04751 0.04814 0.04935 Eigenvalues --- 0.05471 0.05800 0.06362 0.06785 0.07188 Eigenvalues --- 0.07942 0.08964 0.10068 0.10436 0.10777 Eigenvalues --- 0.13616 0.14518 0.14672 0.15680 0.18131 Eigenvalues --- 0.20535 0.21124 0.22106 0.22673 0.23514 Eigenvalues --- 0.26082 0.28921 0.29518 0.29782 0.30322 Eigenvalues --- 0.31722 0.33404 0.33906 0.34103 0.34316 Eigenvalues --- 0.34333 0.34754 0.35910 0.36156 0.36924 Eigenvalues --- 0.53623 0.93325 0.943851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D90 D79 1 0.63812 0.47633 -0.13515 0.13120 -0.12695 D28 D89 D27 D71 D7 1 0.12379 0.12005 0.11323 -0.11083 0.10732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05754 -0.08681 0.00169 -0.03335 2 R2 0.00291 -0.00975 -0.00101 -0.00097 3 R3 0.02378 -0.01103 -0.00053 0.00194 4 R4 -0.43181 0.63812 -0.00028 0.00396 5 R5 0.06581 -0.03829 0.00001 0.00691 6 R6 0.00250 0.00083 0.00035 0.00906 7 R7 0.02134 -0.01167 0.00102 0.01193 8 R8 -0.49940 0.47633 0.00025 0.01267 9 R9 -0.03715 0.05248 0.00028 0.01562 10 R10 -0.00057 -0.00009 -0.00027 0.01626 11 R11 -0.00052 0.00129 -0.00087 0.01717 12 R12 0.01164 0.00334 0.00005 0.02447 13 R13 -0.00222 0.00081 0.00131 0.02617 14 R14 0.00105 0.00547 -0.00016 0.02958 15 R15 0.07922 0.04493 0.00064 0.03034 16 R16 -0.00175 0.00266 -0.00025 0.03303 17 R17 0.00095 -0.00342 -0.00007 0.03583 18 R18 0.02049 -0.00344 0.00027 0.03794 19 R19 -0.00362 -0.01342 -0.00006 0.03946 20 R20 -0.00226 0.00059 0.00002 0.04069 21 R21 0.06942 -0.07212 -0.00079 0.04194 22 R22 0.01174 -0.00118 -0.00023 0.04416 23 R23 0.01826 -0.00773 -0.00142 0.04751 24 R24 0.00692 -0.00428 -0.00017 0.04814 25 R25 0.00084 0.00738 0.00068 0.04935 26 R26 -0.00207 0.00099 -0.00009 0.05471 27 A1 -0.02163 0.01661 -0.00211 0.05800 28 A2 -0.02153 0.03090 0.00032 0.06362 29 A3 0.01848 -0.05277 0.00002 0.06785 30 A4 -0.01891 0.02782 -0.00036 0.07188 31 A5 0.05622 -0.08670 -0.00031 0.07942 32 A6 0.06441 -0.02859 -0.00063 0.08964 33 A7 -0.02081 0.00823 0.00040 0.10068 34 A8 -0.02500 0.02348 -0.00018 0.10436 35 A9 0.03112 -0.05717 -0.00047 0.10777 36 A10 -0.01023 0.00359 0.00035 0.13616 37 A11 0.04669 -0.01034 -0.00161 0.14518 38 A12 0.06726 -0.02253 -0.00024 0.14672 39 A13 -0.02123 0.01214 -0.00287 0.15680 40 A14 0.00929 0.00152 0.00071 0.18131 41 A15 0.02459 -0.01550 0.00077 0.20535 42 A16 -0.02057 0.02433 0.00067 0.21124 43 A17 0.01194 -0.01321 0.00070 0.22106 44 A18 0.02535 -0.01747 0.00066 0.22673 45 A19 0.00071 -0.01190 -0.00046 0.23514 46 A20 0.00188 -0.00402 0.00070 0.26082 47 A21 -0.01333 0.01150 -0.00045 0.28921 48 A22 0.00869 -0.00102 -0.00199 0.29518 49 A23 -0.00586 0.00930 -0.00194 0.29782 50 A24 0.01020 -0.00537 -0.00121 0.30322 51 A25 -0.05763 0.05832 0.00061 0.31722 52 A26 -0.02218 0.01895 0.00007 0.33404 53 A27 0.01231 -0.01715 0.00008 0.33906 54 A28 -0.00242 0.00510 0.00036 0.34103 55 A29 0.00539 -0.01201 0.00019 0.34316 56 A30 0.00536 0.00455 0.00028 0.34333 57 A31 0.00398 -0.00256 -0.00026 0.34754 58 A32 0.00615 -0.01098 0.00138 0.35910 59 A33 -0.00680 0.00397 0.00010 0.36156 60 A34 0.00070 0.00736 -0.00258 0.36924 61 A35 0.02642 -0.04165 0.00048 0.53623 62 A36 0.02194 0.03504 -0.00007 0.93325 63 A37 0.10885 -0.07699 0.00003 0.94385 64 A38 -0.01028 0.02434 0.000001000.00000 65 A39 -0.01784 -0.03418 0.000001000.00000 66 A40 -0.04384 0.04586 0.000001000.00000 67 A41 0.00874 -0.07757 0.000001000.00000 68 A42 0.03751 0.01424 0.000001000.00000 69 A43 0.09530 -0.04426 0.000001000.00000 70 A44 -0.01336 -0.00404 0.000001000.00000 71 A45 -0.05661 0.04428 0.000001000.00000 72 A46 -0.01141 0.02345 0.000001000.00000 73 A47 0.00833 0.00224 0.000001000.00000 74 A48 -0.00622 0.00650 0.000001000.00000 75 A49 -0.00190 -0.00836 0.000001000.00000 76 A50 0.01293 -0.01047 0.000001000.00000 77 A51 -0.11205 0.10413 0.000001000.00000 78 D1 -0.04643 0.08050 0.000001000.00000 79 D2 0.02453 0.05235 0.000001000.00000 80 D3 0.10698 -0.10699 0.000001000.00000 81 D4 0.17794 -0.13515 0.000001000.00000 82 D5 0.02605 -0.04980 0.000001000.00000 83 D6 0.09701 -0.07796 0.000001000.00000 84 D7 -0.11683 0.10732 0.000001000.00000 85 D8 -0.11501 0.09227 0.000001000.00000 86 D9 -0.10476 0.08236 0.000001000.00000 87 D10 0.03145 -0.07010 0.000001000.00000 88 D11 0.03327 -0.08515 0.000001000.00000 89 D12 0.04351 -0.09506 0.000001000.00000 90 D13 -0.06270 0.03705 0.000001000.00000 91 D14 -0.06087 0.02200 0.000001000.00000 92 D15 -0.05063 0.01209 0.000001000.00000 93 D16 -0.00035 0.01777 0.000001000.00000 94 D17 0.00259 -0.00303 0.000001000.00000 95 D18 0.01615 0.01392 0.000001000.00000 96 D19 -0.00767 0.00669 0.000001000.00000 97 D20 -0.00473 -0.01411 0.000001000.00000 98 D21 0.00884 0.00284 0.000001000.00000 99 D22 0.00308 0.00572 0.000001000.00000 100 D23 0.00602 -0.01508 0.000001000.00000 101 D24 0.01959 0.00187 0.000001000.00000 102 D25 0.04230 0.01164 0.000001000.00000 103 D26 -0.01829 0.02220 0.000001000.00000 104 D27 -0.11991 0.11323 0.000001000.00000 105 D28 -0.18051 0.12379 0.000001000.00000 106 D29 -0.02756 0.05722 0.000001000.00000 107 D30 -0.08816 0.06778 0.000001000.00000 108 D31 0.08194 -0.09073 0.000001000.00000 109 D32 0.09356 -0.10002 0.000001000.00000 110 D33 0.09962 -0.10259 0.000001000.00000 111 D34 -0.07567 0.00739 0.000001000.00000 112 D35 -0.06405 -0.00190 0.000001000.00000 113 D36 -0.05800 -0.00448 0.000001000.00000 114 D37 0.01063 -0.01543 0.000001000.00000 115 D38 0.02225 -0.02473 0.000001000.00000 116 D39 0.02830 -0.02730 0.000001000.00000 117 D40 -0.02085 -0.01953 0.000001000.00000 118 D41 -0.01583 0.00127 0.000001000.00000 119 D42 -0.02214 0.03005 0.000001000.00000 120 D43 -0.01385 -0.01469 0.000001000.00000 121 D44 -0.00882 0.00611 0.000001000.00000 122 D45 -0.01514 0.03489 0.000001000.00000 123 D46 -0.02836 -0.01118 0.000001000.00000 124 D47 -0.02334 0.00962 0.000001000.00000 125 D48 -0.02965 0.03840 0.000001000.00000 126 D49 0.01556 -0.00657 0.000001000.00000 127 D50 -0.05278 0.02075 0.000001000.00000 128 D51 0.07360 -0.01462 0.000001000.00000 129 D52 0.00527 0.01270 0.000001000.00000 130 D53 0.05470 -0.03027 0.000001000.00000 131 D54 0.04742 -0.01929 0.000001000.00000 132 D55 0.03298 -0.01716 0.000001000.00000 133 D56 0.01428 -0.00933 0.000001000.00000 134 D57 0.00907 0.00837 0.000001000.00000 135 D58 -0.00220 0.01618 0.000001000.00000 136 D59 0.02874 -0.01001 0.000001000.00000 137 D60 0.02353 0.00769 0.000001000.00000 138 D61 0.01226 0.01550 0.000001000.00000 139 D62 0.01517 -0.01084 0.000001000.00000 140 D63 0.00996 0.00686 0.000001000.00000 141 D64 -0.00131 0.01468 0.000001000.00000 142 D65 0.06757 -0.04830 0.000001000.00000 143 D66 0.04479 0.04219 0.000001000.00000 144 D67 0.01338 0.01359 0.000001000.00000 145 D68 0.18630 -0.08098 0.000001000.00000 146 D69 0.04005 0.01234 0.000001000.00000 147 D70 0.00864 -0.01626 0.000001000.00000 148 D71 0.18156 -0.11083 0.000001000.00000 149 D72 -0.02381 -0.01359 0.000001000.00000 150 D73 -0.01968 0.01291 0.000001000.00000 151 D74 0.00855 -0.00371 0.000001000.00000 152 D75 -0.03157 0.01304 0.000001000.00000 153 D76 0.11289 -0.10408 0.000001000.00000 154 D77 0.04308 -0.02658 0.000001000.00000 155 D78 0.00295 -0.00983 0.000001000.00000 156 D79 0.14742 -0.12695 0.000001000.00000 157 D80 -0.13348 0.05034 0.000001000.00000 158 D81 -0.17360 0.06708 0.000001000.00000 159 D82 -0.02913 -0.05004 0.000001000.00000 160 D83 -0.04652 0.05431 0.000001000.00000 161 D84 0.15114 -0.04841 0.000001000.00000 162 D85 -0.03836 0.08215 0.000001000.00000 163 D86 -0.03180 0.09330 0.000001000.00000 164 D87 -0.01821 0.00252 0.000001000.00000 165 D88 -0.01164 0.01367 0.000001000.00000 166 D89 -0.16970 0.12005 0.000001000.00000 167 D90 -0.16313 0.13120 0.000001000.00000 168 D91 0.02497 0.00669 0.000001000.00000 169 D92 0.01922 -0.00369 0.000001000.00000 RFO step: Lambda0=8.541564507D-05 Lambda=-1.81614704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02769353 RMS(Int)= 0.00142573 Iteration 2 RMS(Cart)= 0.00152296 RMS(Int)= 0.00058057 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00058057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 -0.00242 0.00000 -0.02417 -0.02399 2.61094 R2 2.05334 0.00055 0.00000 0.00037 0.00037 2.05372 R3 2.86157 0.00091 0.00000 -0.00126 -0.00137 2.86019 R4 4.28108 0.00095 0.00000 0.13668 0.13681 4.41790 R5 2.61096 0.00400 0.00000 0.04138 0.04129 2.65225 R6 2.05508 -0.00011 0.00000 0.00000 0.00000 2.05507 R7 2.86094 -0.00071 0.00000 -0.00298 -0.00278 2.85816 R8 4.42935 0.00131 0.00000 -0.21557 -0.21545 4.21389 R9 2.65708 0.00016 0.00000 0.00204 0.00215 2.65923 R10 2.05554 0.00016 0.00000 -0.00018 -0.00018 2.05536 R11 2.05532 -0.00001 0.00000 0.00076 0.00076 2.05608 R12 2.06728 -0.00056 0.00000 0.00244 0.00151 2.06879 R13 2.07540 -0.00003 0.00000 -0.00129 -0.00129 2.07410 R14 2.94559 0.00018 0.00000 0.00273 0.00290 2.94849 R15 6.98884 0.00055 0.00000 0.03002 0.03004 7.01888 R16 2.07447 -0.00010 0.00000 0.00075 0.00075 2.07522 R17 2.06641 -0.00003 0.00000 0.00111 0.00111 2.06752 R18 2.78510 0.00018 0.00000 0.01858 0.01878 2.80387 R19 2.65109 -0.00006 0.00000 -0.00739 -0.00765 2.64344 R20 2.27265 -0.00011 0.00000 -0.00167 -0.00167 2.27098 R21 2.64108 -0.00089 0.00000 -0.03022 -0.03005 2.61103 R22 2.04127 -0.00120 0.00000 -0.00201 -0.00193 2.03934 R23 2.80256 -0.00016 0.00000 -0.01595 -0.01590 2.78666 R24 2.04080 0.00045 0.00000 -0.00019 -0.00019 2.04061 R25 2.63893 0.00023 0.00000 0.01680 0.01635 2.65527 R26 2.27183 0.00002 0.00000 -0.00057 -0.00057 2.27127 A1 2.09277 -0.00054 0.00000 0.00738 0.00690 2.09967 A2 2.07434 0.00065 0.00000 0.01174 0.01026 2.08460 A3 1.67020 -0.00035 0.00000 -0.03414 -0.03385 1.63635 A4 2.02522 -0.00006 0.00000 0.00819 0.00791 2.03313 A5 1.70000 0.00028 0.00000 0.00807 0.00800 1.70800 A6 1.74286 -0.00006 0.00000 -0.03459 -0.03417 1.70869 A7 2.10060 -0.00021 0.00000 -0.01383 -0.01427 2.08633 A8 2.09044 -0.00016 0.00000 -0.02080 -0.02235 2.06809 A9 1.64954 -0.00072 0.00000 0.02528 0.02579 1.67533 A10 2.02512 0.00036 0.00000 0.00969 0.00914 2.03426 A11 1.70026 0.00030 0.00000 0.00253 0.00199 1.70225 A12 1.70632 0.00047 0.00000 0.03611 0.03691 1.74323 A13 2.07588 -0.00108 0.00000 -0.00545 -0.00515 2.07073 A14 2.09551 0.00073 0.00000 0.00253 0.00238 2.09789 A15 2.08464 0.00033 0.00000 0.00181 0.00165 2.08629 A16 2.06462 0.00086 0.00000 0.00608 0.00663 2.07126 A17 2.09834 -0.00040 0.00000 -0.00009 -0.00041 2.09793 A18 2.08631 -0.00031 0.00000 -0.00275 -0.00305 2.08326 A19 1.93331 -0.00012 0.00000 0.01235 0.01245 1.94577 A20 1.85877 -0.00007 0.00000 -0.00935 -0.00952 1.84925 A21 1.96767 0.00017 0.00000 0.00354 0.00407 1.97173 A22 1.83967 0.00012 0.00000 0.00014 0.00039 1.84006 A23 1.95558 -0.00018 0.00000 -0.00743 -0.00804 1.94754 A24 1.90139 0.00008 0.00000 0.00011 0.00000 1.90139 A25 1.32022 0.00024 0.00000 -0.02315 -0.02372 1.29650 A26 1.97238 -0.00011 0.00000 0.00027 0.00054 1.97291 A27 1.85738 -0.00011 0.00000 0.00879 0.00864 1.86602 A28 1.93440 0.00019 0.00000 -0.01043 -0.01045 1.92395 A29 1.90599 0.00000 0.00000 -0.00072 -0.00083 1.90516 A30 1.94708 0.00005 0.00000 0.00188 0.00178 1.94886 A31 1.83930 -0.00002 0.00000 0.00077 0.00084 1.84014 A32 1.88637 -0.00080 0.00000 -0.00450 -0.00433 1.88204 A33 2.27982 0.00046 0.00000 -0.00469 -0.00478 2.27504 A34 2.11692 0.00033 0.00000 0.00922 0.00913 2.12605 A35 1.73105 -0.00007 0.00000 0.01406 0.01512 1.74617 A36 1.85061 -0.00016 0.00000 0.03024 0.02924 1.87985 A37 1.53202 0.00048 0.00000 0.05077 0.05115 1.58317 A38 1.87829 0.00052 0.00000 -0.00666 -0.00762 1.87067 A39 2.11296 -0.00115 0.00000 -0.03929 -0.04031 2.07265 A40 2.20760 0.00045 0.00000 0.00187 -0.00189 2.20571 A41 1.87959 0.00033 0.00000 -0.01341 -0.01339 1.86620 A42 1.72199 0.00009 0.00000 -0.01901 -0.01828 1.70371 A43 1.62144 -0.00085 0.00000 -0.04910 -0.04899 1.57245 A44 1.86515 0.00023 0.00000 0.02323 0.02263 1.88778 A45 2.18892 0.00059 0.00000 0.02587 0.02467 2.21360 A46 2.08529 -0.00058 0.00000 -0.00287 -0.00510 2.08019 A47 1.88875 -0.00054 0.00000 -0.01135 -0.01141 1.87734 A48 2.27131 0.00035 0.00000 0.01406 0.01408 2.28539 A49 2.12249 0.00021 0.00000 -0.00256 -0.00253 2.11997 A50 1.89665 0.00063 0.00000 0.00312 0.00256 1.89921 A51 0.73988 0.00026 0.00000 -0.04484 -0.04416 0.69573 D1 -2.96024 -0.00050 0.00000 0.04144 0.04139 -2.91884 D2 -0.09669 0.00007 0.00000 0.05395 0.05399 -0.04269 D3 0.64372 -0.00061 0.00000 -0.02603 -0.02606 0.61766 D4 -2.77591 -0.00004 0.00000 -0.01353 -0.01346 -2.78937 D5 -1.18120 -0.00050 0.00000 0.03179 0.03157 -1.14963 D6 1.68235 0.00007 0.00000 0.04430 0.04417 1.72652 D7 -0.60083 0.00017 0.00000 0.02122 0.02124 -0.57959 D8 1.49093 0.00003 0.00000 0.02628 0.02626 1.51720 D9 -2.80113 0.00003 0.00000 0.02687 0.02678 -2.77435 D10 2.98563 0.00020 0.00000 -0.04344 -0.04341 2.94223 D11 -1.20579 0.00006 0.00000 -0.03838 -0.03838 -1.24417 D12 0.78533 0.00006 0.00000 -0.03779 -0.03787 0.74746 D13 1.18230 -0.00008 0.00000 -0.03635 -0.03621 1.14609 D14 -3.00912 -0.00022 0.00000 -0.03129 -0.03119 -3.04031 D15 -1.01800 -0.00021 0.00000 -0.03070 -0.03067 -1.04867 D16 1.03918 0.00049 0.00000 -0.01019 -0.00954 1.02964 D17 2.97465 0.00087 0.00000 0.00366 0.00416 2.97880 D18 -1.20705 0.00011 0.00000 -0.01222 -0.01191 -1.21896 D19 -3.12843 -0.00009 0.00000 -0.00827 -0.00805 -3.13648 D20 -1.19296 0.00029 0.00000 0.00558 0.00565 -1.18731 D21 0.90853 -0.00046 0.00000 -0.01030 -0.01042 0.89811 D22 -1.06625 -0.00009 0.00000 -0.00589 -0.00589 -1.07214 D23 0.86922 0.00029 0.00000 0.00796 0.00780 0.87702 D24 2.97071 -0.00046 0.00000 -0.00792 -0.00827 2.96244 D25 2.94759 -0.00012 0.00000 0.03322 0.03273 2.98032 D26 0.05555 -0.00005 0.00000 0.03798 0.03748 0.09303 D27 -0.59424 -0.00008 0.00000 -0.03578 -0.03559 -0.62984 D28 2.79690 -0.00001 0.00000 -0.03103 -0.03084 2.76606 D29 1.17922 0.00001 0.00000 0.01748 0.01777 1.19699 D30 -1.71282 0.00008 0.00000 0.02224 0.02252 -1.69029 D31 2.77785 -0.00046 0.00000 0.03357 0.03326 2.81111 D32 -1.51355 -0.00042 0.00000 0.03471 0.03458 -1.47898 D33 0.57073 -0.00026 0.00000 0.03083 0.03074 0.60147 D34 -0.74725 -0.00055 0.00000 -0.03742 -0.03799 -0.78525 D35 1.24453 -0.00050 0.00000 -0.03628 -0.03667 1.20785 D36 -2.95437 -0.00035 0.00000 -0.04016 -0.04051 -2.99488 D37 1.03676 0.00013 0.00000 -0.01304 -0.01318 1.02358 D38 3.02854 0.00018 0.00000 -0.01190 -0.01187 3.01668 D39 -1.17036 0.00033 0.00000 -0.01578 -0.01570 -1.18606 D40 -2.93168 -0.00064 0.00000 -0.01283 -0.01298 -2.94466 D41 -0.98676 -0.00015 0.00000 -0.00612 -0.00648 -0.99324 D42 1.23759 0.00045 0.00000 0.01790 0.01716 1.25475 D43 1.23211 -0.00033 0.00000 -0.00419 -0.00410 1.22802 D44 -3.10615 0.00016 0.00000 0.00251 0.00240 -3.10375 D45 -0.88180 0.00076 0.00000 0.02653 0.02604 -0.85576 D46 -0.82164 -0.00087 0.00000 -0.02266 -0.02265 -0.84430 D47 1.12327 -0.00038 0.00000 -0.01595 -0.01615 1.10712 D48 -2.93556 0.00022 0.00000 0.00807 0.00749 -2.92807 D49 -0.03129 0.00048 0.00000 0.03578 0.03580 0.00451 D50 -2.89681 -0.00007 0.00000 0.02294 0.02289 -2.87391 D51 2.86232 0.00047 0.00000 0.03116 0.03120 2.89352 D52 -0.00319 -0.00008 0.00000 0.01833 0.01829 0.01510 D53 -0.50329 -0.00014 0.00000 0.03535 0.03501 -0.46828 D54 -2.50708 -0.00007 0.00000 0.04032 0.03999 -2.46708 D55 1.71052 -0.00015 0.00000 0.04405 0.04400 1.75451 D56 0.01231 -0.00024 0.00000 -0.03054 -0.03066 -0.01834 D57 -2.05132 -0.00003 0.00000 -0.04124 -0.04127 -2.09259 D58 2.20582 -0.00003 0.00000 -0.04284 -0.04283 2.16299 D59 -2.18284 -0.00007 0.00000 -0.04403 -0.04420 -2.22703 D60 2.03671 0.00014 0.00000 -0.05472 -0.05481 1.98190 D61 0.01067 0.00014 0.00000 -0.05632 -0.05637 -0.04570 D62 2.07173 -0.00016 0.00000 -0.03994 -0.04003 2.03171 D63 0.00810 0.00005 0.00000 -0.05064 -0.05064 -0.04254 D64 -2.01795 0.00005 0.00000 -0.05223 -0.05220 -2.07015 D65 -1.68642 0.00024 0.00000 0.02929 0.03066 -1.65576 D66 1.86922 -0.00005 0.00000 -0.00423 -0.00470 1.86452 D67 -0.05366 0.00001 0.00000 -0.04080 -0.04037 -0.09403 D68 -2.79163 0.00026 0.00000 0.05686 0.05555 -2.73608 D69 -1.25884 0.00002 0.00000 -0.00647 -0.00665 -1.26549 D70 3.10147 0.00007 0.00000 -0.04304 -0.04232 3.05915 D71 0.36350 0.00032 0.00000 0.05462 0.05360 0.41710 D72 0.11724 -0.00018 0.00000 0.00382 0.00355 0.12079 D73 -3.03637 -0.00024 0.00000 0.00570 0.00518 -3.03119 D74 -0.03068 0.00045 0.00000 0.01542 0.01553 -0.01515 D75 -1.86648 0.00012 0.00000 0.03256 0.03238 -1.83410 D76 1.83647 -0.00009 0.00000 -0.04765 -0.04869 1.78778 D77 1.80878 0.00051 0.00000 0.04092 0.04154 1.85032 D78 -0.02702 0.00018 0.00000 0.05806 0.05839 0.03137 D79 -2.60726 -0.00003 0.00000 -0.02215 -0.02268 -2.62993 D80 -1.76455 -0.00024 0.00000 -0.07598 -0.07546 -1.84001 D81 2.68284 -0.00057 0.00000 -0.05884 -0.05861 2.62423 D82 0.10260 -0.00077 0.00000 -0.13905 -0.13968 -0.03708 D83 -1.20401 -0.00028 0.00000 -0.01433 -0.01193 -1.21594 D84 2.42188 0.00012 0.00000 0.10781 0.10836 2.53024 D85 -1.84770 -0.00078 0.00000 -0.04238 -0.04249 -1.89019 D86 1.25545 -0.00020 0.00000 -0.03823 -0.03805 1.21740 D87 0.09933 -0.00033 0.00000 -0.05766 -0.05798 0.04136 D88 -3.08071 0.00026 0.00000 -0.05351 -0.05353 -3.13424 D89 2.71923 0.00029 0.00000 0.02717 0.02630 2.74553 D90 -0.46081 0.00087 0.00000 0.03132 0.03074 -0.43007 D91 -0.13404 0.00028 0.00000 0.03279 0.03253 -0.10151 D92 3.04207 -0.00024 0.00000 0.02860 0.02812 3.07019 Item Value Threshold Converged? Maximum Force 0.004004 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.120695 0.001800 NO RMS Displacement 0.028663 0.001200 NO Predicted change in Energy=-7.683882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349577 -1.490936 0.129448 2 6 0 -1.165312 1.243598 0.017106 3 6 0 -2.161453 0.596337 -0.730287 4 6 0 -2.246445 -0.806937 -0.668501 5 1 0 -1.250572 -2.569732 0.042893 6 1 0 -0.987135 2.305781 -0.133458 7 1 0 -2.691317 1.131551 -1.515000 8 1 0 -2.830526 -1.339463 -1.416218 9 6 0 -0.802506 0.682831 1.374119 10 1 0 0.176245 1.042232 1.707841 11 1 0 -1.526482 1.109400 2.080202 12 6 0 -0.893411 -0.873643 1.433938 13 1 0 -1.627270 -1.162674 2.198049 14 1 0 0.052087 -1.321386 1.754223 15 6 0 1.680433 0.885405 -0.302077 16 6 0 0.554927 0.485744 -1.182422 17 6 0 0.498838 -0.894775 -1.171897 18 6 0 1.547203 -1.390470 -0.260977 19 8 0 2.182158 -0.271378 0.303646 20 1 0 0.283824 1.131112 -2.003769 21 1 0 0.147145 -1.534407 -1.967666 22 8 0 2.142317 1.971181 -0.074118 23 8 0 1.860949 -2.509960 0.043780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743037 0.000000 3 C 2.398957 1.403510 0.000000 4 C 1.381648 2.417354 1.407202 0.000000 5 H 1.086781 3.814369 3.384007 2.145994 0.000000 6 H 3.823029 1.087498 2.158108 3.400169 4.885809 7 H 3.373710 2.165316 1.087651 2.161529 4.266412 8 H 2.145982 3.391100 2.159972 1.088033 2.477664 9 C 2.563934 1.512471 2.506540 2.911471 3.542893 10 H 3.352073 2.167696 3.407070 3.864693 4.225415 11 H 3.255532 2.098766 2.926649 3.427253 4.214589 12 C 1.513550 2.562040 2.907343 2.501080 2.222450 13 H 2.112813 3.280253 3.457546 2.954156 2.601232 14 H 2.152510 3.328480 3.840600 3.378979 2.486752 15 C 3.874813 2.885905 3.876470 4.291697 4.543981 16 C 3.042270 2.229895 2.755972 3.127751 3.754618 17 C 2.337850 2.959014 3.081490 2.792437 2.709544 18 C 2.924698 3.791224 4.233412 3.859838 3.051317 19 O 3.740430 3.685487 4.548506 4.565569 4.139331 20 H 3.754165 2.489295 2.808402 3.455610 4.498827 21 H 2.576811 3.657755 3.376507 2.818921 2.658545 22 O 4.921486 3.387936 4.565435 5.228046 5.669680 23 O 3.369455 4.821635 5.140815 4.503146 3.112095 6 7 8 9 10 6 H 0.000000 7 H 2.488315 0.000000 8 H 4.281515 2.476903 0.000000 9 C 2.222801 3.480799 3.998565 0.000000 10 H 2.518014 4.314811 4.947008 1.094757 0.000000 11 H 2.573425 3.779260 4.463453 1.097568 1.744261 12 C 3.546020 3.993683 3.477470 1.560274 2.211281 13 H 4.227988 4.492482 3.813398 2.182885 2.890429 14 H 4.218965 4.922498 4.285030 2.211718 2.367331 15 C 3.026850 4.543564 5.151709 3.002608 2.515342 16 C 2.605920 3.326527 3.853225 2.901270 2.967608 17 C 3.678319 3.794840 3.367805 3.265660 3.485534 18 C 4.483459 5.089029 4.527880 3.534579 3.416695 19 O 4.108190 5.387620 5.406084 3.311291 2.778672 20 H 2.548185 3.015023 4.018475 3.576478 3.714232 21 H 4.404311 3.920345 3.034572 4.121348 4.488793 22 O 3.147848 5.113232 6.122971 3.525510 2.811363 23 O 5.597710 6.034362 5.050901 4.365514 4.269121 11 12 13 14 15 11 H 0.000000 12 C 2.179656 0.000000 13 H 2.277359 1.098160 0.000000 14 H 2.916653 1.094085 1.744251 0.000000 15 C 4.001217 3.568287 4.624517 3.427799 0.000000 16 C 3.919940 3.284959 4.348201 3.484602 1.483745 17 C 4.323747 2.954518 3.993575 2.990612 2.306902 18 C 4.601957 3.016030 4.021937 2.510214 2.280142 19 O 4.337823 3.331577 4.346828 2.782785 1.398848 20 H 4.467270 4.150031 5.154514 4.493435 2.215095 21 H 5.116247 3.618049 4.543118 3.729192 3.313707 22 O 4.340950 4.425257 5.403108 4.307307 1.201753 23 O 5.359242 3.492359 4.315522 2.758678 3.417705 16 17 18 19 20 16 C 0.000000 17 C 1.381698 0.000000 18 C 2.313839 1.474637 0.000000 19 O 2.330131 2.323665 1.405111 0.000000 20 H 1.079170 2.200560 3.315392 3.300730 0.000000 21 H 2.205426 1.079845 2.212163 3.300815 2.669265 22 O 2.440219 3.481357 3.419031 2.274503 2.807715 23 O 3.490488 2.437629 1.201903 2.276391 4.465107 21 22 23 21 H 0.000000 22 O 4.455938 0.000000 23 O 2.816868 4.491513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479259 -1.329858 0.111004 2 6 0 -1.322438 1.408624 0.091624 3 6 0 -2.295784 0.776085 -0.697258 4 6 0 -2.366781 -0.629252 -0.682978 5 1 0 -1.366762 -2.404173 -0.008509 6 1 0 -1.152734 2.476931 -0.020505 7 1 0 -2.815059 1.331299 -1.475124 8 1 0 -2.929420 -1.142915 -1.459768 9 6 0 -0.981757 0.807421 1.437009 10 1 0 -0.014095 1.165645 1.802796 11 1 0 -1.724803 1.203229 2.141193 12 6 0 -1.056959 -0.751023 1.444213 13 1 0 -1.803310 -1.072394 2.182884 14 1 0 -0.113491 -1.199365 1.769603 15 6 0 1.533036 1.090088 -0.179027 16 6 0 0.430425 0.708042 -1.095428 17 6 0 0.389137 -0.672581 -1.131021 18 6 0 1.423726 -1.187151 -0.214833 19 8 0 2.034644 -0.080749 0.399163 20 1 0 0.169402 1.377180 -1.900865 21 1 0 0.060983 -1.289344 -1.954418 22 8 0 1.978268 2.172461 0.093827 23 8 0 1.743239 -2.312771 0.059870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1972775 0.8643380 0.6635761 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5322448558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 -0.011309 -0.000789 0.030464 Ang= -3.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678558690 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004138874 -0.000692015 0.004181887 2 6 -0.006570568 -0.004893676 -0.005600769 3 6 0.004039020 0.002766434 0.005326685 4 6 -0.002761854 0.005925215 -0.005505398 5 1 -0.000865201 -0.000407569 0.000560703 6 1 -0.000512967 -0.000027258 0.000609953 7 1 0.000254244 0.000102399 0.000080170 8 1 -0.000193061 0.000200641 0.000024071 9 6 -0.001036196 -0.000065731 0.002488819 10 1 -0.000763571 -0.000078499 -0.000762632 11 1 0.000199372 -0.000123663 0.000635669 12 6 0.001964968 -0.000631233 0.000099949 13 1 -0.000055232 -0.000167014 -0.000422606 14 1 -0.000447142 0.000436901 0.000577837 15 6 0.000992684 -0.001516196 -0.000042127 16 6 0.000188905 0.012244474 -0.000315000 17 6 0.000235907 -0.015720875 -0.001459118 18 6 0.000428374 0.002578593 0.000558573 19 8 0.000360618 0.000466501 0.000459045 20 1 0.000728602 0.000068290 -0.001355508 21 1 -0.000637350 0.000071082 0.000003318 22 8 -0.000485601 -0.000353476 0.000302450 23 8 0.000797173 -0.000183327 -0.000445974 ------------------------------------------------------------------- Cartesian Forces: Max 0.015720875 RMS 0.003161336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009597822 RMS 0.001274100 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03361 -0.00237 0.00213 0.00414 0.00721 Eigenvalues --- 0.00955 0.01190 0.01271 0.01590 0.01663 Eigenvalues --- 0.01715 0.02485 0.02622 0.02944 0.03041 Eigenvalues --- 0.03322 0.03627 0.03795 0.03941 0.04065 Eigenvalues --- 0.04163 0.04408 0.04769 0.04866 0.04919 Eigenvalues --- 0.05417 0.05869 0.06393 0.06795 0.07203 Eigenvalues --- 0.07940 0.09000 0.10142 0.10446 0.10843 Eigenvalues --- 0.13615 0.14567 0.14737 0.16521 0.18196 Eigenvalues --- 0.20572 0.21186 0.22152 0.22913 0.23588 Eigenvalues --- 0.26086 0.28979 0.29585 0.29893 0.30455 Eigenvalues --- 0.31747 0.33404 0.33907 0.34103 0.34316 Eigenvalues --- 0.34333 0.34754 0.35911 0.36158 0.36931 Eigenvalues --- 0.53580 0.93328 0.943861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D28 D90 1 0.61589 0.49986 -0.13549 0.12657 0.12584 D79 D71 D27 D89 D33 1 -0.12422 -0.11860 0.11784 0.11457 -0.10754 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 -0.08981 0.00006 -0.03361 2 R2 0.00292 -0.00958 -0.00123 -0.00237 3 R3 0.02191 -0.00782 -0.00022 0.00213 4 R4 -0.47206 0.61589 -0.00001 0.00414 5 R5 0.05644 -0.03471 -0.00038 0.00721 6 R6 0.00258 0.00078 0.00113 0.00955 7 R7 0.02484 -0.01435 0.00100 0.01190 8 R8 -0.45505 0.49986 0.00011 0.01271 9 R9 -0.04012 0.05397 0.00095 0.01590 10 R10 -0.00055 -0.00008 0.00094 0.01663 11 R11 -0.00073 0.00130 -0.00065 0.01715 12 R12 0.00807 0.00683 -0.00099 0.02485 13 R13 -0.00196 0.00086 0.00078 0.02622 14 R14 -0.00061 0.00614 -0.00026 0.02944 15 R15 0.07075 0.03939 0.00013 0.03041 16 R16 -0.00200 0.00256 0.00035 0.03322 17 R17 0.00073 -0.00335 0.00163 0.03627 18 R18 0.01741 -0.00581 0.00038 0.03795 19 R19 -0.00136 -0.01119 0.00035 0.03941 20 R20 -0.00194 0.00064 0.00092 0.04065 21 R21 0.08089 -0.08008 -0.00075 0.04163 22 R22 0.01269 -0.00153 -0.00018 0.04408 23 R23 0.02206 -0.00569 0.00040 0.04769 24 R24 0.00721 -0.00395 0.00181 0.04866 25 R25 -0.00375 0.00627 -0.00013 0.04919 26 R26 -0.00201 0.00087 -0.00106 0.05417 27 A1 -0.02074 0.01120 0.00011 0.05869 28 A2 -0.02238 0.02785 -0.00080 0.06393 29 A3 0.02855 -0.04793 0.00048 0.06795 30 A4 -0.01688 0.02249 -0.00101 0.07203 31 A5 0.05510 -0.08450 0.00125 0.07940 32 A6 0.07319 -0.02775 0.00140 0.09000 33 A7 -0.02069 0.01193 -0.00227 0.10142 34 A8 -0.02430 0.02758 0.00091 0.10446 35 A9 0.02676 -0.06097 -0.00213 0.10843 36 A10 -0.01688 0.00660 0.00084 0.13615 37 A11 0.04805 -0.01028 0.00068 0.14567 38 A12 0.06090 -0.02916 -0.00296 0.14737 39 A13 -0.02122 0.01283 0.00976 0.16521 40 A14 0.00930 0.00145 -0.00255 0.18196 41 A15 0.02547 -0.01574 -0.00192 0.20572 42 A16 -0.02223 0.02462 -0.00295 0.21186 43 A17 0.01190 -0.01314 -0.00186 0.22152 44 A18 0.02617 -0.01793 -0.00656 0.22913 45 A19 -0.00228 -0.01322 0.00446 0.23588 46 A20 0.00417 -0.00280 0.00071 0.26086 47 A21 -0.01251 0.00991 -0.00243 0.28979 48 A22 0.00940 -0.00165 0.00150 0.29585 49 A23 -0.00656 0.01183 0.00325 0.29893 50 A24 0.01051 -0.00565 -0.00503 0.30455 51 A25 -0.05230 0.06070 -0.00209 0.31747 52 A26 -0.02522 0.02174 -0.00026 0.33404 53 A27 0.01042 -0.01782 0.00057 0.33907 54 A28 0.00161 0.00416 0.00056 0.34103 55 A29 0.00711 -0.01302 -0.00004 0.34316 56 A30 0.00489 0.00395 0.00029 0.34333 57 A31 0.00364 -0.00209 -0.00042 0.34754 58 A32 0.00882 -0.01288 0.00063 0.35911 59 A33 -0.00656 0.00604 -0.00054 0.36158 60 A34 -0.00222 0.00712 0.00034 0.36931 61 A35 0.02811 -0.04622 -0.00026 0.53580 62 A36 0.01390 0.03181 -0.00062 0.93328 63 A37 0.10208 -0.08469 0.00003 0.94386 64 A38 -0.01126 0.02825 0.000001000.00000 65 A39 -0.01471 -0.02629 0.000001000.00000 66 A40 -0.05533 0.05060 0.000001000.00000 67 A41 0.01374 -0.07299 0.000001000.00000 68 A42 0.04582 0.01303 0.000001000.00000 69 A43 0.10406 -0.03650 0.000001000.00000 70 A44 -0.01744 -0.00454 0.000001000.00000 71 A45 -0.05813 0.03696 0.000001000.00000 72 A46 -0.00362 0.01635 0.000001000.00000 73 A47 0.01022 0.00175 0.000001000.00000 74 A48 -0.00930 0.00565 0.000001000.00000 75 A49 -0.00075 -0.00708 0.000001000.00000 76 A50 0.01302 -0.01096 0.000001000.00000 77 A51 -0.10244 0.10747 0.000001000.00000 78 D1 -0.05853 0.07615 0.000001000.00000 79 D2 0.01234 0.04622 0.000001000.00000 80 D3 0.11752 -0.10556 0.000001000.00000 81 D4 0.18839 -0.13549 0.000001000.00000 82 D5 0.01967 -0.05009 0.000001000.00000 83 D6 0.09054 -0.08002 0.000001000.00000 84 D7 -0.12582 0.10540 0.000001000.00000 85 D8 -0.12512 0.09035 0.000001000.00000 86 D9 -0.11441 0.08034 0.000001000.00000 87 D10 0.04447 -0.06697 0.000001000.00000 88 D11 0.04517 -0.08202 0.000001000.00000 89 D12 0.05589 -0.09204 0.000001000.00000 90 D13 -0.05411 0.03919 0.000001000.00000 91 D14 -0.05342 0.02415 0.000001000.00000 92 D15 -0.04270 0.01413 0.000001000.00000 93 D16 0.00056 0.02060 0.000001000.00000 94 D17 0.00284 0.00133 0.000001000.00000 95 D18 0.01882 0.01324 0.000001000.00000 96 D19 -0.00603 0.00880 0.000001000.00000 97 D20 -0.00375 -0.01047 0.000001000.00000 98 D21 0.01222 0.00144 0.000001000.00000 99 D22 0.00620 0.00608 0.000001000.00000 100 D23 0.00848 -0.01319 0.000001000.00000 101 D24 0.02445 -0.00128 0.000001000.00000 102 D25 0.03401 0.00885 0.000001000.00000 103 D26 -0.02941 0.01758 0.000001000.00000 104 D27 -0.11429 0.11784 0.000001000.00000 105 D28 -0.17771 0.12657 0.000001000.00000 106 D29 -0.03367 0.05489 0.000001000.00000 107 D30 -0.09710 0.06362 0.000001000.00000 108 D31 0.07460 -0.09441 0.000001000.00000 109 D32 0.08691 -0.10441 0.000001000.00000 110 D33 0.09541 -0.10754 0.000001000.00000 111 D34 -0.07027 0.01256 0.000001000.00000 112 D35 -0.05795 0.00257 0.000001000.00000 113 D36 -0.04945 -0.00057 0.000001000.00000 114 D37 0.01417 -0.01359 0.000001000.00000 115 D38 0.02649 -0.02359 0.000001000.00000 116 D39 0.03499 -0.02672 0.000001000.00000 117 D40 -0.01908 -0.01748 0.000001000.00000 118 D41 -0.01534 0.00447 0.000001000.00000 119 D42 -0.02872 0.03247 0.000001000.00000 120 D43 -0.01328 -0.01446 0.000001000.00000 121 D44 -0.00955 0.00749 0.000001000.00000 122 D45 -0.02293 0.03550 0.000001000.00000 123 D46 -0.02367 -0.01138 0.000001000.00000 124 D47 -0.01994 0.01057 0.000001000.00000 125 D48 -0.03332 0.03858 0.000001000.00000 126 D49 0.00828 -0.01161 0.000001000.00000 127 D50 -0.05985 0.01740 0.000001000.00000 128 D51 0.06893 -0.01776 0.000001000.00000 129 D52 0.00079 0.01125 0.000001000.00000 130 D53 0.04478 -0.03370 0.000001000.00000 131 D54 0.03572 -0.02310 0.000001000.00000 132 D55 0.02098 -0.02156 0.000001000.00000 133 D56 0.01989 -0.00414 0.000001000.00000 134 D57 0.01788 0.01335 0.000001000.00000 135 D58 0.00622 0.02160 0.000001000.00000 136 D59 0.03845 -0.00396 0.000001000.00000 137 D60 0.03645 0.01353 0.000001000.00000 138 D61 0.02478 0.02178 0.000001000.00000 139 D62 0.02438 -0.00531 0.000001000.00000 140 D63 0.02238 0.01218 0.000001000.00000 141 D64 0.01071 0.02043 0.000001000.00000 142 D65 0.07025 -0.05921 0.000001000.00000 143 D66 0.04677 0.04170 0.000001000.00000 144 D67 0.02372 0.01671 0.000001000.00000 145 D68 0.17831 -0.08977 0.000001000.00000 146 D69 0.04308 0.01287 0.000001000.00000 147 D70 0.02003 -0.01211 0.000001000.00000 148 D71 0.17462 -0.11860 0.000001000.00000 149 D72 -0.02525 -0.01468 0.000001000.00000 150 D73 -0.02199 0.01118 0.000001000.00000 151 D74 0.00601 -0.00510 0.000001000.00000 152 D75 -0.04432 0.01237 0.000001000.00000 153 D76 0.12875 -0.09739 0.000001000.00000 154 D77 0.03882 -0.03193 0.000001000.00000 155 D78 -0.01151 -0.01445 0.000001000.00000 156 D79 0.16156 -0.12422 0.000001000.00000 157 D80 -0.11438 0.05576 0.000001000.00000 158 D81 -0.16471 0.07323 0.000001000.00000 159 D82 0.00835 -0.03653 0.000001000.00000 160 D83 -0.03783 0.05072 0.000001000.00000 161 D84 0.13213 -0.06438 0.000001000.00000 162 D85 -0.03342 0.08260 0.000001000.00000 163 D86 -0.02723 0.09387 0.000001000.00000 164 D87 -0.00477 0.00737 0.000001000.00000 165 D88 0.00142 0.01865 0.000001000.00000 166 D89 -0.17953 0.11457 0.000001000.00000 167 D90 -0.17334 0.12584 0.000001000.00000 168 D91 0.01879 0.00407 0.000001000.00000 169 D92 0.01354 -0.00619 0.000001000.00000 RFO step: Lambda0=1.111682918D-07 Lambda=-3.38629714D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03532868 RMS(Int)= 0.00096290 Iteration 2 RMS(Cart)= 0.00108616 RMS(Int)= 0.00058128 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00058128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 0.00663 0.00000 0.03063 0.03046 2.64140 R2 2.05372 0.00028 0.00000 -0.00043 -0.00043 2.05329 R3 2.86019 -0.00028 0.00000 -0.01426 -0.01472 2.84547 R4 4.41790 -0.00005 0.00000 0.15078 0.15145 4.56935 R5 2.65225 -0.00689 0.00000 -0.02917 -0.02904 2.62321 R6 2.05507 -0.00019 0.00000 0.00053 0.00053 2.05561 R7 2.85816 0.00139 0.00000 0.01419 0.01486 2.87302 R8 4.21389 0.00167 0.00000 -0.17189 -0.17162 4.04227 R9 2.65923 -0.00116 0.00000 -0.00874 -0.00877 2.65046 R10 2.05536 -0.00013 0.00000 0.00002 0.00002 2.05538 R11 2.05608 -0.00001 0.00000 -0.00027 -0.00027 2.05582 R12 2.06879 -0.00065 0.00000 -0.00514 -0.00561 2.06318 R13 2.07410 0.00023 0.00000 -0.00038 -0.00038 2.07373 R14 2.94849 -0.00063 0.00000 -0.00391 -0.00433 2.94416 R15 7.01888 0.00080 0.00000 0.09142 0.09077 7.10965 R16 2.07522 -0.00021 0.00000 0.00064 0.00064 2.07586 R17 2.06752 -0.00039 0.00000 -0.00095 -0.00095 2.06657 R18 2.80387 0.00012 0.00000 0.01328 0.01349 2.81736 R19 2.64344 0.00011 0.00000 -0.02047 -0.02055 2.62289 R20 2.27098 -0.00045 0.00000 0.00029 0.00029 2.27127 R21 2.61103 0.00960 0.00000 0.06810 0.06871 2.67974 R22 2.03934 0.00020 0.00000 0.00229 0.00286 2.04220 R23 2.78666 0.00038 0.00000 -0.01246 -0.01254 2.77412 R24 2.04061 0.00016 0.00000 -0.00256 -0.00256 2.03805 R25 2.65527 0.00075 0.00000 0.00829 0.00803 2.66330 R26 2.27127 0.00027 0.00000 0.00129 0.00129 2.27256 A1 2.09967 0.00120 0.00000 -0.00700 -0.00742 2.09225 A2 2.08460 -0.00098 0.00000 0.01329 0.01280 2.09740 A3 1.63635 -0.00044 0.00000 -0.02907 -0.02913 1.60722 A4 2.03313 -0.00032 0.00000 0.00988 0.00965 2.04278 A5 1.70800 -0.00092 0.00000 -0.01014 -0.01031 1.69768 A6 1.70869 0.00166 0.00000 -0.00261 -0.00203 1.70666 A7 2.08633 -0.00050 0.00000 -0.01103 -0.01169 2.07464 A8 2.06809 0.00082 0.00000 -0.00633 -0.00785 2.06024 A9 1.67533 0.00058 0.00000 0.02658 0.02574 1.70107 A10 2.03426 -0.00059 0.00000 -0.01525 -0.01605 2.01821 A11 1.70225 -0.00017 0.00000 -0.00251 -0.00200 1.70025 A12 1.74323 0.00018 0.00000 0.04743 0.04818 1.79142 A13 2.07073 0.00132 0.00000 -0.00622 -0.00606 2.06467 A14 2.09789 -0.00087 0.00000 0.00123 0.00105 2.09894 A15 2.08629 -0.00036 0.00000 0.00088 0.00076 2.08704 A16 2.07126 -0.00086 0.00000 -0.00220 -0.00230 2.06895 A17 2.09793 0.00062 0.00000 -0.00255 -0.00250 2.09543 A18 2.08326 0.00043 0.00000 0.00698 0.00703 2.09029 A19 1.94577 -0.00047 0.00000 -0.00159 -0.00075 1.94502 A20 1.84925 0.00005 0.00000 -0.00775 -0.00797 1.84129 A21 1.97173 0.00052 0.00000 0.00261 0.00259 1.97432 A22 1.84006 0.00018 0.00000 0.00134 0.00135 1.84141 A23 1.94754 0.00005 0.00000 0.00400 0.00293 1.95047 A24 1.90139 -0.00036 0.00000 0.00071 0.00118 1.90258 A25 1.29650 0.00078 0.00000 -0.01850 -0.01887 1.27763 A26 1.97291 -0.00056 0.00000 -0.01208 -0.01224 1.96067 A27 1.86602 0.00035 0.00000 0.00233 0.00236 1.86838 A28 1.92395 0.00015 0.00000 0.00419 0.00428 1.92823 A29 1.90516 -0.00058 0.00000 0.00371 0.00397 1.90913 A30 1.94886 0.00079 0.00000 0.00528 0.00513 1.95399 A31 1.84014 -0.00016 0.00000 -0.00289 -0.00293 1.83721 A32 1.88204 0.00088 0.00000 0.00923 0.00957 1.89161 A33 2.27504 -0.00043 0.00000 -0.01334 -0.01352 2.26152 A34 2.12605 -0.00045 0.00000 0.00408 0.00390 2.12995 A35 1.74617 0.00129 0.00000 0.00332 0.00428 1.75045 A36 1.87985 -0.00053 0.00000 0.03882 0.03844 1.91828 A37 1.58317 -0.00019 0.00000 0.05698 0.05757 1.64074 A38 1.87067 -0.00128 0.00000 -0.01463 -0.01546 1.85522 A39 2.07265 0.00030 0.00000 -0.02937 -0.03067 2.04198 A40 2.20571 0.00078 0.00000 -0.01340 -0.01782 2.18789 A41 1.86620 -0.00197 0.00000 -0.06174 -0.06130 1.80490 A42 1.70371 0.00151 0.00000 0.03076 0.03034 1.73405 A43 1.57245 0.00092 0.00000 -0.02311 -0.02376 1.54868 A44 1.88778 -0.00142 0.00000 -0.01307 -0.01266 1.87512 A45 2.21360 0.00019 0.00000 0.01021 0.00776 2.22136 A46 2.08019 0.00112 0.00000 0.03289 0.03267 2.11286 A47 1.87734 0.00064 0.00000 0.01252 0.01242 1.88976 A48 2.28539 -0.00005 0.00000 0.00094 0.00094 2.28634 A49 2.11997 -0.00059 0.00000 -0.01302 -0.01302 2.10694 A50 1.89921 0.00121 0.00000 0.00339 0.00329 1.90250 A51 0.69573 0.00048 0.00000 -0.03460 -0.03386 0.66187 D1 -2.91884 -0.00090 0.00000 0.02597 0.02561 -2.89324 D2 -0.04269 -0.00003 0.00000 0.03647 0.03625 -0.00644 D3 0.61766 -0.00053 0.00000 -0.02269 -0.02263 0.59503 D4 -2.78937 0.00034 0.00000 -0.01219 -0.01199 -2.80136 D5 -1.14963 -0.00203 0.00000 -0.00494 -0.00505 -1.15468 D6 1.72652 -0.00116 0.00000 0.00557 0.00559 1.73212 D7 -0.57959 0.00117 0.00000 0.03917 0.03885 -0.54074 D8 1.51720 0.00036 0.00000 0.03810 0.03803 1.55523 D9 -2.77435 0.00043 0.00000 0.03805 0.03800 -2.73635 D10 2.94223 0.00119 0.00000 -0.00389 -0.00424 2.93798 D11 -1.24417 0.00037 0.00000 -0.00496 -0.00506 -1.24923 D12 0.74746 0.00044 0.00000 -0.00501 -0.00509 0.74237 D13 1.14609 0.00142 0.00000 0.00663 0.00626 1.15235 D14 -3.04031 0.00061 0.00000 0.00556 0.00544 -3.03487 D15 -1.04867 0.00068 0.00000 0.00550 0.00541 -1.04326 D16 1.02964 -0.00088 0.00000 -0.00653 -0.00628 1.02336 D17 2.97880 -0.00235 0.00000 -0.02528 -0.02549 2.95331 D18 -1.21896 -0.00096 0.00000 0.00682 0.00597 -1.21299 D19 -3.13648 0.00011 0.00000 -0.02118 -0.02066 3.12605 D20 -1.18731 -0.00136 0.00000 -0.03992 -0.03988 -1.22719 D21 0.89811 0.00003 0.00000 -0.00783 -0.00842 0.88970 D22 -1.07214 -0.00005 0.00000 -0.01391 -0.01350 -1.08564 D23 0.87702 -0.00152 0.00000 -0.03265 -0.03271 0.84431 D24 2.96244 -0.00013 0.00000 -0.00056 -0.00125 2.96119 D25 2.98032 0.00071 0.00000 0.03730 0.03719 3.01751 D26 0.09303 0.00034 0.00000 0.05528 0.05518 0.14821 D27 -0.62984 -0.00008 0.00000 -0.04255 -0.04255 -0.67238 D28 2.76606 -0.00044 0.00000 -0.02457 -0.02456 2.74150 D29 1.19699 0.00068 0.00000 0.02677 0.02699 1.22398 D30 -1.69029 0.00031 0.00000 0.04474 0.04498 -1.64532 D31 2.81111 0.00069 0.00000 0.06451 0.06403 2.87513 D32 -1.47898 0.00071 0.00000 0.06097 0.06082 -1.41816 D33 0.60147 0.00059 0.00000 0.05831 0.05858 0.66006 D34 -0.78525 -0.00006 0.00000 -0.01195 -0.01211 -0.79735 D35 1.20785 -0.00004 0.00000 -0.01549 -0.01531 1.19254 D36 -2.99488 -0.00016 0.00000 -0.01816 -0.01755 -3.01243 D37 1.02358 -0.00033 0.00000 0.00695 0.00706 1.03063 D38 3.01668 -0.00032 0.00000 0.00342 0.00385 3.02052 D39 -1.18606 -0.00044 0.00000 0.00075 0.00161 -1.18444 D40 -2.94466 0.00001 0.00000 -0.02183 -0.02234 -2.96700 D41 -0.99324 -0.00102 0.00000 -0.02414 -0.02493 -1.01817 D42 1.25475 -0.00041 0.00000 -0.00418 -0.00458 1.25017 D43 1.22802 0.00043 0.00000 -0.01574 -0.01559 1.21243 D44 -3.10375 -0.00060 0.00000 -0.01805 -0.01818 -3.12192 D45 -0.85576 0.00001 0.00000 0.00191 0.00217 -0.85359 D46 -0.84430 0.00105 0.00000 -0.01081 -0.01054 -0.85484 D47 1.10712 0.00002 0.00000 -0.01312 -0.01312 1.09400 D48 -2.92807 0.00064 0.00000 0.00684 0.00722 -2.92085 D49 0.00451 0.00023 0.00000 0.03141 0.03162 0.03613 D50 -2.87391 -0.00066 0.00000 0.02246 0.02248 -2.85144 D51 2.89352 0.00052 0.00000 0.01362 0.01381 2.90733 D52 0.01510 -0.00037 0.00000 0.00467 0.00467 0.01977 D53 -0.46828 0.00030 0.00000 0.02821 0.02818 -0.44010 D54 -2.46708 0.00037 0.00000 0.03737 0.03717 -2.42991 D55 1.75451 0.00066 0.00000 0.03362 0.03340 1.78791 D56 -0.01834 0.00018 0.00000 -0.04804 -0.04788 -0.06623 D57 -2.09259 0.00048 0.00000 -0.04586 -0.04581 -2.13840 D58 2.16299 0.00057 0.00000 -0.04768 -0.04768 2.11531 D59 -2.22703 0.00035 0.00000 -0.05128 -0.05139 -2.27842 D60 1.98190 0.00065 0.00000 -0.04909 -0.04931 1.93259 D61 -0.04570 0.00075 0.00000 -0.05092 -0.05118 -0.09689 D62 2.03171 0.00032 0.00000 -0.05564 -0.05545 1.97626 D63 -0.04254 0.00062 0.00000 -0.05346 -0.05337 -0.09592 D64 -2.07015 0.00071 0.00000 -0.05528 -0.05524 -2.12539 D65 -1.65576 0.00024 0.00000 0.04973 0.05137 -1.60440 D66 1.86452 -0.00010 0.00000 0.01612 0.01590 1.88041 D67 -0.09403 0.00036 0.00000 -0.02305 -0.02285 -0.11688 D68 -2.73608 0.00049 0.00000 0.07738 0.07720 -2.65887 D69 -1.26549 -0.00011 0.00000 0.01972 0.01956 -1.24593 D70 3.05915 0.00035 0.00000 -0.01945 -0.01919 3.03996 D71 0.41710 0.00048 0.00000 0.08098 0.08087 0.49797 D72 0.12079 -0.00016 0.00000 0.02099 0.02107 0.14186 D73 -3.03119 -0.00015 0.00000 0.01761 0.01760 -3.01360 D74 -0.01515 -0.00063 0.00000 0.00590 0.00608 -0.00906 D75 -1.83410 -0.00095 0.00000 0.00214 0.00152 -1.83258 D76 1.78778 -0.00095 0.00000 -0.07207 -0.07251 1.71527 D77 1.85032 0.00006 0.00000 0.01970 0.02018 1.87050 D78 0.03137 -0.00026 0.00000 0.01595 0.01562 0.04699 D79 -2.62993 -0.00026 0.00000 -0.05827 -0.05841 -2.68835 D80 -1.84001 -0.00033 0.00000 -0.09663 -0.09541 -1.93542 D81 2.62423 -0.00065 0.00000 -0.10039 -0.09997 2.52425 D82 -0.03708 -0.00065 0.00000 -0.17460 -0.17401 -0.21109 D83 -1.21594 -0.00142 0.00000 -0.00596 -0.00434 -1.22027 D84 2.53024 -0.00058 0.00000 0.11750 0.11741 2.64765 D85 -1.89019 0.00195 0.00000 0.05357 0.05344 -1.83675 D86 1.21740 0.00188 0.00000 0.06861 0.06854 1.28594 D87 0.04136 0.00005 0.00000 -0.00461 -0.00455 0.03680 D88 -3.13424 -0.00002 0.00000 0.01043 0.01055 -3.12370 D89 2.74553 -0.00018 0.00000 0.05700 0.05700 2.80253 D90 -0.43007 -0.00025 0.00000 0.07203 0.07210 -0.35797 D91 -0.10151 0.00008 0.00000 -0.01110 -0.01104 -0.11256 D92 3.07019 0.00013 0.00000 -0.02468 -0.02456 3.04564 Item Value Threshold Converged? Maximum Force 0.009598 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.205347 0.001800 NO RMS Displacement 0.035286 0.001200 NO Predicted change in Energy=-1.755886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393674 -1.496824 0.170864 2 6 0 -1.120400 1.212530 -0.005865 3 6 0 -2.135225 0.606886 -0.734060 4 6 0 -2.263554 -0.787960 -0.662550 5 1 0 -1.311568 -2.576023 0.075028 6 1 0 -0.937458 2.275872 -0.144076 7 1 0 -2.641959 1.152731 -1.526701 8 1 0 -2.852800 -1.315116 -1.409814 9 6 0 -0.810073 0.666215 1.378570 10 1 0 0.154452 1.025712 1.742506 11 1 0 -1.559626 1.112139 2.044558 12 6 0 -0.916566 -0.885896 1.461775 13 1 0 -1.645211 -1.160349 2.236660 14 1 0 0.025117 -1.344034 1.776842 15 6 0 1.664131 0.899506 -0.299961 16 6 0 0.523808 0.495682 -1.171352 17 6 0 0.520310 -0.922240 -1.190466 18 6 0 1.593244 -1.376849 -0.297624 19 8 0 2.195110 -0.242572 0.283296 20 1 0 0.301671 1.133024 -2.015346 21 1 0 0.131808 -1.564069 -1.965233 22 8 0 2.102970 1.994918 -0.071770 23 8 0 1.969614 -2.483869 -0.016428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728830 0.000000 3 C 2.407152 1.388144 0.000000 4 C 1.397769 2.395829 1.402561 0.000000 5 H 1.086553 3.794236 3.385845 2.155799 0.000000 6 H 3.813208 1.087780 2.137345 3.378522 4.871227 7 H 3.385275 2.152129 1.087661 2.157830 4.270724 8 H 2.158845 3.370650 2.160011 1.087891 2.483956 9 C 2.545168 1.520337 2.494545 2.897138 3.530273 10 H 3.351111 2.171854 3.398738 3.862701 4.231099 11 H 3.216358 2.099341 2.882241 3.381468 4.188451 12 C 1.505760 2.568834 2.921510 2.517285 2.221626 13 H 2.108079 3.306796 3.491191 2.987715 2.605399 14 H 2.148366 3.320584 3.844190 3.390851 2.490119 15 C 3.913342 2.817462 3.835254 4.290189 4.590720 16 C 3.073819 2.139077 2.697044 3.110628 3.789122 17 C 2.417995 2.941506 3.098128 2.836657 2.773491 18 C 3.025815 3.762164 4.245841 3.918527 3.164621 19 O 3.803309 3.632292 4.528619 4.590398 4.217246 20 H 3.817042 2.463052 2.803030 3.478594 4.552938 21 H 2.625743 3.621692 3.371686 2.834975 2.696303 22 O 4.947489 3.317618 4.508610 5.211522 5.707374 23 O 3.510135 4.817849 5.188205 4.605790 3.283750 6 7 8 9 10 6 H 0.000000 7 H 2.465445 0.000000 8 H 4.262138 2.479594 0.000000 9 C 2.219386 3.468877 3.984155 0.000000 10 H 2.512839 4.303924 4.945722 1.091786 0.000000 11 H 2.555677 3.731888 4.415490 1.097369 1.742633 12 C 3.546261 4.007988 3.489879 1.557983 2.209103 13 H 4.239863 4.528436 3.844346 2.184058 2.874342 14 H 4.209536 4.925498 4.293952 2.212976 2.373522 15 C 2.947363 4.484576 5.151601 2.998930 2.542977 16 C 2.521838 3.252701 3.838924 2.882780 2.984614 17 C 3.667143 3.797170 3.402990 3.300463 3.539873 18 C 4.446392 5.083931 4.583458 3.572069 3.464760 19 O 4.042052 5.349784 5.431240 3.325153 2.811072 20 H 2.518569 2.983976 4.038657 3.601743 3.762266 21 H 4.382361 3.907313 3.046039 4.128235 4.522699 22 O 3.054237 5.033930 6.107892 3.514934 2.833316 23 O 5.578754 6.064025 5.153949 4.426704 4.325023 11 12 13 14 15 11 H 0.000000 12 C 2.178373 0.000000 13 H 2.282199 1.098497 0.000000 14 H 2.935280 1.093583 1.742173 0.000000 15 C 3.991816 3.598801 4.650720 3.468855 0.000000 16 C 3.881081 3.304056 4.365962 3.510712 1.490883 17 C 4.350887 3.016673 4.060957 3.037770 2.328107 18 C 4.649890 3.104137 4.117895 2.600676 2.277460 19 O 4.362950 3.388982 4.405225 2.855306 1.387973 20 H 4.466283 4.201251 5.208596 4.537951 2.203037 21 H 5.108959 3.647380 4.580032 3.750057 3.345197 22 O 4.321198 4.446172 5.416033 4.345508 1.201906 23 O 5.443756 3.615057 4.460389 2.880297 3.408950 16 17 18 19 20 16 C 0.000000 17 C 1.418056 0.000000 18 C 2.326687 1.468001 0.000000 19 O 2.335438 2.332140 1.409360 0.000000 20 H 1.080684 2.225386 3.304270 3.280417 0.000000 21 H 2.241983 1.078490 2.225257 3.325575 2.702901 22 O 2.439373 3.502300 3.417549 2.267360 2.786580 23 O 3.507411 2.432599 1.202588 2.272465 4.456415 21 22 23 21 H 0.000000 22 O 4.487434 0.000000 23 O 2.832209 4.481114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524121 -1.350994 0.140287 2 6 0 -1.292101 1.366466 0.050358 3 6 0 -2.270584 0.765662 -0.729737 4 6 0 -2.377013 -0.632589 -0.702463 5 1 0 -1.420006 -2.425464 0.016708 6 1 0 -1.123037 2.436230 -0.051076 7 1 0 -2.759167 1.325910 -1.523723 8 1 0 -2.930944 -1.147417 -1.484525 9 6 0 -1.020129 0.785343 1.428673 10 1 0 -0.075095 1.149890 1.836119 11 1 0 -1.799794 1.199388 2.080522 12 6 0 -1.102406 -0.770068 1.463917 13 1 0 -1.852393 -1.078818 2.204786 14 1 0 -0.164293 -1.221657 1.798484 15 6 0 1.505924 1.107819 -0.155197 16 6 0 0.403451 0.710823 -1.076978 17 6 0 0.425279 -0.705813 -1.136538 18 6 0 1.474608 -1.168500 -0.220102 19 8 0 2.036309 -0.041853 0.413499 20 1 0 0.199428 1.368676 -1.909734 21 1 0 0.074885 -1.331158 -1.942335 22 8 0 1.917531 2.203192 0.119240 23 8 0 1.860281 -2.276898 0.042443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959642 0.8533116 0.6590909 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6322138717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000104 0.004842 -0.007289 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678215864 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365983 0.003140285 -0.008891030 2 6 0.009460298 0.004543525 0.004456753 3 6 -0.008169353 -0.007097517 -0.005552926 4 6 0.004191071 -0.001951690 0.003142043 5 1 -0.001505522 -0.000587408 0.001039897 6 1 0.000068918 0.000168606 0.001049799 7 1 -0.000371270 -0.000059447 0.000081221 8 1 -0.000232879 0.000037069 0.000478061 9 6 -0.002827898 0.001034231 0.000910936 10 1 0.001232374 0.000043562 -0.000631474 11 1 0.000297797 -0.000191122 0.000593207 12 6 0.001840499 0.000834867 -0.000124742 13 1 -0.000144291 0.000080870 -0.000067139 14 1 0.000668211 0.000146846 -0.000048249 15 6 0.000303079 -0.000791601 -0.002082493 16 6 0.000343957 -0.009483344 0.000574718 17 6 -0.003082450 0.012712320 0.005406113 18 6 -0.000752692 -0.001581707 -0.000085050 19 8 0.000128946 -0.000377157 0.000767170 20 1 -0.001221608 -0.000313500 -0.001066149 21 1 0.001360016 -0.000230612 -0.000841174 22 8 -0.000361052 0.000782349 0.000713471 23 8 0.000139829 -0.000859425 0.000177037 ------------------------------------------------------------------- Cartesian Forces: Max 0.012712320 RMS 0.003250644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009722969 RMS 0.001324630 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03405 -0.00331 0.00231 0.00437 0.00718 Eigenvalues --- 0.00956 0.01201 0.01271 0.01589 0.01674 Eigenvalues --- 0.01714 0.02498 0.02633 0.02951 0.03074 Eigenvalues --- 0.03346 0.03625 0.03794 0.03955 0.04060 Eigenvalues --- 0.04143 0.04416 0.04773 0.04907 0.04913 Eigenvalues --- 0.05429 0.05888 0.06441 0.06803 0.07221 Eigenvalues --- 0.07929 0.09015 0.10215 0.10414 0.10935 Eigenvalues --- 0.13668 0.14561 0.14803 0.17348 0.18366 Eigenvalues --- 0.20608 0.21249 0.22159 0.23179 0.24057 Eigenvalues --- 0.26114 0.29027 0.29604 0.29971 0.31046 Eigenvalues --- 0.31811 0.33407 0.33910 0.34103 0.34317 Eigenvalues --- 0.34333 0.34755 0.35918 0.36161 0.36955 Eigenvalues --- 0.53574 0.93327 0.943921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D28 D4 1 0.56651 0.54571 -0.13951 0.13065 -0.13064 D27 D33 D32 A51 D31 1 0.12699 -0.12185 -0.11880 0.11662 -0.10861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05806 -0.08721 -0.00227 -0.03405 2 R2 0.00305 -0.00942 -0.00001 -0.00331 3 R3 0.02456 -0.00550 -0.00037 0.00231 4 R4 -0.51023 0.56651 0.00075 0.00437 5 R5 0.06381 -0.03922 -0.00035 0.00718 6 R6 0.00247 0.00062 0.00027 0.00956 7 R7 0.02353 -0.01952 0.00003 0.01201 8 R8 -0.41441 0.54571 0.00007 0.01271 9 R9 -0.03848 0.05478 0.00082 0.01589 10 R10 -0.00056 0.00000 -0.00012 0.01674 11 R11 -0.00067 0.00130 -0.00073 0.01714 12 R12 0.00743 0.00897 -0.00062 0.02498 13 R13 -0.00188 0.00110 0.00004 0.02633 14 R14 0.00100 0.00449 0.00057 0.02951 15 R15 0.04630 0.01856 0.00136 0.03074 16 R16 -0.00217 0.00224 -0.00009 0.03346 17 R17 0.00097 -0.00345 0.00054 0.03625 18 R18 0.01505 -0.01055 0.00022 0.03794 19 R19 0.00372 -0.00643 -0.00090 0.03955 20 R20 -0.00202 0.00060 -0.00067 0.04060 21 R21 0.06385 -0.08072 0.00088 0.04143 22 R22 0.01308 -0.00437 0.00100 0.04416 23 R23 0.02487 -0.00177 -0.00022 0.04773 24 R24 0.00790 -0.00345 -0.00067 0.04907 25 R25 -0.00662 0.00445 0.00094 0.04913 26 R26 -0.00235 0.00059 -0.00152 0.05429 27 A1 -0.01545 0.00827 0.00033 0.05888 28 A2 -0.02458 0.02385 0.00084 0.06441 29 A3 0.03551 -0.04048 0.00005 0.06803 30 A4 -0.01650 0.01701 0.00034 0.07221 31 A5 0.05613 -0.08189 0.00039 0.07929 32 A6 0.07558 -0.02306 -0.00041 0.09015 33 A7 -0.02073 0.01521 0.00156 0.10215 34 A8 -0.02739 0.03837 -0.00037 0.10414 35 A9 0.02102 -0.06870 0.00154 0.10935 36 A10 -0.01613 0.01134 -0.00166 0.13668 37 A11 0.04937 -0.01059 0.00039 0.14561 38 A12 0.05088 -0.04240 0.00183 0.14803 39 A13 -0.01929 0.01387 0.00616 0.17348 40 A14 0.00907 0.00146 0.00416 0.18366 41 A15 0.02594 -0.01563 0.00173 0.20608 42 A16 -0.02124 0.02224 0.00210 0.21249 43 A17 0.01224 -0.01131 0.00033 0.22159 44 A18 0.02397 -0.01760 0.00302 0.23179 45 A19 -0.00004 -0.01595 -0.00786 0.24057 46 A20 0.00529 -0.00064 0.00311 0.26114 47 A21 -0.01207 0.00899 0.00155 0.29027 48 A22 0.00936 -0.00187 -0.00074 0.29604 49 A23 -0.01021 0.01413 -0.00154 0.29971 50 A24 0.01070 -0.00625 0.00940 0.31046 51 A25 -0.04753 0.06672 0.00329 0.31811 52 A26 -0.02247 0.02274 0.00086 0.33407 53 A27 0.00992 -0.01807 -0.00056 0.33910 54 A28 0.00063 0.00405 -0.00015 0.34103 55 A29 0.00559 -0.01277 0.00060 0.34317 56 A30 0.00426 0.00278 0.00020 0.34333 57 A31 0.00433 -0.00180 0.00030 0.34755 58 A32 0.00806 -0.01477 0.00019 0.35918 59 A33 -0.00403 0.00923 0.00073 0.36161 60 A34 -0.00397 0.00596 -0.00238 0.36955 61 A35 0.03001 -0.04693 -0.00323 0.53574 62 A36 0.00229 0.02191 -0.00004 0.93327 63 A37 0.09305 -0.10315 0.00104 0.94392 64 A38 -0.00978 0.03218 0.000001000.00000 65 A39 -0.01333 -0.01188 0.000001000.00000 66 A40 -0.06025 0.06193 0.000001000.00000 67 A41 0.02909 -0.05818 0.000001000.00000 68 A42 0.04052 0.00584 0.000001000.00000 69 A43 0.10539 -0.02558 0.000001000.00000 70 A44 -0.01200 -0.00630 0.000001000.00000 71 A45 -0.05154 0.02891 0.000001000.00000 72 A46 -0.01068 0.01075 0.000001000.00000 73 A47 0.00657 0.00133 0.000001000.00000 74 A48 -0.00926 0.00378 0.000001000.00000 75 A49 0.00273 -0.00500 0.000001000.00000 76 A50 0.01196 -0.00936 0.000001000.00000 77 A51 -0.09471 0.11662 0.000001000.00000 78 D1 -0.06458 0.06660 0.000001000.00000 79 D2 0.00451 0.03483 0.000001000.00000 80 D3 0.12523 -0.09887 0.000001000.00000 81 D4 0.19432 -0.13064 0.000001000.00000 82 D5 0.01943 -0.05120 0.000001000.00000 83 D6 0.08852 -0.08298 0.000001000.00000 84 D7 -0.13640 0.09324 0.000001000.00000 85 D8 -0.13634 0.07918 0.000001000.00000 86 D9 -0.12550 0.06922 0.000001000.00000 87 D10 0.04792 -0.06593 0.000001000.00000 88 D11 0.04797 -0.07999 0.000001000.00000 89 D12 0.05882 -0.08995 0.000001000.00000 90 D13 -0.05426 0.03675 0.000001000.00000 91 D14 -0.05421 0.02269 0.000001000.00000 92 D15 -0.04336 0.01273 0.000001000.00000 93 D16 0.00115 0.02289 0.000001000.00000 94 D17 0.00896 0.00260 0.000001000.00000 95 D18 0.02001 0.00938 0.000001000.00000 96 D19 -0.00193 0.01481 0.000001000.00000 97 D20 0.00588 -0.00547 0.000001000.00000 98 D21 0.01694 0.00131 0.000001000.00000 99 D22 0.01034 0.00883 0.000001000.00000 100 D23 0.01815 -0.01146 0.000001000.00000 101 D24 0.02921 -0.00468 0.000001000.00000 102 D25 0.02501 -0.00169 0.000001000.00000 103 D26 -0.04335 0.00196 0.000001000.00000 104 D27 -0.10384 0.12699 0.000001000.00000 105 D28 -0.17220 0.13065 0.000001000.00000 106 D29 -0.03993 0.04763 0.000001000.00000 107 D30 -0.10829 0.05129 0.000001000.00000 108 D31 0.05800 -0.10861 0.000001000.00000 109 D32 0.07192 -0.11880 0.000001000.00000 110 D33 0.08168 -0.12185 0.000001000.00000 111 D34 -0.06803 0.01682 0.000001000.00000 112 D35 -0.05411 0.00663 0.000001000.00000 113 D36 -0.04435 0.00358 0.000001000.00000 114 D37 0.01199 -0.01500 0.000001000.00000 115 D38 0.02591 -0.02519 0.000001000.00000 116 D39 0.03567 -0.02825 0.000001000.00000 117 D40 -0.01444 -0.01175 0.000001000.00000 118 D41 -0.01073 0.00993 0.000001000.00000 119 D42 -0.02875 0.03405 0.000001000.00000 120 D43 -0.00911 -0.00936 0.000001000.00000 121 D44 -0.00540 0.01232 0.000001000.00000 122 D45 -0.02341 0.03644 0.000001000.00000 123 D46 -0.02180 -0.00650 0.000001000.00000 124 D47 -0.01809 0.01518 0.000001000.00000 125 D48 -0.03611 0.03930 0.000001000.00000 126 D49 0.00186 -0.02090 0.000001000.00000 127 D50 -0.06529 0.00986 0.000001000.00000 128 D51 0.06711 -0.02183 0.000001000.00000 129 D52 -0.00005 0.00893 0.000001000.00000 130 D53 0.03706 -0.03972 0.000001000.00000 131 D54 0.02568 -0.03030 0.000001000.00000 132 D55 0.01261 -0.02916 0.000001000.00000 133 D56 0.03188 0.01136 0.000001000.00000 134 D57 0.02986 0.02814 0.000001000.00000 135 D58 0.01854 0.03666 0.000001000.00000 136 D59 0.05027 0.01397 0.000001000.00000 137 D60 0.04825 0.03075 0.000001000.00000 138 D61 0.03693 0.03928 0.000001000.00000 139 D62 0.03817 0.01190 0.000001000.00000 140 D63 0.03616 0.02867 0.000001000.00000 141 D64 0.02483 0.03720 0.000001000.00000 142 D65 0.06449 -0.07829 0.000001000.00000 143 D66 0.04120 0.03999 0.000001000.00000 144 D67 0.02984 0.02428 0.000001000.00000 145 D68 0.16152 -0.10817 0.000001000.00000 146 D69 0.03677 0.00865 0.000001000.00000 147 D70 0.02541 -0.00706 0.000001000.00000 148 D71 0.15708 -0.13951 0.000001000.00000 149 D72 -0.03076 -0.02196 0.000001000.00000 150 D73 -0.02674 0.00659 0.000001000.00000 151 D74 0.00549 -0.00854 0.000001000.00000 152 D75 -0.04630 0.00957 0.000001000.00000 153 D76 0.14821 -0.07854 0.000001000.00000 154 D77 0.03617 -0.03775 0.000001000.00000 155 D78 -0.01563 -0.01965 0.000001000.00000 156 D79 0.17888 -0.10776 0.000001000.00000 157 D80 -0.08652 0.07483 0.000001000.00000 158 D81 -0.13831 0.09294 0.000001000.00000 159 D82 0.05620 0.00482 0.000001000.00000 160 D83 -0.03121 0.04351 0.000001000.00000 161 D84 0.10447 -0.09794 0.000001000.00000 162 D85 -0.04725 0.07164 0.000001000.00000 163 D86 -0.04475 0.07854 0.000001000.00000 164 D87 -0.00359 0.00918 0.000001000.00000 165 D88 -0.00109 0.01607 0.000001000.00000 166 D89 -0.19496 0.09613 0.000001000.00000 167 D90 -0.19246 0.10303 0.000001000.00000 168 D91 0.02195 0.00722 0.000001000.00000 169 D92 0.01992 0.00106 0.000001000.00000 RFO step: Lambda0=1.501617981D-04 Lambda=-3.30775568D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.02959451 RMS(Int)= 0.00074537 Iteration 2 RMS(Cart)= 0.00076882 RMS(Int)= 0.00046337 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00046337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64140 -0.00558 0.00000 0.00508 0.00522 2.64662 R2 2.05329 0.00038 0.00000 0.00102 0.00102 2.05431 R3 2.84547 0.00204 0.00000 0.00876 0.00852 2.85399 R4 4.56935 -0.00249 0.00000 -0.18156 -0.18136 4.38798 R5 2.62321 0.00972 0.00000 -0.00839 -0.00827 2.61494 R6 2.05561 0.00004 0.00000 -0.00039 -0.00039 2.05522 R7 2.87302 -0.00093 0.00000 -0.00845 -0.00813 2.86489 R8 4.04227 -0.00094 0.00000 0.18882 0.18897 4.23124 R9 2.65046 -0.00261 0.00000 0.00014 0.00040 2.65085 R10 2.05538 0.00008 0.00000 0.00018 0.00018 2.05556 R11 2.05582 -0.00022 0.00000 -0.00020 -0.00020 2.05562 R12 2.06318 0.00052 0.00000 0.00080 0.00048 2.06366 R13 2.07373 0.00008 0.00000 0.00086 0.00086 2.07459 R14 2.94416 -0.00053 0.00000 0.00056 0.00034 2.94450 R15 7.10965 -0.00035 0.00000 -0.05881 -0.05911 7.05054 R16 2.07586 0.00003 0.00000 -0.00098 -0.00098 2.07488 R17 2.06657 0.00050 0.00000 -0.00023 -0.00023 2.06634 R18 2.81736 -0.00020 0.00000 -0.01536 -0.01522 2.80214 R19 2.62289 0.00033 0.00000 0.01439 0.01415 2.63704 R20 2.27127 0.00072 0.00000 0.00033 0.00033 2.27161 R21 2.67974 -0.00833 0.00000 -0.00751 -0.00723 2.67251 R22 2.04220 0.00137 0.00000 -0.00364 -0.00338 2.03882 R23 2.77412 0.00046 0.00000 0.01518 0.01524 2.78936 R24 2.03805 0.00025 0.00000 0.00186 0.00186 2.03991 R25 2.66330 -0.00048 0.00000 -0.01233 -0.01263 2.65068 R26 2.27256 0.00088 0.00000 -0.00055 -0.00055 2.27201 A1 2.09225 -0.00121 0.00000 -0.00046 -0.00105 2.09120 A2 2.09740 0.00121 0.00000 -0.01244 -0.01373 2.08367 A3 1.60722 0.00145 0.00000 0.03036 0.03051 1.63773 A4 2.04278 -0.00017 0.00000 -0.00853 -0.00911 2.03367 A5 1.69768 0.00118 0.00000 0.00522 0.00520 1.70289 A6 1.70666 -0.00217 0.00000 0.02760 0.02817 1.73483 A7 2.07464 0.00074 0.00000 0.00442 0.00389 2.07853 A8 2.06024 -0.00030 0.00000 0.02122 0.01962 2.07986 A9 1.70107 -0.00037 0.00000 -0.02874 -0.02864 1.67243 A10 2.01821 -0.00042 0.00000 0.00996 0.00943 2.02764 A11 1.70025 0.00084 0.00000 0.00515 0.00515 1.70540 A12 1.79142 -0.00045 0.00000 -0.04345 -0.04267 1.74874 A13 2.06467 -0.00162 0.00000 0.00474 0.00497 2.06964 A14 2.09894 0.00110 0.00000 -0.00146 -0.00166 2.09728 A15 2.08704 0.00043 0.00000 0.00031 0.00020 2.08724 A16 2.06895 0.00120 0.00000 -0.00433 -0.00404 2.06491 A17 2.09543 -0.00064 0.00000 0.00326 0.00315 2.09858 A18 2.09029 -0.00054 0.00000 0.00082 0.00069 2.09098 A19 1.94502 0.00000 0.00000 -0.00716 -0.00656 1.93845 A20 1.84129 0.00079 0.00000 0.00856 0.00853 1.84982 A21 1.97432 -0.00123 0.00000 -0.00249 -0.00261 1.97171 A22 1.84141 -0.00020 0.00000 -0.00102 -0.00097 1.84044 A23 1.95047 0.00036 0.00000 0.00227 0.00157 1.95204 A24 1.90258 0.00040 0.00000 0.00051 0.00076 1.90333 A25 1.27763 -0.00010 0.00000 0.02899 0.02896 1.30658 A26 1.96067 0.00063 0.00000 0.00392 0.00377 1.96444 A27 1.86838 -0.00046 0.00000 -0.00529 -0.00533 1.86305 A28 1.92823 0.00015 0.00000 0.00299 0.00313 1.93136 A29 1.90913 -0.00013 0.00000 -0.00154 -0.00133 1.90780 A30 1.95399 -0.00047 0.00000 -0.00250 -0.00263 1.95136 A31 1.83721 0.00026 0.00000 0.00206 0.00204 1.83925 A32 1.89161 0.00007 0.00000 -0.00213 -0.00191 1.88970 A33 2.26152 -0.00019 0.00000 0.00919 0.00907 2.27060 A34 2.12995 0.00011 0.00000 -0.00701 -0.00712 2.12283 A35 1.75045 -0.00109 0.00000 -0.00568 -0.00527 1.74518 A36 1.91828 0.00040 0.00000 -0.04043 -0.04064 1.87764 A37 1.64074 0.00036 0.00000 -0.04088 -0.04010 1.60064 A38 1.85522 0.00059 0.00000 0.01072 0.01016 1.86538 A39 2.04198 0.00057 0.00000 0.02765 0.02661 2.06860 A40 2.18789 -0.00099 0.00000 0.02162 0.01838 2.20627 A41 1.80490 0.00144 0.00000 0.04388 0.04365 1.84854 A42 1.73405 -0.00077 0.00000 -0.00508 -0.00471 1.72934 A43 1.54868 -0.00062 0.00000 0.03040 0.03044 1.57912 A44 1.87512 0.00148 0.00000 -0.00617 -0.00625 1.86887 A45 2.22136 -0.00045 0.00000 -0.00768 -0.00986 2.21149 A46 2.11286 -0.00111 0.00000 -0.01599 -0.01678 2.09608 A47 1.88976 -0.00053 0.00000 0.00045 0.00055 1.89031 A48 2.28634 0.00012 0.00000 -0.00819 -0.00826 2.27807 A49 2.10694 0.00042 0.00000 0.00760 0.00753 2.11448 A50 1.90250 -0.00168 0.00000 0.00066 0.00041 1.90291 A51 0.66187 -0.00069 0.00000 0.02469 0.02525 0.68712 D1 -2.89324 -0.00066 0.00000 -0.04580 -0.04608 -2.93932 D2 -0.00644 -0.00065 0.00000 -0.04680 -0.04688 -0.05333 D3 0.59503 -0.00009 0.00000 0.02660 0.02651 0.62155 D4 -2.80136 -0.00008 0.00000 0.02560 0.02571 -2.77565 D5 -1.15468 0.00140 0.00000 -0.02192 -0.02211 -1.17679 D6 1.73212 0.00141 0.00000 -0.02293 -0.02291 1.70920 D7 -0.54074 -0.00044 0.00000 -0.04926 -0.04939 -0.59013 D8 1.55523 -0.00053 0.00000 -0.05229 -0.05228 1.50294 D9 -2.73635 -0.00041 0.00000 -0.05125 -0.05123 -2.78758 D10 2.93798 0.00033 0.00000 0.01955 0.01927 2.95725 D11 -1.24923 0.00023 0.00000 0.01652 0.01637 -1.23287 D12 0.74237 0.00036 0.00000 0.01756 0.01742 0.75980 D13 1.15235 0.00021 0.00000 0.00045 0.00018 1.15253 D14 -3.03487 0.00012 0.00000 -0.00258 -0.00272 -3.03759 D15 -1.04326 0.00025 0.00000 -0.00154 -0.00166 -1.04493 D16 1.02336 0.00047 0.00000 -0.00078 -0.00059 1.02277 D17 2.95331 0.00219 0.00000 0.00271 0.00301 2.95632 D18 -1.21299 0.00089 0.00000 -0.00847 -0.00885 -1.22184 D19 3.12605 -0.00037 0.00000 0.00451 0.00460 3.13065 D20 -1.22719 0.00135 0.00000 0.00800 0.00820 -1.21899 D21 0.88970 0.00005 0.00000 -0.00317 -0.00366 0.88604 D22 -1.08564 -0.00075 0.00000 0.00295 0.00292 -1.08272 D23 0.84431 0.00097 0.00000 0.00645 0.00652 0.85083 D24 2.96119 -0.00033 0.00000 -0.00473 -0.00534 2.95586 D25 3.01751 -0.00029 0.00000 -0.03740 -0.03731 2.98020 D26 0.14821 0.00004 0.00000 -0.05216 -0.05214 0.09607 D27 -0.67238 -0.00039 0.00000 0.03435 0.03455 -0.63783 D28 2.74150 -0.00006 0.00000 0.01958 0.01972 2.76122 D29 1.22398 -0.00124 0.00000 -0.02747 -0.02729 1.19669 D30 -1.64532 -0.00091 0.00000 -0.04223 -0.04212 -1.68744 D31 2.87513 -0.00071 0.00000 -0.06260 -0.06314 2.81200 D32 -1.41816 -0.00051 0.00000 -0.06248 -0.06273 -1.48089 D33 0.66006 -0.00019 0.00000 -0.05773 -0.05776 0.60229 D34 -0.79735 -0.00045 0.00000 0.00499 0.00484 -0.79251 D35 1.19254 -0.00025 0.00000 0.00511 0.00525 1.19779 D36 -3.01243 0.00007 0.00000 0.00986 0.01022 -3.00221 D37 1.03063 0.00013 0.00000 -0.00956 -0.00964 1.02100 D38 3.02052 0.00033 0.00000 -0.00944 -0.00923 3.01129 D39 -1.18444 0.00065 0.00000 -0.00470 -0.00426 -1.18871 D40 -2.96700 0.00060 0.00000 0.00868 0.00816 -2.95885 D41 -1.01817 0.00089 0.00000 0.00430 0.00384 -1.01433 D42 1.25017 0.00012 0.00000 -0.00886 -0.00908 1.24109 D43 1.21243 -0.00027 0.00000 0.00950 0.00943 1.22185 D44 -3.12192 0.00002 0.00000 0.00513 0.00510 -3.11682 D45 -0.85359 -0.00075 0.00000 -0.00804 -0.00781 -0.86140 D46 -0.85484 0.00002 0.00000 0.00898 0.00906 -0.84577 D47 1.09400 0.00031 0.00000 0.00460 0.00474 1.09874 D48 -2.92085 -0.00046 0.00000 -0.00856 -0.00818 -2.92903 D49 0.03613 -0.00006 0.00000 -0.02447 -0.02429 0.01184 D50 -2.85144 -0.00005 0.00000 -0.02383 -0.02386 -2.87529 D51 2.90733 -0.00028 0.00000 -0.01010 -0.00984 2.89749 D52 0.01977 -0.00027 0.00000 -0.00946 -0.00942 0.01035 D53 -0.44010 -0.00026 0.00000 -0.02905 -0.02894 -0.46904 D54 -2.42991 -0.00107 0.00000 -0.03513 -0.03529 -2.46521 D55 1.78791 -0.00163 0.00000 -0.03634 -0.03645 1.75146 D56 -0.06623 -0.00079 0.00000 0.06366 0.06363 -0.00260 D57 -2.13840 -0.00052 0.00000 0.06884 0.06882 -2.06958 D58 2.11531 -0.00048 0.00000 0.06875 0.06869 2.18400 D59 -2.27842 -0.00008 0.00000 0.07354 0.07336 -2.20506 D60 1.93259 0.00018 0.00000 0.07872 0.07855 2.01114 D61 -0.09689 0.00023 0.00000 0.07862 0.07842 -0.01847 D62 1.97626 -0.00029 0.00000 0.07315 0.07317 2.04942 D63 -0.09592 -0.00002 0.00000 0.07832 0.07835 -0.01756 D64 -2.12539 0.00002 0.00000 0.07823 0.07823 -2.04717 D65 -1.60440 0.00022 0.00000 -0.04621 -0.04467 -1.64907 D66 1.88041 -0.00025 0.00000 -0.01068 -0.01092 1.86950 D67 -0.11688 -0.00044 0.00000 0.03227 0.03231 -0.08458 D68 -2.65887 -0.00027 0.00000 -0.05346 -0.05343 -2.71230 D69 -1.24593 0.00048 0.00000 -0.01389 -0.01408 -1.26001 D70 3.03996 0.00029 0.00000 0.02905 0.02914 3.06910 D71 0.49797 0.00046 0.00000 -0.05667 -0.05659 0.44137 D72 0.14186 0.00037 0.00000 -0.02268 -0.02263 0.11924 D73 -3.01360 -0.00029 0.00000 -0.01959 -0.01962 -3.03321 D74 -0.00906 0.00114 0.00000 -0.00048 -0.00033 -0.00940 D75 -1.83258 0.00094 0.00000 -0.00981 -0.00996 -1.84253 D76 1.71527 0.00132 0.00000 0.07191 0.07142 1.78669 D77 1.87050 0.00034 0.00000 -0.01898 -0.01871 1.85179 D78 0.04699 0.00014 0.00000 -0.02832 -0.02833 0.01866 D79 -2.68835 0.00052 0.00000 0.05341 0.05305 -2.63530 D80 -1.93542 0.00092 0.00000 0.07825 0.07915 -1.85627 D81 2.52425 0.00073 0.00000 0.06891 0.06953 2.59378 D82 -0.21109 0.00111 0.00000 0.15064 0.15091 -0.06018 D83 -1.22027 0.00123 0.00000 -0.00288 -0.00177 -1.22205 D84 2.64765 0.00067 0.00000 -0.10344 -0.10388 2.54377 D85 -1.83675 -0.00148 0.00000 -0.02758 -0.02759 -1.86434 D86 1.28594 -0.00123 0.00000 -0.03643 -0.03639 1.24955 D87 0.03680 0.00019 0.00000 0.01632 0.01615 0.05296 D88 -3.12370 0.00044 0.00000 0.00747 0.00735 -3.11635 D89 2.80253 -0.00003 0.00000 -0.05716 -0.05707 2.74546 D90 -0.35797 0.00021 0.00000 -0.06601 -0.06587 -0.42384 D91 -0.11256 -0.00032 0.00000 0.00481 0.00484 -0.10772 D92 3.04564 -0.00053 0.00000 0.01277 0.01285 3.05849 Item Value Threshold Converged? Maximum Force 0.009723 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.115587 0.001800 NO RMS Displacement 0.029577 0.001200 NO Predicted change in Energy=-1.037251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340097 -1.483830 0.133298 2 6 0 -1.174130 1.237966 0.022966 3 6 0 -2.156455 0.611776 -0.723847 4 6 0 -2.244123 -0.787526 -0.678724 5 1 0 -1.257010 -2.564273 0.046610 6 1 0 -0.998624 2.301715 -0.120057 7 1 0 -2.680712 1.157890 -1.504956 8 1 0 -2.826665 -1.317246 -1.429270 9 6 0 -0.810320 0.677161 1.383666 10 1 0 0.167435 1.038975 1.708686 11 1 0 -1.531329 1.107712 2.090767 12 6 0 -0.903274 -0.876997 1.445491 13 1 0 -1.653488 -1.166376 2.193149 14 1 0 0.033609 -1.326710 1.785589 15 6 0 1.676494 0.885584 -0.314803 16 6 0 0.549578 0.483201 -1.190549 17 6 0 0.499081 -0.930001 -1.171493 18 6 0 1.572371 -1.389981 -0.268590 19 8 0 2.194717 -0.262113 0.286481 20 1 0 0.287666 1.122242 -2.019432 21 1 0 0.143597 -1.573686 -1.961785 22 8 0 2.128953 1.975716 -0.086997 23 8 0 1.916845 -2.501786 0.032653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729083 0.000000 3 C 2.406804 1.383765 0.000000 4 C 1.400529 2.395803 1.402772 0.000000 5 H 1.087094 3.803216 3.389675 2.158085 0.000000 6 H 3.809350 1.087575 2.135657 3.377393 4.875693 7 H 3.385235 2.147265 1.087758 2.158220 4.276539 8 H 2.163158 3.371791 2.160539 1.087786 2.489400 9 C 2.552248 1.516036 2.501593 2.907671 3.534706 10 H 3.334523 2.163573 3.391192 3.853756 4.216033 11 H 3.253359 2.102465 2.925541 3.430755 4.211568 12 C 1.510268 2.563203 2.914264 2.513596 2.220111 13 H 2.107600 3.274194 3.453067 2.956354 2.592092 14 H 2.154489 3.338120 3.853749 3.398768 2.494255 15 C 3.861961 2.892113 3.864426 4.278197 4.542860 16 C 3.031939 2.239075 2.748992 3.111507 3.752521 17 C 2.322021 2.987717 3.103118 2.790750 2.690441 18 C 2.941563 3.812399 4.256576 3.885458 3.079563 19 O 3.743123 3.697136 4.551610 4.572852 4.155948 20 H 3.751729 2.514284 2.812978 3.443060 4.499438 21 H 2.568811 3.685244 3.405726 2.822321 2.641327 22 O 4.904212 3.386255 4.542096 5.206672 5.665165 23 O 3.413800 4.851800 5.182503 4.556138 3.174501 6 7 8 9 10 6 H 0.000000 7 H 2.460833 0.000000 8 H 4.260593 2.480591 0.000000 9 C 2.221670 3.474709 3.994486 0.000000 10 H 2.509683 4.295763 4.935907 1.092041 0.000000 11 H 2.568494 3.775291 4.466428 1.097825 1.742559 12 C 3.544608 4.000649 3.486760 1.558163 2.210574 13 H 4.219885 4.487024 3.810646 2.182848 2.900696 14 H 4.226401 4.936443 4.303089 2.211167 2.370715 15 C 3.033086 4.525026 5.135459 3.018689 2.528892 16 C 2.617227 3.314941 3.833747 2.917795 2.976656 17 C 3.713843 3.818583 3.358124 3.290341 3.504609 18 C 4.501189 5.109694 4.550164 3.560934 3.432680 19 O 4.115327 5.384744 5.410304 3.334112 2.797386 20 H 2.579403 3.012843 3.999807 3.603435 3.730985 21 H 4.440198 3.955619 3.028496 4.143466 4.505432 22 O 3.144695 5.080583 6.099463 3.533896 2.819488 23 O 5.621112 6.074126 5.103062 4.400951 4.290280 11 12 13 14 15 11 H 0.000000 12 C 2.179428 0.000000 13 H 2.279667 1.097977 0.000000 14 H 2.910082 1.093462 1.743017 0.000000 15 C 4.015749 3.586158 4.646412 3.464818 0.000000 16 C 3.935381 3.302972 4.361653 3.521278 1.482830 17 C 4.349389 2.969514 4.001280 3.019665 2.327353 18 C 4.630118 3.054512 4.064028 2.567381 2.278415 19 O 4.360653 3.364363 4.388822 2.837443 1.395459 20 H 4.494740 4.173845 5.172203 4.532118 2.211472 21 H 5.139888 3.631919 4.545205 3.757114 3.333217 22 O 4.346695 4.436316 5.420210 4.336250 1.202082 23 O 5.399464 3.548115 4.381591 2.828456 3.413615 16 17 18 19 20 16 C 0.000000 17 C 1.414232 0.000000 18 C 2.324849 1.476065 0.000000 19 O 2.333151 2.333869 1.402678 0.000000 20 H 1.078897 2.230560 3.320720 3.297047 0.000000 21 H 2.233922 1.079472 2.223073 3.313912 2.700390 22 O 2.437182 3.503685 3.416237 2.269734 2.802331 23 O 3.503682 2.435268 1.202297 2.271073 4.472008 21 22 23 21 H 0.000000 22 O 4.478250 0.000000 23 O 2.825520 4.484120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445665 -1.356299 0.107481 2 6 0 -1.367160 1.371598 0.089826 3 6 0 -2.307269 0.739163 -0.704546 4 6 0 -2.349650 -0.662966 -0.707125 5 1 0 -1.324413 -2.430024 -0.011623 6 1 0 -1.223194 2.444617 -0.013724 7 1 0 -2.827702 1.293696 -1.482273 8 1 0 -2.893447 -1.186009 -1.490700 9 6 0 -1.022462 0.777975 1.441551 10 1 0 -0.066554 1.160168 1.805860 11 1 0 -1.776521 1.161326 2.141306 12 6 0 -1.065445 -0.779569 1.450509 13 1 0 -1.825900 -1.117664 2.166716 14 1 0 -0.123850 -1.209851 1.802526 15 6 0 1.501794 1.122803 -0.177617 16 6 0 0.413343 0.713547 -1.097708 17 6 0 0.409275 -0.700402 -1.125718 18 6 0 1.472026 -1.155217 -0.207857 19 8 0 2.041107 -0.026895 0.400865 20 1 0 0.153239 1.370961 -1.912676 21 1 0 0.097200 -1.328640 -1.946198 22 8 0 1.911391 2.218808 0.098075 23 8 0 1.844804 -2.264710 0.067062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953938 0.8570915 0.6604432 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9849814421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000195 -0.002226 -0.005342 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678838120 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003200833 0.003058941 -0.007073847 2 6 0.008043173 0.004565492 0.003899153 3 6 -0.007260481 -0.006031451 -0.005190724 4 6 0.004432317 -0.002600471 0.003988500 5 1 -0.000906562 -0.000192239 0.000402376 6 1 0.000342496 0.000135953 0.001055432 7 1 -0.000201531 -0.000131933 -0.000047591 8 1 0.000055768 -0.000056053 0.000288988 9 6 -0.002062669 0.000780564 0.000741047 10 1 0.000896476 0.000114255 -0.000039676 11 1 0.000243058 -0.000073483 0.000353697 12 6 0.001229973 0.000530345 -0.000206501 13 1 -0.000149623 -0.000018471 -0.000090170 14 1 0.000449001 0.000109506 -0.000021272 15 6 0.000235086 -0.000510314 -0.002134975 16 6 -0.000633934 -0.010326067 0.001810865 17 6 -0.001144127 0.011899730 0.002808650 18 6 -0.000357372 -0.000700870 -0.000015701 19 8 -0.000416296 -0.000396497 0.000782025 20 1 -0.000362825 -0.000105775 -0.001405114 21 1 0.000723815 -0.000070161 -0.000301159 22 8 -0.000272981 0.000571879 0.000582660 23 8 0.000318072 -0.000552877 -0.000186664 ------------------------------------------------------------------- Cartesian Forces: Max 0.011899730 RMS 0.002976043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008636951 RMS 0.001228166 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03273 -0.00619 0.00246 0.00357 0.00458 Eigenvalues --- 0.00766 0.01125 0.01275 0.01497 0.01645 Eigenvalues --- 0.01725 0.02427 0.02629 0.02986 0.03076 Eigenvalues --- 0.03330 0.03544 0.03799 0.03960 0.04065 Eigenvalues --- 0.04174 0.04429 0.04775 0.04909 0.04939 Eigenvalues --- 0.05450 0.05873 0.06440 0.06803 0.07219 Eigenvalues --- 0.07970 0.09029 0.10244 0.10463 0.10927 Eigenvalues --- 0.13686 0.14574 0.14846 0.17749 0.18859 Eigenvalues --- 0.20689 0.21347 0.22168 0.23308 0.25505 Eigenvalues --- 0.26204 0.29078 0.29618 0.29998 0.31690 Eigenvalues --- 0.33387 0.33858 0.34074 0.34302 0.34333 Eigenvalues --- 0.34515 0.34801 0.35925 0.36196 0.37131 Eigenvalues --- 0.53740 0.93328 0.943951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D27 D4 1 0.57860 0.52891 -0.14974 0.13026 -0.12987 D28 D33 D32 A51 D68 1 0.12843 -0.12481 -0.11979 0.11917 -0.11273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05758 -0.07990 -0.00114 -0.03273 2 R2 0.00282 -0.00915 0.00164 -0.00619 3 R3 0.02433 -0.00581 -0.00031 0.00246 4 R4 -0.46991 0.57860 0.00042 0.00357 5 R5 0.06708 -0.04489 0.00078 0.00458 6 R6 0.00259 0.00064 0.00000 0.00766 7 R7 0.02383 -0.01969 0.00009 0.01125 8 R8 -0.46280 0.52891 -0.00011 0.01275 9 R9 -0.03791 0.05586 -0.00056 0.01497 10 R10 -0.00061 0.00020 0.00014 0.01645 11 R11 -0.00062 0.00140 -0.00026 0.01725 12 R12 0.00943 0.00687 -0.00051 0.02427 13 R13 -0.00211 0.00110 -0.00006 0.02629 14 R14 0.00072 0.00531 -0.00034 0.02986 15 R15 0.06184 -0.00379 0.00077 0.03076 16 R16 -0.00194 0.00225 0.00003 0.03330 17 R17 0.00105 -0.00322 0.00050 0.03544 18 R18 0.01812 -0.00649 -0.00002 0.03799 19 R19 0.00008 -0.00686 -0.00037 0.03960 20 R20 -0.00213 0.00028 0.00005 0.04065 21 R21 0.06582 -0.07386 -0.00053 0.04174 22 R22 0.01322 -0.00592 0.00051 0.04429 23 R23 0.02189 -0.00434 -0.00011 0.04775 24 R24 0.00750 -0.00306 -0.00051 0.04909 25 R25 -0.00277 0.00665 0.00031 0.04939 26 R26 -0.00223 0.00035 -0.00036 0.05450 27 A1 -0.01911 0.02026 0.00009 0.05873 28 A2 -0.02490 0.02240 0.00050 0.06440 29 A3 0.02951 -0.04532 -0.00003 0.06803 30 A4 -0.01871 0.02101 0.00019 0.07219 31 A5 0.05680 -0.08257 0.00001 0.07970 32 A6 0.06777 -0.02818 -0.00023 0.09029 33 A7 -0.01856 0.00709 0.00062 0.10244 34 A8 -0.02923 0.03282 -0.00038 0.10463 35 A9 0.02870 -0.06329 0.00057 0.10927 36 A10 -0.01538 0.01477 -0.00070 0.13686 37 A11 0.04814 -0.01366 0.00023 0.14574 38 A12 0.05988 -0.04071 0.00078 0.14846 39 A13 -0.02042 0.01901 -0.00179 0.17749 40 A14 0.00936 -0.00051 0.00326 0.18859 41 A15 0.02536 -0.01750 0.00109 0.20689 42 A16 -0.02041 0.02073 0.00126 0.21347 43 A17 0.01130 -0.00902 0.00008 0.22168 44 A18 0.02424 -0.01756 0.00076 0.23308 45 A19 -0.00004 -0.01153 -0.00527 0.25505 46 A20 0.00399 -0.00262 0.00290 0.26204 47 A21 -0.01280 0.01088 0.00088 0.29078 48 A22 0.00924 -0.00105 -0.00039 0.29618 49 A23 -0.00788 0.01044 -0.00050 0.29998 50 A24 0.01015 -0.00775 -0.00148 0.31690 51 A25 -0.05536 0.06615 -0.00144 0.33387 52 A26 -0.02218 0.02426 0.00334 0.33858 53 A27 0.01122 -0.01478 0.00273 0.34074 54 A28 -0.00090 0.00056 -0.00271 0.34302 55 A29 0.00583 -0.01512 0.00062 0.34333 56 A30 0.00430 0.00395 -0.00997 0.34515 57 A31 0.00407 -0.00204 0.00471 0.34801 58 A32 0.00685 -0.01260 -0.00085 0.35925 59 A33 -0.00546 0.00723 0.00202 0.36196 60 A34 -0.00135 0.00575 -0.00475 0.37131 61 A35 0.03022 -0.03776 -0.00321 0.53740 62 A36 0.01364 0.01602 0.00005 0.93328 63 A37 0.09956 -0.10425 0.00060 0.94395 64 A38 -0.00999 0.02600 0.000001000.00000 65 A39 -0.01597 -0.01575 0.000001000.00000 66 A40 -0.05722 0.06089 0.000001000.00000 67 A41 0.01791 -0.05366 0.000001000.00000 68 A42 0.04184 -0.00437 0.000001000.00000 69 A43 0.10269 -0.03326 0.000001000.00000 70 A44 -0.01280 -0.00145 0.000001000.00000 71 A45 -0.05741 0.03795 0.000001000.00000 72 A46 -0.01143 0.00943 0.000001000.00000 73 A47 0.00720 -0.00071 0.000001000.00000 74 A48 -0.00764 0.00611 0.000001000.00000 75 A49 0.00055 -0.00535 0.000001000.00000 76 A50 0.01207 -0.00740 0.000001000.00000 77 A51 -0.10169 0.11917 0.000001000.00000 78 D1 -0.05369 0.07316 0.000001000.00000 79 D2 0.01583 0.04512 0.000001000.00000 80 D3 0.11825 -0.10183 0.000001000.00000 81 D4 0.18777 -0.12987 0.000001000.00000 82 D5 0.02675 -0.04657 0.000001000.00000 83 D6 0.09627 -0.07461 0.000001000.00000 84 D7 -0.12395 0.09590 0.000001000.00000 85 D8 -0.12246 0.08186 0.000001000.00000 86 D9 -0.11196 0.07163 0.000001000.00000 87 D10 0.04248 -0.07326 0.000001000.00000 88 D11 0.04397 -0.08730 0.000001000.00000 89 D12 0.05447 -0.09754 0.000001000.00000 90 D13 -0.05512 0.03155 0.000001000.00000 91 D14 -0.05363 0.01751 0.000001000.00000 92 D15 -0.04313 0.00728 0.000001000.00000 93 D16 0.00207 0.02049 0.000001000.00000 94 D17 0.00859 0.00235 0.000001000.00000 95 D18 0.02090 0.00515 0.000001000.00000 96 D19 -0.00277 0.01938 0.000001000.00000 97 D20 0.00374 0.00124 0.000001000.00000 98 D21 0.01606 0.00404 0.000001000.00000 99 D22 0.00892 0.01292 0.000001000.00000 100 D23 0.01543 -0.00522 0.000001000.00000 101 D24 0.02775 -0.00242 0.000001000.00000 102 D25 0.03519 0.00079 0.000001000.00000 103 D26 -0.03069 -0.00103 0.000001000.00000 104 D27 -0.11392 0.13026 0.000001000.00000 105 D28 -0.17979 0.12843 0.000001000.00000 106 D29 -0.03375 0.05256 0.000001000.00000 107 D30 -0.09963 0.05074 0.000001000.00000 108 D31 0.07644 -0.11151 0.000001000.00000 109 D32 0.08948 -0.11979 0.000001000.00000 110 D33 0.09724 -0.12481 0.000001000.00000 111 D34 -0.06913 0.01203 0.000001000.00000 112 D35 -0.05609 0.00375 0.000001000.00000 113 D36 -0.04833 -0.00128 0.000001000.00000 114 D37 0.01477 -0.02166 0.000001000.00000 115 D38 0.02781 -0.02993 0.000001000.00000 116 D39 0.03558 -0.03496 0.000001000.00000 117 D40 -0.01536 -0.00852 0.000001000.00000 118 D41 -0.00965 0.00950 0.000001000.00000 119 D42 -0.02483 0.03547 0.000001000.00000 120 D43 -0.01204 0.00063 0.000001000.00000 121 D44 -0.00632 0.01866 0.000001000.00000 122 D45 -0.02151 0.04462 0.000001000.00000 123 D46 -0.02439 -0.00079 0.000001000.00000 124 D47 -0.01867 0.01723 0.000001000.00000 125 D48 -0.03386 0.04320 0.000001000.00000 126 D49 0.00598 -0.01904 0.000001000.00000 127 D50 -0.06132 0.00762 0.000001000.00000 128 D51 0.06910 -0.01471 0.000001000.00000 129 D52 0.00180 0.01195 0.000001000.00000 130 D53 0.04465 -0.03499 0.000001000.00000 131 D54 0.03493 -0.02583 0.000001000.00000 132 D55 0.02133 -0.02142 0.000001000.00000 133 D56 0.01629 0.01093 0.000001000.00000 134 D57 0.01224 0.02429 0.000001000.00000 135 D58 0.00110 0.03384 0.000001000.00000 136 D59 0.03311 0.00921 0.000001000.00000 137 D60 0.02907 0.02257 0.000001000.00000 138 D61 0.01793 0.03212 0.000001000.00000 139 D62 0.02012 0.00921 0.000001000.00000 140 D63 0.01607 0.02256 0.000001000.00000 141 D64 0.00494 0.03211 0.000001000.00000 142 D65 0.06938 -0.07318 0.000001000.00000 143 D66 0.04564 0.03423 0.000001000.00000 144 D67 0.02185 0.02367 0.000001000.00000 145 D68 0.17493 -0.11273 0.000001000.00000 146 D69 0.04202 -0.00279 0.000001000.00000 147 D70 0.01823 -0.01334 0.000001000.00000 148 D71 0.17130 -0.14974 0.000001000.00000 149 D72 -0.02579 -0.03194 0.000001000.00000 150 D73 -0.02258 0.00135 0.000001000.00000 151 D74 0.00503 -0.00995 0.000001000.00000 152 D75 -0.04374 0.01663 0.000001000.00000 153 D76 0.12995 -0.08117 0.000001000.00000 154 D77 0.04049 -0.03495 0.000001000.00000 155 D78 -0.00829 -0.00837 0.000001000.00000 156 D79 0.16540 -0.10618 0.000001000.00000 157 D80 -0.11067 0.08473 0.000001000.00000 158 D81 -0.15944 0.11131 0.000001000.00000 159 D82 0.01425 0.01351 0.000001000.00000 160 D83 -0.03674 0.04563 0.000001000.00000 161 D84 0.13038 -0.10177 0.000001000.00000 162 D85 -0.03989 0.05069 0.000001000.00000 163 D86 -0.03518 0.05248 0.000001000.00000 164 D87 -0.00800 -0.00952 0.000001000.00000 165 D88 -0.00329 -0.00773 0.000001000.00000 166 D89 -0.18327 0.09036 0.000001000.00000 167 D90 -0.17856 0.09215 0.000001000.00000 168 D91 0.02094 0.02537 0.000001000.00000 169 D92 0.01693 0.02357 0.000001000.00000 RFO step: Lambda0=3.994868832D-05 Lambda=-6.66013990D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.05565713 RMS(Int)= 0.00193036 Iteration 2 RMS(Cart)= 0.00241862 RMS(Int)= 0.00057196 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00057195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64662 -0.00628 0.00000 -0.04562 -0.04541 2.60120 R2 2.05431 0.00009 0.00000 -0.00008 -0.00008 2.05423 R3 2.85399 0.00148 0.00000 0.00376 0.00402 2.85801 R4 4.38798 -0.00109 0.00000 -0.03841 -0.03829 4.34969 R5 2.61494 0.00864 0.00000 0.04809 0.04848 2.66341 R6 2.05522 0.00005 0.00000 0.00019 0.00019 2.05541 R7 2.86489 -0.00089 0.00000 0.00563 0.00600 2.87090 R8 4.23124 -0.00071 0.00000 0.13962 0.13986 4.37110 R9 2.65085 -0.00195 0.00000 -0.00340 -0.00277 2.64809 R10 2.05556 0.00006 0.00000 -0.00103 -0.00103 2.05453 R11 2.05562 -0.00020 0.00000 -0.00025 -0.00025 2.05537 R12 2.06366 0.00034 0.00000 0.00351 0.00341 2.06707 R13 2.07459 0.00004 0.00000 -0.00024 -0.00024 2.07435 R14 2.94450 -0.00024 0.00000 -0.00279 -0.00303 2.94147 R15 7.05054 0.00016 0.00000 0.15688 0.15600 7.20654 R16 2.07488 0.00005 0.00000 0.00076 0.00076 2.07564 R17 2.06634 0.00033 0.00000 0.00029 0.00029 2.06663 R18 2.80214 -0.00045 0.00000 -0.00955 -0.00925 2.79289 R19 2.63704 -0.00014 0.00000 0.00803 0.00846 2.64549 R20 2.27161 0.00053 0.00000 0.00125 0.00125 2.27286 R21 2.67251 -0.00840 0.00000 -0.05398 -0.05464 2.61788 R22 2.03882 0.00116 0.00000 0.01354 0.01434 2.05316 R23 2.78936 0.00033 0.00000 0.00904 0.00856 2.79792 R24 2.03991 0.00003 0.00000 -0.00027 -0.00027 2.03964 R25 2.65068 -0.00086 0.00000 -0.00979 -0.00976 2.64092 R26 2.27201 0.00056 0.00000 0.00090 0.00090 2.27291 A1 2.09120 -0.00123 0.00000 -0.03707 -0.03703 2.05417 A2 2.08367 0.00117 0.00000 0.00767 0.00652 2.09020 A3 1.63773 0.00107 0.00000 0.02647 0.02533 1.66306 A4 2.03367 -0.00006 0.00000 0.00445 0.00348 2.03715 A5 1.70289 0.00087 0.00000 0.00689 0.00728 1.71016 A6 1.73483 -0.00172 0.00000 0.02670 0.02738 1.76221 A7 2.07853 0.00083 0.00000 0.01946 0.02015 2.09868 A8 2.07986 -0.00042 0.00000 0.00860 0.00762 2.08748 A9 1.67243 -0.00054 0.00000 -0.04282 -0.04292 1.62950 A10 2.02764 -0.00037 0.00000 -0.02294 -0.02275 2.00489 A11 1.70540 0.00071 0.00000 0.04570 0.04594 1.75135 A12 1.74874 -0.00021 0.00000 -0.01209 -0.01186 1.73688 A13 2.06964 -0.00167 0.00000 -0.01844 -0.01835 2.05130 A14 2.09728 0.00107 0.00000 0.00402 0.00378 2.10107 A15 2.08724 0.00048 0.00000 0.00760 0.00732 2.09456 A16 2.06491 0.00135 0.00000 0.01095 0.01098 2.07589 A17 2.09858 -0.00082 0.00000 -0.00987 -0.00991 2.08867 A18 2.09098 -0.00056 0.00000 -0.00292 -0.00292 2.08806 A19 1.93845 0.00003 0.00000 -0.01382 -0.01299 1.92546 A20 1.84982 0.00061 0.00000 0.01661 0.01668 1.86650 A21 1.97171 -0.00110 0.00000 -0.00438 -0.00510 1.96661 A22 1.84044 -0.00019 0.00000 -0.01049 -0.01063 1.82982 A23 1.95204 0.00029 0.00000 0.00225 0.00166 1.95370 A24 1.90333 0.00047 0.00000 0.01091 0.01131 1.91464 A25 1.30658 -0.00020 0.00000 0.03076 0.03062 1.33720 A26 1.96444 0.00050 0.00000 -0.00319 -0.00314 1.96129 A27 1.86305 -0.00048 0.00000 -0.02395 -0.02425 1.83880 A28 1.93136 0.00017 0.00000 0.01937 0.01969 1.95105 A29 1.90780 0.00012 0.00000 0.00536 0.00552 1.91332 A30 1.95136 -0.00052 0.00000 -0.00646 -0.00685 1.94451 A31 1.83925 0.00019 0.00000 0.00861 0.00876 1.84801 A32 1.88970 0.00002 0.00000 -0.00792 -0.00879 1.88091 A33 2.27060 -0.00008 0.00000 0.00943 0.00944 2.28003 A34 2.12283 0.00006 0.00000 -0.00197 -0.00196 2.12087 A35 1.74518 -0.00103 0.00000 -0.06181 -0.06043 1.68475 A36 1.87764 0.00059 0.00000 0.01495 0.01366 1.89130 A37 1.60064 0.00029 0.00000 0.07956 0.08039 1.68102 A38 1.86538 0.00081 0.00000 0.01715 0.01660 1.88198 A39 2.06860 0.00014 0.00000 -0.01738 -0.01613 2.05246 A40 2.20627 -0.00095 0.00000 -0.02610 -0.02797 2.17830 A41 1.84854 0.00118 0.00000 -0.01191 -0.01308 1.83547 A42 1.72934 -0.00052 0.00000 0.06705 0.06784 1.79718 A43 1.57912 -0.00058 0.00000 -0.00497 -0.00496 1.57416 A44 1.86887 0.00107 0.00000 -0.00491 -0.00552 1.86335 A45 2.21149 -0.00037 0.00000 -0.01469 -0.01483 2.19667 A46 2.09608 -0.00078 0.00000 -0.00156 -0.00192 2.09417 A47 1.89031 -0.00029 0.00000 0.00058 -0.00153 1.88878 A48 2.27807 0.00003 0.00000 -0.00665 -0.00617 2.27190 A49 2.11448 0.00027 0.00000 0.00728 0.00777 2.12225 A50 1.90291 -0.00168 0.00000 -0.01406 -0.01521 1.88770 A51 0.68712 -0.00049 0.00000 -0.06796 -0.06771 0.61942 D1 -2.93932 -0.00021 0.00000 -0.06043 -0.05983 -2.99914 D2 -0.05333 -0.00040 0.00000 -0.06881 -0.06819 -0.12151 D3 0.62155 0.00008 0.00000 0.00509 0.00502 0.62656 D4 -2.77565 -0.00011 0.00000 -0.00329 -0.00334 -2.77899 D5 -1.17679 0.00122 0.00000 -0.04325 -0.04394 -1.22073 D6 1.70920 0.00103 0.00000 -0.05162 -0.05230 1.65690 D7 -0.59013 -0.00060 0.00000 -0.05505 -0.05552 -0.64565 D8 1.50294 -0.00047 0.00000 -0.06594 -0.06606 1.43688 D9 -2.78758 -0.00042 0.00000 -0.05926 -0.05954 -2.84712 D10 2.95725 -0.00002 0.00000 0.01819 0.01823 2.97548 D11 -1.23287 0.00011 0.00000 0.00730 0.00769 -1.22518 D12 0.75980 0.00015 0.00000 0.01399 0.01421 0.77401 D13 1.15253 -0.00006 0.00000 -0.00580 -0.00669 1.14584 D14 -3.03759 0.00007 0.00000 -0.01670 -0.01724 -3.05482 D15 -1.04493 0.00011 0.00000 -0.01001 -0.01071 -1.05564 D16 1.02277 0.00060 0.00000 -0.04436 -0.04444 0.97833 D17 2.95632 0.00189 0.00000 -0.02846 -0.02920 2.92711 D18 -1.22184 0.00093 0.00000 -0.02401 -0.02398 -1.24582 D19 3.13065 -0.00031 0.00000 -0.07597 -0.07596 3.05469 D20 -1.21899 0.00098 0.00000 -0.06007 -0.06072 -1.27971 D21 0.88604 0.00003 0.00000 -0.05562 -0.05549 0.83054 D22 -1.08272 -0.00055 0.00000 -0.06309 -0.06327 -1.14598 D23 0.85083 0.00074 0.00000 -0.04719 -0.04803 0.80280 D24 2.95586 -0.00022 0.00000 -0.04274 -0.04281 2.91305 D25 2.98020 -0.00039 0.00000 -0.00133 -0.00140 2.97880 D26 0.09607 0.00007 0.00000 0.02727 0.02712 0.12319 D27 -0.63783 -0.00039 0.00000 0.00424 0.00433 -0.63350 D28 2.76122 0.00006 0.00000 0.03284 0.03285 2.79407 D29 1.19669 -0.00108 0.00000 -0.03368 -0.03362 1.16307 D30 -1.68744 -0.00062 0.00000 -0.00507 -0.00510 -1.69254 D31 2.81200 -0.00065 0.00000 -0.06559 -0.06579 2.74621 D32 -1.48089 -0.00053 0.00000 -0.07551 -0.07558 -1.55647 D33 0.60229 -0.00018 0.00000 -0.05388 -0.05367 0.54862 D34 -0.79251 -0.00033 0.00000 -0.04917 -0.04940 -0.84191 D35 1.19779 -0.00021 0.00000 -0.05909 -0.05920 1.13859 D36 -3.00221 0.00013 0.00000 -0.03746 -0.03728 -3.03950 D37 1.02100 0.00026 0.00000 -0.01005 -0.00999 1.01101 D38 3.01129 0.00038 0.00000 -0.01997 -0.01978 2.99151 D39 -1.18871 0.00072 0.00000 0.00166 0.00213 -1.18657 D40 -2.95885 0.00029 0.00000 -0.05687 -0.05723 -3.01607 D41 -1.01433 0.00094 0.00000 -0.05872 -0.05977 -1.07410 D42 1.24109 0.00022 0.00000 -0.04825 -0.04747 1.19361 D43 1.22185 -0.00059 0.00000 -0.07664 -0.07665 1.14520 D44 -3.11682 0.00007 0.00000 -0.07848 -0.07920 3.08717 D45 -0.86140 -0.00066 0.00000 -0.06802 -0.06690 -0.92830 D46 -0.84577 -0.00035 0.00000 -0.06229 -0.06245 -0.90822 D47 1.09874 0.00031 0.00000 -0.06414 -0.06499 1.03375 D48 -2.92903 -0.00042 0.00000 -0.05367 -0.05269 -2.98172 D49 0.01184 0.00000 0.00000 0.02025 0.02017 0.03201 D50 -2.87529 0.00023 0.00000 0.02965 0.02958 -2.84571 D51 2.89749 -0.00036 0.00000 -0.00869 -0.00875 2.88873 D52 0.01035 -0.00013 0.00000 0.00070 0.00066 0.01101 D53 -0.46904 -0.00020 0.00000 -0.03520 -0.03516 -0.50420 D54 -2.46521 -0.00083 0.00000 -0.04234 -0.04280 -2.50801 D55 1.75146 -0.00142 0.00000 -0.05028 -0.05082 1.70064 D56 -0.00260 -0.00066 0.00000 0.06741 0.06714 0.06454 D57 -2.06958 -0.00046 0.00000 0.09578 0.09566 -1.97392 D58 2.18400 -0.00046 0.00000 0.08569 0.08555 2.26955 D59 -2.20506 -0.00005 0.00000 0.08781 0.08733 -2.11773 D60 2.01114 0.00016 0.00000 0.11618 0.11586 2.12700 D61 -0.01847 0.00016 0.00000 0.10609 0.10574 0.08728 D62 2.04942 -0.00027 0.00000 0.09262 0.09239 2.14182 D63 -0.01756 -0.00006 0.00000 0.12099 0.12092 0.10336 D64 -2.04717 -0.00006 0.00000 0.11090 0.11081 -1.93636 D65 -1.64907 0.00013 0.00000 -0.02024 -0.01917 -1.66824 D66 1.86950 0.00004 0.00000 -0.00516 -0.00638 1.86311 D67 -0.08458 -0.00045 0.00000 -0.00220 -0.00202 -0.08659 D68 -2.71230 -0.00017 0.00000 0.04790 0.04886 -2.66345 D69 -1.26001 0.00062 0.00000 0.03968 0.03851 -1.22151 D70 3.06910 0.00013 0.00000 0.04263 0.04287 3.11197 D71 0.44137 0.00041 0.00000 0.09274 0.09375 0.53512 D72 0.11924 0.00050 0.00000 0.06071 0.06046 0.17970 D73 -3.03321 -0.00002 0.00000 0.02053 0.02061 -3.01261 D74 -0.00940 0.00094 0.00000 0.06963 0.06928 0.05988 D75 -1.84253 0.00065 0.00000 0.00162 0.00113 -1.84140 D76 1.78669 0.00097 0.00000 0.04633 0.04555 1.83224 D77 1.85179 0.00037 0.00000 0.01336 0.01365 1.86544 D78 0.01866 0.00008 0.00000 -0.05465 -0.05450 -0.03585 D79 -2.63530 0.00040 0.00000 -0.00995 -0.01008 -2.64538 D80 -1.85627 0.00055 0.00000 -0.03686 -0.03574 -1.89201 D81 2.59378 0.00026 0.00000 -0.10487 -0.10390 2.48989 D82 -0.06018 0.00058 0.00000 -0.06017 -0.05947 -0.11965 D83 -1.22205 0.00108 0.00000 0.01955 0.02032 -1.20173 D84 2.54377 0.00075 0.00000 0.06587 0.06549 2.60926 D85 -1.86434 -0.00105 0.00000 0.08272 0.08353 -1.78080 D86 1.24955 -0.00084 0.00000 0.13475 0.13536 1.38491 D87 0.05296 0.00032 0.00000 0.09421 0.09432 0.14728 D88 -3.11635 0.00054 0.00000 0.14625 0.14615 -2.97020 D89 2.74546 0.00011 0.00000 0.04874 0.04880 2.79426 D90 -0.42384 0.00033 0.00000 0.10078 0.10063 -0.32322 D91 -0.10772 -0.00045 0.00000 -0.09570 -0.09504 -0.20275 D92 3.05849 -0.00064 0.00000 -0.14167 -0.14128 2.91720 Item Value Threshold Converged? Maximum Force 0.008637 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.308574 0.001800 NO RMS Displacement 0.056156 0.001200 NO Predicted change in Energy=-2.862852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348523 -1.453745 0.116803 2 6 0 -1.182566 1.260240 0.067288 3 6 0 -2.176986 0.633130 -0.710093 4 6 0 -2.231684 -0.766886 -0.685068 5 1 0 -1.315383 -2.536020 0.020540 6 1 0 -1.000198 2.327740 -0.033841 7 1 0 -2.689480 1.183377 -1.495338 8 1 0 -2.780010 -1.297659 -1.460061 9 6 0 -0.801308 0.671735 1.414994 10 1 0 0.203666 0.995848 1.700433 11 1 0 -1.465752 1.125488 2.161698 12 6 0 -0.946298 -0.877515 1.456024 13 1 0 -1.754602 -1.154231 2.146322 14 1 0 -0.042535 -1.352860 1.847500 15 6 0 1.645810 0.890994 -0.352266 16 6 0 0.545911 0.419815 -1.219737 17 6 0 0.511370 -0.963184 -1.147408 18 6 0 1.629102 -1.372774 -0.267023 19 8 0 2.173888 -0.222972 0.311083 20 1 0 0.324150 0.999959 -2.111197 21 1 0 0.164034 -1.628415 -1.923153 22 8 0 2.051377 2.002385 -0.135647 23 8 0 2.080136 -2.465040 -0.043002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719506 0.000000 3 C 2.392730 1.409418 0.000000 4 C 1.376498 2.403316 1.401308 0.000000 5 H 1.087053 3.798870 3.364476 2.113605 0.000000 6 H 3.800481 1.087677 2.171140 3.393724 4.874265 7 H 3.369210 2.172211 1.087212 2.160935 4.244990 8 H 2.135419 3.380454 2.157322 1.087656 2.422984 9 C 2.549982 1.519212 2.531793 2.919908 3.535317 10 H 3.304191 2.158403 3.407301 3.837808 4.195669 11 H 3.293598 2.117760 2.999242 3.503114 4.244268 12 C 1.512395 2.560158 2.913539 2.499746 2.224292 13 H 2.091305 3.237171 3.395906 2.897312 2.573169 14 H 2.170506 3.361118 3.878314 3.398476 2.521466 15 C 3.831953 2.883068 3.848156 4.230164 4.544455 16 C 2.980847 2.313088 2.778382 3.067435 3.706705 17 C 2.301757 3.047707 3.157012 2.788662 2.678608 18 C 3.003353 3.866523 4.325074 3.930334 3.178965 19 O 3.736299 3.677654 4.550364 4.549420 4.196381 20 H 3.712477 2.661529 2.890214 3.418752 4.442467 21 H 2.545538 3.757595 3.473684 2.830999 2.605833 22 O 4.854677 3.324206 4.481507 5.129848 5.653016 23 O 3.578261 4.953291 5.307236 4.678436 3.396854 6 7 8 9 10 6 H 0.000000 7 H 2.509824 0.000000 8 H 4.283148 2.482938 0.000000 9 C 2.209306 3.506708 4.007457 0.000000 10 H 2.496183 4.314906 4.914389 1.093845 0.000000 11 H 2.546083 3.856783 4.551489 1.097700 1.736816 12 C 3.535006 3.999562 3.470241 1.556561 2.211706 13 H 4.176884 4.427200 3.752070 2.185809 2.942188 14 H 4.243039 4.961187 4.293806 2.204945 2.366151 15 C 3.027705 4.492977 5.060168 3.026494 2.510846 16 C 2.727083 3.335676 3.750896 2.969893 2.996053 17 C 3.788807 3.869654 3.323072 3.310889 3.470257 18 C 4.545481 5.166509 4.568287 3.593896 3.393099 19 O 4.086555 5.375251 5.369637 3.297106 2.701405 20 H 2.798627 3.081378 3.916483 3.715966 3.813535 21 H 4.536090 4.028864 2.998542 4.167230 4.474227 22 O 3.070559 4.999526 5.998889 3.508978 2.792551 23 O 5.697305 6.178144 5.195368 4.501980 4.305630 11 12 13 14 15 11 H 0.000000 12 C 2.186283 0.000000 13 H 2.297997 1.098380 0.000000 14 H 2.875148 1.093615 1.749262 0.000000 15 C 4.007097 3.621680 4.689210 3.567123 0.000000 16 C 3.997357 3.327078 4.370392 3.591182 1.477936 17 C 4.384262 2.984961 4.002472 3.070527 2.314559 18 C 4.660271 3.137970 4.161904 2.695547 2.265434 19 O 4.300012 3.387459 4.434904 2.923997 1.399935 20 H 4.634343 4.226584 5.204633 4.619686 2.202838 21 H 5.189046 3.635317 4.524007 3.786348 3.318248 22 O 4.291496 4.451213 5.445832 4.424366 1.202746 23 O 5.506897 3.731838 4.606145 3.052323 3.398124 16 17 18 19 20 16 C 0.000000 17 C 1.385320 0.000000 18 C 2.300944 1.480596 0.000000 19 O 2.325273 2.332183 1.397513 0.000000 20 H 1.086483 2.194964 3.276238 3.283981 0.000000 21 H 2.199062 1.079331 2.225880 3.317619 2.639952 22 O 2.438485 3.491401 3.404009 2.273058 2.809087 23 O 3.472886 2.436454 1.202772 2.271791 4.400810 21 22 23 21 H 0.000000 22 O 4.465418 0.000000 23 O 2.811824 4.468478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398212 -1.397473 0.093033 2 6 0 -1.444066 1.321645 0.091120 3 6 0 -2.350259 0.633315 -0.740432 4 6 0 -2.295796 -0.766933 -0.738536 5 1 0 -1.275812 -2.471943 -0.017495 6 1 0 -1.341832 2.401772 0.014210 7 1 0 -2.868703 1.156237 -1.540306 8 1 0 -2.765405 -1.324545 -1.545710 9 6 0 -1.078527 0.740097 1.446180 10 1 0 -0.115952 1.136206 1.782399 11 1 0 -1.809390 1.127026 2.168033 12 6 0 -1.102972 -0.816230 1.457705 13 1 0 -1.917152 -1.167601 2.105846 14 1 0 -0.183100 -1.226834 1.883419 15 6 0 1.420540 1.181463 -0.202919 16 6 0 0.401082 0.641997 -1.127028 17 6 0 0.472161 -0.740583 -1.076704 18 6 0 1.578037 -1.077912 -0.151819 19 8 0 2.004284 0.100066 0.467635 20 1 0 0.174589 1.219296 -2.019144 21 1 0 0.213321 -1.416560 -1.877337 22 8 0 1.727364 2.316916 0.048486 23 8 0 2.103042 -2.135653 0.076688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975152 0.8426885 0.6564082 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3135669013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 0.008467 0.006712 -0.028508 Ang= 3.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676490414 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003906296 -0.011862071 0.005526189 2 6 -0.011464163 -0.005045799 -0.004990462 3 6 0.013556607 0.007722617 0.007549254 4 6 -0.006926728 0.004554680 -0.007417666 5 1 0.002201937 -0.000853725 0.001771681 6 1 0.000167439 -0.000415882 -0.002697210 7 1 -0.000233909 0.000658643 0.000614794 8 1 -0.001223729 0.000361412 0.000223891 9 6 0.000906038 0.000442746 -0.003008055 10 1 0.000164032 -0.000584829 -0.000134826 11 1 -0.000989595 -0.000159848 -0.000712045 12 6 -0.000011645 0.000873192 -0.000610253 13 1 0.000939876 0.000709819 0.001149982 14 1 0.000275095 -0.000708535 -0.001076261 15 6 -0.000775450 0.001608626 0.005064428 16 6 0.004774619 0.014601906 -0.007748183 17 6 -0.001514307 -0.005980765 0.002571184 18 6 -0.001391683 -0.005820633 0.000600287 19 8 0.002117725 0.000913363 -0.001761605 20 1 -0.004847027 0.000434569 0.005118017 21 1 0.001584913 -0.001084218 -0.000305977 22 8 0.000615843 -0.001255958 -0.001396081 23 8 -0.001832183 0.000890690 0.001668917 ------------------------------------------------------------------- Cartesian Forces: Max 0.014601906 RMS 0.004352901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012820416 RMS 0.001931406 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03252 -0.00113 0.00144 0.00443 0.00746 Eigenvalues --- 0.00901 0.01152 0.01297 0.01581 0.01669 Eigenvalues --- 0.01747 0.02468 0.02622 0.03015 0.03095 Eigenvalues --- 0.03367 0.03701 0.03812 0.04005 0.04091 Eigenvalues --- 0.04214 0.04448 0.04776 0.04927 0.05015 Eigenvalues --- 0.05668 0.05891 0.06477 0.06811 0.07240 Eigenvalues --- 0.07985 0.09039 0.10211 0.10391 0.10947 Eigenvalues --- 0.13741 0.14584 0.14837 0.17752 0.18906 Eigenvalues --- 0.20712 0.21289 0.22123 0.23310 0.25607 Eigenvalues --- 0.26244 0.29070 0.29608 0.29969 0.31730 Eigenvalues --- 0.33402 0.33890 0.34091 0.34319 0.34334 Eigenvalues --- 0.34743 0.35748 0.35950 0.36295 0.37702 Eigenvalues --- 0.53927 0.93322 0.944061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D4 D27 1 0.58967 0.51488 -0.15216 -0.13159 0.13012 D28 A51 D33 D68 D32 1 0.12891 0.12139 -0.11983 -0.11410 -0.11302 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06984 -0.08099 -0.00085 -0.03252 2 R2 0.00280 -0.00918 -0.00057 -0.00113 3 R3 0.02217 -0.00508 -0.00040 0.00144 4 R4 -0.45499 0.58967 0.00062 0.00443 5 R5 0.05150 -0.04266 0.00094 0.00746 6 R6 0.00251 0.00068 -0.00340 0.00901 7 R7 0.02326 -0.02138 -0.00152 0.01152 8 R8 -0.49343 0.51488 -0.00113 0.01297 9 R9 -0.03773 0.05629 0.00195 0.01581 10 R10 -0.00034 0.00021 0.00106 0.01669 11 R11 -0.00055 0.00143 -0.00173 0.01747 12 R12 0.00606 0.00881 0.00167 0.02468 13 R13 -0.00203 0.00106 -0.00032 0.02622 14 R14 0.00095 0.00537 0.00013 0.03015 15 R15 0.02360 -0.00602 -0.00055 0.03095 16 R16 -0.00210 0.00230 -0.00086 0.03367 17 R17 0.00095 -0.00322 -0.00291 0.03701 18 R18 0.01978 -0.00545 0.00124 0.03812 19 R19 -0.00342 -0.00603 -0.00206 0.04005 20 R20 -0.00241 0.00029 -0.00188 0.04091 21 R21 0.08108 -0.07437 -0.00152 0.04214 22 R22 0.00921 -0.00724 0.00124 0.04448 23 R23 0.02049 -0.00641 -0.00057 0.04776 24 R24 0.00746 -0.00308 -0.00074 0.04927 25 R25 -0.00086 0.00907 0.00272 0.05015 26 R26 -0.00242 0.00044 -0.00575 0.05668 27 A1 -0.01355 0.02500 0.00082 0.05891 28 A2 -0.02935 0.02690 0.00129 0.06477 29 A3 0.02244 -0.04775 -0.00030 0.06811 30 A4 -0.02274 0.02559 0.00144 0.07240 31 A5 0.05432 -0.08373 0.00053 0.07985 32 A6 0.06232 -0.03299 0.00005 0.09039 33 A7 -0.02259 0.00582 -0.00132 0.10211 34 A8 -0.02901 0.03033 0.00054 0.10391 35 A9 0.03675 -0.05727 0.00214 0.10947 36 A10 -0.01042 0.01535 -0.00183 0.13741 37 A11 0.03578 -0.01494 -0.00028 0.14584 38 A12 0.06450 -0.04090 0.00074 0.14837 39 A13 -0.01759 0.02141 -0.00035 0.17752 40 A14 0.01011 -0.00142 -0.00228 0.18906 41 A15 0.02508 -0.01889 -0.00052 0.20712 42 A16 -0.02057 0.01749 -0.00039 0.21289 43 A17 0.01271 -0.00748 0.00011 0.22123 44 A18 0.02365 -0.01596 -0.00044 0.23310 45 A19 0.00489 -0.01205 0.00450 0.25607 46 A20 -0.00135 -0.00225 -0.00143 0.26244 47 A21 -0.01071 0.00974 -0.00085 0.29070 48 A22 0.01209 -0.00065 0.00061 0.29608 49 A23 -0.01092 0.01266 0.00151 0.29969 50 A24 0.00823 -0.00900 0.00141 0.31730 51 A25 -0.06356 0.06443 0.00124 0.33402 52 A26 -0.02226 0.02511 -0.00141 0.33890 53 A27 0.01728 -0.01389 -0.00085 0.34091 54 A28 -0.00532 -0.00061 0.00085 0.34319 55 A29 0.00437 -0.01544 -0.00010 0.34334 56 A30 0.00673 0.00367 0.00162 0.34743 57 A31 0.00154 -0.00218 0.01191 0.35748 58 A32 0.01017 -0.01225 0.00390 0.35950 59 A33 -0.00836 0.00717 -0.00664 0.36295 60 A34 -0.00110 0.00691 -0.01546 0.37702 61 A35 0.04405 -0.03491 0.00633 0.53927 62 A36 0.00938 0.01959 -0.00016 0.93322 63 A37 0.08271 -0.11027 -0.00109 0.94406 64 A38 -0.01308 0.02449 0.000001000.00000 65 A39 -0.01371 -0.01468 0.000001000.00000 66 A40 -0.05586 0.06603 0.000001000.00000 67 A41 0.02110 -0.05612 0.000001000.00000 68 A42 0.02692 -0.00937 0.000001000.00000 69 A43 0.10111 -0.03189 0.000001000.00000 70 A44 -0.01382 0.00228 0.000001000.00000 71 A45 -0.05233 0.03745 0.000001000.00000 72 A46 -0.01712 0.01376 0.000001000.00000 73 A47 0.01084 -0.00256 0.000001000.00000 74 A48 -0.00744 0.00763 0.000001000.00000 75 A49 -0.00324 -0.00506 0.000001000.00000 76 A50 0.01571 -0.00564 0.000001000.00000 77 A51 -0.08549 0.12139 0.000001000.00000 78 D1 -0.03628 0.07515 0.000001000.00000 79 D2 0.03403 0.04756 0.000001000.00000 80 D3 0.11568 -0.10400 0.000001000.00000 81 D4 0.18599 -0.13159 0.000001000.00000 82 D5 0.03577 -0.04238 0.000001000.00000 83 D6 0.10608 -0.06996 0.000001000.00000 84 D7 -0.11011 0.10237 0.000001000.00000 85 D8 -0.10616 0.08867 0.000001000.00000 86 D9 -0.09717 0.07795 0.000001000.00000 87 D10 0.03791 -0.07493 0.000001000.00000 88 D11 0.04186 -0.08863 0.000001000.00000 89 D12 0.05085 -0.09934 0.000001000.00000 90 D13 -0.05361 0.03322 0.000001000.00000 91 D14 -0.04966 0.01952 0.000001000.00000 92 D15 -0.04066 0.00881 0.000001000.00000 93 D16 0.01483 0.02147 0.000001000.00000 94 D17 0.01751 0.00042 0.000001000.00000 95 D18 0.03093 0.00472 0.000001000.00000 96 D19 0.01564 0.02167 0.000001000.00000 97 D20 0.01831 0.00063 0.000001000.00000 98 D21 0.03174 0.00492 0.000001000.00000 99 D22 0.02483 0.01454 0.000001000.00000 100 D23 0.02751 -0.00651 0.000001000.00000 101 D24 0.04094 -0.00221 0.000001000.00000 102 D25 0.03611 0.00243 0.000001000.00000 103 D26 -0.03567 0.00122 0.000001000.00000 104 D27 -0.11551 0.13012 0.000001000.00000 105 D28 -0.18728 0.12891 0.000001000.00000 106 D29 -0.02393 0.05406 0.000001000.00000 107 D30 -0.09570 0.05285 0.000001000.00000 108 D31 0.09082 -0.10512 0.000001000.00000 109 D32 0.10671 -0.11302 0.000001000.00000 110 D33 0.10957 -0.11983 0.000001000.00000 111 D34 -0.05583 0.01324 0.000001000.00000 112 D35 -0.03994 0.00534 0.000001000.00000 113 D36 -0.03707 -0.00146 0.000001000.00000 114 D37 0.01617 -0.02085 0.000001000.00000 115 D38 0.03206 -0.02876 0.000001000.00000 116 D39 0.03493 -0.03556 0.000001000.00000 117 D40 0.00011 -0.00870 0.000001000.00000 118 D41 0.00596 0.00878 0.000001000.00000 119 D42 -0.01003 0.03405 0.000001000.00000 120 D43 0.00774 0.00234 0.000001000.00000 121 D44 0.01359 0.01982 0.000001000.00000 122 D45 -0.00239 0.04509 0.000001000.00000 123 D46 -0.01040 0.00242 0.000001000.00000 124 D47 -0.00455 0.01989 0.000001000.00000 125 D48 -0.02054 0.04516 0.000001000.00000 126 D49 0.00122 -0.01868 0.000001000.00000 127 D50 -0.06739 0.00760 0.000001000.00000 128 D51 0.07019 -0.01453 0.000001000.00000 129 D52 0.00158 0.01175 0.000001000.00000 130 D53 0.05161 -0.03017 0.000001000.00000 131 D54 0.04449 -0.02163 0.000001000.00000 132 D55 0.03303 -0.01709 0.000001000.00000 133 D56 0.00009 0.00385 0.000001000.00000 134 D57 -0.01063 0.01573 0.000001000.00000 135 D58 -0.01925 0.02579 0.000001000.00000 136 D59 0.01060 0.00230 0.000001000.00000 137 D60 -0.00011 0.01418 0.000001000.00000 138 D61 -0.00873 0.02424 0.000001000.00000 139 D62 -0.00291 0.00117 0.000001000.00000 140 D63 -0.01362 0.01305 0.000001000.00000 141 D64 -0.02224 0.02311 0.000001000.00000 142 D65 0.07498 -0.07405 0.000001000.00000 143 D66 0.04576 0.03504 0.000001000.00000 144 D67 0.02165 0.02140 0.000001000.00000 145 D68 0.16220 -0.11410 0.000001000.00000 146 D69 0.03088 -0.00302 0.000001000.00000 147 D70 0.00677 -0.01666 0.000001000.00000 148 D71 0.14732 -0.15216 0.000001000.00000 149 D72 -0.03960 -0.03195 0.000001000.00000 150 D73 -0.02669 0.00201 0.000001000.00000 151 D74 -0.00861 -0.01648 0.000001000.00000 152 D75 -0.04191 0.01618 0.000001000.00000 153 D76 0.11785 -0.08671 0.000001000.00000 154 D77 0.03958 -0.03767 0.000001000.00000 155 D78 0.00628 -0.00502 0.000001000.00000 156 D79 0.16604 -0.10791 0.000001000.00000 157 D80 -0.09499 0.07576 0.000001000.00000 158 D81 -0.12829 0.10841 0.000001000.00000 159 D82 0.03146 0.00553 0.000001000.00000 160 D83 -0.03273 0.03765 0.000001000.00000 161 D84 0.11540 -0.10149 0.000001000.00000 162 D85 -0.06128 0.05129 0.000001000.00000 163 D86 -0.06910 0.05134 0.000001000.00000 164 D87 -0.03196 -0.01368 0.000001000.00000 165 D88 -0.03979 -0.01363 0.000001000.00000 166 D89 -0.19340 0.09089 0.000001000.00000 167 D90 -0.20122 0.09094 0.000001000.00000 168 D91 0.04288 0.02834 0.000001000.00000 169 D92 0.04980 0.02850 0.000001000.00000 RFO step: Lambda0=2.225402002D-05 Lambda=-4.55558917D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.04879830 RMS(Int)= 0.00135268 Iteration 2 RMS(Cart)= 0.00155034 RMS(Int)= 0.00068952 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00068952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60120 0.01111 0.00000 0.01703 0.01683 2.61803 R2 2.05423 0.00076 0.00000 0.00098 0.00098 2.05522 R3 2.85801 -0.00085 0.00000 0.00570 0.00588 2.86390 R4 4.34969 -0.00115 0.00000 -0.14286 -0.14240 4.20729 R5 2.66341 -0.01282 0.00000 -0.01657 -0.01686 2.64656 R6 2.05541 -0.00013 0.00000 -0.00019 -0.00019 2.05522 R7 2.87090 0.00092 0.00000 -0.00858 -0.00749 2.86340 R8 4.37110 -0.00112 0.00000 0.09444 0.09499 4.46610 R9 2.64809 0.00421 0.00000 0.00068 0.00015 2.64824 R10 2.05453 0.00000 0.00000 0.00039 0.00039 2.05492 R11 2.05537 0.00028 0.00000 0.00001 0.00001 2.05539 R12 2.06707 0.00105 0.00000 -0.00026 -0.00067 2.06640 R13 2.07435 0.00005 0.00000 0.00088 0.00088 2.07523 R14 2.94147 0.00111 0.00000 0.00142 0.00167 2.94314 R15 7.20654 -0.00270 0.00000 -0.17530 -0.17646 7.03008 R16 2.07564 -0.00015 0.00000 -0.00123 -0.00123 2.07440 R17 2.06663 0.00015 0.00000 -0.00026 -0.00026 2.06637 R18 2.79289 0.00178 0.00000 -0.01083 -0.01074 2.78215 R19 2.64549 0.00194 0.00000 0.00842 0.00834 2.65383 R20 2.27286 -0.00121 0.00000 0.00008 0.00008 2.27294 R21 2.61788 0.01058 0.00000 0.00808 0.00849 2.62637 R22 2.05316 -0.00098 0.00000 -0.00810 -0.00704 2.04612 R23 2.79792 -0.00041 0.00000 0.00956 0.00955 2.80747 R24 2.03964 0.00038 0.00000 0.00166 0.00166 2.04130 R25 2.64092 0.00253 0.00000 -0.00499 -0.00512 2.63580 R26 2.27291 -0.00118 0.00000 -0.00051 -0.00051 2.27240 A1 2.05417 0.00304 0.00000 0.01095 0.01063 2.06481 A2 2.09020 -0.00256 0.00000 -0.01121 -0.01147 2.07873 A3 1.66306 -0.00088 0.00000 0.01442 0.01392 1.67698 A4 2.03715 -0.00005 0.00000 -0.01267 -0.01264 2.02452 A5 1.71016 0.00034 0.00000 -0.00340 -0.00312 1.70704 A6 1.76221 -0.00022 0.00000 0.01666 0.01724 1.77945 A7 2.09868 -0.00104 0.00000 -0.00505 -0.00549 2.09319 A8 2.08748 0.00028 0.00000 0.00960 0.00916 2.09664 A9 1.62950 0.00123 0.00000 0.00365 0.00322 1.63272 A10 2.00489 0.00097 0.00000 0.01580 0.01545 2.02034 A11 1.75135 -0.00103 0.00000 -0.01260 -0.01221 1.73913 A12 1.73688 -0.00075 0.00000 -0.03724 -0.03665 1.70023 A13 2.05130 0.00399 0.00000 0.01039 0.01031 2.06160 A14 2.10107 -0.00242 0.00000 -0.00209 -0.00223 2.09884 A15 2.09456 -0.00121 0.00000 -0.00162 -0.00175 2.09280 A16 2.07589 -0.00280 0.00000 -0.00859 -0.00847 2.06742 A17 2.08867 0.00208 0.00000 0.00674 0.00670 2.09537 A18 2.08806 0.00074 0.00000 0.00158 0.00148 2.08954 A19 1.92546 0.00051 0.00000 -0.00349 -0.00253 1.92294 A20 1.86650 -0.00072 0.00000 0.00107 0.00081 1.86731 A21 1.96661 0.00164 0.00000 -0.00304 -0.00325 1.96337 A22 1.82982 0.00023 0.00000 0.00545 0.00527 1.83509 A23 1.95370 -0.00110 0.00000 0.00557 0.00464 1.95834 A24 1.91464 -0.00067 0.00000 -0.00522 -0.00458 1.91006 A25 1.33720 -0.00023 0.00000 0.01752 0.01714 1.35435 A26 1.96129 0.00026 0.00000 0.00425 0.00407 1.96536 A27 1.83880 0.00089 0.00000 0.00536 0.00523 1.84402 A28 1.95105 -0.00091 0.00000 -0.00598 -0.00573 1.94532 A29 1.91332 -0.00119 0.00000 -0.00305 -0.00266 1.91066 A30 1.94451 0.00092 0.00000 0.00234 0.00205 1.94655 A31 1.84801 -0.00002 0.00000 -0.00325 -0.00327 1.84474 A32 1.88091 -0.00026 0.00000 0.00040 0.00021 1.88112 A33 2.28003 0.00020 0.00000 0.00435 0.00431 2.28434 A34 2.12087 0.00009 0.00000 -0.00351 -0.00356 2.11731 A35 1.68475 0.00100 0.00000 0.03667 0.03790 1.72264 A36 1.89130 -0.00127 0.00000 -0.03518 -0.03645 1.85485 A37 1.68102 -0.00067 0.00000 -0.08823 -0.08685 1.59417 A38 1.88198 -0.00209 0.00000 0.00669 0.00602 1.88800 A39 2.05246 0.00144 0.00000 0.01941 0.01905 2.07151 A40 2.17830 0.00136 0.00000 0.03367 0.02912 2.20742 A41 1.83547 0.00040 0.00000 0.03981 0.03893 1.87439 A42 1.79718 -0.00175 0.00000 -0.04292 -0.04197 1.75522 A43 1.57416 0.00021 0.00000 0.03882 0.03851 1.61267 A44 1.86335 0.00103 0.00000 -0.00473 -0.00454 1.85881 A45 2.19667 0.00021 0.00000 -0.00724 -0.00853 2.18814 A46 2.09417 -0.00076 0.00000 -0.01068 -0.01054 2.08363 A47 1.88878 -0.00128 0.00000 0.00214 0.00163 1.89042 A48 2.27190 0.00080 0.00000 -0.00403 -0.00417 2.26773 A49 2.12225 0.00047 0.00000 0.00277 0.00263 2.12489 A50 1.88770 0.00293 0.00000 0.00670 0.00628 1.89398 A51 0.61942 -0.00006 0.00000 0.07843 0.07857 0.69799 D1 -2.99914 0.00016 0.00000 -0.00908 -0.00908 -3.00822 D2 -0.12151 0.00036 0.00000 -0.00999 -0.01008 -0.13160 D3 0.62656 -0.00079 0.00000 0.02301 0.02331 0.64987 D4 -2.77899 -0.00059 0.00000 0.02209 0.02231 -2.75668 D5 -1.22073 0.00068 0.00000 -0.00271 -0.00252 -1.22325 D6 1.65690 0.00089 0.00000 -0.00363 -0.00352 1.65338 D7 -0.64565 0.00204 0.00000 -0.01076 -0.01110 -0.65675 D8 1.43688 0.00129 0.00000 -0.00878 -0.00878 1.42810 D9 -2.84712 0.00133 0.00000 -0.01249 -0.01248 -2.85960 D10 2.97548 0.00026 0.00000 0.01466 0.01429 2.98977 D11 -1.22518 -0.00049 0.00000 0.01664 0.01661 -1.20857 D12 0.77401 -0.00045 0.00000 0.01293 0.01291 0.78692 D13 1.14584 0.00001 0.00000 0.01333 0.01248 1.15832 D14 -3.05482 -0.00074 0.00000 0.01531 0.01480 -3.04002 D15 -1.05564 -0.00070 0.00000 0.01160 0.01110 -1.04454 D16 0.97833 -0.00224 0.00000 0.05753 0.05878 1.03711 D17 2.92711 -0.00164 0.00000 0.05006 0.05038 2.97749 D18 -1.24582 -0.00262 0.00000 0.04341 0.04305 -1.20277 D19 3.05469 0.00075 0.00000 0.07120 0.07210 3.12680 D20 -1.27971 0.00136 0.00000 0.06373 0.06370 -1.21600 D21 0.83054 0.00038 0.00000 0.05707 0.05637 0.88691 D22 -1.14598 0.00074 0.00000 0.06132 0.06247 -1.08351 D23 0.80280 0.00134 0.00000 0.05385 0.05407 0.85687 D24 2.91305 0.00036 0.00000 0.04720 0.04674 2.95979 D25 2.97880 0.00030 0.00000 -0.02794 -0.02789 2.95091 D26 0.12319 -0.00089 0.00000 -0.05341 -0.05324 0.06995 D27 -0.63350 0.00106 0.00000 0.02508 0.02478 -0.60872 D28 2.79407 -0.00013 0.00000 -0.00039 -0.00058 2.79350 D29 1.16307 0.00097 0.00000 -0.01433 -0.01441 1.14866 D30 -1.69254 -0.00022 0.00000 -0.03980 -0.03977 -1.73231 D31 2.74621 0.00040 0.00000 -0.01105 -0.01130 2.73491 D32 -1.55647 0.00053 0.00000 -0.00579 -0.00592 -1.56239 D33 0.54862 0.00021 0.00000 -0.01338 -0.01299 0.53563 D34 -0.84191 0.00061 0.00000 0.03392 0.03391 -0.80801 D35 1.13859 0.00074 0.00000 0.03918 0.03929 1.17788 D36 -3.03950 0.00042 0.00000 0.03159 0.03221 -3.00728 D37 1.01101 -0.00067 0.00000 0.00459 0.00487 1.01588 D38 2.99151 -0.00054 0.00000 0.00985 0.01025 3.00176 D39 -1.18657 -0.00086 0.00000 0.00227 0.00317 -1.18340 D40 -3.01607 0.00117 0.00000 0.05672 0.05641 -2.95967 D41 -1.07410 -0.00101 0.00000 0.06979 0.06789 -1.00621 D42 1.19361 -0.00036 0.00000 0.04679 0.04776 1.24138 D43 1.14520 0.00212 0.00000 0.06331 0.06345 1.20865 D44 3.08717 -0.00006 0.00000 0.07638 0.07494 -3.12108 D45 -0.92830 0.00059 0.00000 0.05338 0.05481 -0.87349 D46 -0.90822 0.00162 0.00000 0.06116 0.06061 -0.84761 D47 1.03375 -0.00057 0.00000 0.07423 0.07209 1.10584 D48 -2.98172 0.00008 0.00000 0.05123 0.05197 -2.92975 D49 0.03201 -0.00056 0.00000 -0.03400 -0.03392 -0.00191 D50 -2.84571 -0.00097 0.00000 -0.03388 -0.03373 -2.87944 D51 2.88873 0.00042 0.00000 -0.00873 -0.00874 2.87999 D52 0.01101 0.00001 0.00000 -0.00861 -0.00855 0.00246 D53 -0.50420 0.00009 0.00000 -0.00636 -0.00691 -0.51111 D54 -2.50801 0.00057 0.00000 -0.00888 -0.00947 -2.51748 D55 1.70064 0.00182 0.00000 -0.00885 -0.00964 1.69101 D56 0.06454 0.00027 0.00000 0.00889 0.00887 0.07341 D57 -1.97392 -0.00022 0.00000 0.00161 0.00161 -1.97231 D58 2.26955 -0.00001 0.00000 0.00611 0.00606 2.27560 D59 -2.11773 -0.00083 0.00000 0.01153 0.01113 -2.10660 D60 2.12700 -0.00132 0.00000 0.00425 0.00388 2.13087 D61 0.08728 -0.00111 0.00000 0.00874 0.00832 0.09560 D62 2.14182 -0.00004 0.00000 0.00475 0.00475 2.14656 D63 0.10336 -0.00054 0.00000 -0.00252 -0.00251 0.10085 D64 -1.93636 -0.00032 0.00000 0.00197 0.00193 -1.93443 D65 -1.66824 -0.00049 0.00000 0.01044 0.01128 -1.65696 D66 1.86311 -0.00101 0.00000 0.01574 0.01479 1.87790 D67 -0.08659 0.00050 0.00000 0.03769 0.03759 -0.04901 D68 -2.66345 -0.00092 0.00000 -0.06114 -0.06012 -2.72357 D69 -1.22151 -0.00159 0.00000 -0.00991 -0.01089 -1.23239 D70 3.11197 -0.00008 0.00000 0.01205 0.01191 3.12389 D71 0.53512 -0.00150 0.00000 -0.08679 -0.08579 0.44933 D72 0.17970 -0.00103 0.00000 -0.05300 -0.05303 0.12667 D73 -3.01261 -0.00051 0.00000 -0.02988 -0.03002 -3.04262 D74 0.05988 -0.00063 0.00000 -0.07015 -0.06995 -0.01007 D75 -1.84140 0.00075 0.00000 -0.03684 -0.03706 -1.87847 D76 1.83224 0.00005 0.00000 0.00901 0.00832 1.84056 D77 1.86544 -0.00090 0.00000 -0.04032 -0.03993 1.82551 D78 -0.03585 0.00048 0.00000 -0.00701 -0.00705 -0.04289 D79 -2.64538 -0.00022 0.00000 0.03884 0.03833 -2.60705 D80 -1.89201 0.00055 0.00000 0.06069 0.06247 -1.82954 D81 2.48989 0.00193 0.00000 0.09400 0.09536 2.58525 D82 -0.11965 0.00123 0.00000 0.13985 0.14074 0.02109 D83 -1.20173 -0.00066 0.00000 -0.00131 0.00070 -1.20104 D84 2.60926 -0.00115 0.00000 -0.10792 -0.10775 2.50151 D85 -1.78080 -0.00155 0.00000 -0.05031 -0.04992 -1.83072 D86 1.38491 -0.00137 0.00000 -0.09306 -0.09270 1.29221 D87 0.14728 -0.00145 0.00000 -0.02553 -0.02557 0.12171 D88 -2.97020 -0.00127 0.00000 -0.06829 -0.06834 -3.03854 D89 2.79426 -0.00049 0.00000 -0.06703 -0.06711 2.72715 D90 -0.32322 -0.00031 0.00000 -0.10979 -0.10988 -0.43310 D91 -0.20275 0.00141 0.00000 0.04900 0.04903 -0.15372 D92 2.91720 0.00125 0.00000 0.08725 0.08749 3.00469 Item Value Threshold Converged? Maximum Force 0.012820 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.256046 0.001800 NO RMS Displacement 0.048643 0.001200 NO Predicted change in Energy=-2.441857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288611 -1.447175 0.099675 2 6 0 -1.234237 1.273665 0.062455 3 6 0 -2.195228 0.614182 -0.714058 4 6 0 -2.217200 -0.786799 -0.688341 5 1 0 -1.223528 -2.530027 0.022145 6 1 0 -1.070779 2.340993 -0.067588 7 1 0 -2.733370 1.150709 -1.491886 8 1 0 -2.771553 -1.331482 -1.449277 9 6 0 -0.815526 0.701766 1.401705 10 1 0 0.179006 1.066365 1.673179 11 1 0 -1.491913 1.124293 2.156645 12 6 0 -0.903056 -0.852758 1.439370 13 1 0 -1.693429 -1.157968 2.137339 14 1 0 0.019000 -1.297394 1.823817 15 6 0 1.678385 0.857071 -0.323170 16 6 0 0.576778 0.438345 -1.205583 17 6 0 0.482405 -0.947284 -1.153513 18 6 0 1.581904 -1.412204 -0.269144 19 8 0 2.189960 -0.293073 0.299445 20 1 0 0.313900 1.070350 -2.044530 21 1 0 0.147185 -1.581978 -1.960758 22 8 0 2.119385 1.948995 -0.078391 23 8 0 1.944642 -2.529180 -0.010686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721637 0.000000 3 C 2.394432 1.400498 0.000000 4 C 1.385403 2.403210 1.401389 0.000000 5 H 1.087574 3.803921 3.372276 2.128619 0.000000 6 H 3.798111 1.087575 2.159673 3.388613 4.874241 7 H 3.371853 2.162983 1.087416 2.160105 4.256728 8 H 2.147499 3.381636 2.158311 1.087663 2.449076 9 C 2.556763 1.515248 2.527390 2.923834 3.537533 10 H 3.308730 2.152826 3.397110 3.840936 4.198458 11 H 3.299228 2.115264 2.999300 3.503178 4.240540 12 C 1.515509 2.554848 2.908414 2.501695 2.219113 13 H 2.097521 3.229371 3.394523 2.897684 2.564644 14 H 2.169089 3.359068 3.872691 3.401798 2.511828 15 C 3.780399 2.967426 3.900854 4.243965 4.473564 16 C 2.956106 2.363356 2.820733 3.094322 3.682343 17 C 2.226403 3.059093 3.130658 2.744086 2.607193 18 C 2.894324 3.905700 4.309399 3.872990 3.033946 19 O 3.670466 3.773056 4.591315 4.543406 4.090569 20 H 3.674722 2.622489 2.876450 3.419753 4.426911 21 H 2.514969 3.762501 3.444457 2.800299 2.590281 22 O 4.814574 3.423841 4.560887 5.163581 5.589885 23 O 3.411281 4.957040 5.245377 4.562459 3.168340 6 7 8 9 10 6 H 0.000000 7 H 2.491909 0.000000 8 H 4.276537 2.482851 0.000000 9 C 2.216087 3.500363 4.011014 0.000000 10 H 2.493373 4.301940 4.919878 1.093492 0.000000 11 H 2.570005 3.854049 4.546535 1.098164 1.740421 12 C 3.535407 3.994520 3.473433 1.557442 2.215527 13 H 4.182359 4.425239 3.749170 2.184143 2.944336 14 H 4.242982 4.956070 4.301335 2.207092 2.373953 15 C 3.134525 4.573369 5.085256 3.036265 2.505463 16 C 2.762164 3.398016 3.795128 2.967465 2.973197 17 C 3.795311 3.854515 3.289883 3.306528 3.483822 18 C 4.600418 5.165773 4.511299 3.606699 3.447324 19 O 4.207783 5.434386 5.362176 3.352257 2.789113 20 H 2.727667 3.098020 3.955141 3.645269 3.720157 21 H 4.522968 3.998127 2.973784 4.177136 4.496691 22 O 3.214176 5.117075 6.046663 3.515675 2.759005 23 O 5.728402 6.133460 5.074102 4.477989 4.345205 11 12 13 14 15 11 H 0.000000 12 C 2.184026 0.000000 13 H 2.291222 1.097726 0.000000 14 H 2.873709 1.093475 1.746467 0.000000 15 C 4.033817 3.562850 4.635042 3.464799 0.000000 16 C 4.006818 3.294334 4.344788 3.535699 1.472251 17 C 4.375673 2.941340 3.950740 3.033449 2.318520 18 C 4.665472 3.067088 4.072298 2.614639 2.271968 19 O 4.360540 3.343565 4.382534 2.836448 1.404347 20 H 4.573154 4.161356 5.146144 4.545028 2.206895 21 H 5.192645 3.632581 4.512433 3.797424 3.312889 22 O 4.326315 4.391876 5.394463 4.309183 1.202786 23 O 5.463982 3.608661 4.441823 2.931005 3.411046 16 17 18 19 20 16 C 0.000000 17 C 1.389815 0.000000 18 C 2.304718 1.485650 0.000000 19 O 2.324314 2.335556 1.394804 0.000000 20 H 1.082759 2.212047 3.304981 3.297384 0.000000 21 H 2.199215 1.080211 2.224590 3.307979 2.658882 22 O 2.435623 3.496287 3.409242 2.274777 2.810248 23 O 3.479229 2.438562 1.202504 2.270801 4.444373 21 22 23 21 H 0.000000 22 O 4.461015 0.000000 23 O 2.816172 4.482094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318510 -1.386079 0.115239 2 6 0 -1.509688 1.328582 0.078148 3 6 0 -2.382272 0.586534 -0.727680 4 6 0 -2.278038 -0.810734 -0.701844 5 1 0 -1.153215 -2.458411 0.040417 6 1 0 -1.439606 2.406618 -0.047339 7 1 0 -2.942249 1.073875 -1.522286 8 1 0 -2.756739 -1.401665 -1.479441 9 6 0 -1.082920 0.793934 1.430183 10 1 0 -0.134468 1.246485 1.732442 11 1 0 -1.818044 1.151771 2.163333 12 6 0 -1.030408 -0.762210 1.465999 13 1 0 -1.811292 -1.139313 2.139063 14 1 0 -0.084323 -1.122385 1.879380 15 6 0 1.439311 1.178332 -0.215871 16 6 0 0.408258 0.663556 -1.132090 17 6 0 0.438210 -0.725040 -1.082189 18 6 0 1.547148 -1.090472 -0.163565 19 8 0 2.033275 0.077841 0.423125 20 1 0 0.115537 1.271047 -1.979224 21 1 0 0.187233 -1.385662 -1.899161 22 8 0 1.771727 2.305151 0.041953 23 8 0 2.001326 -2.170589 0.106775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1972175 0.8512420 0.6586321 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4478369866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006713 -0.004699 0.001010 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678495620 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002473552 -0.008398094 0.003504584 2 6 -0.005525364 -0.003528703 -0.003728726 3 6 0.007790740 0.005185954 0.004792569 4 6 -0.004285184 0.003391947 -0.004223066 5 1 0.001288303 -0.000361785 0.000886027 6 1 -0.000114546 -0.000196253 -0.001019359 7 1 -0.000096716 0.000376191 0.000300347 8 1 -0.000547764 0.000124403 0.000164606 9 6 -0.000288652 0.000325319 -0.001891167 10 1 0.000157617 -0.000558752 0.000373375 11 1 -0.000422767 -0.000058094 -0.000336963 12 6 0.000297765 0.000880618 -0.000498571 13 1 0.000424300 0.000489022 0.000616979 14 1 0.000336734 -0.000308835 -0.000799959 15 6 0.000569446 0.000434172 0.002158588 16 6 -0.000378730 0.011280106 -0.004225112 17 6 0.000436307 -0.003591979 0.001309858 18 6 -0.001331994 -0.003890759 0.001486507 19 8 0.000410879 0.000187062 -0.000740300 20 1 -0.001667125 -0.000669419 0.001969745 21 1 0.000684571 -0.001145849 0.000336170 22 8 0.000142446 -0.000791156 -0.000579995 23 8 -0.000353818 0.000824882 0.000143863 ------------------------------------------------------------------- Cartesian Forces: Max 0.011280106 RMS 0.002722756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007786880 RMS 0.001207165 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 19 20 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03417 0.00109 0.00163 0.00440 0.00765 Eigenvalues --- 0.00922 0.01140 0.01293 0.01574 0.01610 Eigenvalues --- 0.01777 0.02470 0.02610 0.03008 0.03077 Eigenvalues --- 0.03351 0.03710 0.03805 0.04014 0.04109 Eigenvalues --- 0.04237 0.04496 0.04794 0.04938 0.05074 Eigenvalues --- 0.05897 0.06047 0.06463 0.06804 0.07241 Eigenvalues --- 0.07988 0.09032 0.10235 0.10450 0.10991 Eigenvalues --- 0.13812 0.14618 0.14876 0.17740 0.18905 Eigenvalues --- 0.20707 0.21331 0.22162 0.23321 0.25714 Eigenvalues --- 0.26272 0.29054 0.29624 0.29983 0.31719 Eigenvalues --- 0.33404 0.33894 0.34093 0.34320 0.34335 Eigenvalues --- 0.34746 0.35887 0.35999 0.36402 0.38089 Eigenvalues --- 0.54040 0.93326 0.944091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D4 D27 1 0.60968 0.49926 -0.14453 -0.13093 0.12542 D28 D79 A51 D33 D81 1 0.12273 -0.12075 0.11529 -0.11438 0.10816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 -0.07975 -0.00110 -0.03417 2 R2 0.00256 -0.00869 -0.00041 0.00109 3 R3 0.02305 -0.00708 -0.00061 0.00163 4 R4 -0.42276 0.60968 0.00004 0.00440 5 R5 0.05813 -0.04494 0.00011 0.00765 6 R6 0.00256 0.00072 -0.00121 0.00922 7 R7 0.02212 -0.01653 -0.00069 0.01140 8 R8 -0.51767 0.49926 -0.00024 0.01293 9 R9 -0.03659 0.05555 0.00084 0.01574 10 R10 -0.00044 0.00033 -0.00021 0.01610 11 R11 -0.00056 0.00147 -0.00064 0.01777 12 R12 0.00924 0.00729 0.00041 0.02470 13 R13 -0.00225 0.00110 -0.00037 0.02610 14 R14 0.00080 0.00728 -0.00015 0.03008 15 R15 0.06858 0.01254 -0.00004 0.03077 16 R16 -0.00180 0.00214 -0.00062 0.03351 17 R17 0.00102 -0.00324 -0.00114 0.03710 18 R18 0.02222 -0.00279 0.00044 0.03805 19 R19 -0.00490 -0.00944 -0.00088 0.04014 20 R20 -0.00243 0.00039 -0.00094 0.04109 21 R21 0.07753 -0.07412 -0.00093 0.04237 22 R22 0.01047 -0.00520 0.00065 0.04496 23 R23 0.01798 -0.00839 -0.00016 0.04794 24 R24 0.00707 -0.00296 -0.00014 0.04938 25 R25 0.00102 0.01039 -0.00138 0.05074 26 R26 -0.00230 0.00046 -0.00190 0.05897 27 A1 -0.01705 0.02662 0.00350 0.06047 28 A2 -0.02728 0.03002 0.00130 0.06463 29 A3 0.01951 -0.04838 -0.00038 0.06804 30 A4 -0.02195 0.02832 0.00109 0.07241 31 A5 0.05671 -0.08404 -0.00027 0.07988 32 A6 0.05642 -0.03735 -0.00007 0.09032 33 A7 -0.01984 0.00232 0.00079 0.10235 34 A8 -0.02871 0.02665 -0.00019 0.10450 35 A9 0.03748 -0.05533 0.00175 0.10991 36 A10 -0.01075 0.01426 -0.00169 0.13812 37 A11 0.03886 -0.01779 -0.00076 0.14618 38 A12 0.07034 -0.03294 0.00081 0.14876 39 A13 -0.01881 0.01992 0.00007 0.17740 40 A14 0.00956 -0.00071 -0.00146 0.18905 41 A15 0.02392 -0.01796 -0.00046 0.20707 42 A16 -0.02048 0.01866 -0.00005 0.21331 43 A17 0.01180 -0.00712 -0.00022 0.22162 44 A18 0.02456 -0.01716 -0.00035 0.23321 45 A19 0.00357 -0.00704 0.00285 0.25714 46 A20 -0.00008 -0.00630 -0.00150 0.26272 47 A21 -0.01198 0.01157 -0.00044 0.29054 48 A22 0.01030 -0.00093 0.00015 0.29624 49 A23 -0.00826 0.00943 0.00096 0.29983 50 A24 0.00851 -0.00847 0.00073 0.31719 51 A25 -0.06773 0.06003 0.00064 0.33404 52 A26 -0.02112 0.02173 -0.00071 0.33894 53 A27 0.01555 -0.00948 -0.00044 0.34093 54 A28 -0.00475 -0.00178 0.00042 0.34320 55 A29 0.00482 -0.01381 -0.00007 0.34335 56 A30 0.00518 0.00389 0.00074 0.34746 57 A31 0.00273 -0.00346 0.00418 0.35887 58 A32 0.00842 -0.01095 0.00365 0.35999 59 A33 -0.00860 0.00499 0.00521 0.36402 60 A34 0.00039 0.00698 -0.01065 0.38089 61 A35 0.03418 -0.04860 0.00435 0.54040 62 A36 0.02000 0.01863 -0.00002 0.93326 63 A37 0.09848 -0.09529 -0.00082 0.94409 64 A38 -0.01386 0.02283 0.000001000.00000 65 A39 -0.01317 -0.02134 0.000001000.00000 66 A40 -0.05266 0.06150 0.000001000.00000 67 A41 0.01104 -0.05764 0.000001000.00000 68 A42 0.03455 -0.00672 0.000001000.00000 69 A43 0.09712 -0.04186 0.000001000.00000 70 A44 -0.01250 0.00202 0.000001000.00000 71 A45 -0.05707 0.04602 0.000001000.00000 72 A46 -0.01550 0.01506 0.000001000.00000 73 A47 0.00910 -0.00149 0.000001000.00000 74 A48 -0.00597 0.00787 0.000001000.00000 75 A49 -0.00308 -0.00640 0.000001000.00000 76 A50 0.01415 -0.00736 0.000001000.00000 77 A51 -0.10485 0.11529 0.000001000.00000 78 D1 -0.03503 0.07967 0.000001000.00000 79 D2 0.03540 0.05348 0.000001000.00000 80 D3 0.10879 -0.10474 0.000001000.00000 81 D4 0.17921 -0.13093 0.000001000.00000 82 D5 0.03799 -0.03942 0.000001000.00000 83 D6 0.10842 -0.06561 0.000001000.00000 84 D7 -0.10634 0.10444 0.000001000.00000 85 D8 -0.10234 0.09368 0.000001000.00000 86 D9 -0.09274 0.08345 0.000001000.00000 87 D10 0.03278 -0.07532 0.000001000.00000 88 D11 0.03678 -0.08608 0.000001000.00000 89 D12 0.04638 -0.09631 0.000001000.00000 90 D13 -0.05734 0.03375 0.000001000.00000 91 D14 -0.05334 0.02299 0.000001000.00000 92 D15 -0.04375 0.01276 0.000001000.00000 93 D16 -0.00019 0.01241 0.000001000.00000 94 D17 0.00377 -0.00665 0.000001000.00000 95 D18 0.01670 -0.00230 0.000001000.00000 96 D19 -0.00207 0.01233 0.000001000.00000 97 D20 0.00188 -0.00673 0.000001000.00000 98 D21 0.01482 -0.00238 0.000001000.00000 99 D22 0.00805 0.00547 0.000001000.00000 100 D23 0.01201 -0.01358 0.000001000.00000 101 D24 0.02494 -0.00923 0.000001000.00000 102 D25 0.04290 0.00428 0.000001000.00000 103 D26 -0.02320 0.00158 0.000001000.00000 104 D27 -0.12121 0.12542 0.000001000.00000 105 D28 -0.18731 0.12273 0.000001000.00000 106 D29 -0.02136 0.05818 0.000001000.00000 107 D30 -0.08747 0.05549 0.000001000.00000 108 D31 0.09551 -0.09869 0.000001000.00000 109 D32 0.10935 -0.10665 0.000001000.00000 110 D33 0.11268 -0.11438 0.000001000.00000 111 D34 -0.06390 0.01468 0.000001000.00000 112 D35 -0.05006 0.00672 0.000001000.00000 113 D36 -0.04673 -0.00101 0.000001000.00000 114 D37 0.01504 -0.01943 0.000001000.00000 115 D38 0.02887 -0.02739 0.000001000.00000 116 D39 0.03221 -0.03511 0.000001000.00000 117 D40 -0.01345 -0.01054 0.000001000.00000 118 D41 -0.00989 0.00108 0.000001000.00000 119 D42 -0.02247 0.03463 0.000001000.00000 120 D43 -0.00869 0.00326 0.000001000.00000 121 D44 -0.00514 0.01488 0.000001000.00000 122 D45 -0.01772 0.04843 0.000001000.00000 123 D46 -0.02504 0.00121 0.000001000.00000 124 D47 -0.02148 0.01282 0.000001000.00000 125 D48 -0.03406 0.04637 0.000001000.00000 126 D49 0.00785 -0.01393 0.000001000.00000 127 D50 -0.06038 0.01063 0.000001000.00000 128 D51 0.07153 -0.00861 0.000001000.00000 129 D52 0.00331 0.01595 0.000001000.00000 130 D53 0.05519 -0.03024 0.000001000.00000 131 D54 0.04813 -0.01911 0.000001000.00000 132 D55 0.03595 -0.01336 0.000001000.00000 133 D56 -0.00222 -0.00106 0.000001000.00000 134 D57 -0.01178 0.00642 0.000001000.00000 135 D58 -0.02118 0.01690 0.000001000.00000 136 D59 0.00895 -0.00818 0.000001000.00000 137 D60 -0.00061 -0.00070 0.000001000.00000 138 D61 -0.01001 0.00979 0.000001000.00000 139 D62 -0.00420 -0.00731 0.000001000.00000 140 D63 -0.01375 0.00018 0.000001000.00000 141 D64 -0.02316 0.01066 0.000001000.00000 142 D65 0.06495 -0.06041 0.000001000.00000 143 D66 0.04403 0.03681 0.000001000.00000 144 D67 0.01226 0.02978 0.000001000.00000 145 D68 0.17485 -0.10590 0.000001000.00000 146 D69 0.03565 -0.00182 0.000001000.00000 147 D70 0.00387 -0.00885 0.000001000.00000 148 D71 0.16646 -0.14453 0.000001000.00000 149 D72 -0.02714 -0.03844 0.000001000.00000 150 D73 -0.01994 -0.00426 0.000001000.00000 151 D74 0.00474 -0.00362 0.000001000.00000 152 D75 -0.03334 0.02649 0.000001000.00000 153 D76 0.11340 -0.08292 0.000001000.00000 154 D77 0.04609 -0.04145 0.000001000.00000 155 D78 0.00801 -0.01134 0.000001000.00000 156 D79 0.15475 -0.12075 0.000001000.00000 157 D80 -0.11784 0.07806 0.000001000.00000 158 D81 -0.15592 0.10816 0.000001000.00000 159 D82 -0.00919 -0.00125 0.000001000.00000 160 D83 -0.04106 0.05996 0.000001000.00000 161 D84 0.13992 -0.08524 0.000001000.00000 162 D85 -0.04720 0.05322 0.000001000.00000 163 D86 -0.04451 0.05192 0.000001000.00000 164 D87 -0.02554 -0.01166 0.000001000.00000 165 D88 -0.02284 -0.01297 0.000001000.00000 166 D89 -0.17825 0.10250 0.000001000.00000 167 D90 -0.17556 0.10119 0.000001000.00000 168 D91 0.03127 0.03141 0.000001000.00000 169 D92 0.02889 0.03241 0.000001000.00000 RFO step: Lambda0=3.559427456D-05 Lambda=-1.51340201D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02269521 RMS(Int)= 0.00032956 Iteration 2 RMS(Cart)= 0.00036231 RMS(Int)= 0.00014797 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61803 0.00685 0.00000 0.01261 0.01279 2.63083 R2 2.05522 0.00037 0.00000 -0.00034 -0.00034 2.05488 R3 2.86390 -0.00053 0.00000 -0.00061 -0.00047 2.86343 R4 4.20729 -0.00083 0.00000 0.08524 0.08531 4.29260 R5 2.64656 -0.00779 0.00000 -0.01738 -0.01729 2.62926 R6 2.05522 -0.00009 0.00000 -0.00016 -0.00016 2.05506 R7 2.86340 0.00041 0.00000 -0.00259 -0.00265 2.86075 R8 4.46610 -0.00106 0.00000 -0.08452 -0.08474 4.38136 R9 2.64824 0.00270 0.00000 0.00455 0.00483 2.65307 R10 2.05492 0.00002 0.00000 0.00050 0.00050 2.05541 R11 2.05539 0.00010 0.00000 0.00014 0.00014 2.05553 R12 2.06640 0.00052 0.00000 0.00035 0.00042 2.06682 R13 2.07523 0.00001 0.00000 -0.00018 -0.00018 2.07505 R14 2.94314 0.00059 0.00000 0.00131 0.00127 2.94441 R15 7.03008 -0.00122 0.00000 0.00436 0.00427 7.03435 R16 2.07440 -0.00005 0.00000 0.00013 0.00013 2.07453 R17 2.06637 0.00013 0.00000 0.00006 0.00006 2.06642 R18 2.78215 0.00112 0.00000 0.00978 0.00981 2.79196 R19 2.65383 0.00132 0.00000 -0.00479 -0.00471 2.64912 R20 2.27294 -0.00078 0.00000 -0.00091 -0.00091 2.27203 R21 2.62637 0.00700 0.00000 0.01444 0.01414 2.64051 R22 2.04612 -0.00073 0.00000 -0.00491 -0.00481 2.04131 R23 2.80747 -0.00013 0.00000 -0.00837 -0.00844 2.79903 R24 2.04130 0.00021 0.00000 0.00017 0.00017 2.04147 R25 2.63580 0.00111 0.00000 0.00761 0.00764 2.64344 R26 2.27240 -0.00084 0.00000 -0.00060 -0.00060 2.27181 A1 2.06481 0.00204 0.00000 0.02282 0.02271 2.08752 A2 2.07873 -0.00189 0.00000 -0.00020 -0.00103 2.07770 A3 1.67698 -0.00057 0.00000 -0.01455 -0.01472 1.66226 A4 2.02452 0.00017 0.00000 0.00260 0.00211 2.02663 A5 1.70704 0.00019 0.00000 0.00102 0.00102 1.70806 A6 1.77945 -0.00017 0.00000 -0.03565 -0.03557 1.74388 A7 2.09319 -0.00051 0.00000 -0.00436 -0.00422 2.08897 A8 2.09664 0.00004 0.00000 -0.00815 -0.00854 2.08809 A9 1.63272 0.00074 0.00000 0.01631 0.01642 1.64914 A10 2.02034 0.00049 0.00000 0.00628 0.00640 2.02674 A11 1.73913 -0.00047 0.00000 -0.01954 -0.01962 1.71952 A12 1.70023 -0.00034 0.00000 0.01790 0.01799 1.71821 A13 2.06160 0.00237 0.00000 0.00848 0.00857 2.07017 A14 2.09884 -0.00147 0.00000 -0.00168 -0.00174 2.09710 A15 2.09280 -0.00071 0.00000 -0.00470 -0.00477 2.08803 A16 2.06742 -0.00149 0.00000 -0.00005 0.00015 2.06757 A17 2.09537 0.00101 0.00000 0.00292 0.00281 2.09818 A18 2.08954 0.00050 0.00000 -0.00123 -0.00132 2.08822 A19 1.92294 0.00033 0.00000 0.00934 0.00949 1.93242 A20 1.86731 -0.00039 0.00000 -0.00780 -0.00778 1.85954 A21 1.96337 0.00104 0.00000 0.00536 0.00519 1.96856 A22 1.83509 0.00010 0.00000 0.00317 0.00315 1.83824 A23 1.95834 -0.00080 0.00000 -0.00646 -0.00650 1.95184 A24 1.91006 -0.00034 0.00000 -0.00408 -0.00404 1.90602 A25 1.35435 -0.00020 0.00000 -0.02634 -0.02640 1.32794 A26 1.96536 0.00038 0.00000 0.00449 0.00459 1.96995 A27 1.84402 0.00042 0.00000 0.01251 0.01246 1.85648 A28 1.94532 -0.00061 0.00000 -0.01091 -0.01091 1.93442 A29 1.91066 -0.00080 0.00000 -0.00447 -0.00458 1.90609 A30 1.94655 0.00045 0.00000 0.00165 0.00162 1.94818 A31 1.84474 0.00013 0.00000 -0.00314 -0.00309 1.84165 A32 1.88112 -0.00006 0.00000 0.00440 0.00425 1.88537 A33 2.28434 0.00011 0.00000 -0.00566 -0.00561 2.27873 A34 2.11731 -0.00005 0.00000 0.00156 0.00161 2.11892 A35 1.72264 0.00059 0.00000 0.00786 0.00797 1.73062 A36 1.85485 -0.00056 0.00000 0.00248 0.00223 1.85708 A37 1.59417 -0.00001 0.00000 -0.01254 -0.01243 1.58174 A38 1.88800 -0.00175 0.00000 -0.01268 -0.01274 1.87526 A39 2.07151 0.00117 0.00000 0.01233 0.01236 2.08387 A40 2.20742 0.00066 0.00000 0.00301 0.00308 2.21050 A41 1.87439 0.00005 0.00000 0.00099 0.00093 1.87533 A42 1.75522 -0.00108 0.00000 -0.02444 -0.02436 1.73085 A43 1.61267 0.00013 0.00000 -0.01779 -0.01775 1.59492 A44 1.85881 0.00091 0.00000 0.01175 0.01151 1.87032 A45 2.18814 0.00014 0.00000 0.01440 0.01429 2.20243 A46 2.08363 -0.00065 0.00000 -0.00326 -0.00384 2.07979 A47 1.89042 -0.00101 0.00000 -0.00367 -0.00395 1.88646 A48 2.26773 0.00067 0.00000 0.00675 0.00688 2.27462 A49 2.12489 0.00035 0.00000 -0.00317 -0.00303 2.12185 A50 1.89398 0.00201 0.00000 0.00519 0.00498 1.89895 A51 0.69799 -0.00038 0.00000 0.00182 0.00191 0.69990 D1 -3.00822 0.00005 0.00000 0.03480 0.03498 -2.97324 D2 -0.13160 0.00020 0.00000 0.04153 0.04175 -0.08985 D3 0.64987 -0.00067 0.00000 -0.01829 -0.01840 0.63147 D4 -2.75668 -0.00052 0.00000 -0.01156 -0.01164 -2.76832 D5 -1.22325 0.00041 0.00000 0.03279 0.03254 -1.19071 D6 1.65338 0.00056 0.00000 0.03951 0.03931 1.69268 D7 -0.65675 0.00142 0.00000 0.04332 0.04323 -0.61352 D8 1.42810 0.00092 0.00000 0.04834 0.04827 1.47637 D9 -2.85960 0.00100 0.00000 0.04633 0.04619 -2.81341 D10 2.98977 0.00015 0.00000 -0.01444 -0.01434 2.97543 D11 -1.20857 -0.00035 0.00000 -0.00942 -0.00930 -1.21786 D12 0.78692 -0.00026 0.00000 -0.01143 -0.01137 0.77554 D13 1.15832 -0.00004 0.00000 0.00347 0.00352 1.16184 D14 -3.04002 -0.00054 0.00000 0.00849 0.00856 -3.03146 D15 -1.04454 -0.00045 0.00000 0.00648 0.00649 -1.03805 D16 1.03711 -0.00177 0.00000 -0.01878 -0.01865 1.01846 D17 2.97749 -0.00119 0.00000 -0.01556 -0.01564 2.96186 D18 -1.20277 -0.00199 0.00000 -0.02708 -0.02688 -1.22965 D19 3.12680 0.00025 0.00000 0.00172 0.00170 3.12850 D20 -1.21600 0.00082 0.00000 0.00494 0.00471 -1.21129 D21 0.88691 0.00002 0.00000 -0.00658 -0.00653 0.88038 D22 -1.08351 0.00044 0.00000 -0.00493 -0.00510 -1.08861 D23 0.85687 0.00102 0.00000 -0.00170 -0.00209 0.85479 D24 2.95979 0.00022 0.00000 -0.01322 -0.01333 2.94646 D25 2.95091 0.00042 0.00000 0.01121 0.01118 2.96209 D26 0.06995 -0.00029 0.00000 0.00298 0.00291 0.07286 D27 -0.60872 0.00057 0.00000 -0.00427 -0.00419 -0.61291 D28 2.79350 -0.00013 0.00000 -0.01251 -0.01246 2.78103 D29 1.14866 0.00063 0.00000 0.02508 0.02508 1.17374 D30 -1.73231 -0.00008 0.00000 0.01684 0.01681 -1.71550 D31 2.73491 0.00027 0.00000 0.03188 0.03180 2.76671 D32 -1.56239 0.00034 0.00000 0.03605 0.03599 -1.52640 D33 0.53563 0.00028 0.00000 0.02908 0.02896 0.56460 D34 -0.80801 0.00019 0.00000 0.01474 0.01467 -0.79334 D35 1.17788 0.00026 0.00000 0.01891 0.01886 1.19674 D36 -3.00728 0.00020 0.00000 0.01194 0.01183 -2.99545 D37 1.01588 -0.00040 0.00000 0.00361 0.00360 1.01947 D38 3.00176 -0.00033 0.00000 0.00779 0.00779 3.00955 D39 -1.18340 -0.00039 0.00000 0.00081 0.00077 -1.18264 D40 -2.95967 0.00094 0.00000 0.00340 0.00339 -2.95627 D41 -1.00621 -0.00087 0.00000 -0.00663 -0.00672 -1.01293 D42 1.24138 -0.00031 0.00000 -0.00768 -0.00769 1.23369 D43 1.20865 0.00138 0.00000 0.00746 0.00747 1.21613 D44 -3.12108 -0.00044 0.00000 -0.00257 -0.00264 -3.12372 D45 -0.87349 0.00012 0.00000 -0.00361 -0.00361 -0.87710 D46 -0.84761 0.00107 0.00000 0.00087 0.00099 -0.84663 D47 1.10584 -0.00075 0.00000 -0.00916 -0.00913 1.09671 D48 -2.92975 -0.00019 0.00000 -0.01020 -0.01010 -2.93985 D49 -0.00191 -0.00032 0.00000 -0.00095 -0.00097 -0.00287 D50 -2.87944 -0.00055 0.00000 -0.00829 -0.00834 -2.88778 D51 2.87999 0.00027 0.00000 0.00772 0.00771 2.88770 D52 0.00246 0.00004 0.00000 0.00037 0.00034 0.00280 D53 -0.51111 0.00002 0.00000 0.01571 0.01568 -0.49543 D54 -2.51748 0.00027 0.00000 0.01872 0.01858 -2.49891 D55 1.69101 0.00105 0.00000 0.02514 0.02497 1.71597 D56 0.07341 0.00007 0.00000 -0.04308 -0.04311 0.03030 D57 -1.97231 -0.00016 0.00000 -0.05849 -0.05847 -2.03077 D58 2.27560 -0.00009 0.00000 -0.05285 -0.05282 2.22279 D59 -2.10660 -0.00056 0.00000 -0.05470 -0.05476 -2.16135 D60 2.13087 -0.00079 0.00000 -0.07010 -0.07011 2.06076 D61 0.09560 -0.00072 0.00000 -0.06446 -0.06446 0.03113 D62 2.14656 0.00000 0.00000 -0.05219 -0.05228 2.09428 D63 0.10085 -0.00023 0.00000 -0.06760 -0.06764 0.03321 D64 -1.93443 -0.00015 0.00000 -0.06196 -0.06199 -1.99641 D65 -1.65696 -0.00037 0.00000 -0.01830 -0.01804 -1.67500 D66 1.87790 -0.00086 0.00000 -0.01558 -0.01573 1.86216 D67 -0.04901 0.00001 0.00000 -0.01787 -0.01770 -0.06671 D68 -2.72357 -0.00028 0.00000 -0.02302 -0.02293 -2.74650 D69 -1.23239 -0.00090 0.00000 -0.02686 -0.02702 -1.25941 D70 3.12389 -0.00004 0.00000 -0.02914 -0.02899 3.09490 D71 0.44933 -0.00032 0.00000 -0.03430 -0.03422 0.41511 D72 0.12667 -0.00031 0.00000 -0.00880 -0.00878 0.11788 D73 -3.04262 -0.00026 0.00000 0.00102 0.00110 -3.04152 D74 -0.01007 -0.00016 0.00000 0.00815 0.00814 -0.00193 D75 -1.87847 0.00065 0.00000 0.03029 0.03037 -1.84810 D76 1.84056 0.00014 0.00000 -0.00717 -0.00735 1.83321 D77 1.82551 -0.00041 0.00000 0.01305 0.01301 1.83852 D78 -0.04289 0.00040 0.00000 0.03519 0.03524 -0.00765 D79 -2.60705 -0.00011 0.00000 -0.00227 -0.00248 -2.60953 D80 -1.82954 0.00000 0.00000 0.02137 0.02140 -1.80814 D81 2.58525 0.00080 0.00000 0.04351 0.04363 2.62887 D82 0.02109 0.00029 0.00000 0.00604 0.00591 0.02700 D83 -1.20104 -0.00058 0.00000 -0.01302 -0.01318 -1.21422 D84 2.50151 -0.00027 0.00000 -0.01543 -0.01573 2.48578 D85 -1.83072 -0.00068 0.00000 -0.03713 -0.03695 -1.86767 D86 1.29221 -0.00030 0.00000 -0.04277 -0.04257 1.24964 D87 0.12171 -0.00076 0.00000 -0.04193 -0.04201 0.07970 D88 -3.03854 -0.00038 0.00000 -0.04756 -0.04763 -3.08617 D89 2.72715 -0.00001 0.00000 -0.00059 -0.00077 2.72638 D90 -0.43310 0.00037 0.00000 -0.00622 -0.00639 -0.43949 D91 -0.15372 0.00061 0.00000 0.03108 0.03109 -0.12264 D92 3.00469 0.00026 0.00000 0.03603 0.03599 3.04068 Item Value Threshold Converged? Maximum Force 0.007787 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.103866 0.001800 NO RMS Displacement 0.022708 0.001200 NO Predicted change in Energy=-8.090000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314942 -1.470560 0.106915 2 6 0 -1.210368 1.260484 0.045869 3 6 0 -2.177839 0.614625 -0.717486 4 6 0 -2.233665 -0.787844 -0.685547 5 1 0 -1.235582 -2.552098 0.026906 6 1 0 -1.038984 2.325653 -0.090813 7 1 0 -2.712521 1.156616 -1.494279 8 1 0 -2.808960 -1.320717 -1.439376 9 6 0 -0.811958 0.688282 1.389587 10 1 0 0.175845 1.051382 1.687269 11 1 0 -1.509456 1.107150 2.127018 12 6 0 -0.894501 -0.867074 1.431697 13 1 0 -1.654494 -1.168772 2.164188 14 1 0 0.041598 -1.310935 1.781638 15 6 0 1.681528 0.873093 -0.322224 16 6 0 0.570766 0.462562 -1.205688 17 6 0 0.492205 -0.931759 -1.159508 18 6 0 1.564765 -1.400100 -0.251665 19 8 0 2.187033 -0.276053 0.301575 20 1 0 0.289051 1.097243 -2.033142 21 1 0 0.158418 -1.578628 -1.957755 22 8 0 2.134606 1.962411 -0.090604 23 8 0 1.901573 -2.515551 0.044278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733727 0.000000 3 C 2.402545 1.391347 0.000000 4 C 1.392174 2.403696 1.403943 0.000000 5 H 1.087393 3.812712 3.386754 2.148569 0.000000 6 H 3.811362 1.087492 2.148797 3.387453 4.883130 7 H 3.379216 2.153905 1.087679 2.159693 4.271991 8 H 2.155356 3.379948 2.159858 1.087739 2.478265 9 C 2.561023 1.513844 2.512134 2.916570 3.540681 10 H 3.328687 2.158589 3.393145 3.849513 4.211176 11 H 3.280738 2.108114 2.963195 3.467853 4.227952 12 C 1.515260 2.558671 2.908845 2.506464 2.220153 13 H 2.106832 3.253583 3.429058 2.932837 2.580126 14 H 2.161106 3.345521 3.857370 3.396682 2.500152 15 C 3.828277 2.940855 3.888155 4.268425 4.512578 16 C 3.002630 2.318516 2.795764 3.114305 3.724293 17 C 2.271545 3.026156 3.117021 2.770509 2.649212 18 C 2.902802 3.855982 4.275885 3.871845 3.040830 19 O 3.705208 3.737467 4.569890 4.558389 4.119480 20 H 3.707594 2.568500 2.837149 3.425444 4.459371 21 H 2.538766 3.734788 3.436091 2.822395 2.613380 22 O 4.870697 3.420552 4.561435 5.196119 5.634959 23 O 3.382588 4.893120 5.198066 4.540684 3.137417 6 7 8 9 10 6 H 0.000000 7 H 2.477315 0.000000 8 H 4.271704 2.479817 0.000000 9 C 2.219033 3.485421 4.003390 0.000000 10 H 2.502230 4.298369 4.930703 1.093714 0.000000 11 H 2.573882 3.816229 4.505821 1.098070 1.742621 12 C 3.540116 3.995229 3.480518 1.558115 2.211658 13 H 4.204151 4.462199 3.787024 2.181403 2.916620 14 H 4.230662 4.940203 4.301245 2.208876 2.368010 15 C 3.092679 4.556508 5.121066 3.030170 2.517327 16 C 2.702841 3.368229 3.828478 2.949294 2.978570 17 C 3.754648 3.839746 3.335762 3.289873 3.483830 18 C 4.548254 5.135763 4.532817 3.564248 3.420282 19 O 4.162935 5.411400 5.392789 3.332816 2.779768 20 H 2.654300 3.050137 3.974514 3.618639 3.722415 21 H 4.490284 3.992325 3.023337 4.157549 4.494826 22 O 3.194310 5.110210 6.085800 3.535055 2.797777 23 O 5.665897 6.094410 5.081140 4.408816 4.289589 11 12 13 14 15 11 H 0.000000 12 C 2.181560 0.000000 13 H 2.280841 1.097795 0.000000 14 H 2.893475 1.093505 1.744501 0.000000 15 C 4.029386 3.569362 4.634706 3.447548 0.000000 16 C 3.981175 3.297081 4.355352 3.514175 1.477443 17 C 4.354888 2.939639 3.963766 2.999526 2.317978 18 C 4.625503 3.027509 4.031561 2.542107 2.277283 19 O 4.348508 3.335015 4.361605 2.804363 1.401855 20 H 4.532291 4.155051 5.150705 4.518086 2.217312 21 H 5.165325 3.619852 4.521619 3.750781 3.317493 22 O 4.350691 4.415753 5.407926 4.312861 1.202306 23 O 5.394154 3.529934 4.353555 2.815852 3.415502 16 17 18 19 20 16 C 0.000000 17 C 1.397295 0.000000 18 C 2.316830 1.481184 0.000000 19 O 2.330174 2.331770 1.398847 0.000000 20 H 1.080214 2.218413 3.322322 3.307443 0.000000 21 H 2.214067 1.080302 2.218203 3.304020 2.680118 22 O 2.436915 3.495176 3.414255 2.273164 2.815677 23 O 3.493225 2.437995 1.202188 2.272233 4.468578 21 22 23 21 H 0.000000 22 O 4.464362 0.000000 23 O 2.815058 4.486050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391148 -1.366873 0.094084 2 6 0 -1.431006 1.366538 0.105862 3 6 0 -2.344036 0.691424 -0.698155 4 6 0 -2.325703 -0.712389 -0.703667 5 1 0 -1.252296 -2.440171 -0.011630 6 1 0 -1.313468 2.442560 0.000974 7 1 0 -2.888076 1.225248 -1.474104 8 1 0 -2.853486 -1.254302 -1.485301 9 6 0 -1.035001 0.780072 1.444130 10 1 0 -0.075409 1.186563 1.776033 11 1 0 -1.771354 1.141540 2.174119 12 6 0 -1.035425 -0.778043 1.444177 13 1 0 -1.795600 -1.139036 2.149138 14 1 0 -0.085646 -1.181232 1.806269 15 6 0 1.485441 1.142180 -0.198482 16 6 0 0.419692 0.697670 -1.120126 17 6 0 0.414554 -0.699591 -1.111774 18 6 0 1.488474 -1.135083 -0.189306 19 8 0 2.036421 0.004856 0.408243 20 1 0 0.124457 1.338722 -1.937897 21 1 0 0.135013 -1.341373 -1.934589 22 8 0 1.874061 2.247214 0.072467 23 8 0 1.877119 -2.238813 0.086356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953960 0.8570276 0.6603948 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9860192170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.011038 -0.002557 0.018848 Ang= -2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679285370 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832670 -0.000301401 0.000089001 2 6 -0.000681790 -0.000178830 -0.000344709 3 6 0.000875315 0.000370536 0.000454810 4 6 0.000615722 -0.000001403 -0.000057635 5 1 -0.000147186 -0.000069211 0.000181594 6 1 0.000002317 -0.000038856 -0.000101483 7 1 -0.000008508 0.000044803 0.000030636 8 1 -0.000038721 0.000019448 0.000054858 9 6 -0.000117589 0.000212791 -0.000112881 10 1 -0.000126161 -0.000139853 0.000053974 11 1 -0.000047770 -0.000016884 -0.000054993 12 6 0.000429782 -0.000096548 -0.000209075 13 1 0.000049283 -0.000076548 -0.000008091 14 1 0.000042582 0.000009602 0.000011557 15 6 0.000175123 0.000033051 -0.000047927 16 6 -0.000185496 0.000336653 -0.000047649 17 6 0.000321981 0.000377801 -0.000238073 18 6 -0.000033068 -0.000102056 0.000336243 19 8 -0.000126636 -0.000061863 -0.000107061 20 1 -0.000062467 -0.000193745 0.000108775 21 1 -0.000071956 -0.000109730 0.000139948 22 8 -0.000066697 -0.000152718 0.000002147 23 8 0.000034610 0.000134961 -0.000133967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875315 RMS 0.000245005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941482 RMS 0.000104706 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03394 0.00100 0.00212 0.00429 0.00768 Eigenvalues --- 0.01010 0.01148 0.01304 0.01570 0.01586 Eigenvalues --- 0.01765 0.02460 0.02621 0.02993 0.03079 Eigenvalues --- 0.03338 0.03713 0.03813 0.04001 0.04102 Eigenvalues --- 0.04210 0.04487 0.04791 0.04928 0.05028 Eigenvalues --- 0.05859 0.06038 0.06462 0.06800 0.07237 Eigenvalues --- 0.07976 0.09030 0.10252 0.10479 0.11011 Eigenvalues --- 0.13801 0.14629 0.14880 0.17751 0.18913 Eigenvalues --- 0.20714 0.21352 0.22171 0.23330 0.25816 Eigenvalues --- 0.26303 0.29080 0.29623 0.30008 0.31712 Eigenvalues --- 0.33404 0.33894 0.34094 0.34320 0.34334 Eigenvalues --- 0.34747 0.35902 0.36033 0.36467 0.38290 Eigenvalues --- 0.54051 0.93328 0.944101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D4 D27 1 0.60807 0.49992 -0.14807 -0.13019 0.12713 D28 D33 D79 D81 A51 1 0.12031 -0.11919 -0.11730 0.11361 0.11244 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06090 -0.07885 0.00020 -0.03394 2 R2 0.00263 -0.00855 0.00010 0.00100 3 R3 0.02246 -0.00605 -0.00023 0.00212 4 R4 -0.44194 0.60807 0.00000 0.00429 5 R5 0.06219 -0.04754 0.00004 0.00768 6 R6 0.00258 0.00074 0.00002 0.01010 7 R7 0.02331 -0.01789 -0.00017 0.01148 8 R8 -0.49539 0.49992 0.00006 0.01304 9 R9 -0.03768 0.05628 0.00006 0.01570 10 R10 -0.00056 0.00040 -0.00005 0.01586 11 R11 -0.00059 0.00150 -0.00007 0.01765 12 R12 0.00964 0.00674 -0.00011 0.02460 13 R13 -0.00219 0.00106 -0.00001 0.02621 14 R14 0.00067 0.00791 -0.00003 0.02993 15 R15 0.06723 0.00822 -0.00005 0.03079 16 R16 -0.00182 0.00212 -0.00014 0.03338 17 R17 0.00100 -0.00305 0.00004 0.03713 18 R18 0.01975 -0.00201 -0.00008 0.03813 19 R19 -0.00324 -0.00995 -0.00019 0.04001 20 R20 -0.00219 0.00018 -0.00004 0.04102 21 R21 0.07294 -0.07452 -0.00011 0.04210 22 R22 0.01193 -0.00589 0.00001 0.04487 23 R23 0.01961 -0.00829 0.00003 0.04791 24 R24 0.00698 -0.00293 0.00021 0.04928 25 R25 -0.00061 0.01002 -0.00028 0.05028 26 R26 -0.00214 0.00026 -0.00032 0.05859 27 A1 -0.02089 0.02606 0.00015 0.06038 28 A2 -0.02386 0.02583 0.00004 0.06462 29 A3 0.02243 -0.04903 -0.00011 0.06800 30 A4 -0.01925 0.02402 0.00011 0.07237 31 A5 0.05571 -0.08125 0.00004 0.07976 32 A6 0.06476 -0.03860 0.00015 0.09030 33 A7 -0.01930 0.00090 0.00018 0.10252 34 A8 -0.02738 0.02799 0.00005 0.10479 35 A9 0.03294 -0.05596 0.00007 0.11011 36 A10 -0.01329 0.01660 0.00015 0.13801 37 A11 0.04354 -0.01743 0.00008 0.14629 38 A12 0.06632 -0.03432 0.00015 0.14880 39 A13 -0.02078 0.02134 0.00023 0.17751 40 A14 0.00950 -0.00091 -0.00005 0.18913 41 A15 0.02476 -0.01831 0.00028 0.20714 42 A16 -0.02070 0.01925 0.00012 0.21352 43 A17 0.01110 -0.00667 -0.00001 0.22171 44 A18 0.02459 -0.01738 0.00025 0.23330 45 A19 0.00090 -0.00639 -0.00033 0.25816 46 A20 0.00161 -0.00652 -0.00070 0.26303 47 A21 -0.01253 0.01155 0.00014 0.29080 48 A22 0.00955 -0.00094 -0.00011 0.29623 49 A23 -0.00665 0.00889 -0.00009 0.30008 50 A24 0.00937 -0.00841 0.00003 0.31712 51 A25 -0.06064 0.06141 0.00004 0.33404 52 A26 -0.02293 0.02295 -0.00004 0.33894 53 A27 0.01270 -0.00894 0.00001 0.34094 54 A28 -0.00185 -0.00280 0.00002 0.34320 55 A29 0.00613 -0.01430 -0.00002 0.34334 56 A30 0.00498 0.00372 0.00000 0.34747 57 A31 0.00343 -0.00352 -0.00021 0.35902 58 A32 0.00709 -0.01041 0.00001 0.36033 59 A33 -0.00703 0.00445 0.00005 0.36467 60 A34 0.00004 0.00666 -0.00051 0.38290 61 A35 0.03101 -0.04499 0.00011 0.54051 62 A36 0.01950 0.01526 -0.00001 0.93328 63 A37 0.10117 -0.09359 -0.00023 0.94410 64 A38 -0.01069 0.02196 0.000001000.00000 65 A39 -0.01589 -0.02202 0.000001000.00000 66 A40 -0.05251 0.06194 0.000001000.00000 67 A41 0.01077 -0.05359 0.000001000.00000 68 A42 0.03970 -0.01077 0.000001000.00000 69 A43 0.10037 -0.04385 0.000001000.00000 70 A44 -0.01477 0.00291 0.000001000.00000 71 A45 -0.05868 0.04607 0.000001000.00000 72 A46 -0.00943 0.01058 0.000001000.00000 73 A47 0.00900 -0.00146 0.000001000.00000 74 A48 -0.00713 0.00798 0.000001000.00000 75 A49 -0.00179 -0.00656 0.000001000.00000 76 A50 0.01288 -0.00731 0.000001000.00000 77 A51 -0.10420 0.11244 0.000001000.00000 78 D1 -0.04430 0.08028 0.000001000.00000 79 D2 0.02425 0.05695 0.000001000.00000 80 D3 0.11324 -0.10686 0.000001000.00000 81 D4 0.18179 -0.13019 0.000001000.00000 82 D5 0.02986 -0.03863 0.000001000.00000 83 D6 0.09840 -0.06196 0.000001000.00000 84 D7 -0.11657 0.10361 0.000001000.00000 85 D8 -0.11402 0.09347 0.000001000.00000 86 D9 -0.10391 0.08304 0.000001000.00000 87 D10 0.03597 -0.07766 0.000001000.00000 88 D11 0.03853 -0.08780 0.000001000.00000 89 D12 0.04863 -0.09823 0.000001000.00000 90 D13 -0.05801 0.03001 0.000001000.00000 91 D14 -0.05545 0.01987 0.000001000.00000 92 D15 -0.04535 0.00944 0.000001000.00000 93 D16 0.00426 0.01044 0.000001000.00000 94 D17 0.00727 -0.00658 0.000001000.00000 95 D18 0.02250 -0.00585 0.000001000.00000 96 D19 -0.00180 0.01122 0.000001000.00000 97 D20 0.00121 -0.00580 0.000001000.00000 98 D21 0.01644 -0.00507 0.000001000.00000 99 D22 0.00957 0.00443 0.000001000.00000 100 D23 0.01258 -0.01259 0.000001000.00000 101 D24 0.02781 -0.01186 0.000001000.00000 102 D25 0.03943 0.00537 0.000001000.00000 103 D26 -0.02396 -0.00146 0.000001000.00000 104 D27 -0.11896 0.12713 0.000001000.00000 105 D28 -0.18235 0.12031 0.000001000.00000 106 D29 -0.02731 0.05921 0.000001000.00000 107 D30 -0.09070 0.05238 0.000001000.00000 108 D31 0.08689 -0.10347 0.000001000.00000 109 D32 0.09947 -0.11130 0.000001000.00000 110 D33 0.10476 -0.11919 0.000001000.00000 111 D34 -0.06732 0.01016 0.000001000.00000 112 D35 -0.05474 0.00233 0.000001000.00000 113 D36 -0.04945 -0.00556 0.000001000.00000 114 D37 0.01492 -0.02388 0.000001000.00000 115 D38 0.02749 -0.03171 0.000001000.00000 116 D39 0.03279 -0.03960 0.000001000.00000 117 D40 -0.01488 -0.01081 0.000001000.00000 118 D41 -0.00907 0.00029 0.000001000.00000 119 D42 -0.02143 0.03437 0.000001000.00000 120 D43 -0.01025 0.00383 0.000001000.00000 121 D44 -0.00444 0.01493 0.000001000.00000 122 D45 -0.01680 0.04901 0.000001000.00000 123 D46 -0.02380 -0.00056 0.000001000.00000 124 D47 -0.01799 0.01054 0.000001000.00000 125 D48 -0.03035 0.04462 0.000001000.00000 126 D49 0.00885 -0.01399 0.000001000.00000 127 D50 -0.05730 0.00762 0.000001000.00000 128 D51 0.06969 -0.00466 0.000001000.00000 129 D52 0.00355 0.01694 0.000001000.00000 130 D53 0.05142 -0.03014 0.000001000.00000 131 D54 0.04391 -0.01895 0.000001000.00000 132 D55 0.03040 -0.01299 0.000001000.00000 133 D56 0.00869 0.00303 0.000001000.00000 134 D57 0.00296 0.00947 0.000001000.00000 135 D58 -0.00791 0.02038 0.000001000.00000 136 D59 0.02275 -0.00468 0.000001000.00000 137 D60 0.01703 0.00176 0.000001000.00000 138 D61 0.00615 0.01267 0.000001000.00000 139 D62 0.00914 -0.00352 0.000001000.00000 140 D63 0.00342 0.00291 0.000001000.00000 141 D64 -0.00746 0.01383 0.000001000.00000 142 D65 0.07029 -0.06373 0.000001000.00000 143 D66 0.04726 0.03332 0.000001000.00000 144 D67 0.01687 0.02817 0.000001000.00000 145 D68 0.18008 -0.10717 0.000001000.00000 146 D69 0.04152 -0.00758 0.000001000.00000 147 D70 0.01113 -0.01273 0.000001000.00000 148 D71 0.17435 -0.14807 0.000001000.00000 149 D72 -0.02488 -0.04347 0.000001000.00000 150 D73 -0.01988 -0.00707 0.000001000.00000 151 D74 0.00315 -0.00175 0.000001000.00000 152 D75 -0.03983 0.03112 0.000001000.00000 153 D76 0.11652 -0.08178 0.000001000.00000 154 D77 0.04161 -0.03727 0.000001000.00000 155 D78 -0.00138 -0.00439 0.000001000.00000 156 D79 0.15498 -0.11730 0.000001000.00000 157 D80 -0.12305 0.08074 0.000001000.00000 158 D81 -0.16604 0.11361 0.000001000.00000 159 D82 -0.00968 0.00071 0.000001000.00000 160 D83 -0.03996 0.05882 0.000001000.00000 161 D84 0.14259 -0.08658 0.000001000.00000 162 D85 -0.03761 0.04042 0.000001000.00000 163 D86 -0.03386 0.03816 0.000001000.00000 164 D87 -0.01454 -0.02127 0.000001000.00000 165 D88 -0.01079 -0.02353 0.000001000.00000 166 D89 -0.17574 0.09546 0.000001000.00000 167 D90 -0.17199 0.09320 0.000001000.00000 168 D91 0.02372 0.04003 0.000001000.00000 169 D92 0.02047 0.04182 0.000001000.00000 RFO step: Lambda0=1.170257895D-06 Lambda=-5.07449945D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00929094 RMS(Int)= 0.00006319 Iteration 2 RMS(Cart)= 0.00006907 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63083 -0.00033 0.00000 -0.00266 -0.00264 2.62818 R2 2.05488 0.00004 0.00000 0.00005 0.00005 2.05493 R3 2.86343 -0.00012 0.00000 -0.00118 -0.00117 2.86226 R4 4.29260 0.00015 0.00000 0.03520 0.03520 4.32780 R5 2.62926 -0.00094 0.00000 -0.00137 -0.00136 2.62791 R6 2.05506 -0.00002 0.00000 -0.00009 -0.00009 2.05498 R7 2.86075 -0.00002 0.00000 0.00053 0.00055 2.86130 R8 4.38136 -0.00015 0.00000 -0.04356 -0.04356 4.33780 R9 2.65307 0.00017 0.00000 0.00050 0.00054 2.65361 R10 2.05541 0.00000 0.00000 0.00005 0.00005 2.05547 R11 2.05553 -0.00003 0.00000 -0.00001 -0.00001 2.05552 R12 2.06682 -0.00009 0.00000 -0.00024 -0.00022 2.06661 R13 2.07505 -0.00001 0.00000 -0.00024 -0.00024 2.07481 R14 2.94441 0.00016 0.00000 0.00105 0.00103 2.94544 R15 7.03435 -0.00003 0.00000 0.02169 0.02164 7.05599 R16 2.07453 -0.00002 0.00000 0.00014 0.00014 2.07467 R17 2.06642 0.00004 0.00000 0.00005 0.00005 2.06648 R18 2.79196 -0.00001 0.00000 0.00333 0.00334 2.79530 R19 2.64912 -0.00004 0.00000 -0.00277 -0.00278 2.64635 R20 2.27203 -0.00016 0.00000 -0.00023 -0.00023 2.27180 R21 2.64051 -0.00004 0.00000 -0.00023 -0.00023 2.64027 R22 2.04131 -0.00016 0.00000 -0.00044 -0.00041 2.04089 R23 2.79903 0.00001 0.00000 -0.00314 -0.00314 2.79589 R24 2.04147 -0.00001 0.00000 -0.00026 -0.00026 2.04121 R25 2.64344 -0.00015 0.00000 0.00211 0.00210 2.64554 R26 2.27181 -0.00015 0.00000 -0.00008 -0.00008 2.27172 A1 2.08752 0.00013 0.00000 0.00177 0.00177 2.08929 A2 2.07770 -0.00003 0.00000 0.00411 0.00398 2.08168 A3 1.66226 -0.00022 0.00000 -0.00834 -0.00831 1.65394 A4 2.02663 -0.00006 0.00000 0.00102 0.00101 2.02764 A5 1.70806 0.00015 0.00000 0.00415 0.00415 1.71221 A6 1.74388 -0.00002 0.00000 -0.01109 -0.01106 1.73281 A7 2.08897 0.00000 0.00000 -0.00009 -0.00009 2.08888 A8 2.08809 -0.00003 0.00000 -0.00504 -0.00514 2.08295 A9 1.64914 -0.00009 0.00000 0.00471 0.00473 1.65387 A10 2.02674 0.00006 0.00000 0.00023 0.00024 2.02697 A11 1.71952 -0.00002 0.00000 -0.00450 -0.00450 1.71501 A12 1.71821 0.00005 0.00000 0.01138 0.01140 1.72962 A13 2.07017 0.00018 0.00000 -0.00055 -0.00056 2.06962 A14 2.09710 -0.00013 0.00000 0.00068 0.00069 2.09778 A15 2.08803 -0.00003 0.00000 -0.00041 -0.00040 2.08763 A16 2.06757 0.00005 0.00000 0.00229 0.00229 2.06986 A17 2.09818 0.00000 0.00000 -0.00083 -0.00083 2.09735 A18 2.08822 -0.00002 0.00000 -0.00075 -0.00075 2.08747 A19 1.93242 0.00003 0.00000 0.00182 0.00189 1.93431 A20 1.85954 -0.00002 0.00000 -0.00237 -0.00234 1.85719 A21 1.96856 0.00005 0.00000 0.00111 0.00099 1.96955 A22 1.83824 0.00002 0.00000 0.00151 0.00148 1.83972 A23 1.95184 -0.00006 0.00000 -0.00214 -0.00213 1.94971 A24 1.90602 -0.00001 0.00000 0.00006 0.00010 1.90612 A25 1.32794 -0.00006 0.00000 -0.01271 -0.01270 1.31525 A26 1.96995 -0.00006 0.00000 0.00003 -0.00006 1.96989 A27 1.85648 -0.00005 0.00000 0.00163 0.00165 1.85813 A28 1.93442 0.00007 0.00000 -0.00065 -0.00061 1.93381 A29 1.90609 -0.00001 0.00000 0.00031 0.00034 1.90643 A30 1.94818 0.00007 0.00000 0.00037 0.00038 1.94856 A31 1.84165 -0.00002 0.00000 -0.00173 -0.00174 1.83991 A32 1.88537 0.00000 0.00000 0.00064 0.00064 1.88601 A33 2.27873 0.00002 0.00000 -0.00191 -0.00191 2.27681 A34 2.11892 -0.00002 0.00000 0.00125 0.00125 2.12017 A35 1.73062 0.00004 0.00000 0.00140 0.00139 1.73201 A36 1.85708 0.00000 0.00000 0.00859 0.00857 1.86565 A37 1.58174 -0.00001 0.00000 0.00390 0.00395 1.58569 A38 1.87526 -0.00006 0.00000 -0.00269 -0.00269 1.87256 A39 2.08387 0.00004 0.00000 -0.00032 -0.00037 2.08350 A40 2.21050 0.00000 0.00000 -0.00403 -0.00409 2.20640 A41 1.87533 0.00002 0.00000 -0.00722 -0.00724 1.86809 A42 1.73085 -0.00004 0.00000 -0.00101 -0.00101 1.72985 A43 1.59492 -0.00005 0.00000 -0.00651 -0.00648 1.58844 A44 1.87032 0.00005 0.00000 0.00266 0.00265 1.87297 A45 2.20243 0.00002 0.00000 0.00439 0.00432 2.20675 A46 2.07979 -0.00003 0.00000 0.00108 0.00103 2.08082 A47 1.88646 -0.00005 0.00000 -0.00088 -0.00088 1.88558 A48 2.27462 0.00001 0.00000 0.00205 0.00205 2.27666 A49 2.12185 0.00003 0.00000 -0.00110 -0.00111 2.12075 A50 1.89895 0.00006 0.00000 0.00016 0.00015 1.89910 A51 0.69990 0.00000 0.00000 -0.00128 -0.00128 0.69863 D1 -2.97324 -0.00007 0.00000 0.00761 0.00759 -2.96565 D2 -0.08985 0.00001 0.00000 0.01061 0.01061 -0.07924 D3 0.63147 -0.00015 0.00000 -0.00911 -0.00915 0.62233 D4 -2.76832 -0.00007 0.00000 -0.00611 -0.00613 -2.77445 D5 -1.19071 0.00000 0.00000 0.00784 0.00782 -1.18289 D6 1.69268 0.00009 0.00000 0.01084 0.01084 1.70352 D7 -0.61352 0.00027 0.00000 0.02479 0.02479 -0.58873 D8 1.47637 0.00019 0.00000 0.02626 0.02626 1.50263 D9 -2.81341 0.00017 0.00000 0.02480 0.02481 -2.78860 D10 2.97543 0.00015 0.00000 0.00848 0.00847 2.98390 D11 -1.21786 0.00006 0.00000 0.00995 0.00994 -1.20793 D12 0.77554 0.00004 0.00000 0.00849 0.00849 0.78403 D13 1.16184 0.00000 0.00000 0.00947 0.00944 1.17128 D14 -3.03146 -0.00008 0.00000 0.01093 0.01091 -3.02055 D15 -1.03805 -0.00010 0.00000 0.00947 0.00947 -1.02859 D16 1.01846 -0.00013 0.00000 0.00058 0.00060 1.01906 D17 2.96186 -0.00008 0.00000 0.00093 0.00096 2.96281 D18 -1.22965 -0.00013 0.00000 0.00061 0.00061 -1.22904 D19 3.12850 -0.00001 0.00000 0.00139 0.00139 3.12989 D20 -1.21129 0.00003 0.00000 0.00174 0.00175 -1.20954 D21 0.88038 -0.00001 0.00000 0.00142 0.00140 0.88179 D22 -1.08861 -0.00003 0.00000 0.00081 0.00079 -1.08783 D23 0.85479 0.00001 0.00000 0.00116 0.00114 0.85593 D24 2.94646 -0.00004 0.00000 0.00084 0.00080 2.94726 D25 2.96209 0.00001 0.00000 0.00546 0.00548 2.96757 D26 0.07286 -0.00006 0.00000 0.00675 0.00675 0.07961 D27 -0.61291 0.00010 0.00000 -0.00717 -0.00714 -0.62006 D28 2.78103 0.00002 0.00000 -0.00589 -0.00587 2.77516 D29 1.17374 0.00009 0.00000 0.00791 0.00792 1.18166 D30 -1.71550 0.00002 0.00000 0.00920 0.00919 -1.70631 D31 2.76671 -0.00007 0.00000 0.02190 0.02187 2.78858 D32 -1.52640 -0.00004 0.00000 0.02327 0.02327 -1.50313 D33 0.56460 -0.00004 0.00000 0.02245 0.02243 0.58703 D34 -0.79334 0.00000 0.00000 0.00968 0.00967 -0.78367 D35 1.19674 0.00002 0.00000 0.01106 0.01107 1.20780 D36 -2.99545 0.00002 0.00000 0.01023 0.01023 -2.98522 D37 1.01947 0.00002 0.00000 0.01075 0.01076 1.03024 D38 3.00955 0.00004 0.00000 0.01212 0.01216 3.02171 D39 -1.18264 0.00004 0.00000 0.01129 0.01132 -1.17131 D40 -2.95627 0.00004 0.00000 0.00139 0.00138 -2.95490 D41 -1.01293 0.00000 0.00000 0.00149 0.00148 -1.01145 D42 1.23369 -0.00001 0.00000 0.00082 0.00083 1.23452 D43 1.21613 0.00007 0.00000 0.00126 0.00125 1.21737 D44 -3.12372 0.00002 0.00000 0.00136 0.00135 -3.12237 D45 -0.87710 0.00002 0.00000 0.00069 0.00070 -0.87640 D46 -0.84663 0.00000 0.00000 -0.00070 -0.00071 -0.84734 D47 1.09671 -0.00004 0.00000 -0.00060 -0.00060 1.09611 D48 -2.93985 -0.00005 0.00000 -0.00127 -0.00125 -2.94110 D49 -0.00287 0.00001 0.00000 0.00135 0.00135 -0.00153 D50 -2.88778 -0.00007 0.00000 -0.00161 -0.00163 -2.88941 D51 2.88770 0.00007 0.00000 0.00023 0.00024 2.88794 D52 0.00280 -0.00001 0.00000 -0.00273 -0.00274 0.00006 D53 -0.49543 0.00001 0.00000 0.00453 0.00459 -0.49084 D54 -2.49891 0.00001 0.00000 0.00562 0.00563 -2.49328 D55 1.71597 0.00005 0.00000 0.00577 0.00574 1.72171 D56 0.03030 -0.00010 0.00000 -0.02943 -0.02943 0.00087 D57 -2.03077 0.00001 0.00000 -0.03170 -0.03169 -2.06246 D58 2.22279 0.00000 0.00000 -0.02999 -0.02999 2.19280 D59 -2.16135 -0.00013 0.00000 -0.03104 -0.03105 -2.19240 D60 2.06076 -0.00002 0.00000 -0.03330 -0.03330 2.02746 D61 0.03113 -0.00002 0.00000 -0.03159 -0.03161 -0.00047 D62 2.09428 -0.00010 0.00000 -0.03167 -0.03168 2.06260 D63 0.03321 0.00001 0.00000 -0.03393 -0.03393 -0.00072 D64 -1.99641 0.00000 0.00000 -0.03222 -0.03224 -2.02865 D65 -1.67500 -0.00008 0.00000 0.00890 0.00894 -1.66605 D66 1.86216 -0.00002 0.00000 0.00443 0.00441 1.86658 D67 -0.06671 -0.00003 0.00000 -0.00468 -0.00467 -0.07138 D68 -2.74650 0.00001 0.00000 0.00974 0.00976 -2.73674 D69 -1.25941 0.00001 0.00000 0.00571 0.00569 -1.25373 D70 3.09490 0.00000 0.00000 -0.00340 -0.00340 3.09150 D71 0.41511 0.00003 0.00000 0.01102 0.01104 0.42615 D72 0.11788 0.00001 0.00000 0.00263 0.00263 0.12051 D73 -3.04152 -0.00001 0.00000 0.00145 0.00145 -3.04008 D74 -0.00193 -0.00001 0.00000 -0.00236 -0.00235 -0.00427 D75 -1.84810 0.00001 0.00000 0.00064 0.00066 -1.84744 D76 1.83321 -0.00005 0.00000 -0.01490 -0.01492 1.81829 D77 1.83852 0.00002 0.00000 0.00165 0.00163 1.84015 D78 -0.00765 0.00003 0.00000 0.00465 0.00464 -0.00301 D79 -2.60953 -0.00002 0.00000 -0.01090 -0.01094 -2.62047 D80 -1.80814 0.00000 0.00000 -0.01281 -0.01280 -1.82094 D81 2.62887 0.00001 0.00000 -0.00982 -0.00979 2.61909 D82 0.02700 -0.00004 0.00000 -0.02536 -0.02537 0.00163 D83 -1.21422 -0.00011 0.00000 -0.00309 -0.00313 -1.21735 D84 2.48578 -0.00006 0.00000 0.01366 0.01360 2.49938 D85 -1.86767 -0.00006 0.00000 0.00420 0.00423 -1.86344 D86 1.24964 0.00002 0.00000 0.00736 0.00738 1.25703 D87 0.07970 -0.00003 0.00000 -0.00326 -0.00326 0.07643 D88 -3.08617 0.00004 0.00000 -0.00010 -0.00011 -3.08628 D89 2.72638 0.00003 0.00000 0.01215 0.01214 2.73852 D90 -0.43949 0.00011 0.00000 0.01531 0.01530 -0.42419 D91 -0.12264 0.00001 0.00000 0.00031 0.00031 -0.12233 D92 3.04068 -0.00005 0.00000 -0.00257 -0.00256 3.03812 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.037102 0.001800 NO RMS Displacement 0.009289 0.001200 NO Predicted change in Energy=-2.535742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326162 -1.474048 0.114959 2 6 0 -1.198274 1.256991 0.037844 3 6 0 -2.170018 0.614774 -0.721838 4 6 0 -2.236272 -0.787310 -0.681498 5 1 0 -1.250197 -2.555958 0.036304 6 1 0 -1.022101 2.321022 -0.101223 7 1 0 -2.699732 1.155622 -1.502860 8 1 0 -2.816714 -1.319622 -1.431762 9 6 0 -0.816542 0.688611 1.388337 10 1 0 0.164526 1.056351 1.701760 11 1 0 -1.529090 1.104728 2.112627 12 6 0 -0.890036 -0.867687 1.432629 13 1 0 -1.636014 -1.173402 2.177863 14 1 0 0.053474 -1.306632 1.768683 15 6 0 1.678384 0.873540 -0.315793 16 6 0 0.565205 0.465996 -1.200553 17 6 0 0.494332 -0.928874 -1.163118 18 6 0 1.565656 -1.400046 -0.257992 19 8 0 2.185511 -0.276489 0.301730 20 1 0 0.288197 1.100030 -2.029804 21 1 0 0.153605 -1.575519 -1.958421 22 8 0 2.128878 1.962980 -0.080378 23 8 0 1.907504 -2.515646 0.031357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735119 0.000000 3 C 2.403227 1.390628 0.000000 4 C 1.390774 2.402928 1.404228 0.000000 5 H 1.087422 3.813303 3.387387 2.148418 0.000000 6 H 3.813364 1.087446 2.148060 3.387132 4.884248 7 H 3.379230 2.153699 1.087708 2.159726 4.271534 8 H 2.153587 3.379056 2.159651 1.087733 2.477443 9 C 2.560918 1.514135 2.508025 2.911734 3.541649 10 H 3.338115 2.160116 3.393953 3.852641 4.221844 11 H 3.268325 2.106502 2.947039 3.447761 4.217763 12 C 1.514640 2.560213 2.911661 2.507657 2.220293 13 H 2.107599 3.267738 3.448333 2.947087 2.578098 14 H 2.160145 3.336891 3.852066 3.393526 2.502301 15 C 3.837188 2.923568 3.878405 4.268102 4.523496 16 C 3.011912 2.295465 2.780782 3.112631 3.736002 17 C 2.290173 3.014172 3.110681 2.776364 2.670093 18 C 2.916706 3.845344 4.269649 3.874204 3.058067 19 O 3.714953 3.724405 4.562091 4.558491 4.131648 20 H 3.719145 2.551352 2.826494 3.428254 4.472327 21 H 2.549296 3.719646 3.424287 2.821936 2.628850 22 O 4.877357 3.403283 4.550784 5.194225 5.643807 23 O 3.398309 4.886582 5.195480 4.546008 3.157962 6 7 8 9 10 6 H 0.000000 7 H 2.477334 0.000000 8 H 4.271446 2.479026 0.000000 9 C 2.219416 3.481884 3.998330 0.000000 10 H 2.501645 4.299234 4.934775 1.093600 0.000000 11 H 2.576343 3.800623 4.483095 1.097941 1.743413 12 C 3.540905 3.998233 3.481532 1.558662 2.210533 13 H 4.216886 4.483700 3.800635 2.182196 2.905240 14 H 4.220579 4.934149 4.298953 2.209657 2.366538 15 C 3.071459 4.544952 5.124573 3.027030 2.528974 16 C 2.677534 3.350640 3.831353 2.942980 2.988727 17 C 3.740189 3.829176 3.344828 3.293110 3.501060 18 C 4.535130 5.125881 4.537550 3.570399 3.440593 19 O 4.147073 5.401211 5.395866 3.335334 2.796592 20 H 2.631943 3.034547 3.981562 3.615715 3.733868 21 H 4.473757 3.975953 3.027482 4.155509 4.508192 22 O 3.171324 5.098112 6.087740 3.529396 2.802975 23 O 5.656282 6.087582 5.088165 4.419172 4.311309 11 12 13 14 15 11 H 0.000000 12 C 2.182019 0.000000 13 H 2.281571 1.097870 0.000000 14 H 2.904731 1.093534 1.743430 0.000000 15 C 4.029710 3.561689 4.625314 3.426153 0.000000 16 C 3.971299 3.290910 4.352780 3.495776 1.479209 17 C 4.354341 2.942469 3.969928 2.988732 2.317032 18 C 4.633700 3.028535 4.029324 2.530382 2.277113 19 O 4.357220 3.329780 4.350676 2.785449 1.400386 20 H 4.523526 4.153141 5.155147 4.502846 2.218501 21 H 5.156416 3.617932 4.524742 3.738133 3.319799 22 O 4.350471 4.406325 5.395457 4.291467 1.202183 23 O 5.408232 3.536320 4.354954 2.813795 3.414615 16 17 18 19 20 16 C 0.000000 17 C 1.397172 0.000000 18 C 2.317636 1.479524 0.000000 19 O 2.330994 2.330552 1.399960 0.000000 20 H 1.079995 2.215872 3.319879 3.306154 0.000000 21 H 2.216205 1.080162 2.217236 3.305209 2.679883 22 O 2.437380 3.493835 3.414484 2.272539 2.816567 23 O 3.494218 2.437555 1.202143 2.272491 4.465832 21 22 23 21 H 0.000000 22 O 4.466511 0.000000 23 O 2.814111 4.485486 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402921 -1.370244 0.105493 2 6 0 -1.417849 1.364812 0.094325 3 6 0 -2.335661 0.691249 -0.704286 4 6 0 -2.328612 -0.712946 -0.697818 5 1 0 -1.267960 -2.444473 0.003988 6 1 0 -1.294903 2.439661 -0.015781 7 1 0 -2.874254 1.222425 -1.485874 8 1 0 -2.861824 -1.256544 -1.474574 9 6 0 -1.039263 0.784603 1.440667 10 1 0 -0.086863 1.195453 1.787220 11 1 0 -1.790081 1.145193 2.156014 12 6 0 -1.031380 -0.774025 1.447363 13 1 0 -1.777896 -1.136323 2.166232 14 1 0 -0.074351 -1.171032 1.797073 15 6 0 1.482754 1.141054 -0.194963 16 6 0 0.414350 0.697409 -1.116781 17 6 0 0.416476 -0.699757 -1.113168 18 6 0 1.489085 -1.136048 -0.192217 19 8 0 2.034964 0.004494 0.408673 20 1 0 0.124269 1.336003 -1.938024 21 1 0 0.129707 -1.343867 -1.931482 22 8 0 1.869184 2.246539 0.076733 23 8 0 1.882387 -2.238926 0.080035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955069 0.8579624 0.6608661 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1940892572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000605 0.000008 0.000066 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679309130 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117926 0.000017451 0.000313808 2 6 -0.000123764 0.000236419 0.000136939 3 6 -0.000080039 -0.000306988 -0.000091771 4 6 -0.000134097 0.000230793 -0.000370093 5 1 -0.000157510 -0.000019263 0.000129061 6 1 -0.000051039 0.000016578 0.000022348 7 1 -0.000013194 0.000000934 0.000015686 8 1 -0.000004414 0.000013768 -0.000005664 9 6 -0.000010338 -0.000063377 0.000077971 10 1 -0.000033647 -0.000056075 -0.000034469 11 1 0.000006529 -0.000032752 0.000038727 12 6 0.000305831 -0.000024131 -0.000060630 13 1 -0.000031762 0.000006080 -0.000027933 14 1 -0.000006820 -0.000001484 0.000049195 15 6 0.000079682 0.000096979 -0.000067410 16 6 0.000101349 -0.000160142 0.000016734 17 6 0.000244653 -0.000214872 -0.000137343 18 6 0.000032402 0.000084014 -0.000028841 19 8 0.000003015 0.000041601 0.000016518 20 1 0.000043545 0.000085747 0.000000585 21 1 -0.000011495 0.000067678 -0.000004088 22 8 -0.000004228 -0.000031281 -0.000006324 23 8 -0.000036732 0.000012321 0.000016993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370093 RMS 0.000113911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292153 RMS 0.000053684 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03381 0.00070 0.00156 0.00436 0.00771 Eigenvalues --- 0.01058 0.01177 0.01304 0.01564 0.01577 Eigenvalues --- 0.01760 0.02430 0.02620 0.02990 0.03089 Eigenvalues --- 0.03339 0.03688 0.03811 0.03992 0.04095 Eigenvalues --- 0.04192 0.04491 0.04790 0.04897 0.05007 Eigenvalues --- 0.05845 0.06035 0.06468 0.06801 0.07240 Eigenvalues --- 0.07964 0.09026 0.10259 0.10474 0.11017 Eigenvalues --- 0.13806 0.14633 0.14881 0.17754 0.18927 Eigenvalues --- 0.20712 0.21353 0.22172 0.23338 0.25860 Eigenvalues --- 0.26315 0.29091 0.29624 0.30013 0.31710 Eigenvalues --- 0.33404 0.33895 0.34094 0.34320 0.34335 Eigenvalues --- 0.34748 0.35911 0.36055 0.36517 0.38533 Eigenvalues --- 0.54068 0.93328 0.944111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D4 D27 1 0.61359 0.50262 -0.13888 -0.13130 0.12623 D79 D28 D7 D33 D3 1 -0.11912 0.11853 0.11464 -0.11324 -0.11307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06154 -0.07728 0.00025 -0.03381 2 R2 0.00262 -0.00843 -0.00002 0.00070 3 R3 0.02268 -0.00608 -0.00003 0.00156 4 R4 -0.45034 0.61359 0.00000 0.00436 5 R5 0.06247 -0.04854 0.00001 0.00771 6 R6 0.00261 0.00076 -0.00002 0.01058 7 R7 0.02356 -0.01807 0.00009 0.01177 8 R8 -0.48498 0.50262 0.00003 0.01304 9 R9 -0.03802 0.05714 -0.00010 0.01564 10 R10 -0.00057 0.00044 -0.00003 0.01577 11 R11 -0.00059 0.00154 0.00001 0.01760 12 R12 0.00975 0.00716 -0.00009 0.02430 13 R13 -0.00214 0.00098 0.00002 0.02620 14 R14 0.00048 0.00760 -0.00004 0.02990 15 R15 0.06128 0.04416 0.00003 0.03089 16 R16 -0.00186 0.00223 0.00001 0.03339 17 R17 0.00098 -0.00303 0.00012 0.03688 18 R18 0.01908 -0.00070 -0.00006 0.03811 19 R19 -0.00244 -0.00998 0.00000 0.03992 20 R20 -0.00213 0.00009 0.00005 0.04095 21 R21 0.07303 -0.07525 -0.00004 0.04192 22 R22 0.01238 -0.00596 -0.00009 0.04491 23 R23 0.02024 -0.00909 0.00001 0.04790 24 R24 0.00705 -0.00291 0.00010 0.04897 25 R25 -0.00114 0.01055 -0.00006 0.05007 26 R26 -0.00212 0.00009 0.00002 0.05845 27 A1 -0.02064 0.02406 -0.00010 0.06035 28 A2 -0.02380 0.02604 0.00003 0.06468 29 A3 0.02424 -0.04898 0.00002 0.06801 30 A4 -0.01875 0.02292 -0.00002 0.07240 31 A5 0.05454 -0.07556 0.00020 0.07964 32 A6 0.06757 -0.04402 0.00001 0.09026 33 A7 -0.01980 0.00174 0.00003 0.10259 34 A8 -0.02693 0.02778 -0.00003 0.10474 35 A9 0.03176 -0.05954 0.00000 0.11017 36 A10 -0.01402 0.01621 0.00019 0.13806 37 A11 0.04489 -0.01513 0.00007 0.14633 38 A12 0.06387 -0.03049 -0.00003 0.14881 39 A13 -0.02062 0.02119 -0.00007 0.17754 40 A14 0.00928 -0.00049 -0.00005 0.18927 41 A15 0.02493 -0.01836 -0.00017 0.20712 42 A16 -0.02125 0.02058 -0.00005 0.21353 43 A17 0.01127 -0.00702 0.00003 0.22172 44 A18 0.02465 -0.01715 -0.00011 0.23338 45 A19 0.00083 -0.00674 0.00025 0.25860 46 A20 0.00214 -0.00671 0.00028 0.26315 47 A21 -0.01277 0.01284 -0.00014 0.29091 48 A22 0.00912 -0.00074 0.00004 0.29624 49 A23 -0.00652 0.00683 -0.00005 0.30013 50 A24 0.00949 -0.00725 -0.00004 0.31710 51 A25 -0.05720 0.05706 0.00003 0.33404 52 A26 -0.02278 0.02322 -0.00001 0.33895 53 A27 0.01227 -0.00801 0.00000 0.34094 54 A28 -0.00176 -0.00292 0.00001 0.34320 55 A29 0.00601 -0.01358 -0.00003 0.34335 56 A30 0.00485 0.00266 0.00002 0.34748 57 A31 0.00389 -0.00421 0.00002 0.35911 58 A32 0.00715 -0.01021 0.00004 0.36055 59 A33 -0.00667 0.00430 0.00005 0.36517 60 A34 -0.00037 0.00660 -0.00006 0.38533 61 A35 0.03073 -0.05042 -0.00017 0.54068 62 A36 0.01738 0.01631 -0.00001 0.93328 63 A37 0.10098 -0.08363 -0.00003 0.94411 64 A38 -0.01045 0.02096 0.000001000.00000 65 A39 -0.01668 -0.02062 0.000001000.00000 66 A40 -0.05291 0.05976 0.000001000.00000 67 A41 0.01269 -0.05421 0.000001000.00000 68 A42 0.03980 -0.00723 0.000001000.00000 69 A43 0.10137 -0.04861 0.000001000.00000 70 A44 -0.01496 0.00414 0.000001000.00000 71 A45 -0.05866 0.04779 0.000001000.00000 72 A46 -0.00849 0.00710 0.000001000.00000 73 A47 0.00895 -0.00184 0.000001000.00000 74 A48 -0.00750 0.00833 0.000001000.00000 75 A49 -0.00140 -0.00640 0.000001000.00000 76 A50 0.01288 -0.00753 0.000001000.00000 77 A51 -0.10378 0.10402 0.000001000.00000 78 D1 -0.04624 0.07466 0.000001000.00000 79 D2 0.02171 0.05643 0.000001000.00000 80 D3 0.11594 -0.11307 0.000001000.00000 81 D4 0.18389 -0.13130 0.000001000.00000 82 D5 0.02785 -0.03820 0.000001000.00000 83 D6 0.09580 -0.05644 0.000001000.00000 84 D7 -0.12294 0.11464 0.000001000.00000 85 D8 -0.12076 0.10619 0.000001000.00000 86 D9 -0.11031 0.09539 0.000001000.00000 87 D10 0.03408 -0.06688 0.000001000.00000 88 D11 0.03625 -0.07533 0.000001000.00000 89 D12 0.04670 -0.08613 0.000001000.00000 90 D13 -0.06021 0.03754 0.000001000.00000 91 D14 -0.05804 0.02909 0.000001000.00000 92 D15 -0.04759 0.01829 0.000001000.00000 93 D16 0.00379 0.00034 0.000001000.00000 94 D17 0.00685 -0.01382 0.000001000.00000 95 D18 0.02244 -0.01688 0.000001000.00000 96 D19 -0.00220 0.00067 0.000001000.00000 97 D20 0.00086 -0.01350 0.000001000.00000 98 D21 0.01644 -0.01656 0.000001000.00000 99 D22 0.00943 -0.00624 0.000001000.00000 100 D23 0.01249 -0.02041 0.000001000.00000 101 D24 0.02807 -0.02347 0.000001000.00000 102 D25 0.03805 0.00796 0.000001000.00000 103 D26 -0.02560 0.00026 0.000001000.00000 104 D27 -0.11710 0.12623 0.000001000.00000 105 D28 -0.18075 0.11853 0.000001000.00000 106 D29 -0.02942 0.06112 0.000001000.00000 107 D30 -0.09308 0.05342 0.000001000.00000 108 D31 0.08130 -0.09951 0.000001000.00000 109 D32 0.09363 -0.10739 0.000001000.00000 110 D33 0.09930 -0.11324 0.000001000.00000 111 D34 -0.06979 0.01092 0.000001000.00000 112 D35 -0.05746 0.00304 0.000001000.00000 113 D36 -0.05180 -0.00281 0.000001000.00000 114 D37 0.01265 -0.01846 0.000001000.00000 115 D38 0.02498 -0.02634 0.000001000.00000 116 D39 0.03064 -0.03219 0.000001000.00000 117 D40 -0.01566 -0.01756 0.000001000.00000 118 D41 -0.00993 -0.00967 0.000001000.00000 119 D42 -0.02190 0.02547 0.000001000.00000 120 D43 -0.01056 -0.00351 0.000001000.00000 121 D44 -0.00483 0.00438 0.000001000.00000 122 D45 -0.01679 0.03952 0.000001000.00000 123 D46 -0.02366 -0.00883 0.000001000.00000 124 D47 -0.01793 -0.00094 0.000001000.00000 125 D48 -0.02989 0.03420 0.000001000.00000 126 D49 0.00894 -0.01339 0.000001000.00000 127 D50 -0.05666 0.00326 0.000001000.00000 128 D51 0.06994 -0.00312 0.000001000.00000 129 D52 0.00434 0.01353 0.000001000.00000 130 D53 0.05056 -0.03415 0.000001000.00000 131 D54 0.04268 -0.02266 0.000001000.00000 132 D55 0.02925 -0.01713 0.000001000.00000 133 D56 0.01602 -0.00679 0.000001000.00000 134 D57 0.01084 -0.00218 0.000001000.00000 135 D58 -0.00044 0.00975 0.000001000.00000 136 D59 0.03027 -0.01340 0.000001000.00000 137 D60 0.02509 -0.00879 0.000001000.00000 138 D61 0.01381 0.00314 0.000001000.00000 139 D62 0.01706 -0.01202 0.000001000.00000 140 D63 0.01189 -0.00741 0.000001000.00000 141 D64 0.00060 0.00453 0.000001000.00000 142 D65 0.06935 -0.06673 0.000001000.00000 143 D66 0.04615 0.03059 0.000001000.00000 144 D67 0.01814 0.02665 0.000001000.00000 145 D68 0.17844 -0.10131 0.000001000.00000 146 D69 0.03994 -0.00699 0.000001000.00000 147 D70 0.01193 -0.01093 0.000001000.00000 148 D71 0.17222 -0.13888 0.000001000.00000 149 D72 -0.02553 -0.04164 0.000001000.00000 150 D73 -0.02009 -0.00812 0.000001000.00000 151 D74 0.00378 0.00900 0.000001000.00000 152 D75 -0.04005 0.03762 0.000001000.00000 153 D76 0.12082 -0.07765 0.000001000.00000 154 D77 0.04116 -0.03247 0.000001000.00000 155 D78 -0.00268 -0.00385 0.000001000.00000 156 D79 0.15819 -0.11912 0.000001000.00000 157 D80 -0.11960 0.07754 0.000001000.00000 158 D81 -0.16344 0.10616 0.000001000.00000 159 D82 -0.00257 -0.00911 0.000001000.00000 160 D83 -0.03939 0.05498 0.000001000.00000 161 D84 0.13886 -0.08147 0.000001000.00000 162 D85 -0.03883 0.04000 0.000001000.00000 163 D86 -0.03599 0.04496 0.000001000.00000 164 D87 -0.01363 -0.02061 0.000001000.00000 165 D88 -0.01079 -0.01565 0.000001000.00000 166 D89 -0.17838 0.09936 0.000001000.00000 167 D90 -0.17554 0.10432 0.000001000.00000 168 D91 0.02366 0.03845 0.000001000.00000 169 D92 0.02123 0.03381 0.000001000.00000 RFO step: Lambda0=1.890967008D-06 Lambda=-6.11368774D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477696 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62818 0.00029 0.00000 0.00109 0.00109 2.62927 R2 2.05493 0.00000 0.00000 0.00006 0.00006 2.05499 R3 2.86226 -0.00002 0.00000 -0.00050 -0.00049 2.86176 R4 4.32780 0.00027 0.00000 0.00339 0.00339 4.33119 R5 2.62791 0.00020 0.00000 0.00131 0.00131 2.62922 R6 2.05498 0.00000 0.00000 0.00002 0.00002 2.05499 R7 2.86130 0.00010 0.00000 0.00092 0.00092 2.86222 R8 4.33780 0.00019 0.00000 -0.00978 -0.00978 4.32802 R9 2.65361 -0.00019 0.00000 -0.00098 -0.00098 2.65263 R10 2.05547 -0.00001 0.00000 -0.00001 -0.00001 2.05546 R11 2.05552 0.00000 0.00000 -0.00004 -0.00004 2.05547 R12 2.06661 -0.00005 0.00000 0.00001 0.00001 2.06662 R13 2.07481 0.00001 0.00000 -0.00002 -0.00002 2.07479 R14 2.94544 -0.00008 0.00000 -0.00047 -0.00047 2.94498 R15 7.05599 0.00002 0.00000 0.00764 0.00764 7.06363 R16 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 R17 2.06648 0.00001 0.00000 0.00002 0.00002 2.06650 R18 2.79530 0.00001 0.00000 0.00044 0.00044 2.79574 R19 2.64635 -0.00002 0.00000 -0.00044 -0.00044 2.64591 R20 2.27180 -0.00003 0.00000 -0.00008 -0.00008 2.27172 R21 2.64027 0.00006 0.00000 0.00061 0.00061 2.64088 R22 2.04089 0.00003 0.00000 0.00048 0.00048 2.04138 R23 2.79589 -0.00002 0.00000 -0.00024 -0.00024 2.79565 R24 2.04121 -0.00003 0.00000 -0.00016 -0.00016 2.04105 R25 2.64554 0.00004 0.00000 0.00027 0.00027 2.64581 R26 2.27172 -0.00002 0.00000 0.00005 0.00005 2.27177 A1 2.08929 -0.00003 0.00000 -0.00086 -0.00087 2.08842 A2 2.08168 0.00010 0.00000 0.00126 0.00126 2.08293 A3 1.65394 0.00000 0.00000 0.00079 0.00079 1.65474 A4 2.02764 -0.00007 0.00000 -0.00083 -0.00083 2.02681 A5 1.71221 0.00006 0.00000 0.00262 0.00262 1.71484 A6 1.73281 -0.00006 0.00000 -0.00241 -0.00241 1.73040 A7 2.08888 -0.00001 0.00000 -0.00065 -0.00065 2.08823 A8 2.08295 0.00001 0.00000 -0.00041 -0.00041 2.08254 A9 1.65387 0.00002 0.00000 0.00071 0.00070 1.65457 A10 2.02697 0.00001 0.00000 -0.00052 -0.00052 2.02645 A11 1.71501 0.00001 0.00000 0.00120 0.00121 1.71622 A12 1.72962 -0.00005 0.00000 0.00175 0.00175 1.73137 A13 2.06962 0.00003 0.00000 -0.00032 -0.00032 2.06930 A14 2.09778 -0.00002 0.00000 -0.00031 -0.00031 2.09748 A15 2.08763 -0.00001 0.00000 0.00044 0.00044 2.08806 A16 2.06986 -0.00007 0.00000 -0.00045 -0.00045 2.06941 A17 2.09735 0.00005 0.00000 0.00026 0.00026 2.09761 A18 2.08747 0.00003 0.00000 0.00053 0.00053 2.08800 A19 1.93431 0.00000 0.00000 0.00049 0.00049 1.93480 A20 1.85719 0.00002 0.00000 0.00008 0.00008 1.85727 A21 1.96955 0.00002 0.00000 0.00007 0.00007 1.96962 A22 1.83972 0.00001 0.00000 0.00001 0.00001 1.83973 A23 1.94971 0.00000 0.00000 -0.00051 -0.00051 1.94920 A24 1.90612 -0.00004 0.00000 -0.00013 -0.00012 1.90600 A25 1.31525 0.00006 0.00000 -0.00169 -0.00169 1.31356 A26 1.96989 -0.00001 0.00000 -0.00056 -0.00057 1.96932 A27 1.85813 -0.00002 0.00000 0.00009 0.00009 1.85822 A28 1.93381 0.00003 0.00000 0.00011 0.00011 1.93391 A29 1.90643 -0.00005 0.00000 -0.00018 -0.00018 1.90625 A30 1.94856 0.00004 0.00000 0.00053 0.00053 1.94908 A31 1.83991 0.00000 0.00000 0.00003 0.00003 1.83995 A32 1.88601 -0.00002 0.00000 0.00001 0.00001 1.88602 A33 2.27681 0.00001 0.00000 -0.00024 -0.00024 2.27657 A34 2.12017 0.00000 0.00000 0.00023 0.00023 2.12040 A35 1.73201 0.00004 0.00000 -0.00055 -0.00054 1.73146 A36 1.86565 -0.00002 0.00000 0.00176 0.00175 1.86740 A37 1.58569 -0.00001 0.00000 0.00419 0.00420 1.58989 A38 1.87256 0.00003 0.00000 -0.00011 -0.00011 1.87245 A39 2.08350 -0.00008 0.00000 -0.00279 -0.00279 2.08071 A40 2.20640 0.00004 0.00000 -0.00023 -0.00024 2.20616 A41 1.86809 -0.00003 0.00000 -0.00182 -0.00183 1.86626 A42 1.72985 0.00005 0.00000 0.00212 0.00213 1.73198 A43 1.58844 0.00000 0.00000 -0.00064 -0.00064 1.58780 A44 1.87297 -0.00005 0.00000 -0.00028 -0.00029 1.87269 A45 2.20675 -0.00001 0.00000 -0.00125 -0.00125 2.20550 A46 2.08082 0.00005 0.00000 0.00195 0.00195 2.08277 A47 1.88558 0.00003 0.00000 0.00048 0.00047 1.88606 A48 2.27666 -0.00003 0.00000 -0.00017 -0.00017 2.27650 A49 2.12075 0.00000 0.00000 -0.00032 -0.00032 2.12043 A50 1.89910 0.00000 0.00000 -0.00017 -0.00017 1.89893 A51 0.69863 0.00001 0.00000 -0.00542 -0.00542 0.69321 D1 -2.96565 -0.00011 0.00000 -0.00292 -0.00291 -2.96857 D2 -0.07924 -0.00005 0.00000 -0.00131 -0.00131 -0.08056 D3 0.62233 -0.00008 0.00000 -0.00162 -0.00162 0.62071 D4 -2.77445 -0.00002 0.00000 -0.00001 -0.00002 -2.77447 D5 -1.18289 -0.00004 0.00000 0.00045 0.00045 -1.18244 D6 1.70352 0.00002 0.00000 0.00205 0.00205 1.70557 D7 -0.58873 0.00008 0.00000 -0.00004 -0.00004 -0.58877 D8 1.50263 0.00000 0.00000 -0.00053 -0.00053 1.50210 D9 -2.78860 0.00000 0.00000 -0.00039 -0.00039 -2.78898 D10 2.98390 0.00010 0.00000 0.00125 0.00125 2.98515 D11 -1.20793 0.00002 0.00000 0.00076 0.00076 -1.20717 D12 0.78403 0.00003 0.00000 0.00090 0.00090 0.78494 D13 1.17128 0.00008 0.00000 -0.00021 -0.00021 1.17107 D14 -3.02055 0.00000 0.00000 -0.00070 -0.00070 -3.02125 D15 -1.02859 0.00000 0.00000 -0.00056 -0.00056 -1.02915 D16 1.01906 0.00003 0.00000 -0.00631 -0.00630 1.01276 D17 2.96281 -0.00001 0.00000 -0.00631 -0.00631 2.95650 D18 -1.22904 0.00005 0.00000 -0.00421 -0.00421 -1.23325 D19 3.12989 0.00001 0.00000 -0.00654 -0.00654 3.12335 D20 -1.20954 -0.00003 0.00000 -0.00655 -0.00655 -1.21609 D21 0.88179 0.00003 0.00000 -0.00445 -0.00444 0.87735 D22 -1.08783 -0.00005 0.00000 -0.00732 -0.00732 -1.09514 D23 0.85593 -0.00010 0.00000 -0.00733 -0.00733 0.84860 D24 2.94726 -0.00004 0.00000 -0.00523 -0.00522 2.94203 D25 2.96757 0.00004 0.00000 0.00156 0.00156 2.96913 D26 0.07961 0.00001 0.00000 0.00233 0.00233 0.08194 D27 -0.62006 0.00007 0.00000 -0.00251 -0.00251 -0.62257 D28 2.77516 0.00003 0.00000 -0.00174 -0.00174 2.77343 D29 1.18166 0.00002 0.00000 -0.00014 -0.00014 1.18152 D30 -1.70631 -0.00002 0.00000 0.00064 0.00064 -1.70567 D31 2.78858 -0.00003 0.00000 0.00070 0.00070 2.78928 D32 -1.50313 -0.00001 0.00000 0.00100 0.00100 -1.50213 D33 0.58703 -0.00004 0.00000 0.00094 0.00094 0.58797 D34 -0.78367 -0.00002 0.00000 -0.00326 -0.00326 -0.78693 D35 1.20780 0.00000 0.00000 -0.00296 -0.00297 1.20484 D36 -2.98522 -0.00003 0.00000 -0.00303 -0.00303 -2.98824 D37 1.03024 -0.00003 0.00000 -0.00107 -0.00107 1.02917 D38 3.02171 -0.00001 0.00000 -0.00078 -0.00077 3.02094 D39 -1.17131 -0.00004 0.00000 -0.00084 -0.00084 -1.17215 D40 -2.95490 -0.00005 0.00000 -0.00671 -0.00671 -2.96161 D41 -1.01145 -0.00001 0.00000 -0.00653 -0.00654 -1.01799 D42 1.23452 0.00002 0.00000 -0.00463 -0.00463 1.22989 D43 1.21737 -0.00004 0.00000 -0.00642 -0.00642 1.21095 D44 -3.12237 0.00000 0.00000 -0.00624 -0.00624 -3.12861 D45 -0.87640 0.00003 0.00000 -0.00434 -0.00434 -0.88074 D46 -0.84734 -0.00005 0.00000 -0.00663 -0.00663 -0.85397 D47 1.09611 0.00000 0.00000 -0.00645 -0.00646 1.08965 D48 -2.94110 0.00003 0.00000 -0.00456 -0.00455 -2.94566 D49 -0.00153 0.00003 0.00000 0.00324 0.00324 0.00171 D50 -2.88941 -0.00004 0.00000 0.00168 0.00169 -2.88773 D51 2.88794 0.00006 0.00000 0.00236 0.00236 2.89030 D52 0.00006 0.00000 0.00000 0.00081 0.00080 0.00086 D53 -0.49084 -0.00002 0.00000 0.00088 0.00088 -0.48996 D54 -2.49328 -0.00004 0.00000 0.00055 0.00055 -2.49273 D55 1.72171 0.00000 0.00000 0.00097 0.00096 1.72267 D56 0.00087 -0.00004 0.00000 0.00006 0.00006 0.00093 D57 -2.06246 0.00003 0.00000 0.00042 0.00042 -2.06204 D58 2.19280 0.00003 0.00000 0.00018 0.00018 2.19298 D59 -2.19240 -0.00005 0.00000 -0.00024 -0.00024 -2.19264 D60 2.02746 0.00002 0.00000 0.00012 0.00012 2.02758 D61 -0.00047 0.00002 0.00000 -0.00012 -0.00012 -0.00059 D62 2.06260 -0.00003 0.00000 0.00012 0.00012 2.06273 D63 -0.00072 0.00003 0.00000 0.00048 0.00048 -0.00024 D64 -2.02865 0.00004 0.00000 0.00024 0.00024 -2.02841 D65 -1.66605 0.00000 0.00000 -0.00304 -0.00304 -1.66909 D66 1.86658 -0.00002 0.00000 -0.00353 -0.00354 1.86304 D67 -0.07138 -0.00002 0.00000 -0.00519 -0.00519 -0.07658 D68 -2.73674 -0.00002 0.00000 0.00043 0.00042 -2.73632 D69 -1.25373 0.00000 0.00000 -0.00336 -0.00336 -1.25709 D70 3.09150 0.00000 0.00000 -0.00503 -0.00502 3.08648 D71 0.42615 -0.00001 0.00000 0.00059 0.00059 0.42674 D72 0.12051 0.00001 0.00000 0.00239 0.00238 0.12290 D73 -3.04008 -0.00001 0.00000 0.00223 0.00222 -3.03785 D74 -0.00427 0.00000 0.00000 0.00720 0.00720 0.00293 D75 -1.84744 -0.00003 0.00000 0.00568 0.00568 -1.84176 D76 1.81829 -0.00003 0.00000 0.00418 0.00418 1.82247 D77 1.84015 0.00005 0.00000 0.00726 0.00726 1.84741 D78 -0.00301 0.00002 0.00000 0.00574 0.00574 0.00273 D79 -2.62047 0.00001 0.00000 0.00424 0.00424 -2.61623 D80 -1.82094 0.00001 0.00000 0.00023 0.00023 -1.82071 D81 2.61909 -0.00001 0.00000 -0.00129 -0.00129 2.61779 D82 0.00163 -0.00002 0.00000 -0.00279 -0.00279 -0.00116 D83 -1.21735 -0.00002 0.00000 -0.00225 -0.00224 -1.21959 D84 2.49938 -0.00002 0.00000 0.00473 0.00472 2.50410 D85 -1.86344 0.00001 0.00000 -0.00319 -0.00318 -1.86663 D86 1.25703 0.00001 0.00000 -0.00384 -0.00384 1.25319 D87 0.07643 -0.00002 0.00000 -0.00442 -0.00442 0.07202 D88 -3.08628 -0.00002 0.00000 -0.00507 -0.00507 -3.09135 D89 2.73852 -0.00003 0.00000 -0.00412 -0.00412 2.73441 D90 -0.42419 -0.00004 0.00000 -0.00477 -0.00477 -0.42896 D91 -0.12233 0.00000 0.00000 0.00111 0.00112 -0.12121 D92 3.03812 0.00001 0.00000 0.00170 0.00170 3.03982 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.023780 0.001800 NO RMS Displacement 0.004778 0.001200 NO Predicted change in Energy=-2.112737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329607 -1.474775 0.113455 2 6 0 -1.194265 1.255110 0.038369 3 6 0 -2.169280 0.616261 -0.721234 4 6 0 -2.238058 -0.785254 -0.683496 5 1 0 -1.257684 -2.556977 0.034568 6 1 0 -1.017607 2.319390 -0.098218 7 1 0 -2.698622 1.159973 -1.500507 8 1 0 -2.819471 -1.315605 -1.434361 9 6 0 -0.813837 0.684237 1.388726 10 1 0 0.168385 1.048443 1.702691 11 1 0 -1.525097 1.101616 2.113543 12 6 0 -0.891690 -0.871638 1.431710 13 1 0 -1.638790 -1.175698 2.176552 14 1 0 0.050351 -1.314040 1.767382 15 6 0 1.677503 0.878058 -0.320895 16 6 0 0.562290 0.465360 -1.201083 17 6 0 0.495990 -0.929976 -1.160712 18 6 0 1.566934 -1.395120 -0.252235 19 8 0 2.185866 -0.268199 0.302076 20 1 0 0.285888 1.096513 -2.033063 21 1 0 0.157746 -1.578312 -1.955579 22 8 0 2.128172 1.968931 -0.092778 23 8 0 1.909002 -2.508887 0.043941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734269 0.000000 3 C 2.402954 1.391322 0.000000 4 C 1.391349 2.402847 1.403709 0.000000 5 H 1.087455 3.812616 3.386988 2.148430 0.000000 6 H 3.812852 1.087455 2.148290 3.386867 4.884079 7 H 3.379494 2.154131 1.087701 2.159522 4.271824 8 H 2.154243 3.379172 2.159492 1.087710 2.477486 9 C 2.560014 1.514623 2.508740 2.912372 3.540652 10 H 3.337107 2.160901 3.395124 3.853219 4.220825 11 H 3.267470 2.106978 2.947287 3.448480 4.216509 12 C 1.514379 2.560469 2.912258 2.508837 2.219533 13 H 2.107465 3.267760 3.448145 2.948125 2.577066 14 H 2.159999 3.337527 3.853055 3.394589 2.501698 15 C 3.842811 2.918611 3.876409 4.269626 4.532234 16 C 3.011878 2.290291 2.777498 3.110286 3.738136 17 C 2.291967 3.011537 3.112499 2.779154 2.674173 18 C 2.920621 3.838279 4.269064 3.877614 3.067676 19 O 3.721553 3.716894 4.560343 4.561776 4.143441 20 H 3.718721 2.550851 2.824781 3.425300 4.472773 21 H 2.550263 3.719145 3.428528 2.826130 2.630953 22 O 4.884453 3.400784 4.548930 5.196003 5.653678 23 O 3.400413 4.878316 5.194653 4.549525 3.167064 6 7 8 9 10 6 H 0.000000 7 H 2.477191 0.000000 8 H 4.271438 2.479409 0.000000 9 C 2.219515 3.482300 3.998970 0.000000 10 H 2.503029 4.300308 4.935291 1.093608 0.000000 11 H 2.575346 3.800254 4.483970 1.097933 1.743419 12 C 3.541072 3.998793 3.482501 1.558414 2.209954 13 H 4.216170 4.483232 3.801615 2.181875 2.904691 14 H 4.221707 4.935251 4.299656 2.209822 2.366314 15 C 3.064415 4.541083 5.125889 3.027729 2.530093 16 C 2.673913 3.347490 3.829172 2.940874 2.987816 17 C 3.738750 3.832609 3.349010 3.289523 3.495789 18 C 4.527820 5.126564 4.543599 3.561537 3.427633 19 O 4.137401 5.398816 5.400525 3.329588 2.786664 20 H 2.634038 3.032317 3.977438 3.617734 3.737910 21 H 4.474743 3.982981 3.033892 4.153008 4.503653 22 O 3.165245 5.092550 6.088283 3.535634 2.812787 23 O 5.647788 6.089011 5.095856 4.406624 4.293692 11 12 13 14 15 11 H 0.000000 12 C 2.181703 0.000000 13 H 2.281021 1.097907 0.000000 14 H 2.904696 1.093543 1.743489 0.000000 15 C 4.029034 3.568447 4.631733 3.437123 0.000000 16 C 3.968469 3.291385 4.352728 3.498590 1.479443 17 C 4.351196 2.941039 3.969256 2.986609 2.317381 18 C 4.625068 3.025646 4.027880 2.526945 2.276901 19 O 4.350753 3.333401 4.354906 2.793086 1.400154 20 H 4.524824 4.155112 5.156373 4.506620 2.217168 21 H 5.154777 3.615858 4.523731 3.733874 3.318977 22 O 4.355051 4.417291 5.406344 4.307601 1.202141 23 O 5.395555 3.528507 4.348821 2.802230 3.414395 16 17 18 19 20 16 C 0.000000 17 C 1.397494 0.000000 18 C 2.317544 1.479396 0.000000 19 O 2.331007 2.330961 1.400103 0.000000 20 H 1.080251 2.216257 3.319738 3.305333 0.000000 21 H 2.215743 1.080075 2.218277 3.305552 2.679013 22 O 2.437427 3.494018 3.414271 2.272440 2.814219 23 O 3.494262 2.437366 1.202168 2.272438 4.466246 21 22 23 21 H 0.000000 22 O 4.464923 0.000000 23 O 2.816194 4.485262 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414174 -1.365165 0.095435 2 6 0 -1.405757 1.369075 0.104751 3 6 0 -2.331313 0.709425 -0.697736 4 6 0 -2.334910 -0.694269 -0.703311 5 1 0 -1.289529 -2.439929 -0.013672 6 1 0 -1.276208 2.444099 0.004265 7 1 0 -2.867024 1.251762 -1.473609 8 1 0 -2.872727 -1.227620 -1.483954 9 6 0 -1.031027 0.775134 1.446725 10 1 0 -0.074768 1.174623 1.795949 11 1 0 -1.778149 1.136587 2.165486 12 6 0 -1.036544 -0.783262 1.441587 13 1 0 -1.785966 -1.144408 2.158065 14 1 0 -0.082951 -1.191662 1.787575 15 6 0 1.488294 1.136746 -0.193214 16 6 0 0.414949 0.700113 -1.113014 17 6 0 0.413474 -0.697378 -1.115713 18 6 0 1.483268 -1.140149 -0.194786 19 8 0 2.035131 -0.003361 0.408082 20 1 0 0.128962 1.343098 -1.932601 21 1 0 0.125086 -1.335907 -1.937707 22 8 0 1.881567 2.239788 0.078408 23 8 0 1.870266 -2.245460 0.076743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958254 0.8580231 0.6609112 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2333429963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002512 -0.000224 0.002482 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679309724 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135412 -0.000083783 -0.000071820 2 6 -0.000045481 0.000086489 0.000122468 3 6 0.000094505 -0.000156760 -0.000119992 4 6 0.000112872 0.000060160 0.000043474 5 1 -0.000060230 -0.000004736 0.000037955 6 1 -0.000006798 0.000008858 0.000002421 7 1 -0.000012013 0.000004284 0.000011923 8 1 -0.000031000 -0.000009096 0.000038213 9 6 -0.000032436 0.000026681 0.000023731 10 1 -0.000045165 -0.000006741 -0.000065627 11 1 0.000008296 -0.000000352 0.000004208 12 6 0.000082720 0.000038177 -0.000000794 13 1 -0.000020136 -0.000009864 -0.000011295 14 1 -0.000039776 -0.000009297 0.000009139 15 6 0.000022336 0.000096499 0.000030844 16 6 0.000196999 0.000274632 -0.000068401 17 6 -0.000098754 -0.000025029 0.000037698 18 6 0.000020172 -0.000123405 -0.000094817 19 8 -0.000032549 -0.000002653 -0.000037261 20 1 -0.000025682 -0.000066092 0.000066250 21 1 0.000031146 -0.000087474 0.000034129 22 8 -0.000012011 -0.000011352 0.000012389 23 8 0.000028399 0.000000855 -0.000004833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274632 RMS 0.000069963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207388 RMS 0.000032164 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03362 0.00058 0.00140 0.00488 0.00774 Eigenvalues --- 0.01081 0.01263 0.01311 0.01533 0.01578 Eigenvalues --- 0.01779 0.02416 0.02627 0.02989 0.03098 Eigenvalues --- 0.03344 0.03669 0.03810 0.04000 0.04091 Eigenvalues --- 0.04190 0.04501 0.04793 0.04890 0.05010 Eigenvalues --- 0.05842 0.06042 0.06473 0.06803 0.07242 Eigenvalues --- 0.07963 0.09028 0.10264 0.10472 0.11021 Eigenvalues --- 0.13827 0.14639 0.14882 0.17752 0.18930 Eigenvalues --- 0.20723 0.21354 0.22173 0.23346 0.25872 Eigenvalues --- 0.26351 0.29098 0.29626 0.30020 0.31712 Eigenvalues --- 0.33405 0.33895 0.34094 0.34320 0.34335 Eigenvalues --- 0.34748 0.35924 0.36069 0.36586 0.38739 Eigenvalues --- 0.54088 0.93328 0.944141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D4 D27 1 0.60742 0.50901 -0.13759 -0.13197 0.12507 D28 D7 D3 D79 D33 1 0.11878 0.11680 -0.11615 -0.11509 -0.11292 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06163 -0.07771 0.00007 -0.03362 2 R2 0.00262 -0.00817 0.00000 0.00058 3 R3 0.02269 -0.00638 0.00000 0.00140 4 R4 -0.45210 0.60742 0.00000 0.00488 5 R5 0.06221 -0.05022 0.00001 0.00774 6 R6 0.00261 0.00068 0.00005 0.01081 7 R7 0.02350 -0.01741 -0.00008 0.01263 8 R8 -0.48348 0.50901 -0.00003 0.01311 9 R9 -0.03790 0.05763 0.00002 0.01533 10 R10 -0.00057 0.00046 0.00000 0.01578 11 R11 -0.00058 0.00155 -0.00007 0.01779 12 R12 0.00956 0.00808 0.00000 0.02416 13 R13 -0.00214 0.00096 -0.00003 0.02627 14 R14 0.00055 0.00757 0.00002 0.02989 15 R15 0.05926 0.06983 0.00000 0.03098 16 R16 -0.00188 0.00215 0.00004 0.03344 17 R17 0.00099 -0.00283 0.00001 0.03669 18 R18 0.01905 -0.00076 -0.00001 0.03810 19 R19 -0.00236 -0.00949 -0.00007 0.04000 20 R20 -0.00212 0.00006 0.00000 0.04091 21 R21 0.07319 -0.07855 0.00000 0.04190 22 R22 0.01223 -0.00513 0.00002 0.04501 23 R23 0.02039 -0.00845 0.00004 0.04793 24 R24 0.00712 -0.00310 0.00012 0.04890 25 R25 -0.00125 0.00945 -0.00011 0.05010 26 R26 -0.00214 0.00003 -0.00001 0.05842 27 A1 -0.02064 0.02263 -0.00005 0.06042 28 A2 -0.02431 0.02747 -0.00001 0.06473 29 A3 0.02429 -0.04617 0.00002 0.06803 30 A4 -0.01851 0.02149 -0.00003 0.07242 31 A5 0.05409 -0.07195 0.00001 0.07963 32 A6 0.06822 -0.04676 -0.00003 0.09028 33 A7 -0.01976 0.00153 0.00001 0.10264 34 A8 -0.02718 0.02824 -0.00002 0.10472 35 A9 0.03171 -0.06281 0.00001 0.11021 36 A10 -0.01422 0.01645 0.00001 0.13827 37 A11 0.04483 -0.01262 0.00003 0.14639 38 A12 0.06368 -0.02983 0.00000 0.14882 39 A13 -0.02069 0.02098 0.00000 0.17752 40 A14 0.00944 -0.00063 -0.00002 0.18930 41 A15 0.02499 -0.01832 0.00005 0.20723 42 A16 -0.02100 0.02060 -0.00002 0.21354 43 A17 0.01111 -0.00641 0.00003 0.22173 44 A18 0.02446 -0.01722 0.00004 0.23346 45 A19 0.00065 -0.00552 0.00011 0.25872 46 A20 0.00210 -0.00662 -0.00009 0.26351 47 A21 -0.01264 0.01297 0.00001 0.29098 48 A22 0.00917 -0.00116 -0.00003 0.29626 49 A23 -0.00654 0.00493 -0.00004 0.30020 50 A24 0.00955 -0.00629 0.00000 0.31712 51 A25 -0.05681 0.05426 -0.00003 0.33405 52 A26 -0.02279 0.02272 0.00001 0.33895 53 A27 0.01231 -0.00747 -0.00001 0.34094 54 A28 -0.00176 -0.00228 -0.00001 0.34320 55 A29 0.00610 -0.01281 0.00000 0.34335 56 A30 0.00474 0.00158 -0.00001 0.34748 57 A31 0.00389 -0.00448 0.00010 0.35924 58 A32 0.00722 -0.00981 0.00008 0.36069 59 A33 -0.00666 0.00443 0.00025 0.36586 60 A34 -0.00045 0.00602 0.00006 0.38739 61 A35 0.03120 -0.05661 0.00001 0.54088 62 A36 0.01687 0.01635 -0.00001 0.93328 63 A37 0.10050 -0.07674 0.00001 0.94414 64 A38 -0.01045 0.02102 0.000001000.00000 65 A39 -0.01647 -0.02159 0.000001000.00000 66 A40 -0.05371 0.06027 0.000001000.00000 67 A41 0.01327 -0.05374 0.000001000.00000 68 A42 0.03986 -0.00512 0.000001000.00000 69 A43 0.10138 -0.04971 0.000001000.00000 70 A44 -0.01497 0.00435 0.000001000.00000 71 A45 -0.05815 0.04625 0.000001000.00000 72 A46 -0.00928 0.00774 0.000001000.00000 73 A47 0.00890 -0.00137 0.000001000.00000 74 A48 -0.00750 0.00725 0.000001000.00000 75 A49 -0.00133 -0.00572 0.000001000.00000 76 A50 0.01296 -0.00879 0.000001000.00000 77 A51 -0.10268 0.09646 0.000001000.00000 78 D1 -0.04565 0.06719 0.000001000.00000 79 D2 0.02221 0.05137 0.000001000.00000 80 D3 0.11675 -0.11615 0.000001000.00000 81 D4 0.18461 -0.13197 0.000001000.00000 82 D5 0.02789 -0.03998 0.000001000.00000 83 D6 0.09575 -0.05580 0.000001000.00000 84 D7 -0.12328 0.11680 0.000001000.00000 85 D8 -0.12097 0.10936 0.000001000.00000 86 D9 -0.11050 0.09886 0.000001000.00000 87 D10 0.03401 -0.06046 0.000001000.00000 88 D11 0.03632 -0.06790 0.000001000.00000 89 D12 0.04679 -0.07840 0.000001000.00000 90 D13 -0.06009 0.04163 0.000001000.00000 91 D14 -0.05778 0.03419 0.000001000.00000 92 D15 -0.04731 0.02369 0.000001000.00000 93 D16 0.00533 -0.01143 0.000001000.00000 94 D17 0.00853 -0.02448 0.000001000.00000 95 D18 0.02360 -0.02698 0.000001000.00000 96 D19 -0.00054 -0.01162 0.000001000.00000 97 D20 0.00267 -0.02468 0.000001000.00000 98 D21 0.01774 -0.02718 0.000001000.00000 99 D22 0.01141 -0.01973 0.000001000.00000 100 D23 0.01461 -0.03278 0.000001000.00000 101 D24 0.02968 -0.03528 0.000001000.00000 102 D25 0.03783 0.00671 0.000001000.00000 103 D26 -0.02628 0.00042 0.000001000.00000 104 D27 -0.11684 0.12507 0.000001000.00000 105 D28 -0.18095 0.11878 0.000001000.00000 106 D29 -0.02951 0.05892 0.000001000.00000 107 D30 -0.09362 0.05263 0.000001000.00000 108 D31 0.08140 -0.10065 0.000001000.00000 109 D32 0.09367 -0.10838 0.000001000.00000 110 D33 0.09946 -0.11292 0.000001000.00000 111 D34 -0.06919 0.00972 0.000001000.00000 112 D35 -0.05692 0.00200 0.000001000.00000 113 D36 -0.05113 -0.00255 0.000001000.00000 114 D37 0.01303 -0.01632 0.000001000.00000 115 D38 0.02530 -0.02405 0.000001000.00000 116 D39 0.03109 -0.02859 0.000001000.00000 117 D40 -0.01399 -0.02749 0.000001000.00000 118 D41 -0.00817 -0.02202 0.000001000.00000 119 D42 -0.02067 0.01621 0.000001000.00000 120 D43 -0.00902 -0.01283 0.000001000.00000 121 D44 -0.00320 -0.00737 0.000001000.00000 122 D45 -0.01569 0.03086 0.000001000.00000 123 D46 -0.02210 -0.01912 0.000001000.00000 124 D47 -0.01628 -0.01366 0.000001000.00000 125 D48 -0.02878 0.02457 0.000001000.00000 126 D49 0.00821 -0.01058 0.000001000.00000 127 D50 -0.05733 0.00358 0.000001000.00000 128 D51 0.06969 -0.00173 0.000001000.00000 129 D52 0.00415 0.01244 0.000001000.00000 130 D53 0.05022 -0.03750 0.000001000.00000 131 D54 0.04244 -0.02646 0.000001000.00000 132 D55 0.02893 -0.02083 0.000001000.00000 133 D56 0.01593 -0.00741 0.000001000.00000 134 D57 0.01064 -0.00368 0.000001000.00000 135 D58 -0.00064 0.00874 0.000001000.00000 136 D59 0.03032 -0.01423 0.000001000.00000 137 D60 0.02503 -0.01050 0.000001000.00000 138 D61 0.01376 0.00193 0.000001000.00000 139 D62 0.01705 -0.01182 0.000001000.00000 140 D63 0.01176 -0.00809 0.000001000.00000 141 D64 0.00048 0.00434 0.000001000.00000 142 D65 0.07075 -0.07307 0.000001000.00000 143 D66 0.04711 0.02489 0.000001000.00000 144 D67 0.01948 0.02336 0.000001000.00000 145 D68 0.17890 -0.10253 0.000001000.00000 146 D69 0.04093 -0.01017 0.000001000.00000 147 D70 0.01329 -0.01170 0.000001000.00000 148 D71 0.17271 -0.13759 0.000001000.00000 149 D72 -0.02618 -0.03966 0.000001000.00000 150 D73 -0.02076 -0.00837 0.000001000.00000 151 D74 0.00232 0.02165 0.000001000.00000 152 D75 -0.04180 0.04762 0.000001000.00000 153 D76 0.12005 -0.06672 0.000001000.00000 154 D77 0.04002 -0.02671 0.000001000.00000 155 D78 -0.00411 -0.00075 0.000001000.00000 156 D79 0.15775 -0.11509 0.000001000.00000 157 D80 -0.11950 0.08036 0.000001000.00000 158 D81 -0.16363 0.10633 0.000001000.00000 159 D82 -0.00178 -0.00801 0.000001000.00000 160 D83 -0.03847 0.05342 0.000001000.00000 161 D84 0.13824 -0.08008 0.000001000.00000 162 D85 -0.03846 0.03679 0.000001000.00000 163 D86 -0.03535 0.04536 0.000001000.00000 164 D87 -0.01263 -0.02242 0.000001000.00000 165 D88 -0.00952 -0.01385 0.000001000.00000 166 D89 -0.17815 0.09615 0.000001000.00000 167 D90 -0.17505 0.10472 0.000001000.00000 168 D91 0.02355 0.03828 0.000001000.00000 169 D92 0.02088 0.03045 0.000001000.00000 RFO step: Lambda0=1.348977833D-07 Lambda=-2.28173697D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111838 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62927 -0.00010 0.00000 0.00003 0.00003 2.62930 R2 2.05499 0.00000 0.00000 -0.00001 -0.00001 2.05498 R3 2.86176 0.00004 0.00000 0.00019 0.00019 2.86195 R4 4.33119 0.00009 0.00000 -0.00051 -0.00051 4.33068 R5 2.62922 0.00005 0.00000 0.00014 0.00014 2.62936 R6 2.05499 0.00001 0.00000 0.00001 0.00001 2.05500 R7 2.86222 -0.00004 0.00000 -0.00025 -0.00025 2.86197 R8 4.32802 0.00002 0.00000 -0.00112 -0.00112 4.32690 R9 2.65263 -0.00005 0.00000 -0.00023 -0.00023 2.65239 R10 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R11 2.05547 -0.00001 0.00000 0.00000 0.00000 2.05547 R12 2.06662 -0.00003 0.00000 -0.00031 -0.00031 2.06631 R13 2.07479 0.00000 0.00000 -0.00002 -0.00002 2.07477 R14 2.94498 0.00003 0.00000 -0.00002 -0.00002 2.94496 R15 7.06363 -0.00001 0.00000 -0.00074 -0.00075 7.06288 R16 2.07474 0.00001 0.00000 0.00005 0.00005 2.07479 R17 2.06650 -0.00003 0.00000 -0.00006 -0.00006 2.06644 R18 2.79574 0.00000 0.00000 0.00001 0.00001 2.79576 R19 2.64591 0.00003 0.00000 0.00000 0.00000 2.64591 R20 2.27172 -0.00001 0.00000 -0.00002 -0.00002 2.27170 R21 2.64088 0.00021 0.00000 0.00072 0.00072 2.64160 R22 2.04138 -0.00007 0.00000 -0.00031 -0.00031 2.04106 R23 2.79565 -0.00002 0.00000 -0.00007 -0.00007 2.79558 R24 2.04105 0.00002 0.00000 0.00009 0.00009 2.04114 R25 2.64581 0.00005 0.00000 0.00015 0.00015 2.64596 R26 2.27177 0.00001 0.00000 -0.00003 -0.00003 2.27174 A1 2.08842 0.00001 0.00000 -0.00004 -0.00004 2.08838 A2 2.08293 -0.00002 0.00000 -0.00041 -0.00041 2.08253 A3 1.65474 -0.00002 0.00000 -0.00062 -0.00062 1.65412 A4 2.02681 0.00001 0.00000 0.00017 0.00017 2.02698 A5 1.71484 0.00003 0.00000 0.00128 0.00128 1.71611 A6 1.73040 0.00001 0.00000 0.00001 0.00001 1.73041 A7 2.08823 0.00003 0.00000 0.00007 0.00007 2.08830 A8 2.08254 -0.00002 0.00000 -0.00014 -0.00014 2.08240 A9 1.65457 -0.00004 0.00000 -0.00038 -0.00038 1.65420 A10 2.02645 0.00000 0.00000 0.00003 0.00003 2.02648 A11 1.71622 -0.00001 0.00000 0.00011 0.00011 1.71633 A12 1.73137 0.00005 0.00000 0.00036 0.00036 1.73172 A13 2.06930 0.00003 0.00000 0.00009 0.00009 2.06938 A14 2.09748 -0.00001 0.00000 0.00010 0.00010 2.09758 A15 2.08806 -0.00001 0.00000 0.00010 0.00010 2.08816 A16 2.06941 0.00003 0.00000 0.00037 0.00037 2.06978 A17 2.09761 -0.00003 0.00000 -0.00020 -0.00020 2.09741 A18 2.08800 0.00000 0.00000 0.00003 0.00003 2.08804 A19 1.93480 -0.00003 0.00000 -0.00055 -0.00055 1.93426 A20 1.85727 0.00001 0.00000 0.00025 0.00025 1.85753 A21 1.96962 0.00000 0.00000 0.00020 0.00020 1.96982 A22 1.83973 0.00000 0.00000 0.00013 0.00013 1.83986 A23 1.94920 0.00003 0.00000 -0.00011 -0.00011 1.94909 A24 1.90600 -0.00002 0.00000 0.00011 0.00011 1.90611 A25 1.31356 0.00001 0.00000 0.00006 0.00006 1.31362 A26 1.96932 0.00002 0.00000 0.00016 0.00016 1.96948 A27 1.85822 -0.00002 0.00000 -0.00031 -0.00031 1.85791 A28 1.93391 -0.00001 0.00000 0.00003 0.00003 1.93394 A29 1.90625 -0.00001 0.00000 -0.00002 -0.00002 1.90623 A30 1.94908 0.00002 0.00000 0.00018 0.00018 1.94926 A31 1.83995 0.00000 0.00000 -0.00007 -0.00007 1.83988 A32 1.88602 -0.00006 0.00000 -0.00010 -0.00010 1.88592 A33 2.27657 0.00003 0.00000 0.00004 0.00004 2.27662 A34 2.12040 0.00003 0.00000 0.00005 0.00005 2.12045 A35 1.73146 0.00002 0.00000 0.00074 0.00074 1.73221 A36 1.86740 -0.00003 0.00000 -0.00030 -0.00030 1.86710 A37 1.58989 0.00000 0.00000 -0.00012 -0.00012 1.58977 A38 1.87245 0.00001 0.00000 -0.00003 -0.00003 1.87242 A39 2.08071 0.00000 0.00000 0.00125 0.00125 2.08196 A40 2.20616 0.00000 0.00000 -0.00128 -0.00128 2.20489 A41 1.86626 -0.00001 0.00000 0.00046 0.00046 1.86672 A42 1.73198 0.00006 0.00000 0.00148 0.00148 1.73345 A43 1.58780 -0.00002 0.00000 -0.00074 -0.00074 1.58705 A44 1.87269 -0.00001 0.00000 -0.00004 -0.00004 1.87265 A45 2.20550 0.00005 0.00000 0.00082 0.00082 2.20633 A46 2.08277 -0.00006 0.00000 -0.00138 -0.00138 2.08139 A47 1.88606 -0.00004 0.00000 -0.00018 -0.00018 1.88588 A48 2.27650 0.00004 0.00000 0.00023 0.00023 2.27672 A49 2.12043 0.00000 0.00000 -0.00004 -0.00004 2.12039 A50 1.89893 0.00009 0.00000 0.00026 0.00026 1.89919 A51 0.69321 0.00003 0.00000 -0.00026 -0.00026 0.69295 D1 -2.96857 -0.00003 0.00000 -0.00043 -0.00043 -2.96900 D2 -0.08056 0.00000 0.00000 0.00047 0.00047 -0.08009 D3 0.62071 -0.00002 0.00000 0.00023 0.00023 0.62094 D4 -2.77447 0.00001 0.00000 0.00113 0.00113 -2.77333 D5 -1.18244 -0.00001 0.00000 0.00068 0.00068 -1.18176 D6 1.70557 0.00002 0.00000 0.00158 0.00158 1.70715 D7 -0.58877 0.00003 0.00000 0.00068 0.00068 -0.58809 D8 1.50210 0.00001 0.00000 0.00054 0.00054 1.50264 D9 -2.78898 0.00000 0.00000 0.00030 0.00030 -2.78868 D10 2.98515 0.00005 0.00000 0.00137 0.00137 2.98652 D11 -1.20717 0.00002 0.00000 0.00123 0.00123 -1.20594 D12 0.78494 0.00001 0.00000 0.00099 0.00099 0.78592 D13 1.17107 0.00000 0.00000 -0.00016 -0.00016 1.17091 D14 -3.02125 -0.00002 0.00000 -0.00030 -0.00030 -3.02155 D15 -1.02915 -0.00003 0.00000 -0.00054 -0.00054 -1.02969 D16 1.01276 0.00000 0.00000 0.00045 0.00045 1.01321 D17 2.95650 0.00001 0.00000 0.00112 0.00112 2.95762 D18 -1.23325 -0.00004 0.00000 -0.00026 -0.00026 -1.23351 D19 3.12335 0.00001 0.00000 0.00051 0.00051 3.12386 D20 -1.21609 0.00002 0.00000 0.00118 0.00118 -1.21491 D21 0.87735 -0.00003 0.00000 -0.00021 -0.00021 0.87714 D22 -1.09514 0.00003 0.00000 0.00102 0.00102 -1.09413 D23 0.84860 0.00004 0.00000 0.00169 0.00169 0.85029 D24 2.94203 -0.00001 0.00000 0.00030 0.00030 2.94234 D25 2.96913 0.00003 0.00000 0.00089 0.00089 2.97002 D26 0.08194 -0.00002 0.00000 -0.00038 -0.00038 0.08156 D27 -0.62257 0.00004 0.00000 0.00081 0.00081 -0.62176 D28 2.77343 -0.00001 0.00000 -0.00046 -0.00046 2.77297 D29 1.18152 0.00006 0.00000 0.00097 0.00097 1.18249 D30 -1.70567 0.00001 0.00000 -0.00030 -0.00030 -1.70597 D31 2.78928 -0.00002 0.00000 -0.00036 -0.00036 2.78893 D32 -1.50213 -0.00002 0.00000 -0.00034 -0.00034 -1.50247 D33 0.58797 -0.00004 0.00000 0.00008 0.00008 0.58805 D34 -0.78693 0.00000 0.00000 -0.00042 -0.00042 -0.78735 D35 1.20484 -0.00001 0.00000 -0.00041 -0.00041 1.20443 D36 -2.98824 -0.00002 0.00000 0.00001 0.00001 -2.98823 D37 1.02917 0.00001 0.00000 -0.00009 -0.00009 1.02908 D38 3.02094 0.00000 0.00000 -0.00007 -0.00007 3.02086 D39 -1.17215 -0.00001 0.00000 0.00034 0.00034 -1.17180 D40 -2.96161 0.00002 0.00000 0.00041 0.00041 -2.96121 D41 -1.01799 0.00003 0.00000 0.00058 0.00058 -1.01741 D42 1.22989 0.00002 0.00000 -0.00093 -0.00093 1.22896 D43 1.21095 0.00000 0.00000 0.00039 0.00039 1.21134 D44 -3.12861 0.00002 0.00000 0.00056 0.00056 -3.12805 D45 -0.88074 0.00000 0.00000 -0.00094 -0.00094 -0.88168 D46 -0.85397 -0.00001 0.00000 0.00024 0.00024 -0.85373 D47 1.08965 0.00001 0.00000 0.00041 0.00041 1.09006 D48 -2.94566 -0.00001 0.00000 -0.00109 -0.00109 -2.94675 D49 0.00171 -0.00003 0.00000 -0.00102 -0.00102 0.00069 D50 -2.88773 -0.00005 0.00000 -0.00188 -0.00188 -2.88961 D51 2.89030 0.00002 0.00000 0.00025 0.00025 2.89055 D52 0.00086 0.00000 0.00000 -0.00062 -0.00062 0.00025 D53 -0.48996 0.00001 0.00000 0.00013 0.00013 -0.48983 D54 -2.49273 0.00001 0.00000 0.00002 0.00002 -2.49271 D55 1.72267 0.00001 0.00000 -0.00012 -0.00012 1.72255 D56 0.00093 -0.00002 0.00000 -0.00068 -0.00068 0.00025 D57 -2.06204 0.00000 0.00000 -0.00037 -0.00037 -2.06241 D58 2.19298 0.00000 0.00000 -0.00037 -0.00037 2.19260 D59 -2.19264 0.00000 0.00000 -0.00001 -0.00001 -2.19265 D60 2.02758 0.00002 0.00000 0.00029 0.00029 2.02787 D61 -0.00059 0.00002 0.00000 0.00029 0.00029 -0.00030 D62 2.06273 -0.00001 0.00000 -0.00017 -0.00017 2.06256 D63 -0.00024 0.00001 0.00000 0.00014 0.00014 -0.00010 D64 -2.02841 0.00001 0.00000 0.00014 0.00014 -2.02827 D65 -1.66909 -0.00001 0.00000 -0.00109 -0.00109 -1.67018 D66 1.86304 0.00002 0.00000 0.00117 0.00117 1.86421 D67 -0.07658 0.00004 0.00000 0.00121 0.00121 -0.07536 D68 -2.73632 0.00003 0.00000 0.00175 0.00175 -2.73457 D69 -1.25709 0.00000 0.00000 0.00162 0.00162 -1.25547 D70 3.08648 0.00002 0.00000 0.00166 0.00166 3.08814 D71 0.42674 0.00001 0.00000 0.00220 0.00220 0.42894 D72 0.12290 -0.00002 0.00000 0.00001 0.00001 0.12291 D73 -3.03785 0.00001 0.00000 -0.00038 -0.00038 -3.03824 D74 0.00293 0.00000 0.00000 -0.00073 -0.00073 0.00220 D75 -1.84176 -0.00006 0.00000 -0.00256 -0.00256 -1.84432 D76 1.82247 -0.00001 0.00000 -0.00092 -0.00092 1.82155 D77 1.84741 0.00002 0.00000 -0.00003 -0.00003 1.84739 D78 0.00273 -0.00004 0.00000 -0.00186 -0.00186 0.00086 D79 -2.61623 0.00001 0.00000 -0.00022 -0.00022 -2.61645 D80 -1.82071 0.00003 0.00000 0.00033 0.00033 -1.82038 D81 2.61779 -0.00003 0.00000 -0.00151 -0.00151 2.61628 D82 -0.00116 0.00002 0.00000 0.00013 0.00013 -0.00103 D83 -1.21959 -0.00005 0.00000 -0.00170 -0.00170 -1.22129 D84 2.50410 -0.00006 0.00000 -0.00164 -0.00164 2.50247 D85 -1.86663 0.00002 0.00000 0.00082 0.00082 -1.86581 D86 1.25319 0.00001 0.00000 0.00147 0.00147 1.25466 D87 0.07202 0.00003 0.00000 0.00190 0.00190 0.07392 D88 -3.09135 0.00002 0.00000 0.00255 0.00255 -3.08880 D89 2.73441 0.00002 0.00000 0.00114 0.00114 2.73555 D90 -0.42896 0.00001 0.00000 0.00179 0.00179 -0.42717 D91 -0.12121 -0.00001 0.00000 -0.00116 -0.00116 -0.12237 D92 3.03982 0.00000 0.00000 -0.00174 -0.00174 3.03807 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008341 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-1.073354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329657 -1.474985 0.113944 2 6 0 -1.194162 1.255351 0.038164 3 6 0 -2.168524 0.616057 -0.722039 4 6 0 -2.237674 -0.785292 -0.683384 5 1 0 -1.258644 -2.557294 0.035783 6 1 0 -1.017686 2.319670 -0.098399 7 1 0 -2.697827 1.159502 -1.501530 8 1 0 -2.819832 -1.315968 -1.433439 9 6 0 -0.814706 0.684740 1.388754 10 1 0 0.167252 1.049157 1.702735 11 1 0 -1.526266 1.102178 2.113226 12 6 0 -0.892077 -0.871139 1.432100 13 1 0 -1.639419 -1.175235 2.176721 14 1 0 0.049861 -1.313316 1.768259 15 6 0 1.678012 0.877892 -0.320219 16 6 0 0.562448 0.465903 -1.200307 17 6 0 0.495510 -0.929790 -1.160188 18 6 0 1.568054 -1.395667 -0.254038 19 8 0 2.186887 -0.269017 0.301131 20 1 0 0.285599 1.096147 -2.032611 21 1 0 0.156793 -1.578548 -1.954577 22 8 0 2.128293 1.968632 -0.090760 23 8 0 1.911885 -2.509566 0.039527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734746 0.000000 3 C 2.403128 1.391397 0.000000 4 C 1.391368 2.402867 1.403586 0.000000 5 H 1.087448 3.813191 3.387083 2.148416 0.000000 6 H 3.813375 1.087460 2.148407 3.386941 4.884756 7 H 3.379669 2.154264 1.087703 2.159473 4.271902 8 H 2.154136 3.379363 2.159401 1.087707 2.477259 9 C 2.560221 1.514490 2.508583 2.911973 3.540960 10 H 3.337108 2.160269 3.394548 3.852588 4.221185 11 H 3.267653 2.107045 2.947463 3.448140 4.216530 12 C 1.514478 2.560521 2.912281 2.508639 2.219728 13 H 2.107334 3.267940 3.448405 2.947909 2.576567 14 H 2.160084 3.337494 3.852959 3.394433 2.502226 15 C 3.843254 2.918954 3.876320 4.269738 4.533341 16 C 3.012368 2.289698 2.776598 3.110206 3.739520 17 C 2.291698 3.010959 3.111060 2.778222 2.675102 18 C 2.922059 3.839676 4.269435 3.878204 3.069787 19 O 3.722295 3.718110 4.560684 4.562077 4.144671 20 H 3.718531 2.550127 2.823261 3.424490 4.473317 21 H 2.549321 3.718478 3.426739 2.824652 2.631147 22 O 4.884447 3.400603 4.548693 5.195861 5.654322 23 O 3.403453 4.880792 5.196080 4.551326 3.170890 6 7 8 9 10 6 H 0.000000 7 H 2.477427 0.000000 8 H 4.271759 2.479409 0.000000 9 C 2.219419 3.482138 3.998516 0.000000 10 H 2.502471 4.299787 4.934782 1.093447 0.000000 11 H 2.575311 3.800302 4.483254 1.097921 1.743364 12 C 3.541110 3.998801 3.482158 1.558404 2.209742 13 H 4.216289 4.483386 3.800847 2.181869 2.904591 14 H 4.221688 4.935193 4.299536 2.209915 2.366295 15 C 3.065080 4.541230 5.126683 3.028455 2.530626 16 C 2.673476 3.346821 3.830043 2.940694 2.987310 17 C 3.738468 3.831325 3.348924 3.289449 3.495756 18 C 4.529239 5.126682 4.544324 3.564324 3.430506 19 O 4.138866 5.399137 5.401118 3.331987 2.789445 20 H 2.633768 3.030988 3.977563 3.617412 3.737516 21 H 4.474472 3.981334 3.033287 4.152607 4.503429 22 O 3.165512 5.092779 6.088951 3.535334 2.812070 23 O 5.650038 6.089857 5.097397 4.411157 4.298200 11 12 13 14 15 11 H 0.000000 12 C 2.181767 0.000000 13 H 2.281106 1.097933 0.000000 14 H 2.904787 1.093513 1.743437 0.000000 15 C 4.029808 3.568625 4.631996 3.437151 0.000000 16 C 3.968258 3.291335 4.352686 3.498678 1.479450 17 C 4.351058 2.940883 3.969021 2.986887 2.317665 18 C 4.627957 3.028272 4.030517 2.530094 2.277179 19 O 4.353317 3.334915 4.356568 2.794620 1.400154 20 H 4.524473 4.154679 5.155905 4.506406 2.217823 21 H 5.154221 3.615264 4.522904 3.733803 3.319538 22 O 4.354779 4.416563 5.405648 4.306624 1.202130 23 O 5.400538 3.533541 4.354286 2.808321 3.414526 16 17 18 19 20 16 C 0.000000 17 C 1.397873 0.000000 18 C 2.317782 1.479358 0.000000 19 O 2.330928 2.330843 1.400181 0.000000 20 H 1.080085 2.215763 3.319210 3.305287 0.000000 21 H 2.216587 1.080125 2.217417 3.305203 2.678931 22 O 2.437450 3.494353 3.414533 2.272462 2.815589 23 O 3.494508 2.437443 1.202153 2.272470 4.465393 21 22 23 21 H 0.000000 22 O 4.465771 0.000000 23 O 2.814888 4.485316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413332 -1.366541 0.097521 2 6 0 -1.407386 1.368195 0.102277 3 6 0 -2.331301 0.706124 -0.700239 4 6 0 -2.333954 -0.697458 -0.702908 5 1 0 -1.288538 -2.441510 -0.009309 6 1 0 -1.279009 2.443228 0.000336 7 1 0 -2.867160 1.246585 -1.477320 8 1 0 -2.871695 -1.232815 -1.482225 9 6 0 -1.033619 0.776728 1.445461 10 1 0 -0.078157 1.177827 1.794515 11 1 0 -1.781669 1.138543 2.163056 12 6 0 -1.037170 -0.781669 1.442909 13 1 0 -1.786770 -1.142554 2.159372 14 1 0 -0.083452 -1.188459 1.790349 15 6 0 1.487409 1.137799 -0.193316 16 6 0 0.414465 0.699520 -1.112815 17 6 0 0.413713 -0.698352 -1.113805 18 6 0 1.485248 -1.139379 -0.194126 19 8 0 2.035674 -0.001509 0.408194 20 1 0 0.127798 1.340148 -1.933790 21 1 0 0.125804 -1.338783 -1.934553 22 8 0 1.879103 2.241411 0.078223 23 8 0 1.875024 -2.243903 0.076561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957968 0.8576587 0.6606435 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1647139822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 0.000143 -0.000503 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310640 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028743 0.000093610 -0.000019212 2 6 -0.000046031 0.000018811 -0.000009960 3 6 0.000003702 -0.000108723 -0.000022540 4 6 -0.000005881 0.000024470 -0.000028555 5 1 -0.000029061 -0.000002560 0.000029222 6 1 -0.000005760 0.000001079 -0.000004070 7 1 -0.000000587 -0.000001334 0.000005443 8 1 -0.000007074 0.000000758 0.000001627 9 6 -0.000010814 -0.000021991 0.000022511 10 1 0.000050977 0.000021286 0.000006868 11 1 -0.000000178 0.000001012 0.000002616 12 6 0.000024852 -0.000029377 -0.000016096 13 1 -0.000006457 0.000002969 -0.000004455 14 1 0.000010884 0.000002585 0.000006902 15 6 -0.000001715 0.000019356 0.000027078 16 6 0.000016692 -0.000131017 -0.000027578 17 6 -0.000015237 -0.000048321 0.000042909 18 6 -0.000007460 -0.000004368 -0.000041814 19 8 0.000018020 0.000031082 0.000002131 20 1 0.000013588 0.000090450 0.000026006 21 1 0.000033379 0.000037413 -0.000019343 22 8 0.000005750 0.000003998 0.000000689 23 8 -0.000012847 -0.000001186 0.000019623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131017 RMS 0.000032689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068527 RMS 0.000013721 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03327 0.00024 0.00187 0.00513 0.00774 Eigenvalues --- 0.01144 0.01282 0.01304 0.01540 0.01630 Eigenvalues --- 0.01934 0.02432 0.02631 0.02978 0.03117 Eigenvalues --- 0.03390 0.03649 0.03803 0.03996 0.04094 Eigenvalues --- 0.04199 0.04513 0.04786 0.04837 0.04970 Eigenvalues --- 0.05849 0.06030 0.06486 0.06801 0.07239 Eigenvalues --- 0.08036 0.09071 0.10274 0.10479 0.11023 Eigenvalues --- 0.13841 0.14708 0.14882 0.17750 0.18943 Eigenvalues --- 0.20735 0.21352 0.22174 0.23357 0.25852 Eigenvalues --- 0.26410 0.29109 0.29656 0.30030 0.31713 Eigenvalues --- 0.33409 0.33895 0.34094 0.34320 0.34339 Eigenvalues --- 0.34749 0.35901 0.36077 0.36587 0.38893 Eigenvalues --- 0.54174 0.93328 0.944161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D71 D27 1 0.59897 0.51077 -0.13245 -0.12998 0.12601 D28 D7 D79 D3 D90 1 0.12000 0.11855 -0.11721 -0.11700 0.11523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06163 -0.07725 0.00001 -0.03327 2 R2 0.00262 -0.00809 0.00002 0.00024 3 R3 0.02269 -0.00604 0.00001 0.00187 4 R4 -0.45213 0.59897 0.00001 0.00513 5 R5 0.06221 -0.05282 0.00000 0.00774 6 R6 0.00261 0.00055 -0.00001 0.01144 7 R7 0.02359 -0.02116 -0.00001 0.01282 8 R8 -0.48333 0.51077 0.00000 0.01304 9 R9 -0.03789 0.06046 -0.00001 0.01540 10 R10 -0.00057 0.00066 -0.00002 0.01630 11 R11 -0.00058 0.00158 0.00003 0.01934 12 R12 0.00971 0.00395 0.00002 0.02432 13 R13 -0.00213 0.00081 0.00000 0.02631 14 R14 0.00057 0.00826 0.00002 0.02978 15 R15 0.05937 0.08293 -0.00001 0.03117 16 R16 -0.00190 0.00209 0.00002 0.03390 17 R17 0.00100 -0.00324 0.00002 0.03649 18 R18 0.01906 -0.00245 -0.00001 0.03803 19 R19 -0.00238 -0.00818 0.00000 0.03996 20 R20 -0.00212 -0.00020 0.00001 0.04094 21 R21 0.07307 -0.08073 -0.00002 0.04199 22 R22 0.01234 -0.00855 -0.00001 0.04513 23 R23 0.02043 -0.00676 0.00002 0.04786 24 R24 0.00710 -0.00227 0.00000 0.04837 25 R25 -0.00128 0.00607 -0.00001 0.04970 26 R26 -0.00213 0.00004 0.00001 0.05849 27 A1 -0.02068 0.02358 -0.00002 0.06030 28 A2 -0.02420 0.02335 0.00002 0.06486 29 A3 0.02450 -0.05011 0.00000 0.06801 30 A4 -0.01865 0.02462 -0.00001 0.07239 31 A5 0.05381 -0.06988 0.00006 0.08036 32 A6 0.06821 -0.04452 0.00003 0.09071 33 A7 -0.01980 0.00162 0.00002 0.10274 34 A8 -0.02714 0.02674 0.00001 0.10479 35 A9 0.03185 -0.06781 0.00000 0.11023 36 A10 -0.01427 0.01883 0.00002 0.13841 37 A11 0.04485 -0.01272 0.00007 0.14708 38 A12 0.06358 -0.02686 0.00001 0.14882 39 A13 -0.02069 0.02016 -0.00001 0.17750 40 A14 0.00938 0.00049 0.00002 0.18943 41 A15 0.02493 -0.01868 -0.00002 0.20735 42 A16 -0.02111 0.02409 -0.00001 0.21352 43 A17 0.01114 -0.00769 0.00002 0.22174 44 A18 0.02444 -0.01927 -0.00002 0.23357 45 A19 0.00079 -0.00739 0.00002 0.25852 46 A20 0.00204 -0.00667 0.00004 0.26410 47 A21 -0.01272 0.01610 0.00002 0.29109 48 A22 0.00912 -0.00008 0.00004 0.29656 49 A23 -0.00650 0.00258 0.00002 0.30030 50 A24 0.00954 -0.00621 0.00001 0.31713 51 A25 -0.05685 0.05152 0.00001 0.33409 52 A26 -0.02281 0.02284 0.00000 0.33895 53 A27 0.01239 -0.00776 0.00000 0.34094 54 A28 -0.00178 -0.00236 0.00000 0.34320 55 A29 0.00610 -0.01133 -0.00002 0.34339 56 A30 0.00469 0.00119 0.00000 0.34749 57 A31 0.00391 -0.00533 0.00002 0.35901 58 A32 0.00725 -0.00911 0.00000 0.36077 59 A33 -0.00668 0.00461 0.00001 0.36587 60 A34 -0.00046 0.00507 0.00003 0.38893 61 A35 0.03101 -0.05782 -0.00008 0.54174 62 A36 0.01700 0.01527 0.00000 0.93328 63 A37 0.10057 -0.07432 0.00001 0.94416 64 A38 -0.01045 0.02035 0.000001000.00000 65 A39 -0.01696 -0.01150 0.000001000.00000 66 A40 -0.05329 0.05125 0.000001000.00000 67 A41 0.01313 -0.04977 0.000001000.00000 68 A42 0.03950 -0.00207 0.000001000.00000 69 A43 0.10166 -0.05595 0.000001000.00000 70 A44 -0.01499 0.00485 0.000001000.00000 71 A45 -0.05847 0.04997 0.000001000.00000 72 A46 -0.00902 0.00345 0.000001000.00000 73 A47 0.00897 -0.00176 0.000001000.00000 74 A48 -0.00758 0.00638 0.000001000.00000 75 A49 -0.00134 -0.00440 0.000001000.00000 76 A50 0.01291 -0.00941 0.000001000.00000 77 A51 -0.10268 0.09113 0.000001000.00000 78 D1 -0.04554 0.06669 0.000001000.00000 79 D2 0.02212 0.05124 0.000001000.00000 80 D3 0.11676 -0.11700 0.000001000.00000 81 D4 0.18442 -0.13245 0.000001000.00000 82 D5 0.02778 -0.04022 0.000001000.00000 83 D6 0.09545 -0.05567 0.000001000.00000 84 D7 -0.12348 0.11855 0.000001000.00000 85 D8 -0.12112 0.11280 0.000001000.00000 86 D9 -0.11059 0.10110 0.000001000.00000 87 D10 0.03371 -0.05860 0.000001000.00000 88 D11 0.03607 -0.06435 0.000001000.00000 89 D12 0.04659 -0.07606 0.000001000.00000 90 D13 -0.06007 0.03901 0.000001000.00000 91 D14 -0.05771 0.03326 0.000001000.00000 92 D15 -0.04718 0.02155 0.000001000.00000 93 D16 0.00518 -0.01589 0.000001000.00000 94 D17 0.00825 -0.02615 0.000001000.00000 95 D18 0.02370 -0.03398 0.000001000.00000 96 D19 -0.00071 -0.01564 0.000001000.00000 97 D20 0.00236 -0.02591 0.000001000.00000 98 D21 0.01782 -0.03374 0.000001000.00000 99 D22 0.01117 -0.01950 0.000001000.00000 100 D23 0.01424 -0.02976 0.000001000.00000 101 D24 0.02969 -0.03759 0.000001000.00000 102 D25 0.03764 0.00472 0.000001000.00000 103 D26 -0.02619 -0.00129 0.000001000.00000 104 D27 -0.11711 0.12601 0.000001000.00000 105 D28 -0.18094 0.12000 0.000001000.00000 106 D29 -0.02980 0.06003 0.000001000.00000 107 D30 -0.09364 0.05402 0.000001000.00000 108 D31 0.08156 -0.10283 0.000001000.00000 109 D32 0.09382 -0.11023 0.000001000.00000 110 D33 0.09951 -0.11289 0.000001000.00000 111 D34 -0.06909 0.00985 0.000001000.00000 112 D35 -0.05683 0.00244 0.000001000.00000 113 D36 -0.05115 -0.00022 0.000001000.00000 114 D37 0.01309 -0.01400 0.000001000.00000 115 D38 0.02535 -0.02140 0.000001000.00000 116 D39 0.03104 -0.02406 0.000001000.00000 117 D40 -0.01413 -0.03030 0.000001000.00000 118 D41 -0.00833 -0.02635 0.000001000.00000 119 D42 -0.02041 0.00289 0.000001000.00000 120 D43 -0.00913 -0.01462 0.000001000.00000 121 D44 -0.00334 -0.01067 0.000001000.00000 122 D45 -0.01542 0.01857 0.000001000.00000 123 D46 -0.02219 -0.02411 0.000001000.00000 124 D47 -0.01640 -0.02015 0.000001000.00000 125 D48 -0.02848 0.00908 0.000001000.00000 126 D49 0.00845 -0.01127 0.000001000.00000 127 D50 -0.05691 0.00242 0.000001000.00000 128 D51 0.06967 -0.00249 0.000001000.00000 129 D52 0.00431 0.01120 0.000001000.00000 130 D53 0.05019 -0.04028 0.000001000.00000 131 D54 0.04244 -0.02888 0.000001000.00000 132 D55 0.02895 -0.02274 0.000001000.00000 133 D56 0.01610 -0.00743 0.000001000.00000 134 D57 0.01072 -0.00439 0.000001000.00000 135 D58 -0.00056 0.00841 0.000001000.00000 136 D59 0.03033 -0.01232 0.000001000.00000 137 D60 0.02495 -0.00927 0.000001000.00000 138 D61 0.01367 0.00353 0.000001000.00000 139 D62 0.01709 -0.00991 0.000001000.00000 140 D63 0.01171 -0.00686 0.000001000.00000 141 D64 0.00044 0.00594 0.000001000.00000 142 D65 0.07103 -0.08757 0.000001000.00000 143 D66 0.04690 0.02431 0.000001000.00000 144 D67 0.01919 0.02462 0.000001000.00000 145 D68 0.17869 -0.09891 0.000001000.00000 146 D69 0.04055 -0.00676 0.000001000.00000 147 D70 0.01285 -0.00645 0.000001000.00000 148 D71 0.17234 -0.12998 0.000001000.00000 149 D72 -0.02622 -0.03727 0.000001000.00000 150 D73 -0.02066 -0.00953 0.000001000.00000 151 D74 0.00248 0.02486 0.000001000.00000 152 D75 -0.04118 0.04562 0.000001000.00000 153 D76 0.12039 -0.06677 0.000001000.00000 154 D77 0.04003 -0.02558 0.000001000.00000 155 D78 -0.00363 -0.00482 0.000001000.00000 156 D79 0.15793 -0.11721 0.000001000.00000 157 D80 -0.11963 0.08579 0.000001000.00000 158 D81 -0.16329 0.10655 0.000001000.00000 159 D82 -0.00173 -0.00584 0.000001000.00000 160 D83 -0.03824 0.04149 0.000001000.00000 161 D84 0.13860 -0.09316 0.000001000.00000 162 D85 -0.03865 0.03679 0.000001000.00000 163 D86 -0.03576 0.04943 0.000001000.00000 164 D87 -0.01312 -0.01677 0.000001000.00000 165 D88 -0.01022 -0.00413 0.000001000.00000 166 D89 -0.17838 0.10259 0.000001000.00000 167 D90 -0.17548 0.11523 0.000001000.00000 168 D91 0.02384 0.03355 0.000001000.00000 169 D92 0.02137 0.02212 0.000001000.00000 RFO step: Lambda0=6.041589198D-09 Lambda=-1.51169303D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764271 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62930 -0.00001 0.00000 0.00075 0.00076 2.63006 R2 2.05498 0.00000 0.00000 -0.00002 -0.00002 2.05496 R3 2.86195 -0.00001 0.00000 0.00009 0.00010 2.86205 R4 4.33068 0.00003 0.00000 0.00218 0.00218 4.33287 R5 2.62936 0.00004 0.00000 0.00040 0.00040 2.62976 R6 2.05500 0.00000 0.00000 0.00001 0.00001 2.05501 R7 2.86197 0.00003 0.00000 0.00022 0.00023 2.86220 R8 4.32690 0.00001 0.00000 0.00460 0.00458 4.33148 R9 2.65239 -0.00007 0.00000 0.00029 0.00030 2.65269 R10 2.05546 -0.00001 0.00000 0.00000 0.00000 2.05547 R11 2.05547 0.00000 0.00000 -0.00001 -0.00001 2.05546 R12 2.06631 0.00004 0.00000 0.00070 0.00073 2.06704 R13 2.07477 0.00000 0.00000 0.00005 0.00005 2.07482 R14 2.94496 -0.00002 0.00000 -0.00007 -0.00007 2.94489 R15 7.06288 0.00000 0.00000 -0.00548 -0.00549 7.05739 R16 2.07479 0.00000 0.00000 -0.00003 -0.00003 2.07477 R17 2.06644 0.00001 0.00000 0.00012 0.00012 2.06656 R18 2.79576 0.00002 0.00000 0.00048 0.00048 2.79624 R19 2.64591 -0.00001 0.00000 0.00004 0.00005 2.64595 R20 2.27170 0.00001 0.00000 0.00006 0.00006 2.27176 R21 2.64160 -0.00001 0.00000 -0.00023 -0.00024 2.64136 R22 2.04106 0.00003 0.00000 0.00056 0.00058 2.04164 R23 2.79558 -0.00002 0.00000 -0.00057 -0.00057 2.79501 R24 2.04114 -0.00002 0.00000 -0.00014 -0.00014 2.04100 R25 2.64596 0.00003 0.00000 0.00048 0.00048 2.64644 R26 2.27174 0.00000 0.00000 -0.00007 -0.00007 2.27167 A1 2.08838 -0.00001 0.00000 0.00043 0.00043 2.08881 A2 2.08253 0.00003 0.00000 0.00092 0.00092 2.08345 A3 1.65412 0.00002 0.00000 -0.00042 -0.00042 1.65369 A4 2.02698 -0.00002 0.00000 -0.00058 -0.00058 2.02640 A5 1.71611 0.00001 0.00000 -0.00072 -0.00071 1.71540 A6 1.73041 -0.00002 0.00000 -0.00062 -0.00063 1.72978 A7 2.08830 0.00000 0.00000 0.00085 0.00085 2.08915 A8 2.08240 0.00001 0.00000 -0.00060 -0.00060 2.08180 A9 1.65420 0.00001 0.00000 0.00183 0.00182 1.65602 A10 2.02648 -0.00001 0.00000 -0.00065 -0.00065 2.02583 A11 1.71633 0.00000 0.00000 0.00075 0.00076 1.71709 A12 1.73172 -0.00002 0.00000 -0.00168 -0.00168 1.73004 A13 2.06938 0.00001 0.00000 0.00021 0.00020 2.06958 A14 2.09758 0.00000 0.00000 0.00009 0.00010 2.09768 A15 2.08816 0.00000 0.00000 0.00002 0.00002 2.08819 A16 2.06978 -0.00001 0.00000 -0.00021 -0.00021 2.06957 A17 2.09741 0.00001 0.00000 -0.00017 -0.00017 2.09724 A18 2.08804 0.00001 0.00000 0.00041 0.00042 2.08845 A19 1.93426 0.00001 0.00000 -0.00024 -0.00024 1.93402 A20 1.85753 0.00001 0.00000 0.00013 0.00012 1.85765 A21 1.96982 -0.00002 0.00000 -0.00041 -0.00043 1.96939 A22 1.83986 0.00000 0.00000 0.00017 0.00017 1.84003 A23 1.94909 0.00001 0.00000 0.00021 0.00022 1.94931 A24 1.90611 0.00000 0.00000 0.00019 0.00020 1.90631 A25 1.31362 0.00000 0.00000 0.00113 0.00112 1.31474 A26 1.96948 0.00000 0.00000 0.00071 0.00070 1.97018 A27 1.85791 0.00000 0.00000 0.00018 0.00019 1.85810 A28 1.93394 0.00001 0.00000 -0.00019 -0.00018 1.93376 A29 1.90623 -0.00001 0.00000 -0.00023 -0.00022 1.90601 A30 1.94926 0.00000 0.00000 -0.00023 -0.00023 1.94903 A31 1.83988 0.00000 0.00000 -0.00030 -0.00031 1.83957 A32 1.88592 -0.00001 0.00000 -0.00010 -0.00010 1.88582 A33 2.27662 0.00001 0.00000 0.00001 0.00001 2.27663 A34 2.12045 0.00000 0.00000 0.00008 0.00008 2.12053 A35 1.73221 0.00000 0.00000 0.00230 0.00229 1.73450 A36 1.86710 -0.00001 0.00000 0.00108 0.00106 1.86816 A37 1.58977 -0.00001 0.00000 -0.00155 -0.00153 1.58824 A38 1.87242 0.00001 0.00000 -0.00029 -0.00029 1.87214 A39 2.08196 -0.00002 0.00000 -0.00147 -0.00149 2.08047 A40 2.20489 0.00002 0.00000 0.00090 0.00091 2.20580 A41 1.86672 -0.00001 0.00000 -0.00128 -0.00131 1.86541 A42 1.73345 0.00001 0.00000 -0.00395 -0.00395 1.72951 A43 1.58705 0.00001 0.00000 0.00271 0.00273 1.58978 A44 1.87265 0.00000 0.00000 0.00060 0.00060 1.87325 A45 2.20633 -0.00001 0.00000 -0.00051 -0.00051 2.20582 A46 2.08139 0.00001 0.00000 0.00097 0.00097 2.08236 A47 1.88588 0.00000 0.00000 -0.00044 -0.00044 1.88544 A48 2.27672 0.00000 0.00000 0.00033 0.00033 2.27706 A49 2.12039 0.00000 0.00000 0.00012 0.00012 2.12051 A50 1.89919 0.00000 0.00000 0.00009 0.00009 1.89929 A51 0.69295 0.00001 0.00000 0.00636 0.00637 0.69932 D1 -2.96900 -0.00002 0.00000 0.00083 0.00083 -2.96817 D2 -0.08009 -0.00001 0.00000 0.00103 0.00104 -0.07905 D3 0.62094 0.00000 0.00000 -0.00095 -0.00095 0.61999 D4 -2.77333 0.00000 0.00000 -0.00074 -0.00075 -2.77408 D5 -1.18176 0.00000 0.00000 -0.00017 -0.00016 -1.18192 D6 1.70715 0.00001 0.00000 0.00003 0.00004 1.70720 D7 -0.58809 0.00000 0.00000 0.00727 0.00726 -0.58082 D8 1.50264 -0.00001 0.00000 0.00752 0.00752 1.51016 D9 -2.78868 0.00000 0.00000 0.00717 0.00718 -2.78151 D10 2.98652 0.00002 0.00000 0.00531 0.00531 2.99182 D11 -1.20594 0.00000 0.00000 0.00557 0.00557 -1.20037 D12 0.78592 0.00001 0.00000 0.00522 0.00522 0.79114 D13 1.17091 0.00002 0.00000 0.00665 0.00663 1.17754 D14 -3.02155 0.00001 0.00000 0.00690 0.00689 -3.01465 D15 -1.02969 0.00001 0.00000 0.00655 0.00655 -1.02314 D16 1.01321 0.00001 0.00000 0.00985 0.00984 1.02305 D17 2.95762 0.00001 0.00000 0.00857 0.00857 2.96619 D18 -1.23351 0.00002 0.00000 0.00965 0.00964 -1.22387 D19 3.12386 0.00000 0.00000 0.01007 0.01006 3.13392 D20 -1.21491 0.00000 0.00000 0.00879 0.00879 -1.20612 D21 0.87714 0.00001 0.00000 0.00986 0.00986 0.88700 D22 -1.09413 -0.00002 0.00000 0.00912 0.00911 -1.08501 D23 0.85029 -0.00002 0.00000 0.00784 0.00784 0.85813 D24 2.94234 -0.00001 0.00000 0.00891 0.00891 2.95125 D25 2.97002 0.00001 0.00000 0.00138 0.00138 2.97140 D26 0.08156 0.00000 0.00000 -0.00005 -0.00005 0.08151 D27 -0.62176 0.00001 0.00000 0.00022 0.00022 -0.62154 D28 2.77297 0.00000 0.00000 -0.00121 -0.00121 2.77175 D29 1.18249 0.00000 0.00000 -0.00078 -0.00079 1.18170 D30 -1.70597 -0.00001 0.00000 -0.00221 -0.00222 -1.70819 D31 2.78893 -0.00001 0.00000 0.00603 0.00603 2.79496 D32 -1.50247 -0.00001 0.00000 0.00619 0.00618 -1.49629 D33 0.58805 -0.00001 0.00000 0.00626 0.00626 0.59431 D34 -0.78735 0.00000 0.00000 0.00529 0.00529 -0.78206 D35 1.20443 0.00000 0.00000 0.00544 0.00544 1.20987 D36 -2.98823 -0.00001 0.00000 0.00552 0.00552 -2.98271 D37 1.02908 -0.00002 0.00000 0.00505 0.00506 1.03414 D38 3.02086 -0.00001 0.00000 0.00520 0.00521 3.02607 D39 -1.17180 -0.00002 0.00000 0.00528 0.00529 -1.16651 D40 -2.96121 0.00000 0.00000 0.00946 0.00946 -2.95175 D41 -1.01741 0.00001 0.00000 0.01036 0.01036 -1.00705 D42 1.22896 0.00002 0.00000 0.01099 0.01101 1.23997 D43 1.21134 -0.00001 0.00000 0.00804 0.00804 1.21938 D44 -3.12805 0.00001 0.00000 0.00895 0.00894 -3.11910 D45 -0.88168 0.00002 0.00000 0.00958 0.00960 -0.87208 D46 -0.85373 0.00001 0.00000 0.00895 0.00895 -0.84478 D47 1.09006 0.00002 0.00000 0.00985 0.00985 1.09992 D48 -2.94675 0.00003 0.00000 0.01049 0.01050 -2.93625 D49 0.00069 0.00000 0.00000 -0.00291 -0.00291 -0.00222 D50 -2.88961 -0.00001 0.00000 -0.00303 -0.00302 -2.89263 D51 2.89055 0.00001 0.00000 -0.00147 -0.00148 2.88907 D52 0.00025 0.00000 0.00000 -0.00159 -0.00159 -0.00135 D53 -0.48983 0.00001 0.00000 -0.00138 -0.00140 -0.49124 D54 -2.49271 0.00000 0.00000 -0.00150 -0.00152 -2.49423 D55 1.72255 0.00000 0.00000 -0.00195 -0.00198 1.72057 D56 0.00025 -0.00001 0.00000 -0.00929 -0.00929 -0.00904 D57 -2.06241 0.00000 0.00000 -0.00982 -0.00981 -2.07222 D58 2.19260 0.00001 0.00000 -0.00917 -0.00917 2.18344 D59 -2.19265 -0.00001 0.00000 -0.00881 -0.00881 -2.20146 D60 2.02787 0.00000 0.00000 -0.00933 -0.00933 2.01854 D61 -0.00030 0.00000 0.00000 -0.00869 -0.00869 -0.00899 D62 2.06256 -0.00001 0.00000 -0.00927 -0.00927 2.05329 D63 -0.00010 0.00000 0.00000 -0.00979 -0.00979 -0.00989 D64 -2.02827 0.00000 0.00000 -0.00914 -0.00915 -2.03742 D65 -1.67018 0.00002 0.00000 0.01469 0.01466 -1.65552 D66 1.86421 0.00000 0.00000 0.00431 0.00430 1.86851 D67 -0.07536 0.00000 0.00000 0.00231 0.00231 -0.07305 D68 -2.73457 -0.00001 0.00000 0.00351 0.00351 -2.73106 D69 -1.25547 0.00000 0.00000 0.00462 0.00461 -1.25086 D70 3.08814 0.00000 0.00000 0.00262 0.00262 3.09076 D71 0.42894 -0.00002 0.00000 0.00382 0.00382 0.43275 D72 0.12291 -0.00001 0.00000 -0.00011 -0.00012 0.12279 D73 -3.03824 -0.00001 0.00000 -0.00039 -0.00040 -3.03863 D74 0.00220 0.00000 0.00000 -0.01109 -0.01108 -0.00888 D75 -1.84432 -0.00001 0.00000 -0.00637 -0.00636 -1.85068 D76 1.82155 0.00000 0.00000 -0.00879 -0.00879 1.81276 D77 1.84739 0.00001 0.00000 -0.00818 -0.00819 1.83920 D78 0.00086 0.00000 0.00000 -0.00346 -0.00346 -0.00260 D79 -2.61645 0.00001 0.00000 -0.00588 -0.00589 -2.62234 D80 -1.82038 0.00001 0.00000 -0.01037 -0.01039 -1.83077 D81 2.61628 0.00000 0.00000 -0.00565 -0.00566 2.61062 D82 -0.00103 0.00002 0.00000 -0.00808 -0.00809 -0.00912 D83 -1.22129 0.00003 0.00000 0.00464 0.00459 -1.21670 D84 2.50247 0.00001 0.00000 0.00664 0.00660 2.50906 D85 -1.86581 0.00000 0.00000 0.00625 0.00627 -1.85954 D86 1.25466 0.00000 0.00000 0.00684 0.00686 1.26152 D87 0.07392 0.00000 0.00000 0.00346 0.00345 0.07737 D88 -3.08880 -0.00001 0.00000 0.00405 0.00405 -3.08476 D89 2.73555 -0.00002 0.00000 0.00516 0.00517 2.74071 D90 -0.42717 -0.00002 0.00000 0.00576 0.00576 -0.42141 D91 -0.12237 0.00000 0.00000 -0.00201 -0.00200 -0.12437 D92 3.03807 0.00001 0.00000 -0.00254 -0.00253 3.03554 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.034118 0.001800 NO RMS Displacement 0.007643 0.001200 NO Predicted change in Energy=-7.582859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327108 -1.473630 0.116688 2 6 0 -1.198248 1.257288 0.034807 3 6 0 -2.171032 0.613767 -0.724241 4 6 0 -2.238106 -0.787713 -0.681195 5 1 0 -1.253644 -2.555982 0.041579 6 1 0 -1.023657 2.321689 -0.103554 7 1 0 -2.701554 1.154036 -1.505112 8 1 0 -2.820992 -1.321875 -1.428197 9 6 0 -0.819383 0.690892 1.387474 10 1 0 0.159333 1.062735 1.704200 11 1 0 -1.536299 1.104094 2.109127 12 6 0 -0.886028 -0.865421 1.431730 13 1 0 -1.626625 -1.174059 2.181187 14 1 0 0.060915 -1.300926 1.762709 15 6 0 1.679239 0.870988 -0.311152 16 6 0 0.565383 0.466473 -1.197280 17 6 0 0.494885 -0.929105 -1.164333 18 6 0 1.565831 -1.403114 -0.261009 19 8 0 2.184823 -0.280943 0.303614 20 1 0 0.294861 1.102397 -2.027740 21 1 0 0.152414 -1.572300 -1.961531 22 8 0 2.130140 1.959576 -0.072705 23 8 0 1.908969 -2.519458 0.023789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735182 0.000000 3 C 2.403455 1.391611 0.000000 4 C 1.391768 2.403329 1.403744 0.000000 5 H 1.087439 3.813678 3.387534 2.149033 0.000000 6 H 3.813795 1.087462 2.149120 3.387762 4.885246 7 H 3.379936 2.154516 1.087706 2.159632 4.272344 8 H 2.154389 3.380201 2.159794 1.087703 2.477870 9 C 2.560827 1.514612 2.508434 2.911776 3.541498 10 H 3.341085 2.160498 3.395512 3.855124 4.225627 11 H 3.264695 2.107261 2.944704 3.443452 4.213170 12 C 1.514531 2.560228 2.913322 2.509702 2.219382 13 H 2.107513 3.271376 3.454593 2.952355 2.574247 14 H 2.160051 3.334006 3.851306 3.394341 2.503102 15 C 3.836456 2.923841 3.880900 4.270106 4.524416 16 C 3.011981 2.292121 2.780903 3.114301 3.738831 17 C 2.292854 3.014126 3.111470 2.778966 2.675501 18 C 2.918342 3.847776 4.271596 3.876237 3.061062 19 O 3.713637 3.726069 4.564041 4.559492 4.131285 20 H 3.723609 2.550974 2.831695 3.435348 4.479250 21 H 2.552981 3.717019 3.421721 2.823016 2.637627 22 O 4.875995 3.403371 4.553655 5.196097 5.643874 23 O 3.402143 4.890678 5.198370 4.549085 3.162874 6 7 8 9 10 6 H 0.000000 7 H 2.478531 0.000000 8 H 4.273248 2.479983 0.000000 9 C 2.219097 3.481971 3.998209 0.000000 10 H 2.500481 4.300314 4.937673 1.093832 0.000000 11 H 2.577071 3.797768 4.477546 1.097946 1.743801 12 C 3.540298 3.999923 3.483047 1.558368 2.210160 13 H 4.219462 4.490467 3.804736 2.181665 2.901794 14 H 4.216939 4.933227 4.299734 2.209766 2.366432 15 C 3.074618 4.549396 5.129183 3.026694 2.531506 16 C 2.676398 3.352667 3.836541 2.940900 2.989815 17 C 3.741508 3.830513 3.349468 3.295969 3.508348 18 C 4.539207 5.128097 4.540170 3.576535 3.452636 19 O 4.151364 5.404382 5.398231 3.338334 2.805303 20 H 2.632044 3.042090 3.993130 3.615877 3.734611 21 H 4.471954 3.973205 3.031221 4.157195 4.514537 22 O 3.174667 5.103523 6.092535 3.527232 2.801035 23 O 5.661556 6.090075 5.090678 4.428306 4.326328 11 12 13 14 15 11 H 0.000000 12 C 2.181905 0.000000 13 H 2.281081 1.097920 0.000000 14 H 2.907786 1.093578 1.743276 0.000000 15 C 4.031348 3.554342 4.617651 3.411316 0.000000 16 C 3.969377 3.285152 4.348595 3.484210 1.479706 17 C 4.356047 2.941177 3.969044 2.982307 2.317530 18 C 4.639703 3.027555 4.025986 2.524014 2.277480 19 O 4.361760 3.323309 4.341667 2.771337 1.400178 20 H 4.524027 4.151474 5.156494 4.494240 2.217369 21 H 5.156074 3.618323 4.526112 3.735235 3.320332 22 O 4.351438 4.397863 5.386370 4.275664 1.202161 23 O 5.417438 3.539794 4.354870 2.814954 3.414687 16 17 18 19 20 16 C 0.000000 17 C 1.397746 0.000000 18 C 2.317942 1.479055 0.000000 19 O 2.331074 2.330424 1.400435 0.000000 20 H 1.080391 2.216412 3.318778 3.304663 0.000000 21 H 2.216127 1.080052 2.217690 3.305931 2.679306 22 O 2.437722 3.494308 3.414906 2.272561 2.815167 23 O 3.494570 2.437312 1.202114 2.272740 4.464521 21 22 23 21 H 0.000000 22 O 4.466902 0.000000 23 O 2.814977 4.485529 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399604 -1.373065 0.113244 2 6 0 -1.422248 1.361898 0.087056 3 6 0 -2.339391 0.681016 -0.707821 4 6 0 -2.328738 -0.722614 -0.693379 5 1 0 -1.263810 -2.447883 0.019164 6 1 0 -1.304447 2.436981 -0.026502 7 1 0 -2.880980 1.206885 -1.490921 8 1 0 -2.863121 -1.272893 -1.464563 9 6 0 -1.043938 0.789756 1.437458 10 1 0 -0.095293 1.208863 1.785149 11 1 0 -1.799578 1.147522 2.149145 12 6 0 -1.024199 -0.768435 1.450143 13 1 0 -1.763639 -1.133127 2.175165 14 1 0 -0.062317 -1.157316 1.795782 15 6 0 1.479678 1.143420 -0.195686 16 6 0 0.411287 0.695891 -1.116441 17 6 0 0.418429 -0.701830 -1.112065 18 6 0 1.492864 -1.134019 -0.192061 19 8 0 2.034568 0.008992 0.409021 20 1 0 0.125012 1.332726 -1.940900 21 1 0 0.131306 -1.346549 -1.929629 22 8 0 1.863111 2.250266 0.074614 23 8 0 1.891325 -2.235172 0.079544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956801 0.8574806 0.6605048 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0955428604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003417 -0.000138 -0.003359 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679307283 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326118 0.000275360 -0.000161018 2 6 -0.000225639 -0.000151009 0.000039061 3 6 0.000305281 0.000088861 0.000138969 4 6 0.000336942 -0.000151954 0.000230294 5 1 -0.000069828 -0.000011429 -0.000012114 6 1 -0.000054666 -0.000015485 -0.000110395 7 1 0.000002805 -0.000009696 -0.000004197 8 1 0.000034647 0.000019416 -0.000023102 9 6 0.000178734 0.000040757 -0.000039996 10 1 -0.000168372 -0.000089554 -0.000087598 11 1 -0.000005186 -0.000006260 -0.000009341 12 6 0.000067107 -0.000040121 0.000047534 13 1 -0.000018808 -0.000017424 -0.000023626 14 1 -0.000079595 0.000003622 0.000066562 15 6 -0.000133002 -0.000088155 0.000074931 16 6 0.000169100 0.000073122 -0.000191199 17 6 -0.000106231 0.000170041 -0.000049121 18 6 0.000117098 0.000142515 -0.000036441 19 8 0.000088203 -0.000038474 -0.000032550 20 1 -0.000118642 -0.000100272 0.000175407 21 1 0.000035767 -0.000054759 -0.000017698 22 8 0.000020608 -0.000047233 -0.000044426 23 8 -0.000050208 0.000008133 0.000070060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336942 RMS 0.000119020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440468 RMS 0.000059797 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 22 23 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03318 -0.00013 0.00179 0.00504 0.00794 Eigenvalues --- 0.01165 0.01292 0.01345 0.01544 0.01641 Eigenvalues --- 0.01940 0.02410 0.02633 0.02970 0.03152 Eigenvalues --- 0.03389 0.03643 0.03800 0.04000 0.04096 Eigenvalues --- 0.04199 0.04510 0.04776 0.04846 0.04961 Eigenvalues --- 0.05840 0.06042 0.06502 0.06802 0.07243 Eigenvalues --- 0.08035 0.09076 0.10271 0.10491 0.11024 Eigenvalues --- 0.13847 0.14717 0.14880 0.17766 0.18936 Eigenvalues --- 0.20761 0.21351 0.22173 0.23362 0.25916 Eigenvalues --- 0.26533 0.29106 0.29661 0.30032 0.31711 Eigenvalues --- 0.33411 0.33895 0.34094 0.34320 0.34340 Eigenvalues --- 0.34749 0.35893 0.36085 0.36621 0.38987 Eigenvalues --- 0.54178 0.93328 0.944171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D7 D27 1 0.60136 0.51252 -0.13318 0.13015 0.12563 D8 D71 D90 D3 D79 1 0.12485 -0.12376 0.12082 -0.12027 -0.11973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06117 -0.07592 0.00012 -0.03318 2 R2 0.00262 -0.00800 0.00000 -0.00013 3 R3 0.02277 -0.00637 -0.00008 0.00179 4 R4 -0.45195 0.60136 0.00005 0.00504 5 R5 0.06215 -0.05191 -0.00004 0.00794 6 R6 0.00260 0.00055 -0.00005 0.01165 7 R7 0.02329 -0.02072 -0.00002 0.01292 8 R8 -0.48389 0.51252 0.00006 0.01345 9 R9 -0.03783 0.06083 0.00000 0.01544 10 R10 -0.00057 0.00070 0.00003 0.01641 11 R11 -0.00057 0.00155 -0.00004 0.01940 12 R12 0.00949 0.00460 0.00000 0.02410 13 R13 -0.00214 0.00080 0.00005 0.02633 14 R14 0.00055 0.00812 -0.00003 0.02970 15 R15 0.06085 0.08937 -0.00008 0.03152 16 R16 -0.00189 0.00213 0.00006 0.03389 17 R17 0.00097 -0.00309 0.00002 0.03643 18 R18 0.01895 -0.00187 0.00000 0.03800 19 R19 -0.00231 -0.00803 -0.00006 0.04000 20 R20 -0.00213 -0.00028 -0.00001 0.04096 21 R21 0.07293 -0.08170 0.00001 0.04199 22 R22 0.01219 -0.00810 -0.00003 0.04510 23 R23 0.02043 -0.00730 0.00007 0.04776 24 R24 0.00712 -0.00240 -0.00012 0.04846 25 R25 -0.00142 0.00642 0.00004 0.04961 26 R26 -0.00211 -0.00011 -0.00004 0.05840 27 A1 -0.02058 0.02311 -0.00007 0.06042 28 A2 -0.02416 0.02473 -0.00011 0.06502 29 A3 0.02426 -0.04971 -0.00001 0.06802 30 A4 -0.01853 0.02330 -0.00006 0.07243 31 A5 0.05389 -0.06621 0.00002 0.08035 32 A6 0.06843 -0.04833 0.00004 0.09076 33 A7 -0.02022 0.00334 0.00006 0.10271 34 A8 -0.02699 0.02539 0.00010 0.10491 35 A9 0.03139 -0.06737 -0.00002 0.11024 36 A10 -0.01390 0.01751 0.00013 0.13847 37 A11 0.04455 -0.01058 0.00003 0.14717 38 A12 0.06384 -0.02696 0.00001 0.14880 39 A13 -0.02053 0.01992 0.00020 0.17766 40 A14 0.00921 0.00069 -0.00008 0.18936 41 A15 0.02474 -0.01823 0.00023 0.20761 42 A16 -0.02116 0.02466 0.00000 0.21351 43 A17 0.01122 -0.00819 -0.00004 0.22173 44 A18 0.02436 -0.01878 0.00004 0.23362 45 A19 0.00104 -0.00794 -0.00023 0.25916 46 A20 0.00205 -0.00633 -0.00052 0.26533 47 A21 -0.01276 0.01653 -0.00002 0.29106 48 A22 0.00908 0.00040 -0.00007 0.29661 49 A23 -0.00665 0.00151 -0.00007 0.30032 50 A24 0.00950 -0.00574 0.00000 0.31711 51 A25 -0.05704 0.05021 -0.00006 0.33411 52 A26 -0.02264 0.02321 0.00001 0.33895 53 A27 0.01223 -0.00748 0.00001 0.34094 54 A28 -0.00182 -0.00238 -0.00002 0.34320 55 A29 0.00609 -0.01130 0.00005 0.34340 56 A30 0.00462 0.00114 -0.00002 0.34749 57 A31 0.00402 -0.00602 -0.00004 0.35893 58 A32 0.00736 -0.00970 -0.00004 0.36085 59 A33 -0.00672 0.00496 -0.00006 0.36621 60 A34 -0.00052 0.00530 0.00004 0.38987 61 A35 0.03057 -0.05726 -0.00013 0.54178 62 A36 0.01671 0.01773 -0.00003 0.93328 63 A37 0.10061 -0.07227 -0.00005 0.94417 64 A38 -0.01061 0.02038 0.000001000.00000 65 A39 -0.01643 -0.01306 0.000001000.00000 66 A40 -0.05355 0.05015 0.000001000.00000 67 A41 0.01348 -0.05148 0.000001000.00000 68 A42 0.03996 -0.00324 0.000001000.00000 69 A43 0.10104 -0.05414 0.000001000.00000 70 A44 -0.01482 0.00534 0.000001000.00000 71 A45 -0.05838 0.04891 0.000001000.00000 72 A46 -0.00898 0.00420 0.000001000.00000 73 A47 0.00893 -0.00220 0.000001000.00000 74 A48 -0.00758 0.00663 0.000001000.00000 75 A49 -0.00131 -0.00417 0.000001000.00000 76 A50 0.01287 -0.00937 0.000001000.00000 77 A51 -0.10399 0.09312 0.000001000.00000 78 D1 -0.04571 0.06304 0.000001000.00000 79 D2 0.02173 0.05013 0.000001000.00000 80 D3 0.11679 -0.12027 0.000001000.00000 81 D4 0.18424 -0.13318 0.000001000.00000 82 D5 0.02762 -0.03949 0.000001000.00000 83 D6 0.09506 -0.05240 0.000001000.00000 84 D7 -0.12513 0.13015 0.000001000.00000 85 D8 -0.12279 0.12485 0.000001000.00000 86 D9 -0.11224 0.11248 0.000001000.00000 87 D10 0.03217 -0.04672 0.000001000.00000 88 D11 0.03451 -0.05202 0.000001000.00000 89 D12 0.04506 -0.06439 0.000001000.00000 90 D13 -0.06176 0.04907 0.000001000.00000 91 D14 -0.05942 0.04376 0.000001000.00000 92 D15 -0.04888 0.03139 0.000001000.00000 93 D16 0.00259 -0.01172 0.000001000.00000 94 D17 0.00594 -0.02213 0.000001000.00000 95 D18 0.02111 -0.02881 0.000001000.00000 96 D19 -0.00330 -0.01110 0.000001000.00000 97 D20 0.00006 -0.02150 0.000001000.00000 98 D21 0.01522 -0.02819 0.000001000.00000 99 D22 0.00861 -0.01618 0.000001000.00000 100 D23 0.01197 -0.02659 0.000001000.00000 101 D24 0.02713 -0.03327 0.000001000.00000 102 D25 0.03721 0.00725 0.000001000.00000 103 D26 -0.02609 -0.00075 0.000001000.00000 104 D27 -0.11686 0.12563 0.000001000.00000 105 D28 -0.18017 0.11763 0.000001000.00000 106 D29 -0.02956 0.05957 0.000001000.00000 107 D30 -0.09286 0.05157 0.000001000.00000 108 D31 0.07974 -0.09538 0.000001000.00000 109 D32 0.09208 -0.10230 0.000001000.00000 110 D33 0.09770 -0.10391 0.000001000.00000 111 D34 -0.07033 0.01514 0.000001000.00000 112 D35 -0.05799 0.00822 0.000001000.00000 113 D36 -0.05237 0.00661 0.000001000.00000 114 D37 0.01166 -0.00667 0.000001000.00000 115 D38 0.02400 -0.01359 0.000001000.00000 116 D39 0.02962 -0.01520 0.000001000.00000 117 D40 -0.01650 -0.02592 0.000001000.00000 118 D41 -0.01102 -0.02104 0.000001000.00000 119 D42 -0.02342 0.00847 0.000001000.00000 120 D43 -0.01111 -0.01232 0.000001000.00000 121 D44 -0.00563 -0.00744 0.000001000.00000 122 D45 -0.01803 0.02207 0.000001000.00000 123 D46 -0.02444 -0.02099 0.000001000.00000 124 D47 -0.01896 -0.01611 0.000001000.00000 125 D48 -0.03136 0.01340 0.000001000.00000 126 D49 0.00918 -0.01358 0.000001000.00000 127 D50 -0.05601 -0.00226 0.000001000.00000 128 D51 0.06989 -0.00287 0.000001000.00000 129 D52 0.00470 0.00845 0.000001000.00000 130 D53 0.05081 -0.04329 0.000001000.00000 131 D54 0.04295 -0.03229 0.000001000.00000 132 D55 0.02961 -0.02643 0.000001000.00000 133 D56 0.01847 -0.02099 0.000001000.00000 134 D57 0.01319 -0.01854 0.000001000.00000 135 D58 0.00183 -0.00490 0.000001000.00000 136 D59 0.03250 -0.02462 0.000001000.00000 137 D60 0.02722 -0.02217 0.000001000.00000 138 D61 0.01586 -0.00853 0.000001000.00000 139 D62 0.01942 -0.02246 0.000001000.00000 140 D63 0.01414 -0.02001 0.000001000.00000 141 D64 0.00278 -0.00637 0.000001000.00000 142 D65 0.06727 -0.07608 0.000001000.00000 143 D66 0.04579 0.02623 0.000001000.00000 144 D67 0.01860 0.02361 0.000001000.00000 145 D68 0.17733 -0.09449 0.000001000.00000 146 D69 0.03935 -0.00304 0.000001000.00000 147 D70 0.01216 -0.00566 0.000001000.00000 148 D71 0.17089 -0.12376 0.000001000.00000 149 D72 -0.02612 -0.03426 0.000001000.00000 150 D73 -0.02048 -0.00812 0.000001000.00000 151 D74 0.00470 0.02017 0.000001000.00000 152 D75 -0.03968 0.04267 0.000001000.00000 153 D76 0.12206 -0.07097 0.000001000.00000 154 D77 0.04158 -0.02858 0.000001000.00000 155 D78 -0.00279 -0.00608 0.000001000.00000 156 D79 0.15895 -0.11973 0.000001000.00000 157 D80 -0.11718 0.07685 0.000001000.00000 158 D81 -0.16155 0.09935 0.000001000.00000 159 D82 0.00019 -0.01429 0.000001000.00000 160 D83 -0.03928 0.04290 0.000001000.00000 161 D84 0.13665 -0.08553 0.000001000.00000 162 D85 -0.04002 0.04203 0.000001000.00000 163 D86 -0.03728 0.05660 0.000001000.00000 164 D87 -0.01388 -0.01367 0.000001000.00000 165 D88 -0.01114 0.00090 0.000001000.00000 166 D89 -0.17937 0.10624 0.000001000.00000 167 D90 -0.17663 0.12082 0.000001000.00000 168 D91 0.02420 0.02980 0.000001000.00000 169 D92 0.02186 0.01665 0.000001000.00000 RFO step: Lambda0=4.638777378D-07 Lambda=-1.29077642D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.04470754 RMS(Int)= 0.00149579 Iteration 2 RMS(Cart)= 0.00163179 RMS(Int)= 0.00057050 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00057050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63006 -0.00044 0.00000 0.01659 0.01671 2.64677 R2 2.05496 0.00001 0.00000 -0.00068 -0.00068 2.05429 R3 2.86205 -0.00001 0.00000 0.00533 0.00528 2.86733 R4 4.33287 0.00006 0.00000 -0.13078 -0.13080 4.20206 R5 2.62976 -0.00037 0.00000 0.00175 0.00212 2.63189 R6 2.05501 -0.00001 0.00000 -0.00004 -0.00004 2.05497 R7 2.86220 -0.00005 0.00000 -0.00510 -0.00441 2.85779 R8 4.33148 -0.00004 0.00000 0.19161 0.19205 4.52353 R9 2.65269 -0.00006 0.00000 0.00671 0.00721 2.65991 R10 2.05547 0.00000 0.00000 0.00005 0.00005 2.05551 R11 2.05546 -0.00001 0.00000 0.00033 0.00033 2.05579 R12 2.06704 -0.00016 0.00000 0.00403 0.00472 2.07176 R13 2.07482 -0.00001 0.00000 0.00072 0.00072 2.07554 R14 2.94489 -0.00003 0.00000 0.00033 -0.00001 2.94488 R15 7.05739 -0.00001 0.00000 -0.11554 -0.11666 6.94073 R16 2.07477 0.00000 0.00000 -0.00086 -0.00086 2.07390 R17 2.06656 -0.00005 0.00000 0.00148 0.00148 2.06804 R18 2.79624 -0.00004 0.00000 -0.01264 -0.01247 2.78376 R19 2.64595 -0.00003 0.00000 0.01367 0.01361 2.65956 R20 2.27176 -0.00004 0.00000 0.00034 0.00034 2.27209 R21 2.64136 -0.00015 0.00000 -0.00067 -0.00067 2.64068 R22 2.04164 -0.00015 0.00000 0.00245 0.00315 2.04480 R23 2.79501 0.00005 0.00000 0.00968 0.00961 2.80462 R24 2.04100 0.00004 0.00000 0.00016 0.00016 2.04116 R25 2.64644 -0.00008 0.00000 -0.00848 -0.00867 2.63777 R26 2.27167 -0.00001 0.00000 -0.00033 -0.00033 2.27134 A1 2.08881 -0.00001 0.00000 0.01045 0.01064 2.09945 A2 2.08345 0.00004 0.00000 -0.02981 -0.03153 2.05192 A3 1.65369 -0.00010 0.00000 0.02979 0.03056 1.68425 A4 2.02640 -0.00003 0.00000 0.00112 0.00158 2.02798 A5 1.71540 0.00002 0.00000 -0.03042 -0.03052 1.68488 A6 1.72978 0.00009 0.00000 0.04230 0.04266 1.77244 A7 2.08915 -0.00003 0.00000 0.01558 0.01551 2.10466 A8 2.08180 0.00000 0.00000 0.01889 0.01687 2.09867 A9 1.65602 -0.00009 0.00000 -0.01484 -0.01462 1.64140 A10 2.02583 0.00004 0.00000 -0.00747 -0.00766 2.01817 A11 1.71709 -0.00002 0.00000 0.01046 0.01028 1.72738 A12 1.73004 0.00009 0.00000 -0.05701 -0.05659 1.67345 A13 2.06958 0.00003 0.00000 0.00626 0.00614 2.07572 A14 2.09768 -0.00001 0.00000 -0.00404 -0.00396 2.09372 A15 2.08819 -0.00001 0.00000 -0.00117 -0.00106 2.08712 A16 2.06957 0.00005 0.00000 -0.00409 -0.00447 2.06510 A17 2.09724 -0.00001 0.00000 0.00214 0.00227 2.09950 A18 2.08845 -0.00004 0.00000 0.00019 0.00048 2.08893 A19 1.93402 0.00000 0.00000 -0.00665 -0.00487 1.92915 A20 1.85765 -0.00001 0.00000 0.01108 0.01178 1.86943 A21 1.96939 0.00000 0.00000 -0.00018 -0.00304 1.96635 A22 1.84003 0.00001 0.00000 -0.00882 -0.00955 1.83047 A23 1.94931 0.00002 0.00000 0.00579 0.00620 1.95550 A24 1.90631 -0.00003 0.00000 -0.00148 -0.00059 1.90572 A25 1.31474 -0.00002 0.00000 0.06123 0.06152 1.37625 A26 1.97018 -0.00008 0.00000 0.00845 0.00596 1.97614 A27 1.85810 0.00000 0.00000 -0.00983 -0.00913 1.84897 A28 1.93376 0.00005 0.00000 0.00072 0.00158 1.93535 A29 1.90601 0.00003 0.00000 -0.00711 -0.00629 1.89972 A30 1.94903 0.00003 0.00000 -0.00300 -0.00237 1.94666 A31 1.83957 -0.00003 0.00000 0.01034 0.00996 1.84954 A32 1.88582 0.00007 0.00000 -0.00612 -0.00590 1.87992 A33 2.27663 -0.00003 0.00000 0.01046 0.01035 2.28698 A34 2.12053 -0.00004 0.00000 -0.00445 -0.00457 2.11596 A35 1.73450 0.00001 0.00000 -0.00877 -0.00912 1.72538 A36 1.86816 0.00000 0.00000 -0.03915 -0.03933 1.82883 A37 1.58824 -0.00002 0.00000 -0.01477 -0.01387 1.57437 A38 1.87214 -0.00001 0.00000 0.00899 0.00858 1.88072 A39 2.08047 0.00001 0.00000 0.01272 0.01193 2.09240 A40 2.20580 0.00001 0.00000 0.01189 0.01066 2.21646 A41 1.86541 -0.00002 0.00000 0.03997 0.03952 1.90492 A42 1.72951 0.00005 0.00000 -0.01444 -0.01443 1.71507 A43 1.58978 -0.00001 0.00000 0.01407 0.01450 1.60428 A44 1.87325 -0.00002 0.00000 -0.00556 -0.00534 1.86791 A45 2.20582 0.00002 0.00000 -0.01175 -0.01263 2.19319 A46 2.08236 0.00000 0.00000 -0.00469 -0.00500 2.07736 A47 1.88544 0.00004 0.00000 -0.00175 -0.00187 1.88357 A48 2.27706 -0.00001 0.00000 -0.00574 -0.00567 2.27138 A49 2.12051 -0.00003 0.00000 0.00752 0.00758 2.12809 A50 1.89929 -0.00008 0.00000 0.00225 0.00211 1.90140 A51 0.69932 0.00006 0.00000 -0.00337 -0.00332 0.69600 D1 -2.96817 -0.00002 0.00000 -0.01165 -0.01222 -2.98039 D2 -0.07905 -0.00001 0.00000 -0.01941 -0.01971 -0.09876 D3 0.61999 -0.00001 0.00000 0.03360 0.03276 0.65275 D4 -2.77408 0.00000 0.00000 0.02584 0.02528 -2.74880 D5 -1.18192 -0.00006 0.00000 -0.02713 -0.02708 -1.20900 D6 1.70720 -0.00005 0.00000 -0.03488 -0.03457 1.67263 D7 -0.58082 0.00002 0.00000 -0.11227 -0.11207 -0.69289 D8 1.51016 0.00002 0.00000 -0.12255 -0.12234 1.38782 D9 -2.78151 0.00001 0.00000 -0.11541 -0.11484 -2.89635 D10 2.99182 0.00002 0.00000 -0.07130 -0.07165 2.92018 D11 -1.20037 0.00002 0.00000 -0.08158 -0.08192 -1.28229 D12 0.79114 0.00001 0.00000 -0.07444 -0.07442 0.71672 D13 1.17754 -0.00004 0.00000 -0.05968 -0.06029 1.11725 D14 -3.01465 -0.00004 0.00000 -0.06996 -0.07056 -3.08522 D15 -1.02314 -0.00005 0.00000 -0.06282 -0.06307 -1.08621 D16 1.02305 0.00000 0.00000 -0.00727 -0.00689 1.01616 D17 2.96619 -0.00001 0.00000 -0.00731 -0.00712 2.95908 D18 -1.22387 -0.00001 0.00000 -0.01099 -0.01113 -1.23501 D19 3.13392 -0.00003 0.00000 0.00440 0.00460 3.13852 D20 -1.20612 -0.00004 0.00000 0.00437 0.00437 -1.20175 D21 0.88700 -0.00004 0.00000 0.00069 0.00035 0.88735 D22 -1.08501 -0.00003 0.00000 0.00829 0.00829 -1.07672 D23 0.85813 -0.00004 0.00000 0.00826 0.00806 0.86619 D24 2.95125 -0.00004 0.00000 0.00458 0.00404 2.95529 D25 2.97140 -0.00002 0.00000 -0.03137 -0.03128 2.94011 D26 0.08151 -0.00003 0.00000 -0.03594 -0.03619 0.04532 D27 -0.62154 0.00002 0.00000 0.03324 0.03392 -0.58762 D28 2.77175 0.00001 0.00000 0.02866 0.02902 2.80077 D29 1.18170 0.00007 0.00000 -0.03801 -0.03769 1.14401 D30 -1.70819 0.00006 0.00000 -0.04258 -0.04259 -1.75078 D31 2.79496 -0.00003 0.00000 -0.10836 -0.10841 2.68655 D32 -1.49629 -0.00002 0.00000 -0.11596 -0.11566 -1.61195 D33 0.59431 -0.00006 0.00000 -0.11065 -0.11044 0.48387 D34 -0.78206 -0.00001 0.00000 -0.04052 -0.04082 -0.82288 D35 1.20987 0.00000 0.00000 -0.04812 -0.04807 1.16180 D36 -2.98271 -0.00004 0.00000 -0.04281 -0.04285 -3.02556 D37 1.03414 0.00002 0.00000 -0.06170 -0.06102 0.97312 D38 3.02607 0.00003 0.00000 -0.06930 -0.06827 2.95780 D39 -1.16651 0.00000 0.00000 -0.06398 -0.06305 -1.22956 D40 -2.95175 0.00000 0.00000 0.00631 0.00599 -2.94575 D41 -1.00705 -0.00001 0.00000 0.00098 0.00075 -1.00630 D42 1.23997 -0.00001 0.00000 -0.00270 -0.00254 1.23743 D43 1.21938 0.00005 0.00000 -0.00837 -0.00854 1.21085 D44 -3.11910 0.00005 0.00000 -0.01369 -0.01378 -3.13289 D45 -0.87208 0.00005 0.00000 -0.01737 -0.01708 -0.88916 D46 -0.84478 -0.00001 0.00000 0.01116 0.01073 -0.83405 D47 1.09992 -0.00001 0.00000 0.00583 0.00549 1.10540 D48 -2.93625 -0.00001 0.00000 0.00215 0.00220 -2.93405 D49 -0.00222 0.00001 0.00000 -0.00034 -0.00051 -0.00273 D50 -2.89263 0.00000 0.00000 0.00708 0.00666 -2.88597 D51 2.88907 0.00002 0.00000 0.00378 0.00394 2.89301 D52 -0.00135 0.00001 0.00000 0.01120 0.01111 0.00977 D53 -0.49124 0.00002 0.00000 -0.01958 -0.01787 -0.50911 D54 -2.49423 0.00003 0.00000 -0.02456 -0.02416 -2.51839 D55 1.72057 0.00004 0.00000 -0.02054 -0.02094 1.69962 D56 -0.00904 0.00002 0.00000 0.14306 0.14334 0.13430 D57 -2.07222 0.00004 0.00000 0.15484 0.15525 -1.91698 D58 2.18344 0.00004 0.00000 0.14830 0.14829 2.33173 D59 -2.20146 0.00000 0.00000 0.14748 0.14733 -2.05413 D60 2.01854 0.00003 0.00000 0.15926 0.15924 2.17777 D61 -0.00899 0.00003 0.00000 0.15272 0.15228 0.14330 D62 2.05329 -0.00001 0.00000 0.15581 0.15579 2.20908 D63 -0.00989 0.00001 0.00000 0.16759 0.16769 0.15780 D64 -2.03742 0.00002 0.00000 0.16105 0.16074 -1.87668 D65 -1.65552 -0.00006 0.00000 -0.05066 -0.05020 -1.70573 D66 1.86851 0.00002 0.00000 -0.04075 -0.04104 1.82746 D67 -0.07305 0.00002 0.00000 0.00268 0.00285 -0.07020 D68 -2.73106 0.00001 0.00000 -0.06018 -0.06000 -2.79106 D69 -1.25086 -0.00002 0.00000 -0.03500 -0.03531 -1.28617 D70 3.09076 -0.00002 0.00000 0.00843 0.00858 3.09935 D71 0.43275 -0.00004 0.00000 -0.05443 -0.05426 0.37849 D72 0.12279 -0.00003 0.00000 0.01074 0.01067 0.13346 D73 -3.03863 0.00001 0.00000 0.00584 0.00584 -3.03279 D74 -0.00888 0.00001 0.00000 0.00660 0.00688 -0.00200 D75 -1.85068 -0.00002 0.00000 0.00872 0.00921 -1.84147 D76 1.81276 -0.00001 0.00000 0.05305 0.05308 1.86584 D77 1.83920 0.00002 0.00000 -0.01566 -0.01594 1.82326 D78 -0.00260 -0.00001 0.00000 -0.01353 -0.01362 -0.01621 D79 -2.62234 0.00000 0.00000 0.03080 0.03026 -2.59209 D80 -1.83077 0.00004 0.00000 0.05325 0.05308 -1.77769 D81 2.61062 0.00000 0.00000 0.05538 0.05540 2.66603 D82 -0.00912 0.00001 0.00000 0.09971 0.09927 0.09015 D83 -1.21670 -0.00008 0.00000 0.01658 0.01559 -1.20111 D84 2.50906 -0.00010 0.00000 -0.05861 -0.05992 2.44914 D85 -1.85954 0.00001 0.00000 -0.01544 -0.01500 -1.87454 D86 1.26152 -0.00002 0.00000 -0.01326 -0.01291 1.24861 D87 0.07737 -0.00001 0.00000 0.02068 0.02067 0.09804 D88 -3.08476 -0.00003 0.00000 0.02286 0.02275 -3.06200 D89 2.74071 -0.00001 0.00000 -0.02240 -0.02244 2.71827 D90 -0.42141 -0.00004 0.00000 -0.02023 -0.02036 -0.44177 D91 -0.12437 0.00003 0.00000 -0.01921 -0.01915 -0.14352 D92 3.03554 0.00006 0.00000 -0.02098 -0.02085 3.01469 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.203364 0.001800 NO RMS Displacement 0.044755 0.001200 NO Predicted change in Energy=-3.765130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278266 -1.471475 0.082979 2 6 0 -1.252415 1.274146 0.065764 3 6 0 -2.207713 0.610801 -0.700452 4 6 0 -2.227627 -0.796609 -0.694822 5 1 0 -1.165254 -2.549261 -0.002776 6 1 0 -1.087598 2.341848 -0.058253 7 1 0 -2.766788 1.152731 -1.459996 8 1 0 -2.794001 -1.330476 -1.454879 9 6 0 -0.792093 0.689717 1.382400 10 1 0 0.221157 1.032919 1.622137 11 1 0 -1.428683 1.120096 2.167160 12 6 0 -0.908339 -0.863767 1.423172 13 1 0 -1.715764 -1.140869 2.112886 14 1 0 0.000403 -1.324253 1.822883 15 6 0 1.691445 0.873009 -0.332596 16 6 0 0.593055 0.459409 -1.222829 17 6 0 0.489457 -0.932414 -1.153599 18 6 0 1.549355 -1.401432 -0.226610 19 8 0 2.165118 -0.277135 0.325824 20 1 0 0.300995 1.093748 -2.049368 21 1 0 0.170976 -1.580865 -1.956575 22 8 0 2.158941 1.957548 -0.107115 23 8 0 1.877757 -2.518005 0.073519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745797 0.000000 3 C 2.411122 1.392735 0.000000 4 C 1.400608 2.411961 1.407562 0.000000 5 H 1.087082 3.825014 3.399921 2.163181 0.000000 6 H 3.820698 1.087443 2.159537 3.399234 4.892039 7 H 3.388647 2.153140 1.087731 2.162432 4.288723 8 H 2.163871 3.387167 2.163666 1.087879 2.499371 9 C 2.568192 1.512278 2.519619 2.929978 3.542448 10 H 3.299889 2.156827 3.387036 3.835624 4.170670 11 H 3.329066 2.114395 3.014875 3.535959 4.271089 12 C 1.517324 2.555703 2.893528 2.496182 2.222661 13 H 2.102671 3.199640 3.350407 2.874672 2.600510 14 H 2.164240 3.377676 3.871360 3.403140 2.488460 15 C 3.806375 2.997651 3.925240 4.275272 4.470061 16 C 2.989195 2.393748 2.853086 3.132510 3.692191 17 C 2.223635 3.064290 3.140315 2.758888 2.583922 18 C 2.845381 3.885115 4.288260 3.853651 2.955793 19 O 3.652714 3.762132 4.578573 4.539579 4.044986 20 H 3.690710 2.630477 2.889019 3.435429 4.428311 21 H 2.504406 3.777167 3.469785 2.821413 2.557466 22 O 4.858881 3.483428 4.607976 5.212749 5.601114 23 O 3.325025 4.917158 5.203799 4.517491 3.044128 6 7 8 9 10 6 H 0.000000 7 H 2.489691 0.000000 8 H 4.283496 2.483361 0.000000 9 C 2.211864 3.491850 4.017334 0.000000 10 H 2.499970 4.294382 4.913740 1.096328 0.000000 11 H 2.561539 3.866245 4.581328 1.098327 1.739719 12 C 3.535919 3.979039 3.472278 1.558361 2.216476 13 H 4.151837 4.373869 3.731956 2.176654 2.952600 14 H 4.261774 4.956822 4.307256 2.208654 2.375981 15 C 3.155286 4.607073 5.121922 3.023701 2.451184 16 C 2.779282 3.438822 3.837927 2.959543 2.925928 17 C 3.795744 3.878768 3.321192 3.271844 3.411631 18 C 4.581922 5.164696 4.514246 3.527634 3.332873 19 O 4.193656 5.436669 5.373387 3.285765 2.678741 20 H 2.729557 3.124442 3.976088 3.624240 3.672877 21 H 4.536002 4.043464 3.017528 4.151120 4.431881 22 O 3.269570 5.171153 6.095834 3.540430 2.756857 23 O 5.694634 6.115371 5.056831 4.373871 4.213264 11 12 13 14 15 11 H 0.000000 12 C 2.181740 0.000000 13 H 2.279764 1.097463 0.000000 14 H 2.852307 1.094362 1.750132 0.000000 15 C 4.005626 3.585804 4.652436 3.511933 0.000000 16 C 4.001994 3.317574 4.361023 3.578972 1.473105 17 C 4.349655 2.932285 3.946691 3.041735 2.319132 18 C 4.577877 3.008509 4.025188 2.570142 2.281339 19 O 4.272959 3.315788 4.358999 2.832602 1.407379 20 H 4.557586 4.165680 5.136651 4.575086 2.220221 21 H 5.182595 3.619647 4.507094 3.791998 3.312195 22 O 4.329515 4.439572 5.435248 4.376573 1.202339 23 O 5.343375 3.510042 4.355331 2.830154 3.420324 16 17 18 19 20 16 C 0.000000 17 C 1.397389 0.000000 18 C 2.317259 1.484139 0.000000 19 O 2.326414 2.329361 1.395848 0.000000 20 H 1.082060 2.223343 3.332683 3.315993 0.000000 21 H 2.208903 1.080135 2.219213 3.299343 2.679379 22 O 2.437465 3.497740 3.415936 2.276243 2.823200 23 O 3.492272 2.438707 1.201940 2.273264 4.476336 21 22 23 21 H 0.000000 22 O 4.460143 0.000000 23 O 2.812937 4.488013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354946 -1.361287 0.068789 2 6 0 -1.468198 1.381416 0.133225 3 6 0 -2.372732 0.694762 -0.673022 4 6 0 -2.321266 -0.711389 -0.709390 5 1 0 -1.185625 -2.428922 -0.046253 6 1 0 -1.355311 2.459333 0.044435 7 1 0 -2.942973 1.230965 -1.428317 8 1 0 -2.844158 -1.249476 -1.497125 9 6 0 -1.005782 0.780791 1.441814 10 1 0 -0.016375 1.166869 1.713757 11 1 0 -1.679301 1.154496 2.224782 12 6 0 -1.043805 -0.777087 1.434137 13 1 0 -1.850037 -1.115299 2.097484 14 1 0 -0.121206 -1.203444 1.839921 15 6 0 1.499754 1.140766 -0.212112 16 6 0 0.442196 0.700046 -1.138057 17 6 0 0.408012 -0.696687 -1.112244 18 6 0 1.471203 -1.140116 -0.176475 19 8 0 2.017671 -0.003788 0.422295 20 1 0 0.135245 1.343936 -1.951715 21 1 0 0.139335 -1.335418 -1.940813 22 8 0 1.906873 2.239973 0.055499 23 8 0 1.849680 -2.247477 0.097688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1942209 0.8568026 0.6596820 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6226269685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002376 -0.000598 0.003270 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678689623 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005026790 0.004835599 -0.002107292 2 6 -0.001407992 -0.002887967 -0.000205675 3 6 0.003508661 0.000680741 0.001664356 4 6 0.005046110 -0.001418890 0.002290826 5 1 -0.001539941 -0.000135866 0.000155265 6 1 -0.001043115 -0.000084125 -0.001444880 7 1 0.000058519 -0.000166487 -0.000075430 8 1 0.000091188 0.000316173 -0.000054503 9 6 0.001402720 0.000105455 0.000219369 10 1 -0.001995303 -0.000724127 0.000038240 11 1 -0.000589715 -0.000259903 -0.000374705 12 6 0.001339925 -0.000467549 0.000461485 13 1 0.000456822 -0.000602262 0.000343224 14 1 -0.000427416 0.000514752 0.000002250 15 6 -0.001421824 -0.001308837 0.000617306 16 6 -0.000568366 0.000913821 -0.001368892 17 6 -0.000146632 0.001460186 -0.000768498 18 6 0.000940589 0.001435633 -0.000473797 19 8 0.001495867 -0.000199269 -0.000307360 20 1 0.000065965 -0.001120068 0.001216110 21 1 -0.000118323 -0.000530044 -0.000059789 22 8 0.000049746 -0.000451372 -0.000201410 23 8 -0.000170695 0.000094406 0.000433799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046110 RMS 0.001458944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005821733 RMS 0.000772422 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 19 20 21 22 27 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03341 0.00137 0.00163 0.00385 0.00813 Eigenvalues --- 0.01061 0.01294 0.01322 0.01529 0.01615 Eigenvalues --- 0.01944 0.02390 0.02618 0.02965 0.03186 Eigenvalues --- 0.03398 0.03613 0.03796 0.03999 0.04104 Eigenvalues --- 0.04237 0.04495 0.04776 0.04890 0.04974 Eigenvalues --- 0.05847 0.06102 0.06547 0.06793 0.07240 Eigenvalues --- 0.08058 0.09083 0.10272 0.10555 0.10980 Eigenvalues --- 0.13826 0.14731 0.14882 0.17782 0.18903 Eigenvalues --- 0.20870 0.21349 0.22162 0.23335 0.26051 Eigenvalues --- 0.27133 0.29067 0.29659 0.30007 0.31716 Eigenvalues --- 0.33416 0.33895 0.34095 0.34321 0.34344 Eigenvalues --- 0.34750 0.35936 0.36097 0.36822 0.39045 Eigenvalues --- 0.54290 0.93328 0.944191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D27 D90 1 0.60406 0.52076 -0.12856 0.12729 0.12576 D71 D79 D7 D3 D28 1 -0.12166 -0.12075 0.11966 -0.11721 0.11719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05518 -0.07468 0.00116 -0.03341 2 R2 0.00269 -0.00821 -0.00016 0.00137 3 R3 0.02074 -0.00510 0.00103 0.00163 4 R4 -0.41411 0.60406 -0.00012 0.00385 5 R5 0.06007 -0.04927 -0.00031 0.00813 6 R6 0.00253 0.00054 -0.00060 0.01061 7 R7 0.02218 -0.01973 0.00043 0.01294 8 R8 -0.52147 0.52076 -0.00002 0.01322 9 R9 -0.03828 0.06104 -0.00052 0.01529 10 R10 -0.00057 0.00067 0.00018 0.01615 11 R11 -0.00064 0.00159 -0.00039 0.01944 12 R12 0.00759 0.00574 -0.00005 0.02390 13 R13 -0.00226 0.00084 0.00030 0.02618 14 R14 0.00033 0.00836 -0.00002 0.02965 15 R15 0.09304 0.07098 0.00065 0.03186 16 R16 -0.00162 0.00211 0.00085 0.03398 17 R17 0.00056 -0.00288 0.00037 0.03613 18 R18 0.02082 -0.00102 0.00016 0.03796 19 R19 -0.00595 -0.00780 -0.00075 0.03999 20 R20 -0.00213 -0.00023 0.00032 0.04104 21 R21 0.07142 -0.07849 -0.00009 0.04237 22 R22 0.00949 -0.00635 -0.00043 0.04495 23 R23 0.01808 -0.00824 0.00044 0.04776 24 R24 0.00685 -0.00256 -0.00138 0.04890 25 R25 0.00077 0.00648 0.00073 0.04974 26 R26 -0.00196 -0.00010 -0.00055 0.05847 27 A1 -0.02504 0.02845 0.00094 0.06102 28 A2 -0.01815 0.02471 -0.00156 0.06547 29 A3 0.01594 -0.05017 -0.00008 0.06793 30 A4 -0.02056 0.02690 -0.00101 0.07240 31 A5 0.05997 -0.07177 -0.00081 0.08058 32 A6 0.05782 -0.04526 0.00075 0.09083 33 A7 -0.02165 0.00454 0.00080 0.10272 34 A8 -0.02546 0.02156 0.00157 0.10555 35 A9 0.03342 -0.06408 -0.00037 0.10980 36 A10 -0.00791 0.01261 0.00140 0.13826 37 A11 0.03941 -0.00690 0.00099 0.14731 38 A12 0.07544 -0.03155 0.00026 0.14882 39 A13 -0.02214 0.02100 0.00239 0.17782 40 A14 0.01032 0.00021 -0.00082 0.18903 41 A15 0.02429 -0.01842 0.00274 0.20870 42 A16 -0.02054 0.02540 -0.00003 0.21349 43 A17 0.01079 -0.00886 -0.00052 0.22162 44 A18 0.02440 -0.01855 -0.00015 0.23335 45 A19 0.00077 -0.00587 -0.00080 0.26051 46 A20 -0.00123 -0.00544 -0.00734 0.27133 47 A21 -0.01124 0.01576 -0.00022 0.29067 48 A22 0.01199 -0.00118 -0.00071 0.29659 49 A23 -0.00725 0.00091 -0.00067 0.30007 50 A24 0.00918 -0.00584 0.00017 0.31716 51 A25 -0.07309 0.06033 -0.00081 0.33416 52 A26 -0.02546 0.02692 0.00019 0.33895 53 A27 0.01445 -0.00868 -0.00007 0.34095 54 A28 -0.00134 -0.00398 -0.00025 0.34321 55 A29 0.00790 -0.01317 0.00066 0.34344 56 A30 0.00579 0.00008 -0.00028 0.34750 57 A31 0.00119 -0.00409 -0.00027 0.35936 58 A32 0.00811 -0.00936 -0.00047 0.36097 59 A33 -0.00875 0.00499 -0.00077 0.36822 60 A34 0.00081 0.00504 0.00068 0.39045 61 A35 0.03029 -0.05423 -0.00274 0.54290 62 A36 0.02604 0.01585 -0.00035 0.93328 63 A37 0.09863 -0.06533 -0.00050 0.94419 64 A38 -0.01082 0.01836 0.000001000.00000 65 A39 -0.01444 -0.01991 0.000001000.00000 66 A40 -0.04848 0.04817 0.000001000.00000 67 A41 0.00308 -0.05040 0.000001000.00000 68 A42 0.04137 -0.00929 0.000001000.00000 69 A43 0.09818 -0.05489 0.000001000.00000 70 A44 -0.01501 0.00677 0.000001000.00000 71 A45 -0.05799 0.05118 0.000001000.00000 72 A46 -0.00866 0.00813 0.000001000.00000 73 A47 0.01041 -0.00307 0.000001000.00000 74 A48 -0.00662 0.00720 0.000001000.00000 75 A49 -0.00375 -0.00390 0.000001000.00000 76 A50 0.01191 -0.00855 0.000001000.00000 77 A51 -0.10196 0.09116 0.000001000.00000 78 D1 -0.04184 0.06679 0.000001000.00000 79 D2 0.02468 0.05544 0.000001000.00000 80 D3 0.10439 -0.11721 0.000001000.00000 81 D4 0.17091 -0.12856 0.000001000.00000 82 D5 0.03301 -0.04241 0.000001000.00000 83 D6 0.09953 -0.05375 0.000001000.00000 84 D7 -0.09503 0.11966 0.000001000.00000 85 D8 -0.09036 0.11311 0.000001000.00000 86 D9 -0.08166 0.10159 0.000001000.00000 87 D10 0.04652 -0.05728 0.000001000.00000 88 D11 0.05119 -0.06383 0.000001000.00000 89 D12 0.05989 -0.07536 0.000001000.00000 90 D13 -0.04843 0.04235 0.000001000.00000 91 D14 -0.04376 0.03580 0.000001000.00000 92 D15 -0.03507 0.02427 0.000001000.00000 93 D16 0.00638 -0.00941 0.000001000.00000 94 D17 0.00856 -0.02065 0.000001000.00000 95 D18 0.02307 -0.02374 0.000001000.00000 96 D19 -0.00383 -0.00512 0.000001000.00000 97 D20 -0.00164 -0.01637 0.000001000.00000 98 D21 0.01286 -0.01945 0.000001000.00000 99 D22 0.00624 -0.00898 0.000001000.00000 100 D23 0.00843 -0.02022 0.000001000.00000 101 D24 0.02293 -0.02331 0.000001000.00000 102 D25 0.04412 0.00829 0.000001000.00000 103 D26 -0.01607 -0.00180 0.000001000.00000 104 D27 -0.12280 0.12729 0.000001000.00000 105 D28 -0.18300 0.11719 0.000001000.00000 106 D29 -0.01869 0.05539 0.000001000.00000 107 D30 -0.07888 0.04529 0.000001000.00000 108 D31 0.10314 -0.10421 0.000001000.00000 109 D32 0.11700 -0.11150 0.000001000.00000 110 D33 0.12082 -0.11291 0.000001000.00000 111 D34 -0.05856 0.00729 0.000001000.00000 112 D35 -0.04470 0.00000 0.000001000.00000 113 D36 -0.04088 -0.00140 0.000001000.00000 114 D37 0.02318 -0.01405 0.000001000.00000 115 D38 0.03704 -0.02135 0.000001000.00000 116 D39 0.04086 -0.02275 0.000001000.00000 117 D40 -0.01575 -0.02183 0.000001000.00000 118 D41 -0.00992 -0.01656 0.000001000.00000 119 D42 -0.02196 0.01550 0.000001000.00000 120 D43 -0.00830 -0.01053 0.000001000.00000 121 D44 -0.00247 -0.00525 0.000001000.00000 122 D45 -0.01452 0.02681 0.000001000.00000 123 D46 -0.02527 -0.01491 0.000001000.00000 124 D47 -0.01944 -0.00964 0.000001000.00000 125 D48 -0.03149 0.02242 0.000001000.00000 126 D49 0.00772 -0.00959 0.000001000.00000 127 D50 -0.05635 0.00026 0.000001000.00000 128 D51 0.06571 0.00313 0.000001000.00000 129 D52 0.00163 0.01297 0.000001000.00000 130 D53 0.05313 -0.04150 0.000001000.00000 131 D54 0.04775 -0.03177 0.000001000.00000 132 D55 0.03330 -0.02454 0.000001000.00000 133 D56 -0.01573 -0.00802 0.000001000.00000 134 D57 -0.02349 -0.00487 0.000001000.00000 135 D58 -0.03313 0.00814 0.000001000.00000 136 D59 -0.00205 -0.01337 0.000001000.00000 137 D60 -0.00980 -0.01022 0.000001000.00000 138 D61 -0.01945 0.00279 0.000001000.00000 139 D62 -0.01819 -0.00885 0.000001000.00000 140 D63 -0.02594 -0.00569 0.000001000.00000 141 D64 -0.03559 0.00732 0.000001000.00000 142 D65 0.07262 -0.06651 0.000001000.00000 143 D66 0.05391 0.01997 0.000001000.00000 144 D67 0.01677 0.01897 0.000001000.00000 145 D68 0.18443 -0.09291 0.000001000.00000 146 D69 0.04666 -0.00877 0.000001000.00000 147 D70 0.00953 -0.00977 0.000001000.00000 148 D71 0.17719 -0.12166 0.000001000.00000 149 D72 -0.02749 -0.02867 0.000001000.00000 150 D73 -0.02130 -0.00329 0.000001000.00000 151 D74 0.00255 0.01461 0.000001000.00000 152 D75 -0.03906 0.04298 0.000001000.00000 153 D76 0.10510 -0.07349 0.000001000.00000 154 D77 0.04268 -0.03265 0.000001000.00000 155 D78 0.00107 -0.00429 0.000001000.00000 156 D79 0.14523 -0.12075 0.000001000.00000 157 D80 -0.12870 0.06742 0.000001000.00000 158 D81 -0.17032 0.09579 0.000001000.00000 159 D82 -0.02616 -0.02068 0.000001000.00000 160 D83 -0.03957 0.04475 0.000001000.00000 161 D84 0.15093 -0.07772 0.000001000.00000 162 D85 -0.03400 0.04404 0.000001000.00000 163 D86 -0.03132 0.05828 0.000001000.00000 164 D87 -0.01866 -0.01234 0.000001000.00000 165 D88 -0.01598 0.00189 0.000001000.00000 166 D89 -0.17021 0.11152 0.000001000.00000 167 D90 -0.16752 0.12576 0.000001000.00000 168 D91 0.02757 0.02567 0.000001000.00000 169 D92 0.02521 0.01270 0.000001000.00000 RFO step: Lambda0=4.036248641D-05 Lambda=-1.03819683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02742556 RMS(Int)= 0.00052254 Iteration 2 RMS(Cart)= 0.00056351 RMS(Int)= 0.00021454 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 -0.00582 0.00000 -0.01843 -0.01841 2.62836 R2 2.05429 -0.00004 0.00000 0.00070 0.00070 2.05499 R3 2.86733 0.00002 0.00000 -0.00311 -0.00314 2.86419 R4 4.20206 0.00082 0.00000 0.07225 0.07220 4.27427 R5 2.63189 -0.00451 0.00000 -0.00759 -0.00746 2.62443 R6 2.05497 -0.00007 0.00000 0.00008 0.00008 2.05504 R7 2.85779 -0.00034 0.00000 0.00143 0.00181 2.85960 R8 4.52353 -0.00097 0.00000 -0.13323 -0.13297 4.39056 R9 2.65991 -0.00158 0.00000 -0.00663 -0.00647 2.65344 R10 2.05551 -0.00006 0.00000 -0.00002 -0.00002 2.05550 R11 2.05579 -0.00016 0.00000 -0.00032 -0.00032 2.05547 R12 2.07176 -0.00169 0.00000 -0.00654 -0.00628 2.06548 R13 2.07554 -0.00003 0.00000 -0.00056 -0.00056 2.07498 R14 2.94488 -0.00103 0.00000 -0.00095 -0.00104 2.94384 R15 6.94073 0.00032 0.00000 0.06737 0.06687 7.00760 R16 2.07390 0.00003 0.00000 0.00063 0.00063 2.07454 R17 2.06804 -0.00057 0.00000 -0.00157 -0.00157 2.06647 R18 2.78376 -0.00042 0.00000 0.00671 0.00680 2.79056 R19 2.65956 -0.00046 0.00000 -0.00928 -0.00928 2.65028 R20 2.27209 -0.00043 0.00000 -0.00020 -0.00020 2.27189 R21 2.64068 -0.00192 0.00000 0.00015 0.00013 2.64082 R22 2.04480 -0.00187 0.00000 -0.00537 -0.00504 2.03975 R23 2.80462 0.00067 0.00000 -0.00384 -0.00390 2.80072 R24 2.04116 0.00040 0.00000 0.00039 0.00039 2.04154 R25 2.63777 -0.00061 0.00000 0.00430 0.00422 2.64199 R26 2.27134 -0.00002 0.00000 0.00034 0.00034 2.27167 A1 2.09945 -0.00032 0.00000 -0.00984 -0.00973 2.08972 A2 2.05192 0.00083 0.00000 0.02310 0.02252 2.07444 A3 1.68425 -0.00110 0.00000 -0.02294 -0.02263 1.66163 A4 2.02798 -0.00052 0.00000 -0.00290 -0.00270 2.02528 A5 1.68488 0.00019 0.00000 0.02349 0.02343 1.70831 A6 1.77244 0.00095 0.00000 -0.02290 -0.02274 1.74970 A7 2.10466 -0.00060 0.00000 -0.01819 -0.01818 2.08647 A8 2.09867 0.00018 0.00000 -0.00685 -0.00760 2.09108 A9 1.64140 -0.00106 0.00000 0.00513 0.00513 1.64653 A10 2.01817 0.00048 0.00000 0.01099 0.01085 2.02902 A11 1.72738 -0.00022 0.00000 -0.00603 -0.00629 1.72109 A12 1.67345 0.00116 0.00000 0.03896 0.03914 1.71258 A13 2.07572 0.00026 0.00000 -0.00372 -0.00372 2.07200 A14 2.09372 -0.00002 0.00000 0.00280 0.00281 2.09653 A15 2.08712 -0.00019 0.00000 0.00023 0.00023 2.08736 A16 2.06510 0.00056 0.00000 0.00203 0.00192 2.06701 A17 2.09950 -0.00002 0.00000 0.00034 0.00037 2.09987 A18 2.08893 -0.00045 0.00000 -0.00129 -0.00120 2.08773 A19 1.92915 -0.00011 0.00000 0.00124 0.00195 1.93109 A20 1.86943 0.00011 0.00000 -0.00663 -0.00644 1.86299 A21 1.96635 -0.00024 0.00000 0.00242 0.00145 1.96780 A22 1.83047 0.00015 0.00000 0.00763 0.00737 1.83785 A23 1.95550 0.00039 0.00000 -0.00496 -0.00488 1.95062 A24 1.90572 -0.00029 0.00000 0.00054 0.00086 1.90657 A25 1.37625 -0.00023 0.00000 -0.03963 -0.03955 1.33670 A26 1.97614 -0.00106 0.00000 -0.00486 -0.00566 1.97048 A27 1.84897 0.00009 0.00000 0.00447 0.00474 1.85370 A28 1.93535 0.00074 0.00000 0.00073 0.00098 1.93633 A29 1.89972 0.00026 0.00000 0.00533 0.00559 1.90531 A30 1.94666 0.00037 0.00000 0.00119 0.00140 1.94806 A31 1.84954 -0.00038 0.00000 -0.00670 -0.00682 1.84271 A32 1.87992 0.00091 0.00000 0.00555 0.00565 1.88557 A33 2.28698 -0.00034 0.00000 -0.00760 -0.00766 2.27932 A34 2.11596 -0.00056 0.00000 0.00223 0.00217 2.11813 A35 1.72538 0.00032 0.00000 0.01094 0.01078 1.73615 A36 1.82883 -0.00005 0.00000 0.02334 0.02327 1.85210 A37 1.57437 -0.00011 0.00000 0.00484 0.00523 1.57960 A38 1.88072 -0.00006 0.00000 -0.00524 -0.00546 1.87526 A39 2.09240 -0.00005 0.00000 -0.00391 -0.00422 2.08818 A40 2.21646 0.00006 0.00000 -0.00857 -0.00894 2.20752 A41 1.90492 -0.00058 0.00000 -0.02391 -0.02410 1.88083 A42 1.71507 0.00087 0.00000 0.01622 0.01624 1.73132 A43 1.60428 -0.00005 0.00000 -0.01067 -0.01054 1.59374 A44 1.86791 -0.00022 0.00000 0.00189 0.00203 1.86994 A45 2.19319 0.00016 0.00000 0.00807 0.00777 2.20096 A46 2.07736 -0.00002 0.00000 0.00179 0.00174 2.07910 A47 1.88357 0.00055 0.00000 0.00286 0.00275 1.88632 A48 2.27138 -0.00007 0.00000 0.00251 0.00256 2.27394 A49 2.12809 -0.00048 0.00000 -0.00543 -0.00538 2.12272 A50 1.90140 -0.00112 0.00000 -0.00264 -0.00271 1.89869 A51 0.69600 0.00067 0.00000 -0.00019 -0.00015 0.69585 D1 -2.98039 -0.00033 0.00000 0.00301 0.00280 -2.97759 D2 -0.09876 -0.00004 0.00000 0.00747 0.00733 -0.09143 D3 0.65275 -0.00016 0.00000 -0.01927 -0.01959 0.63317 D4 -2.74880 0.00013 0.00000 -0.01482 -0.01506 -2.76386 D5 -1.20900 -0.00086 0.00000 0.01425 0.01434 -1.19467 D6 1.67263 -0.00057 0.00000 0.01870 0.01887 1.69149 D7 -0.69289 0.00064 0.00000 0.06505 0.06516 -0.62774 D8 1.38782 0.00042 0.00000 0.07176 0.07187 1.45969 D9 -2.89635 0.00038 0.00000 0.06669 0.06693 -2.82942 D10 2.92018 0.00077 0.00000 0.04604 0.04591 2.96608 D11 -1.28229 0.00055 0.00000 0.05274 0.05262 -1.22967 D12 0.71672 0.00051 0.00000 0.04768 0.04768 0.76440 D13 1.11725 0.00019 0.00000 0.03239 0.03217 1.14942 D14 -3.08522 -0.00003 0.00000 0.03909 0.03888 -3.04633 D15 -1.08621 -0.00007 0.00000 0.03403 0.03394 -1.05227 D16 1.01616 0.00010 0.00000 0.00199 0.00226 1.01842 D17 2.95908 0.00006 0.00000 0.00406 0.00416 2.96323 D18 -1.23501 0.00013 0.00000 0.00586 0.00584 -1.22916 D19 3.13852 -0.00042 0.00000 -0.00801 -0.00788 3.13064 D20 -1.20175 -0.00045 0.00000 -0.00594 -0.00599 -1.20774 D21 0.88735 -0.00038 0.00000 -0.00415 -0.00430 0.88306 D22 -1.07672 -0.00068 0.00000 -0.00966 -0.00962 -1.08634 D23 0.86619 -0.00071 0.00000 -0.00759 -0.00772 0.85847 D24 2.95529 -0.00064 0.00000 -0.00579 -0.00603 2.94926 D25 2.94011 -0.00005 0.00000 0.01887 0.01878 2.95890 D26 0.04532 -0.00028 0.00000 0.02202 0.02181 0.06713 D27 -0.58762 0.00024 0.00000 -0.02094 -0.02070 -0.60832 D28 2.80077 0.00001 0.00000 -0.01779 -0.01767 2.78310 D29 1.14401 0.00099 0.00000 0.02658 0.02677 1.17078 D30 -1.75078 0.00076 0.00000 0.02973 0.02980 -1.72098 D31 2.68655 -0.00021 0.00000 0.05959 0.05967 2.74622 D32 -1.61195 -0.00004 0.00000 0.06560 0.06582 -1.54613 D33 0.48387 -0.00046 0.00000 0.06334 0.06350 0.54737 D34 -0.82288 -0.00016 0.00000 0.01568 0.01543 -0.80745 D35 1.16180 0.00002 0.00000 0.02169 0.02158 1.18339 D36 -3.02556 -0.00040 0.00000 0.01943 0.01926 -3.00630 D37 0.97312 0.00029 0.00000 0.03133 0.03161 1.00473 D38 2.95780 0.00047 0.00000 0.03735 0.03777 2.99557 D39 -1.22956 0.00005 0.00000 0.03509 0.03544 -1.19412 D40 -2.94575 -0.00012 0.00000 -0.01088 -0.01101 -2.95677 D41 -1.00630 -0.00009 0.00000 -0.00644 -0.00648 -1.01278 D42 1.23743 -0.00008 0.00000 -0.00883 -0.00881 1.22862 D43 1.21085 0.00078 0.00000 0.00775 0.00765 1.21849 D44 -3.13289 0.00080 0.00000 0.01218 0.01218 -3.12071 D45 -0.88916 0.00081 0.00000 0.00980 0.00986 -0.87930 D46 -0.83405 0.00006 0.00000 -0.01138 -0.01157 -0.84562 D47 1.10540 0.00009 0.00000 -0.00694 -0.00704 1.09837 D48 -2.93405 0.00010 0.00000 -0.00933 -0.00936 -2.94341 D49 -0.00273 0.00009 0.00000 0.00223 0.00212 -0.00061 D50 -2.88597 -0.00026 0.00000 -0.00245 -0.00261 -2.88859 D51 2.89301 0.00033 0.00000 -0.00054 -0.00052 2.89249 D52 0.00977 -0.00002 0.00000 -0.00521 -0.00525 0.00451 D53 -0.50911 0.00038 0.00000 0.01493 0.01551 -0.49360 D54 -2.51839 0.00022 0.00000 0.01797 0.01812 -2.50027 D55 1.69962 0.00027 0.00000 0.01530 0.01520 1.71483 D56 0.13430 -0.00039 0.00000 -0.08352 -0.08333 0.05097 D57 -1.91698 -0.00003 0.00000 -0.08967 -0.08947 -2.00645 D58 2.33173 0.00006 0.00000 -0.08545 -0.08538 2.24635 D59 -2.05413 -0.00036 0.00000 -0.08313 -0.08319 -2.13732 D60 2.17777 0.00000 0.00000 -0.08929 -0.08933 2.08844 D61 0.14330 0.00009 0.00000 -0.08506 -0.08524 0.05806 D62 2.20908 -0.00059 0.00000 -0.08994 -0.08991 2.11917 D63 0.15780 -0.00023 0.00000 -0.09609 -0.09605 0.06175 D64 -1.87668 -0.00014 0.00000 -0.09186 -0.09195 -1.96863 D65 -1.70573 -0.00033 0.00000 0.01541 0.01560 -1.69013 D66 1.82746 0.00047 0.00000 0.02730 0.02719 1.85465 D67 -0.07020 0.00042 0.00000 -0.00087 -0.00080 -0.07100 D68 -2.79106 0.00052 0.00000 0.03863 0.03876 -2.75229 D69 -1.28617 -0.00014 0.00000 0.01925 0.01912 -1.26706 D70 3.09935 -0.00018 0.00000 -0.00892 -0.00887 3.09048 D71 0.37849 -0.00008 0.00000 0.03058 0.03070 0.40918 D72 0.13346 -0.00051 0.00000 -0.01063 -0.01065 0.12281 D73 -3.03279 0.00002 0.00000 -0.00372 -0.00367 -3.03646 D74 -0.00200 0.00010 0.00000 0.00047 0.00060 -0.00140 D75 -1.84147 -0.00055 0.00000 -0.00892 -0.00873 -1.85020 D76 1.86584 -0.00037 0.00000 -0.02984 -0.02982 1.83602 D77 1.82326 0.00041 0.00000 0.02006 0.01995 1.84321 D78 -0.01621 -0.00024 0.00000 0.01067 0.01063 -0.00559 D79 -2.59209 -0.00006 0.00000 -0.01025 -0.01047 -2.60255 D80 -1.77769 0.00026 0.00000 -0.02152 -0.02154 -1.79923 D81 2.66603 -0.00039 0.00000 -0.03091 -0.03086 2.63516 D82 0.09015 -0.00021 0.00000 -0.05183 -0.05196 0.03819 D83 -1.20111 -0.00100 0.00000 -0.02031 -0.02067 -1.22178 D84 2.44914 -0.00084 0.00000 0.02625 0.02582 2.47496 D85 -1.87454 0.00034 0.00000 0.00157 0.00172 -1.87282 D86 1.24861 0.00017 0.00000 -0.00216 -0.00204 1.24657 D87 0.09804 -0.00001 0.00000 -0.01743 -0.01743 0.08061 D88 -3.06200 -0.00018 0.00000 -0.02116 -0.02119 -3.08320 D89 2.71827 -0.00010 0.00000 0.00426 0.00422 2.72249 D90 -0.44177 -0.00027 0.00000 0.00052 0.00046 -0.44131 D91 -0.14352 0.00040 0.00000 0.01726 0.01728 -0.12624 D92 3.01469 0.00055 0.00000 0.02053 0.02056 3.03525 Item Value Threshold Converged? Maximum Force 0.005822 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.121947 0.001800 NO RMS Displacement 0.027403 0.001200 NO Predicted change in Energy=-5.847738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309682 -1.471200 0.103365 2 6 0 -1.215905 1.260291 0.049602 3 6 0 -2.177476 0.612732 -0.715110 4 6 0 -2.227922 -0.790254 -0.688884 5 1 0 -1.226498 -2.552581 0.024322 6 1 0 -1.049861 2.326192 -0.087885 7 1 0 -2.715653 1.155271 -1.489161 8 1 0 -2.801138 -1.321787 -1.445194 9 6 0 -0.808660 0.686729 1.389399 10 1 0 0.184913 1.041853 1.674644 11 1 0 -1.493215 1.110410 2.136092 12 6 0 -0.900718 -0.867770 1.432219 13 1 0 -1.673478 -1.163321 2.153781 14 1 0 0.027811 -1.316431 1.796018 15 6 0 1.685464 0.874728 -0.326775 16 6 0 0.570916 0.465243 -1.204701 17 6 0 0.489442 -0.928977 -1.155635 18 6 0 1.563475 -1.397586 -0.248216 19 8 0 2.187596 -0.273985 0.301901 20 1 0 0.283340 1.096197 -2.031913 21 1 0 0.156559 -1.575732 -1.954402 22 8 0 2.144879 1.962659 -0.101579 23 8 0 1.899930 -2.513271 0.046964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733629 0.000000 3 C 2.401196 1.388790 0.000000 4 C 1.390867 2.402972 1.404138 0.000000 5 H 1.087453 3.812971 3.386787 2.148793 0.000000 6 H 3.811072 1.087482 2.144964 3.385449 4.883259 7 H 3.378053 2.151294 1.087721 2.159489 4.272749 8 H 2.155180 3.378536 2.159709 1.087708 2.480690 9 C 2.561555 1.513235 2.511591 2.918055 3.539937 10 H 3.319362 2.156563 3.387617 3.842479 4.199476 11 H 3.290953 2.110167 2.974096 3.483218 4.236534 12 C 1.515662 2.557267 2.903966 2.503309 2.219662 13 H 2.105076 3.242042 3.411585 2.920160 2.581557 14 H 2.162849 3.352058 3.858850 3.397047 2.498052 15 C 3.828747 2.950976 3.891241 4.268241 4.511014 16 C 2.999583 2.323383 2.795552 3.110600 3.721351 17 C 2.261844 3.025508 3.111813 2.760647 2.640613 18 C 2.895524 3.857195 4.272480 3.864936 3.031870 19 O 3.701850 3.741855 4.568855 4.554666 4.114011 20 H 3.699819 2.570480 2.832548 3.415972 4.452111 21 H 2.528873 3.733995 3.431172 2.811452 2.604309 22 O 4.875181 3.436721 4.569626 5.200466 5.636438 23 O 3.375012 4.893690 5.194025 4.533147 3.126757 6 7 8 9 10 6 H 0.000000 7 H 2.471739 0.000000 8 H 4.268139 2.478923 0.000000 9 C 2.219997 3.484575 4.004875 0.000000 10 H 2.506133 4.293693 4.923076 1.093007 0.000000 11 H 2.573084 3.826072 4.522373 1.098030 1.741765 12 C 3.540389 3.990131 3.478108 1.557811 2.209982 13 H 4.194123 4.442187 3.774831 2.180567 2.923351 14 H 4.240185 4.942500 4.302143 2.208545 2.366625 15 C 3.105772 4.560667 5.119096 3.033357 2.507043 16 C 2.708750 3.370251 3.823880 2.946463 2.961774 17 C 3.755751 3.837703 3.326569 3.282191 3.462280 18 C 4.552115 5.134974 4.526405 3.557131 3.398335 19 O 4.170609 5.412257 5.388664 3.329140 2.761628 20 H 2.658864 3.048284 3.962940 3.614624 3.708261 21 H 4.490473 3.990543 3.011936 4.151071 4.474654 22 O 3.215387 5.118792 6.087362 3.546042 2.800772 23 O 5.669202 6.092741 5.074073 4.402112 4.269605 11 12 13 14 15 11 H 0.000000 12 C 2.181671 0.000000 13 H 2.280934 1.097799 0.000000 14 H 2.884220 1.093531 1.745228 0.000000 15 C 4.028059 3.580321 4.646429 3.472067 0.000000 16 C 3.979670 3.300905 4.355333 3.531804 1.476703 17 C 4.350344 2.938244 3.960477 3.012553 2.317505 18 C 4.617177 3.029325 4.037615 2.558074 2.276942 19 O 4.339259 3.341838 4.373588 2.825553 1.402467 20 H 4.530851 4.154440 5.143403 4.532011 2.218669 21 H 5.164228 3.617768 4.516225 3.761577 3.315340 22 O 4.355368 4.431651 5.425703 4.339964 1.202235 23 O 5.385996 3.531321 4.362372 2.827799 3.415291 16 17 18 19 20 16 C 0.000000 17 C 1.397460 0.000000 18 C 2.317362 1.482076 0.000000 19 O 2.330228 2.331770 1.398083 0.000000 20 H 1.079390 2.216229 3.322540 3.309120 0.000000 21 H 2.213441 1.080339 2.218607 3.303113 2.676059 22 O 2.436492 3.494719 3.413324 2.273147 2.818204 23 O 3.493492 2.438382 1.202117 2.272035 4.468037 21 22 23 21 H 0.000000 22 O 4.461679 0.000000 23 O 2.814922 4.485088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393173 -1.361296 0.085888 2 6 0 -1.431002 1.371939 0.112807 3 6 0 -2.340603 0.702212 -0.695170 4 6 0 -2.323414 -0.701737 -0.710444 5 1 0 -1.255567 -2.434613 -0.021854 6 1 0 -1.313605 2.448196 0.010300 7 1 0 -2.885072 1.241235 -1.467275 8 1 0 -2.851090 -1.237283 -1.496483 9 6 0 -1.029854 0.778784 1.445897 10 1 0 -0.062137 1.172389 1.767242 11 1 0 -1.752587 1.146727 2.186130 12 6 0 -1.047261 -0.778924 1.441772 13 1 0 -1.822472 -1.132540 2.133989 14 1 0 -0.107368 -1.193283 1.816897 15 6 0 1.494157 1.137117 -0.197947 16 6 0 0.423052 0.701142 -1.116267 17 6 0 0.408265 -0.696222 -1.109283 18 6 0 1.480872 -1.139763 -0.187691 19 8 0 2.035728 -0.004499 0.410596 20 1 0 0.125835 1.342023 -1.932365 21 1 0 0.127222 -1.334035 -1.934718 22 8 0 1.894381 2.238584 0.070307 23 8 0 1.863717 -2.246377 0.084193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960988 0.8567610 0.6602288 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0936706012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000752 0.001084 0.000428 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679247785 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112120 -0.000757755 0.000841258 2 6 0.000411590 0.000742400 0.000357938 3 6 -0.000851172 -0.000500056 -0.000577776 4 6 -0.000485927 0.000651783 -0.000570462 5 1 -0.000259735 -0.000029410 0.000046148 6 1 0.000183962 0.000006460 0.000160187 7 1 0.000059860 -0.000002492 -0.000047728 8 1 0.000025890 -0.000037573 0.000002669 9 6 -0.000005597 0.000032403 -0.000034278 10 1 0.000189713 0.000141051 0.000364634 11 1 -0.000157144 -0.000002765 -0.000158914 12 6 0.000176242 -0.000113184 -0.000107548 13 1 0.000148747 -0.000135094 0.000098167 14 1 0.000115098 0.000019384 -0.000162823 15 6 0.000020788 0.000259631 0.000055677 16 6 -0.000218261 -0.000504347 0.000027363 17 6 0.000550286 0.000091357 -0.000097556 18 6 -0.000040956 -0.000077299 0.000017666 19 8 -0.000054389 -0.000013048 -0.000180435 20 1 0.000104660 0.000350074 -0.000217898 21 1 0.000070615 -0.000132211 0.000127318 22 8 -0.000074883 -0.000049198 0.000056051 23 8 -0.000021507 0.000059889 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851172 RMS 0.000293292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053396 RMS 0.000134698 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 19 21 22 23 25 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03342 0.00060 0.00148 0.00395 0.00819 Eigenvalues --- 0.01049 0.01286 0.01334 0.01607 0.01649 Eigenvalues --- 0.01977 0.02394 0.02628 0.02971 0.03204 Eigenvalues --- 0.03411 0.03612 0.03803 0.03991 0.04101 Eigenvalues --- 0.04223 0.04502 0.04765 0.04889 0.04988 Eigenvalues --- 0.05845 0.06131 0.06581 0.06800 0.07265 Eigenvalues --- 0.08061 0.09099 0.10287 0.10567 0.11025 Eigenvalues --- 0.13872 0.14753 0.14898 0.17830 0.18942 Eigenvalues --- 0.20939 0.21361 0.22177 0.23366 0.26085 Eigenvalues --- 0.27581 0.29105 0.29668 0.30041 0.31718 Eigenvalues --- 0.33417 0.33895 0.34096 0.34321 0.34345 Eigenvalues --- 0.34750 0.35941 0.36101 0.36862 0.39186 Eigenvalues --- 0.54295 0.93329 0.944251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D27 D71 1 0.61280 0.50619 -0.12829 0.12559 -0.12539 D90 D7 D3 D79 D8 1 0.12359 0.12226 -0.12113 -0.11882 0.11702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06144 -0.07780 0.00023 -0.03342 2 R2 0.00260 -0.00817 -0.00046 0.00060 3 R3 0.02222 -0.00531 -0.00029 0.00148 4 R4 -0.43759 0.61280 0.00012 0.00395 5 R5 0.06334 -0.05197 -0.00008 0.00819 6 R6 0.00259 0.00060 0.00001 0.01049 7 R7 0.02348 -0.02114 -0.00007 0.01286 8 R8 -0.49758 0.50619 -0.00010 0.01334 9 R9 -0.03783 0.06139 0.00001 0.01607 10 R10 -0.00058 0.00069 -0.00018 0.01649 11 R11 -0.00058 0.00166 0.00015 0.01977 12 R12 0.00994 0.00404 0.00006 0.02394 13 R13 -0.00217 0.00073 0.00003 0.02628 14 R14 0.00077 0.00725 0.00000 0.02971 15 R15 0.07417 0.06914 0.00002 0.03204 16 R16 -0.00182 0.00218 -0.00002 0.03411 17 R17 0.00098 -0.00292 0.00008 0.03612 18 R18 0.02010 -0.00038 -0.00010 0.03803 19 R19 -0.00364 -0.00856 -0.00006 0.03991 20 R20 -0.00216 -0.00023 -0.00007 0.04101 21 R21 0.07306 -0.07945 0.00004 0.04223 22 R22 0.01217 -0.00837 -0.00005 0.04502 23 R23 0.01925 -0.00910 0.00018 0.04765 24 R24 0.00696 -0.00263 -0.00005 0.04889 25 R25 -0.00032 0.00787 -0.00009 0.04988 26 R26 -0.00211 -0.00002 0.00000 0.05845 27 A1 -0.02174 0.02885 0.00007 0.06131 28 A2 -0.02326 0.02404 0.00001 0.06581 29 A3 0.02275 -0.05298 -0.00003 0.06800 30 A4 -0.01926 0.02523 0.00005 0.07265 31 A5 0.05575 -0.07074 -0.00005 0.08061 32 A6 0.06317 -0.04777 0.00004 0.09099 33 A7 -0.01837 0.00180 -0.00001 0.10287 34 A8 -0.02748 0.02389 -0.00021 0.10567 35 A9 0.03361 -0.06279 0.00013 0.11025 36 A10 -0.01363 0.01613 -0.00001 0.13872 37 A11 0.04298 -0.00859 -0.00012 0.14753 38 A12 0.06745 -0.02905 -0.00003 0.14898 39 A13 -0.02127 0.02132 -0.00016 0.17830 40 A14 0.00965 0.00096 0.00013 0.18942 41 A15 0.02480 -0.01878 -0.00043 0.20939 42 A16 -0.02063 0.02465 -0.00003 0.21361 43 A17 0.01057 -0.00737 -0.00002 0.22177 44 A18 0.02470 -0.01832 0.00018 0.23366 45 A19 0.00083 -0.00679 0.00022 0.26085 46 A20 0.00071 -0.00498 0.00143 0.27581 47 A21 -0.01216 0.01589 -0.00013 0.29105 48 A22 0.00977 -0.00031 0.00006 0.29668 49 A23 -0.00621 0.00036 0.00008 0.30041 50 A24 0.00918 -0.00565 -0.00001 0.31718 51 A25 -0.06315 0.05823 0.00010 0.33417 52 A26 -0.02333 0.02547 -0.00002 0.33895 53 A27 0.01337 -0.00726 0.00004 0.34096 54 A28 -0.00214 -0.00413 0.00003 0.34321 55 A29 0.00642 -0.01232 -0.00007 0.34345 56 A30 0.00507 0.00006 0.00005 0.34750 57 A31 0.00312 -0.00462 0.00008 0.35941 58 A32 0.00715 -0.00940 0.00005 0.36101 59 A33 -0.00723 0.00415 0.00007 0.36862 60 A34 0.00018 0.00575 0.00015 0.39186 61 A35 0.02955 -0.04918 0.00012 0.54295 62 A36 0.02085 0.01594 0.00000 0.93329 63 A37 0.10134 -0.06657 -0.00009 0.94425 64 A38 -0.01066 0.01802 0.000001000.00000 65 A39 -0.01742 -0.01536 0.000001000.00000 66 A40 -0.05081 0.04648 0.000001000.00000 67 A41 0.00932 -0.05025 0.000001000.00000 68 A42 0.03951 -0.01018 0.000001000.00000 69 A43 0.10094 -0.05795 0.000001000.00000 70 A44 -0.01484 0.00744 0.000001000.00000 71 A45 -0.05867 0.05050 0.000001000.00000 72 A46 -0.00951 0.00804 0.000001000.00000 73 A47 0.00921 -0.00331 0.000001000.00000 74 A48 -0.00705 0.00794 0.000001000.00000 75 A49 -0.00210 -0.00436 0.000001000.00000 76 A50 0.01292 -0.00896 0.000001000.00000 77 A51 -0.10343 0.08783 0.000001000.00000 78 D1 -0.04332 0.06895 0.000001000.00000 79 D2 0.02443 0.06179 0.000001000.00000 80 D3 0.11268 -0.12113 0.000001000.00000 81 D4 0.18043 -0.12829 0.000001000.00000 82 D5 0.03105 -0.03969 0.000001000.00000 83 D6 0.09879 -0.04685 0.000001000.00000 84 D7 -0.11294 0.12226 0.000001000.00000 85 D8 -0.10974 0.11702 0.000001000.00000 86 D9 -0.09976 0.10556 0.000001000.00000 87 D10 0.03803 -0.06193 0.000001000.00000 88 D11 0.04122 -0.06716 0.000001000.00000 89 D12 0.05121 -0.07863 0.000001000.00000 90 D13 -0.05511 0.03822 0.000001000.00000 91 D14 -0.05191 0.03298 0.000001000.00000 92 D15 -0.04193 0.02152 0.000001000.00000 93 D16 0.00448 -0.00961 0.000001000.00000 94 D17 0.00717 -0.02069 0.000001000.00000 95 D18 0.02233 -0.02528 0.000001000.00000 96 D19 -0.00237 -0.00484 0.000001000.00000 97 D20 0.00032 -0.01592 0.000001000.00000 98 D21 0.01548 -0.02051 0.000001000.00000 99 D22 0.00918 -0.01042 0.000001000.00000 100 D23 0.01188 -0.02150 0.000001000.00000 101 D24 0.02704 -0.02609 0.000001000.00000 102 D25 0.03994 0.01143 0.000001000.00000 103 D26 -0.02280 -0.00164 0.000001000.00000 104 D27 -0.12023 0.12559 0.000001000.00000 105 D28 -0.18296 0.11252 0.000001000.00000 106 D29 -0.02659 0.05858 0.000001000.00000 107 D30 -0.08932 0.04552 0.000001000.00000 108 D31 0.09205 -0.10511 0.000001000.00000 109 D32 0.10438 -0.11158 0.000001000.00000 110 D33 0.10901 -0.11246 0.000001000.00000 111 D34 -0.06400 0.00193 0.000001000.00000 112 D35 -0.05167 -0.00453 0.000001000.00000 113 D36 -0.04703 -0.00542 0.000001000.00000 114 D37 0.01827 -0.01937 0.000001000.00000 115 D38 0.03060 -0.02583 0.000001000.00000 116 D39 0.03524 -0.02671 0.000001000.00000 117 D40 -0.01463 -0.02249 0.000001000.00000 118 D41 -0.00895 -0.01682 0.000001000.00000 119 D42 -0.02013 0.01164 0.000001000.00000 120 D43 -0.01087 -0.00890 0.000001000.00000 121 D44 -0.00520 -0.00324 0.000001000.00000 122 D45 -0.01637 0.02523 0.000001000.00000 123 D46 -0.02393 -0.01637 0.000001000.00000 124 D47 -0.01825 -0.01070 0.000001000.00000 125 D48 -0.02943 0.01776 0.000001000.00000 126 D49 0.00797 -0.00812 0.000001000.00000 127 D50 -0.05723 -0.00260 0.000001000.00000 128 D51 0.06820 0.00772 0.000001000.00000 129 D52 0.00300 0.01324 0.000001000.00000 130 D53 0.05041 -0.03848 0.000001000.00000 131 D54 0.04387 -0.02924 0.000001000.00000 132 D55 0.03025 -0.02248 0.000001000.00000 133 D56 0.00344 -0.00941 0.000001000.00000 134 D57 -0.00311 -0.00790 0.000001000.00000 135 D58 -0.01384 0.00528 0.000001000.00000 136 D59 0.01685 -0.01312 0.000001000.00000 137 D60 0.01030 -0.01161 0.000001000.00000 138 D61 -0.00042 0.00158 0.000001000.00000 139 D62 0.00286 -0.00948 0.000001000.00000 140 D63 -0.00370 -0.00797 0.000001000.00000 141 D64 -0.01442 0.00521 0.000001000.00000 142 D65 0.07367 -0.07598 0.000001000.00000 143 D66 0.04916 0.01523 0.000001000.00000 144 D67 0.01787 0.01210 0.000001000.00000 145 D68 0.18150 -0.09538 0.000001000.00000 146 D69 0.04346 -0.01478 0.000001000.00000 147 D70 0.01216 -0.01792 0.000001000.00000 148 D71 0.17579 -0.12539 0.000001000.00000 149 D72 -0.02603 -0.02595 0.000001000.00000 150 D73 -0.02106 0.00074 0.000001000.00000 151 D74 0.00293 0.01629 0.000001000.00000 152 D75 -0.03923 0.04536 0.000001000.00000 153 D76 0.11558 -0.07733 0.000001000.00000 154 D77 0.04033 -0.02520 0.000001000.00000 155 D78 -0.00183 0.00387 0.000001000.00000 156 D79 0.15297 -0.11882 0.000001000.00000 157 D80 -0.12519 0.06986 0.000001000.00000 158 D81 -0.16735 0.09893 0.000001000.00000 159 D82 -0.01254 -0.02376 0.000001000.00000 160 D83 -0.03798 0.03769 0.000001000.00000 161 D84 0.14548 -0.07894 0.000001000.00000 162 D85 -0.03625 0.03754 0.000001000.00000 163 D86 -0.03299 0.05187 0.000001000.00000 164 D87 -0.01483 -0.01898 0.000001000.00000 165 D88 -0.01157 -0.00465 0.000001000.00000 166 D89 -0.17482 0.10926 0.000001000.00000 167 D90 -0.17156 0.12359 0.000001000.00000 168 D91 0.02459 0.02780 0.000001000.00000 169 D92 0.02176 0.01477 0.000001000.00000 RFO step: Lambda0=1.597844999D-06 Lambda=-3.03427261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04774849 RMS(Int)= 0.00101642 Iteration 2 RMS(Cart)= 0.00113931 RMS(Int)= 0.00046079 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00046079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62836 0.00095 0.00000 0.01619 0.01603 2.64438 R2 2.05499 0.00001 0.00000 0.00011 0.00011 2.05510 R3 2.86419 -0.00003 0.00000 -0.00650 -0.00605 2.85813 R4 4.27427 0.00039 0.00000 0.12817 0.12838 4.40264 R5 2.62443 0.00105 0.00000 0.02486 0.02466 2.64909 R6 2.05504 0.00001 0.00000 -0.00027 -0.00027 2.05478 R7 2.85960 0.00014 0.00000 0.00768 0.00873 2.86833 R8 4.39056 0.00010 0.00000 -0.16746 -0.16746 4.22310 R9 2.65344 -0.00005 0.00000 -0.00610 -0.00649 2.64695 R10 2.05550 0.00000 0.00000 -0.00025 -0.00025 2.05525 R11 2.05547 0.00000 0.00000 -0.00012 -0.00012 2.05535 R12 2.06548 0.00020 0.00000 0.00350 0.00421 2.06969 R13 2.07498 -0.00001 0.00000 -0.00063 -0.00063 2.07434 R14 2.94384 0.00028 0.00000 0.00251 0.00303 2.94687 R15 7.00760 0.00009 0.00000 0.13313 0.13202 7.13962 R16 2.07454 0.00000 0.00000 0.00103 0.00103 2.07556 R17 2.06647 0.00004 0.00000 0.00029 0.00029 2.06677 R18 2.79056 0.00000 0.00000 0.01164 0.01167 2.80223 R19 2.65028 -0.00003 0.00000 -0.01040 -0.01037 2.63990 R20 2.27189 -0.00006 0.00000 -0.00092 -0.00092 2.27097 R21 2.64082 0.00020 0.00000 0.00569 0.00556 2.64638 R22 2.03975 0.00027 0.00000 0.00537 0.00637 2.04612 R23 2.80072 -0.00011 0.00000 -0.01056 -0.01059 2.79013 R24 2.04154 -0.00004 0.00000 -0.00110 -0.00110 2.04044 R25 2.64199 -0.00003 0.00000 0.00843 0.00841 2.65040 R26 2.27167 -0.00006 0.00000 0.00003 0.00003 2.27170 A1 2.08972 -0.00004 0.00000 -0.00778 -0.00809 2.08163 A2 2.07444 0.00005 0.00000 0.01274 0.01184 2.08628 A3 1.66163 0.00002 0.00000 -0.00976 -0.00961 1.65202 A4 2.02528 0.00001 0.00000 0.00635 0.00714 2.03242 A5 1.70831 0.00012 0.00000 0.03705 0.03740 1.74571 A6 1.74970 -0.00019 0.00000 -0.05259 -0.05262 1.69708 A7 2.08647 0.00006 0.00000 0.01037 0.00974 2.09621 A8 2.09108 0.00000 0.00000 -0.01733 -0.01813 2.07294 A9 1.64653 0.00006 0.00000 0.01363 0.01373 1.66026 A10 2.02902 -0.00004 0.00000 -0.01371 -0.01376 2.01526 A11 1.72109 0.00002 0.00000 -0.00688 -0.00633 1.71476 A12 1.71258 -0.00013 0.00000 0.04346 0.04345 1.75604 A13 2.07200 -0.00010 0.00000 -0.00886 -0.00872 2.06328 A14 2.09653 0.00003 0.00000 0.00066 0.00054 2.09707 A15 2.08736 0.00007 0.00000 0.00521 0.00508 2.09244 A16 2.06701 0.00000 0.00000 0.00962 0.00980 2.07682 A17 2.09987 -0.00005 0.00000 -0.00842 -0.00857 2.09130 A18 2.08773 0.00004 0.00000 0.00229 0.00215 2.08988 A19 1.93109 0.00004 0.00000 0.00681 0.00771 1.93880 A20 1.86299 -0.00007 0.00000 -0.01082 -0.01070 1.85230 A21 1.96780 0.00006 0.00000 0.00851 0.00748 1.97528 A22 1.83785 0.00001 0.00000 0.00325 0.00285 1.84069 A23 1.95062 -0.00006 0.00000 -0.00813 -0.00828 1.94235 A24 1.90657 0.00002 0.00000 -0.00027 0.00037 1.90694 A25 1.33670 -0.00002 0.00000 -0.05086 -0.05082 1.28588 A26 1.97048 0.00008 0.00000 -0.00193 -0.00255 1.96793 A27 1.85370 -0.00006 0.00000 0.00701 0.00704 1.86074 A28 1.93633 -0.00003 0.00000 -0.00503 -0.00465 1.93167 A29 1.90531 0.00000 0.00000 0.00212 0.00260 1.90791 A30 1.94806 0.00000 0.00000 0.00299 0.00287 1.95093 A31 1.84271 0.00000 0.00000 -0.00502 -0.00511 1.83761 A32 1.88557 -0.00007 0.00000 -0.00009 -0.00018 1.88540 A33 2.27932 0.00004 0.00000 -0.00545 -0.00542 2.27390 A34 2.11813 0.00003 0.00000 0.00543 0.00546 2.12358 A35 1.73615 -0.00005 0.00000 -0.02268 -0.02246 1.71369 A36 1.85210 0.00009 0.00000 0.03397 0.03261 1.88471 A37 1.57960 -0.00007 0.00000 0.03360 0.03437 1.61397 A38 1.87526 -0.00002 0.00000 -0.00508 -0.00522 1.87004 A39 2.08818 -0.00006 0.00000 -0.01960 -0.01993 2.06825 A40 2.20752 0.00010 0.00000 -0.00090 -0.00193 2.20559 A41 1.88083 0.00000 0.00000 -0.02841 -0.02941 1.85142 A42 1.73132 0.00000 0.00000 0.02901 0.02960 1.76092 A43 1.59374 -0.00002 0.00000 -0.02797 -0.02742 1.56632 A44 1.86994 0.00001 0.00000 0.00360 0.00346 1.87340 A45 2.20096 0.00007 0.00000 0.01423 0.01390 2.21486 A46 2.07910 -0.00006 0.00000 -0.00044 -0.00052 2.07858 A47 1.88632 -0.00004 0.00000 0.00078 0.00063 1.88695 A48 2.27394 0.00003 0.00000 0.00504 0.00510 2.27905 A49 2.12272 0.00002 0.00000 -0.00568 -0.00562 2.11710 A50 1.89869 0.00013 0.00000 0.00221 0.00215 1.90084 A51 0.69585 -0.00001 0.00000 -0.04108 -0.04080 0.65504 D1 -2.97759 -0.00006 0.00000 -0.00140 -0.00149 -2.97908 D2 -0.09143 -0.00004 0.00000 0.01431 0.01419 -0.07724 D3 0.63317 -0.00011 0.00000 -0.02967 -0.02978 0.60338 D4 -2.76386 -0.00009 0.00000 -0.01396 -0.01410 -2.77796 D5 -1.19467 0.00009 0.00000 0.03443 0.03470 -1.15996 D6 1.69149 0.00010 0.00000 0.05014 0.05038 1.74187 D7 -0.62774 0.00012 0.00000 0.06134 0.06102 -0.56672 D8 1.45969 0.00013 0.00000 0.06740 0.06734 1.52703 D9 -2.82942 0.00008 0.00000 0.06288 0.06288 -2.76654 D10 2.96608 0.00009 0.00000 0.03791 0.03757 3.00366 D11 -1.22967 0.00010 0.00000 0.04398 0.04389 -1.18578 D12 0.76440 0.00005 0.00000 0.03945 0.03944 0.80384 D13 1.14942 0.00005 0.00000 0.02204 0.02136 1.17078 D14 -3.04633 0.00006 0.00000 0.02810 0.02768 -3.01865 D15 -1.05227 0.00001 0.00000 0.02358 0.02323 -1.02904 D16 1.01842 -0.00001 0.00000 -0.06944 -0.06821 0.95021 D17 2.96323 0.00000 0.00000 -0.06219 -0.06181 2.90142 D18 -1.22916 -0.00007 0.00000 -0.06477 -0.06478 -1.29394 D19 3.13064 -0.00002 0.00000 -0.07252 -0.07153 3.05911 D20 -1.20774 -0.00002 0.00000 -0.06528 -0.06513 -1.27287 D21 0.88306 -0.00009 0.00000 -0.06785 -0.06809 0.81496 D22 -1.08634 -0.00003 0.00000 -0.06890 -0.06814 -1.15448 D23 0.85847 -0.00002 0.00000 -0.06165 -0.06175 0.79672 D24 2.94926 -0.00009 0.00000 -0.06423 -0.06471 2.88456 D25 2.95890 0.00004 0.00000 0.02751 0.02774 2.98664 D26 0.06713 0.00005 0.00000 0.04024 0.04050 0.10764 D27 -0.60832 0.00009 0.00000 -0.03029 -0.03016 -0.63848 D28 2.78310 0.00009 0.00000 -0.01756 -0.01740 2.76570 D29 1.17078 -0.00003 0.00000 0.02530 0.02478 1.19556 D30 -1.72098 -0.00002 0.00000 0.03802 0.03754 -1.68344 D31 2.74622 0.00000 0.00000 0.06343 0.06318 2.80940 D32 -1.54613 0.00000 0.00000 0.06472 0.06447 -1.48166 D33 0.54737 0.00002 0.00000 0.06230 0.06225 0.60962 D34 -0.80745 0.00007 0.00000 0.01322 0.01355 -0.79390 D35 1.18339 0.00007 0.00000 0.01452 0.01484 1.19822 D36 -3.00630 0.00008 0.00000 0.01209 0.01262 -2.99368 D37 1.00473 0.00001 0.00000 0.02526 0.02579 1.03052 D38 2.99557 0.00001 0.00000 0.02656 0.02707 3.02264 D39 -1.19412 0.00002 0.00000 0.02413 0.02485 -1.16926 D40 -2.95677 -0.00004 0.00000 -0.05961 -0.06004 -3.01681 D41 -1.01278 -0.00006 0.00000 -0.06369 -0.06513 -1.07791 D42 1.22862 0.00004 0.00000 -0.04385 -0.04372 1.18490 D43 1.21849 -0.00013 0.00000 -0.07204 -0.07193 1.14656 D44 -3.12071 -0.00014 0.00000 -0.07612 -0.07702 3.08546 D45 -0.87930 -0.00004 0.00000 -0.05629 -0.05561 -0.93492 D46 -0.84562 -0.00005 0.00000 -0.06691 -0.06700 -0.91262 D47 1.09837 -0.00007 0.00000 -0.07099 -0.07208 1.02628 D48 -2.94341 0.00003 0.00000 -0.05116 -0.05068 -2.99409 D49 -0.00061 0.00000 0.00000 0.01926 0.01935 0.01874 D50 -2.88859 0.00000 0.00000 0.00528 0.00530 -2.88329 D51 2.89249 -0.00001 0.00000 0.00595 0.00597 2.89846 D52 0.00451 -0.00001 0.00000 -0.00803 -0.00808 -0.00357 D53 -0.49360 -0.00003 0.00000 0.01417 0.01424 -0.47936 D54 -2.50027 0.00002 0.00000 0.02182 0.02153 -2.47874 D55 1.71483 0.00003 0.00000 0.02448 0.02374 1.73857 D56 0.05097 -0.00009 0.00000 -0.07260 -0.07259 -0.02162 D57 -2.00645 -0.00006 0.00000 -0.08157 -0.08153 -2.08798 D58 2.24635 -0.00006 0.00000 -0.07848 -0.07855 2.16780 D59 -2.13732 -0.00013 0.00000 -0.08195 -0.08218 -2.21950 D60 2.08844 -0.00010 0.00000 -0.09091 -0.09112 1.99732 D61 0.05806 -0.00010 0.00000 -0.08782 -0.08814 -0.03008 D62 2.11917 -0.00012 0.00000 -0.08100 -0.08107 2.03810 D63 0.06175 -0.00009 0.00000 -0.08997 -0.09001 -0.02826 D64 -1.96863 -0.00010 0.00000 -0.08688 -0.08703 -2.05567 D65 -1.69013 0.00007 0.00000 -0.01577 -0.01604 -1.70617 D66 1.85465 0.00010 0.00000 0.00495 0.00385 1.85850 D67 -0.07100 0.00003 0.00000 -0.02154 -0.02123 -0.09223 D68 -2.75229 -0.00002 0.00000 0.02652 0.02651 -2.72579 D69 -1.26706 0.00010 0.00000 0.01154 0.01058 -1.25647 D70 3.09048 0.00003 0.00000 -0.01495 -0.01450 3.07598 D71 0.40918 -0.00002 0.00000 0.03311 0.03323 0.44242 D72 0.12281 -0.00003 0.00000 0.00129 0.00106 0.12387 D73 -3.03646 -0.00003 0.00000 -0.00470 -0.00512 -3.04158 D74 -0.00140 0.00002 0.00000 0.06756 0.06802 0.06661 D75 -1.85020 0.00002 0.00000 0.04503 0.04549 -1.80470 D76 1.83602 0.00002 0.00000 0.01349 0.01358 1.84960 D77 1.84321 -0.00001 0.00000 0.05408 0.05396 1.89717 D78 -0.00559 -0.00001 0.00000 0.03155 0.03144 0.02586 D79 -2.60255 -0.00001 0.00000 0.00001 -0.00047 -2.60303 D80 -1.79923 0.00000 0.00000 -0.00472 -0.00489 -1.80412 D81 2.63516 -0.00001 0.00000 -0.02725 -0.02741 2.60775 D82 0.03819 0.00000 0.00000 -0.05879 -0.05933 -0.02113 D83 -1.22178 0.00019 0.00000 -0.00836 -0.00893 -1.23071 D84 2.47496 0.00016 0.00000 0.05234 0.05135 2.52631 D85 -1.87282 -0.00001 0.00000 -0.01350 -0.01276 -1.88558 D86 1.24657 -0.00001 0.00000 -0.00613 -0.00546 1.24111 D87 0.08061 -0.00001 0.00000 -0.03180 -0.03189 0.04871 D88 -3.08320 -0.00002 0.00000 -0.02443 -0.02459 -3.10778 D89 2.72249 0.00003 0.00000 0.00243 0.00227 2.72477 D90 -0.44131 0.00003 0.00000 0.00979 0.00958 -0.43173 D91 -0.12624 0.00002 0.00000 0.01793 0.01816 -0.10808 D92 3.03525 0.00002 0.00000 0.01118 0.01151 3.04676 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.225896 0.001800 NO RMS Displacement 0.047854 0.001200 NO Predicted change in Energy=-1.957488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373364 -1.490217 0.111402 2 6 0 -1.147422 1.241292 0.034927 3 6 0 -2.155557 0.632884 -0.725770 4 6 0 -2.259097 -0.763583 -0.692123 5 1 0 -1.346037 -2.574109 0.027049 6 1 0 -0.945037 2.303656 -0.077924 7 1 0 -2.669939 1.195936 -1.501164 8 1 0 -2.856979 -1.278494 -1.440703 9 6 0 -0.795611 0.650008 1.387886 10 1 0 0.192784 0.985575 1.719561 11 1 0 -1.506828 1.082046 2.103741 12 6 0 -0.907872 -0.904892 1.426029 13 1 0 -1.650725 -1.197104 2.180440 14 1 0 0.027797 -1.371565 1.746788 15 6 0 1.660251 0.918161 -0.351787 16 6 0 0.538514 0.460079 -1.206652 17 6 0 0.512920 -0.938490 -1.139755 18 6 0 1.589773 -1.354746 -0.219380 19 8 0 2.195046 -0.198737 0.294803 20 1 0 0.255590 1.067509 -2.057153 21 1 0 0.192143 -1.618863 -1.914395 22 8 0 2.089208 2.024138 -0.159421 23 8 0 1.954564 -2.451076 0.112454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.741905 0.000000 3 C 2.412518 1.401840 0.000000 4 C 1.399347 2.404984 1.400705 0.000000 5 H 1.087512 3.820575 3.392176 2.151486 0.000000 6 H 3.822667 1.087342 2.162531 3.392927 4.895346 7 H 3.390707 2.163259 1.087590 2.159411 4.278012 8 H 2.157538 3.383695 2.157890 1.087643 2.473027 9 C 2.558081 1.517855 2.513421 2.909720 3.542566 10 H 3.341937 2.167841 3.408627 3.858431 4.231301 11 H 3.256342 2.105831 2.937469 3.433527 4.207846 12 C 1.512459 2.568785 2.924330 2.516414 2.221579 13 H 2.108024 3.286688 3.471277 2.968109 2.574115 14 H 2.156807 3.337459 3.859843 3.398207 2.508193 15 C 3.900981 2.852541 3.844689 4.278479 4.623552 16 C 3.032523 2.234769 2.742102 3.096565 3.778868 17 C 2.329778 2.981285 3.124319 2.813369 2.737225 18 C 2.984619 3.781048 4.270199 3.922596 3.188503 19 O 3.799356 3.648741 4.545427 4.597006 4.272394 20 H 3.728014 2.524964 2.788388 3.397037 4.491157 21 H 2.563438 3.711439 3.463364 2.869501 2.654750 22 O 4.940997 3.335625 4.502707 5.192583 5.742783 23 O 3.463865 4.823061 5.206393 4.609764 3.303997 6 7 8 9 10 6 H 0.000000 7 H 2.495585 0.000000 8 H 4.283047 2.482226 0.000000 9 C 2.214831 3.486797 3.996157 0.000000 10 H 2.502584 4.314221 4.941086 1.095234 0.000000 11 H 2.562734 3.789609 4.467453 1.097695 1.745160 12 C 3.543732 4.010837 3.486652 1.559414 2.207141 13 H 4.225343 4.507732 3.817637 2.184304 2.893962 14 H 4.217016 4.941562 4.300080 2.212141 2.363064 15 C 2.963464 4.488738 5.139688 3.021527 2.539387 16 C 2.621779 3.304905 3.821883 2.923626 2.993058 17 C 3.710072 3.849283 3.400351 3.259532 3.461242 18 C 4.452996 5.127777 4.612054 3.506052 3.344873 19 O 4.032494 5.370166 5.449845 3.295334 2.727926 20 H 2.624292 2.980660 3.946115 3.625965 3.778125 21 H 4.477941 4.035514 3.104413 4.126559 4.470876 22 O 3.048182 5.013549 6.083899 3.550292 2.864544 23 O 5.572379 6.106594 5.190202 4.336694 4.182969 11 12 13 14 15 11 H 0.000000 12 C 2.183109 0.000000 13 H 2.284975 1.098341 0.000000 14 H 2.915938 1.093685 1.742391 0.000000 15 C 4.010843 3.616546 4.674299 3.508812 0.000000 16 C 3.940681 3.299422 4.360207 3.512628 1.482878 17 C 4.322292 2.933091 3.971389 2.958889 2.320434 18 C 4.574252 3.024561 4.035444 2.511148 2.277851 19 O 4.314688 3.377340 4.397989 2.860201 1.396977 20 H 4.518779 4.168521 5.169110 4.524482 2.214419 21 H 5.130968 3.588623 4.510179 3.673203 3.321682 22 O 4.352117 4.480554 5.462458 4.406115 1.201747 23 O 5.331924 3.508519 4.341327 2.747512 3.413781 16 17 18 19 20 16 C 0.000000 17 C 1.400401 0.000000 18 C 2.318068 1.476473 0.000000 19 O 2.330773 2.331253 1.402532 0.000000 20 H 1.082760 2.220781 3.320357 3.300995 0.000000 21 H 2.223257 1.079756 2.212736 3.302867 2.690911 22 O 2.438776 3.496127 3.416122 2.271276 2.806899 23 O 3.495721 2.436039 1.202134 2.272469 4.469245 21 22 23 21 H 0.000000 22 O 4.466570 0.000000 23 O 2.811907 4.485486 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508360 -1.344065 0.039222 2 6 0 -1.307148 1.387541 0.165259 3 6 0 -2.292307 0.827714 -0.660097 4 6 0 -2.383087 -0.568312 -0.729695 5 1 0 -1.468719 -2.418754 -0.122500 6 1 0 -1.112577 2.456876 0.134013 7 1 0 -2.794834 1.441263 -1.404325 8 1 0 -2.959282 -1.032475 -1.526890 9 6 0 -0.979638 0.702728 1.479661 10 1 0 -0.002098 1.021331 1.857083 11 1 0 -1.710638 1.076100 2.208473 12 6 0 -1.077707 -0.851706 1.402912 13 1 0 -1.834198 -1.203705 2.117176 14 1 0 -0.144897 -1.332846 1.710347 15 6 0 1.511373 1.115789 -0.179818 16 6 0 0.413276 0.711793 -1.090805 17 6 0 0.399705 -0.688110 -1.125628 18 6 0 1.459918 -1.161232 -0.213447 19 8 0 2.042497 -0.040649 0.396464 20 1 0 0.143371 1.376896 -1.901459 21 1 0 0.102707 -1.313186 -1.954449 22 8 0 1.925283 2.208350 0.101578 23 8 0 1.827847 -2.275741 0.046601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969432 0.8575582 0.6596354 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0044695985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.017387 -0.001997 0.014014 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679019677 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002294633 0.005244150 -0.004193734 2 6 -0.001840848 -0.003932932 -0.001918796 3 6 0.004554044 0.002016342 0.002877518 4 6 0.003038059 -0.003724932 0.003237963 5 1 0.000873908 0.000163919 -0.000220011 6 1 -0.000682089 0.000062406 -0.000966824 7 1 -0.000205934 -0.000017277 0.000191647 8 1 -0.000204567 0.000111713 0.000045340 9 6 0.000454381 -0.000342322 0.000173224 10 1 -0.001116510 0.000099496 -0.000741291 11 1 0.000048039 -0.000142865 0.000164853 12 6 -0.000812702 0.000035075 0.000578449 13 1 -0.000095704 0.000346509 0.000125138 14 1 -0.000174635 0.000037194 -0.000036769 15 6 0.000095033 -0.000956101 -0.000072639 16 6 -0.000543253 0.002272263 -0.000069696 17 6 -0.001858201 -0.000733469 0.000368340 18 6 0.000135582 0.000137049 -0.000724329 19 8 0.000182393 0.000202601 0.000656369 20 1 0.000374776 -0.001396032 0.000870168 21 1 -0.000191301 0.000470494 -0.000538180 22 8 0.000178344 0.000392155 -0.000034412 23 8 0.000085818 -0.000345436 0.000227674 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244150 RMS 0.001525978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005867443 RMS 0.000697244 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03361 0.00089 0.00186 0.00371 0.00822 Eigenvalues --- 0.01074 0.01295 0.01350 0.01606 0.01674 Eigenvalues --- 0.01995 0.02401 0.02642 0.02979 0.03212 Eigenvalues --- 0.03423 0.03640 0.03811 0.03997 0.04097 Eigenvalues --- 0.04200 0.04510 0.04758 0.04886 0.04993 Eigenvalues --- 0.05843 0.06138 0.06593 0.06806 0.07276 Eigenvalues --- 0.08043 0.09102 0.10302 0.10566 0.11062 Eigenvalues --- 0.13883 0.14761 0.14906 0.17843 0.18968 Eigenvalues --- 0.20978 0.21369 0.22185 0.23362 0.26117 Eigenvalues --- 0.28089 0.29159 0.29680 0.30090 0.31723 Eigenvalues --- 0.33420 0.33896 0.34096 0.34321 0.34346 Eigenvalues --- 0.34751 0.35942 0.36103 0.36870 0.39215 Eigenvalues --- 0.54274 0.93330 0.944261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D71 D27 1 0.60186 0.51781 -0.12979 -0.12837 0.12710 D79 D90 D3 D7 D33 1 -0.12187 0.12175 -0.11997 0.11938 -0.11599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05939 -0.07641 -0.00084 -0.03361 2 R2 0.00262 -0.00815 0.00021 0.00089 3 R3 0.02223 -0.00316 0.00055 0.00186 4 R4 -0.47223 0.60186 0.00005 0.00371 5 R5 0.05649 -0.04949 0.00031 0.00822 6 R6 0.00270 0.00055 0.00020 0.01074 7 R7 0.02327 -0.02286 -0.00020 0.01295 8 R8 -0.45989 0.51781 0.00025 0.01350 9 R9 -0.03747 0.06171 -0.00012 0.01606 10 R10 -0.00053 0.00069 -0.00057 0.01674 11 R11 -0.00055 0.00165 -0.00054 0.01995 12 R12 0.00771 0.00541 0.00001 0.02401 13 R13 -0.00205 0.00079 -0.00024 0.02642 14 R14 -0.00014 0.00810 0.00022 0.02979 15 R15 0.03932 0.05468 0.00010 0.03212 16 R16 -0.00211 0.00206 0.00011 0.03423 17 R17 0.00094 -0.00285 -0.00041 0.03640 18 R18 0.01755 -0.00130 0.00054 0.03811 19 R19 -0.00119 -0.00720 0.00059 0.03997 20 R20 -0.00197 -0.00025 0.00032 0.04097 21 R21 0.07325 -0.08034 -0.00029 0.04200 22 R22 0.01090 -0.00791 0.00040 0.04510 23 R23 0.02232 -0.00874 -0.00078 0.04758 24 R24 0.00736 -0.00259 0.00012 0.04886 25 R25 -0.00252 0.00743 0.00050 0.04993 26 R26 -0.00215 -0.00010 0.00035 0.05843 27 A1 -0.02018 0.03000 0.00025 0.06138 28 A2 -0.02424 0.01990 -0.00035 0.06593 29 A3 0.02600 -0.05271 0.00021 0.06806 30 A4 -0.01945 0.02284 -0.00037 0.07276 31 A5 0.04654 -0.07283 0.00039 0.08043 32 A6 0.07667 -0.04405 0.00008 0.09102 33 A7 -0.02279 0.00266 -0.00008 0.10302 34 A8 -0.02678 0.02802 -0.00129 0.10566 35 A9 0.03027 -0.06193 -0.00051 0.11062 36 A10 -0.01380 0.01903 0.00014 0.13883 37 A11 0.04639 -0.00879 0.00113 0.14761 38 A12 0.05933 -0.03544 0.00036 0.14906 39 A13 -0.02027 0.02302 0.00086 0.17843 40 A14 0.01007 0.00030 -0.00041 0.18968 41 A15 0.02513 -0.01940 0.00230 0.20978 42 A16 -0.02187 0.02290 0.00014 0.21369 43 A17 0.01200 -0.00677 0.00038 0.22185 44 A18 0.02319 -0.01771 -0.00064 0.23362 45 A19 -0.00032 -0.00802 -0.00051 0.26117 46 A20 0.00278 -0.00384 -0.00784 0.28089 47 A21 -0.01283 0.01434 0.00160 0.29159 48 A22 0.00912 -0.00067 -0.00048 0.29680 49 A23 -0.00606 0.00313 -0.00087 0.30090 50 A24 0.00973 -0.00644 0.00010 0.31723 51 A25 -0.04940 0.06083 -0.00064 0.33420 52 A26 -0.02389 0.02730 0.00010 0.33896 53 A27 0.01250 -0.00892 -0.00038 0.34096 54 A28 -0.00110 -0.00382 -0.00029 0.34321 55 A29 0.00582 -0.01270 0.00028 0.34346 56 A30 0.00492 -0.00066 -0.00023 0.34751 57 A31 0.00435 -0.00417 -0.00001 0.35942 58 A32 0.00739 -0.00962 -0.00020 0.36103 59 A33 -0.00604 0.00482 0.00023 0.36870 60 A34 -0.00118 0.00550 -0.00021 0.39215 61 A35 0.03592 -0.04547 -0.00082 0.54274 62 A36 0.01233 0.01351 0.00000 0.93330 63 A37 0.09784 -0.07418 0.00062 0.94426 64 A38 -0.00938 0.01813 0.000001000.00000 65 A39 -0.01469 -0.01321 0.000001000.00000 66 A40 -0.05881 0.05250 0.000001000.00000 67 A41 0.01770 -0.04772 0.000001000.00000 68 A42 0.03574 -0.01688 0.000001000.00000 69 A43 0.10428 -0.05143 0.000001000.00000 70 A44 -0.01620 0.00807 0.000001000.00000 71 A45 -0.05795 0.04582 0.000001000.00000 72 A46 -0.00860 0.00669 0.000001000.00000 73 A47 0.00919 -0.00429 0.000001000.00000 74 A48 -0.00843 0.00793 0.000001000.00000 75 A49 -0.00074 -0.00347 0.000001000.00000 76 A50 0.01260 -0.00875 0.000001000.00000 77 A51 -0.09394 0.09318 0.000001000.00000 78 D1 -0.04269 0.06868 0.000001000.00000 79 D2 0.02276 0.05885 0.000001000.00000 80 D3 0.12279 -0.11997 0.000001000.00000 81 D4 0.18824 -0.12979 0.000001000.00000 82 D5 0.02270 -0.04121 0.000001000.00000 83 D6 0.08815 -0.05103 0.000001000.00000 84 D7 -0.13010 0.11938 0.000001000.00000 85 D8 -0.12873 0.11388 0.000001000.00000 86 D9 -0.11733 0.10221 0.000001000.00000 87 D10 0.03097 -0.06588 0.000001000.00000 88 D11 0.03235 -0.07138 0.000001000.00000 89 D12 0.04374 -0.08305 0.000001000.00000 90 D13 -0.05940 0.03587 0.000001000.00000 91 D14 -0.05802 0.03036 0.000001000.00000 92 D15 -0.04663 0.01869 0.000001000.00000 93 D16 0.02086 0.00095 0.000001000.00000 94 D17 0.02276 -0.01219 0.000001000.00000 95 D18 0.04050 -0.01836 0.000001000.00000 96 D19 0.01591 0.00400 0.000001000.00000 97 D20 0.01781 -0.00914 0.000001000.00000 98 D21 0.03555 -0.01530 0.000001000.00000 99 D22 0.02755 -0.00161 0.000001000.00000 100 D23 0.02945 -0.01475 0.000001000.00000 101 D24 0.04719 -0.02092 0.000001000.00000 102 D25 0.03484 0.00803 0.000001000.00000 103 D26 -0.03208 -0.00568 0.000001000.00000 104 D27 -0.11399 0.12710 0.000001000.00000 105 D28 -0.18091 0.11340 0.000001000.00000 106 D29 -0.03331 0.05582 0.000001000.00000 107 D30 -0.10023 0.04211 0.000001000.00000 108 D31 0.07698 -0.10698 0.000001000.00000 109 D32 0.08911 -0.11382 0.000001000.00000 110 D33 0.09550 -0.11599 0.000001000.00000 111 D34 -0.06734 0.00211 0.000001000.00000 112 D35 -0.05522 -0.00473 0.000001000.00000 113 D36 -0.04882 -0.00690 0.000001000.00000 114 D37 0.01380 -0.02113 0.000001000.00000 115 D38 0.02593 -0.02797 0.000001000.00000 116 D39 0.03232 -0.03014 0.000001000.00000 117 D40 -0.00035 -0.01409 0.000001000.00000 118 D41 0.00739 -0.00893 0.000001000.00000 119 D42 -0.00856 0.01932 0.000001000.00000 120 D43 0.00730 -0.00120 0.000001000.00000 121 D44 0.01504 0.00395 0.000001000.00000 122 D45 -0.00091 0.03220 0.000001000.00000 123 D46 -0.00726 -0.00932 0.000001000.00000 124 D47 0.00048 -0.00416 0.000001000.00000 125 D48 -0.01547 0.02408 0.000001000.00000 126 D49 0.00517 -0.01196 0.000001000.00000 127 D50 -0.05867 -0.00367 0.000001000.00000 128 D51 0.06959 0.00474 0.000001000.00000 129 D52 0.00576 0.01303 0.000001000.00000 130 D53 0.04705 -0.03970 0.000001000.00000 131 D54 0.03892 -0.03096 0.000001000.00000 132 D55 0.02508 -0.02451 0.000001000.00000 133 D56 0.02176 -0.00599 0.000001000.00000 134 D57 0.01717 -0.00343 0.000001000.00000 135 D58 0.00536 0.00991 0.000001000.00000 136 D59 0.03726 -0.00909 0.000001000.00000 137 D60 0.03267 -0.00653 0.000001000.00000 138 D61 0.02086 0.00681 0.000001000.00000 139 D62 0.02377 -0.00618 0.000001000.00000 140 D63 0.01918 -0.00362 0.000001000.00000 141 D64 0.00737 0.00971 0.000001000.00000 142 D65 0.08380 -0.07462 0.000001000.00000 143 D66 0.04828 0.01697 0.000001000.00000 144 D67 0.02354 0.01501 0.000001000.00000 145 D68 0.17876 -0.09751 0.000001000.00000 146 D69 0.04093 -0.01390 0.000001000.00000 147 D70 0.01619 -0.01585 0.000001000.00000 148 D71 0.17141 -0.12837 0.000001000.00000 149 D72 -0.02671 -0.02751 0.000001000.00000 150 D73 -0.02023 0.00017 0.000001000.00000 151 D74 -0.01054 0.00348 0.000001000.00000 152 D75 -0.05150 0.03903 0.000001000.00000 153 D76 0.11653 -0.08369 0.000001000.00000 154 D77 0.03102 -0.03471 0.000001000.00000 155 D78 -0.00994 0.00085 0.000001000.00000 156 D79 0.15809 -0.12187 0.000001000.00000 157 D80 -0.12151 0.06319 0.000001000.00000 158 D81 -0.16247 0.09874 0.000001000.00000 159 D82 0.00556 -0.02398 0.000001000.00000 160 D83 -0.03335 0.03822 0.000001000.00000 161 D84 0.13518 -0.08128 0.000001000.00000 162 D85 -0.03577 0.04010 0.000001000.00000 163 D86 -0.03429 0.05340 0.000001000.00000 164 D87 -0.00707 -0.01649 0.000001000.00000 165 D88 -0.00558 -0.00319 0.000001000.00000 166 D89 -0.17648 0.10845 0.000001000.00000 167 D90 -0.17499 0.12175 0.000001000.00000 168 D91 0.02096 0.02699 0.000001000.00000 169 D92 0.01973 0.01505 0.000001000.00000 RFO step: Lambda0=2.074974086D-05 Lambda=-5.67312255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03257126 RMS(Int)= 0.00040216 Iteration 2 RMS(Cart)= 0.00044551 RMS(Int)= 0.00018151 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64438 -0.00587 0.00000 -0.01665 -0.01668 2.62770 R2 2.05510 -0.00013 0.00000 -0.00012 -0.00012 2.05498 R3 2.85813 0.00007 0.00000 0.00307 0.00329 2.86142 R4 4.40264 -0.00134 0.00000 -0.05211 -0.05200 4.35065 R5 2.64909 -0.00534 0.00000 -0.01914 -0.01924 2.62985 R6 2.05478 0.00004 0.00000 0.00029 0.00029 2.05507 R7 2.86833 -0.00070 0.00000 -0.00554 -0.00519 2.86314 R8 4.22310 -0.00082 0.00000 0.08294 0.08273 4.30583 R9 2.64695 0.00001 0.00000 0.00473 0.00459 2.65154 R10 2.05525 -0.00005 0.00000 0.00019 0.00019 2.05544 R11 2.05535 0.00003 0.00000 0.00011 0.00011 2.05545 R12 2.06969 -0.00088 0.00000 -0.00350 -0.00317 2.06652 R13 2.07434 0.00002 0.00000 0.00034 0.00034 2.07469 R14 2.94687 -0.00121 0.00000 -0.00240 -0.00218 2.94468 R15 7.13962 -0.00025 0.00000 -0.06062 -0.06096 7.07866 R16 2.07556 0.00006 0.00000 -0.00058 -0.00058 2.07498 R17 2.06677 -0.00018 0.00000 -0.00037 -0.00037 2.06639 R18 2.80223 0.00013 0.00000 -0.00452 -0.00452 2.79771 R19 2.63990 0.00017 0.00000 0.00449 0.00451 2.64441 R20 2.27097 0.00042 0.00000 0.00067 0.00067 2.27164 R21 2.64638 -0.00075 0.00000 -0.00380 -0.00391 2.64247 R22 2.04612 -0.00136 0.00000 -0.00512 -0.00475 2.04137 R23 2.79013 0.00019 0.00000 0.00382 0.00381 2.79394 R24 2.04044 0.00015 0.00000 0.00056 0.00056 2.04101 R25 2.65040 0.00041 0.00000 -0.00293 -0.00291 2.64749 R26 2.27170 0.00041 0.00000 0.00012 0.00012 2.27182 A1 2.08163 0.00002 0.00000 0.00576 0.00561 2.08724 A2 2.08628 0.00017 0.00000 -0.00126 -0.00138 2.08490 A3 1.65202 -0.00005 0.00000 0.00208 0.00200 1.65402 A4 2.03242 -0.00025 0.00000 -0.00575 -0.00549 2.02693 A5 1.74571 -0.00058 0.00000 -0.02523 -0.02501 1.72070 A6 1.69708 0.00079 0.00000 0.02618 0.02607 1.72315 A7 2.09621 -0.00024 0.00000 -0.00753 -0.00768 2.08853 A8 2.07294 -0.00006 0.00000 0.00795 0.00791 2.08085 A9 1.66026 -0.00032 0.00000 -0.00443 -0.00450 1.65576 A10 2.01526 0.00018 0.00000 0.00945 0.00941 2.02467 A11 1.71476 -0.00024 0.00000 0.00147 0.00174 1.71649 A12 1.75604 0.00082 0.00000 -0.01874 -0.01884 1.73720 A13 2.06328 0.00064 0.00000 0.00581 0.00579 2.06908 A14 2.09707 -0.00022 0.00000 0.00064 0.00062 2.09769 A15 2.09244 -0.00037 0.00000 -0.00382 -0.00386 2.08857 A16 2.07682 -0.00007 0.00000 -0.00675 -0.00667 2.07014 A17 2.09130 0.00020 0.00000 0.00613 0.00608 2.09738 A18 2.08988 -0.00014 0.00000 -0.00119 -0.00126 2.08863 A19 1.93880 -0.00021 0.00000 -0.00453 -0.00434 1.93446 A20 1.85230 0.00032 0.00000 0.00438 0.00429 1.85659 A21 1.97528 -0.00045 0.00000 -0.00474 -0.00488 1.97039 A22 1.84069 -0.00012 0.00000 -0.00078 -0.00088 1.83981 A23 1.94235 0.00059 0.00000 0.00668 0.00660 1.94895 A24 1.90694 -0.00011 0.00000 -0.00079 -0.00058 1.90636 A25 1.28588 0.00002 0.00000 0.02330 0.02326 1.30914 A26 1.96793 -0.00053 0.00000 0.00059 0.00051 1.96844 A27 1.86074 0.00037 0.00000 -0.00175 -0.00175 1.85899 A28 1.93167 0.00013 0.00000 0.00155 0.00161 1.93328 A29 1.90791 -0.00002 0.00000 -0.00168 -0.00155 1.90636 A30 1.95093 0.00013 0.00000 -0.00092 -0.00100 1.94994 A31 1.83761 -0.00004 0.00000 0.00220 0.00219 1.83979 A32 1.88540 0.00005 0.00000 0.00049 0.00042 1.88582 A33 2.27390 -0.00008 0.00000 0.00190 0.00193 2.27583 A34 2.12358 0.00003 0.00000 -0.00229 -0.00227 2.12131 A35 1.71369 0.00011 0.00000 0.01584 0.01588 1.72957 A36 1.88471 -0.00038 0.00000 -0.01333 -0.01394 1.87078 A37 1.61397 0.00046 0.00000 -0.01810 -0.01775 1.59622 A38 1.87004 0.00018 0.00000 0.00153 0.00153 1.87157 A39 2.06825 0.00020 0.00000 0.01056 0.01039 2.07864 A40 2.20559 -0.00048 0.00000 -0.00101 -0.00106 2.20454 A41 1.85142 -0.00027 0.00000 0.01163 0.01108 1.86250 A42 1.76092 0.00010 0.00000 -0.02255 -0.02227 1.73864 A43 1.56632 0.00026 0.00000 0.01671 0.01699 1.58331 A44 1.87340 0.00006 0.00000 -0.00014 -0.00019 1.87321 A45 2.21486 -0.00029 0.00000 -0.00735 -0.00734 2.20752 A46 2.07858 0.00018 0.00000 0.00288 0.00291 2.08149 A47 1.88695 0.00003 0.00000 -0.00087 -0.00095 1.88600 A48 2.27905 0.00004 0.00000 -0.00153 -0.00150 2.27755 A49 2.11710 -0.00008 0.00000 0.00233 0.00236 2.11946 A50 1.90084 -0.00033 0.00000 -0.00152 -0.00153 1.89931 A51 0.65504 0.00011 0.00000 0.02965 0.02976 0.68480 D1 -2.97908 0.00031 0.00000 0.00957 0.00965 -2.96943 D2 -0.07724 0.00027 0.00000 0.00095 0.00095 -0.07629 D3 0.60338 0.00052 0.00000 0.01414 0.01416 0.61755 D4 -2.77796 0.00048 0.00000 0.00552 0.00546 -2.77250 D5 -1.15996 -0.00040 0.00000 -0.01736 -0.01716 -1.17713 D6 1.74187 -0.00044 0.00000 -0.02598 -0.02586 1.71601 D7 -0.56672 -0.00033 0.00000 -0.01643 -0.01656 -0.58328 D8 1.52703 -0.00042 0.00000 -0.01930 -0.01933 1.50771 D9 -2.76654 -0.00020 0.00000 -0.01690 -0.01691 -2.78345 D10 3.00366 -0.00019 0.00000 -0.01479 -0.01489 2.98876 D11 -1.18578 -0.00028 0.00000 -0.01766 -0.01766 -1.20343 D12 0.80384 -0.00006 0.00000 -0.01525 -0.01524 0.78860 D13 1.17078 0.00011 0.00000 0.00132 0.00108 1.17186 D14 -3.01865 0.00002 0.00000 -0.00155 -0.00169 -3.02034 D15 -1.02904 0.00025 0.00000 0.00085 0.00073 -1.02831 D16 0.95021 0.00013 0.00000 0.05045 0.05082 1.00103 D17 2.90142 0.00014 0.00000 0.04531 0.04541 2.94682 D18 -1.29394 0.00040 0.00000 0.04957 0.04956 -1.24438 D19 3.05911 0.00002 0.00000 0.05189 0.05223 3.11135 D20 -1.27287 0.00004 0.00000 0.04675 0.04682 -1.22605 D21 0.81496 0.00029 0.00000 0.05100 0.05097 0.86593 D22 -1.15448 -0.00017 0.00000 0.04689 0.04714 -1.10734 D23 0.79672 -0.00015 0.00000 0.04175 0.04173 0.83845 D24 2.88456 0.00010 0.00000 0.04600 0.04587 2.93043 D25 2.98664 -0.00011 0.00000 -0.01127 -0.01126 2.97537 D26 0.10764 -0.00025 0.00000 -0.02183 -0.02175 0.08588 D27 -0.63848 -0.00033 0.00000 0.01395 0.01392 -0.62456 D28 2.76570 -0.00047 0.00000 0.00339 0.00343 2.76913 D29 1.19556 0.00042 0.00000 -0.00861 -0.00889 1.18667 D30 -1.68344 0.00028 0.00000 -0.01917 -0.01938 -1.70282 D31 2.80940 0.00024 0.00000 -0.01590 -0.01594 2.79346 D32 -1.48166 0.00017 0.00000 -0.01662 -0.01675 -1.49840 D33 0.60962 -0.00002 0.00000 -0.01746 -0.01747 0.59215 D34 -0.79390 -0.00008 0.00000 0.00359 0.00373 -0.79017 D35 1.19822 -0.00016 0.00000 0.00287 0.00292 1.20115 D36 -2.99368 -0.00035 0.00000 0.00203 0.00220 -2.99148 D37 1.03052 0.00014 0.00000 -0.00184 -0.00162 1.02890 D38 3.02264 0.00007 0.00000 -0.00257 -0.00242 3.02022 D39 -1.16926 -0.00012 0.00000 -0.00341 -0.00314 -1.17241 D40 -3.01681 0.00027 0.00000 0.04487 0.04477 -2.97204 D41 -1.07791 0.00040 0.00000 0.04920 0.04878 -1.02913 D42 1.18490 -0.00004 0.00000 0.03547 0.03563 1.22053 D43 1.14656 0.00064 0.00000 0.05332 0.05335 1.19990 D44 3.08546 0.00077 0.00000 0.05765 0.05736 -3.14037 D45 -0.93492 0.00033 0.00000 0.04393 0.04421 -0.89071 D46 -0.91262 0.00030 0.00000 0.04791 0.04790 -0.86471 D47 1.02628 0.00043 0.00000 0.05224 0.05191 1.07820 D48 -2.99409 0.00000 0.00000 0.03851 0.03876 -2.95533 D49 0.01874 -0.00009 0.00000 -0.01493 -0.01490 0.00385 D50 -2.88329 -0.00009 0.00000 -0.00735 -0.00727 -2.89057 D51 2.89846 0.00007 0.00000 -0.00372 -0.00378 2.89469 D52 -0.00357 0.00006 0.00000 0.00387 0.00384 0.00027 D53 -0.47936 0.00019 0.00000 -0.00772 -0.00804 -0.48740 D54 -2.47874 -0.00002 0.00000 -0.01026 -0.01051 -2.48926 D55 1.73857 -0.00011 0.00000 -0.01235 -0.01278 1.72579 D56 -0.02162 0.00003 0.00000 0.01655 0.01659 -0.00503 D57 -2.08798 -0.00009 0.00000 0.01949 0.01950 -2.06848 D58 2.16780 -0.00010 0.00000 0.01837 0.01836 2.18617 D59 -2.21950 0.00020 0.00000 0.02098 0.02096 -2.19855 D60 1.99732 0.00008 0.00000 0.02392 0.02387 2.02119 D61 -0.03008 0.00006 0.00000 0.02280 0.02273 -0.00736 D62 2.03810 0.00008 0.00000 0.01855 0.01854 2.05664 D63 -0.02826 -0.00004 0.00000 0.02149 0.02145 -0.00681 D64 -2.05567 -0.00006 0.00000 0.02037 0.02031 -2.03535 D65 -1.70617 0.00008 0.00000 0.03092 0.03066 -1.67551 D66 1.85850 -0.00038 0.00000 0.00260 0.00211 1.86061 D67 -0.09223 -0.00006 0.00000 0.01043 0.01056 -0.08167 D68 -2.72579 0.00026 0.00000 -0.00713 -0.00714 -2.73292 D69 -1.25647 -0.00036 0.00000 -0.00139 -0.00182 -1.25829 D70 3.07598 -0.00004 0.00000 0.00644 0.00664 3.08261 D71 0.44242 0.00028 0.00000 -0.01111 -0.01106 0.43136 D72 0.12387 0.00009 0.00000 0.00216 0.00202 0.12589 D73 -3.04158 0.00007 0.00000 0.00580 0.00560 -3.03598 D74 0.06661 -0.00005 0.00000 -0.05166 -0.05142 0.01519 D75 -1.80470 -0.00007 0.00000 -0.03117 -0.03095 -1.83565 D76 1.84960 -0.00006 0.00000 -0.02311 -0.02302 1.82658 D77 1.89717 0.00000 0.00000 -0.03857 -0.03860 1.85857 D78 0.02586 -0.00003 0.00000 -0.01808 -0.01813 0.00773 D79 -2.60303 -0.00001 0.00000 -0.01003 -0.01020 -2.61322 D80 -1.80412 -0.00008 0.00000 -0.01476 -0.01484 -1.81896 D81 2.60775 -0.00010 0.00000 0.00573 0.00563 2.61338 D82 -0.02113 -0.00009 0.00000 0.01379 0.01356 -0.00757 D83 -1.23071 -0.00065 0.00000 0.00699 0.00657 -1.22414 D84 2.52631 -0.00052 0.00000 -0.01616 -0.01668 2.50963 D85 -1.88558 0.00033 0.00000 0.01645 0.01687 -1.86871 D86 1.24111 0.00016 0.00000 0.01046 0.01081 1.25192 D87 0.04871 0.00010 0.00000 0.01998 0.01994 0.06865 D88 -3.10778 -0.00007 0.00000 0.01398 0.01388 -3.09391 D89 2.72477 -0.00008 0.00000 0.00922 0.00922 2.73399 D90 -0.43173 -0.00025 0.00000 0.00322 0.00316 -0.42857 D91 -0.10808 -0.00011 0.00000 -0.01321 -0.01308 -0.12116 D92 3.04676 0.00004 0.00000 -0.00784 -0.00764 3.03912 Item Value Threshold Converged? Maximum Force 0.005867 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.130432 0.001800 NO RMS Displacement 0.032564 0.001200 NO Predicted change in Energy=-2.955906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340310 -1.477229 0.113330 2 6 0 -1.185042 1.251385 0.037289 3 6 0 -2.164506 0.618752 -0.722403 4 6 0 -2.241983 -0.781733 -0.684676 5 1 0 -1.277015 -2.559921 0.033867 6 1 0 -1.005368 2.315772 -0.094794 7 1 0 -2.692129 1.166363 -1.500100 8 1 0 -2.828840 -1.308866 -1.433554 9 6 0 -0.811458 0.677313 1.388742 10 1 0 0.171348 1.036968 1.705921 11 1 0 -1.523194 1.097909 2.111143 12 6 0 -0.896083 -0.878070 1.431084 13 1 0 -1.642190 -1.179389 2.178216 14 1 0 0.044754 -1.325695 1.763005 15 6 0 1.675834 0.886218 -0.326518 16 6 0 0.558269 0.465381 -1.201604 17 6 0 0.500417 -0.931043 -1.157031 18 6 0 1.572702 -1.387354 -0.247132 19 8 0 2.188071 -0.254599 0.301470 20 1 0 0.281752 1.090699 -2.037931 21 1 0 0.165439 -1.585463 -1.948259 22 8 0 2.123363 1.979904 -0.106034 23 8 0 1.920287 -2.497889 0.054820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734086 0.000000 3 C 2.402267 1.391657 0.000000 4 C 1.390519 2.402484 1.403133 0.000000 5 H 1.087448 3.812418 3.385786 2.146956 0.000000 6 H 3.813445 1.087496 2.148807 3.386992 4.884949 7 H 3.379223 2.154555 1.087693 2.159312 4.270924 8 H 2.153350 3.379400 2.159349 1.087699 2.475201 9 C 2.558987 1.515107 2.508207 2.911062 3.540073 10 H 3.338060 2.161042 3.395273 3.853154 4.222693 11 H 3.264359 2.106840 2.944462 3.444752 4.213716 12 C 1.514201 2.561394 2.913225 2.509416 2.219448 13 H 2.107983 3.271272 3.452494 2.951954 2.576326 14 H 2.159349 3.336441 3.852136 3.393553 2.502060 15 C 3.857004 2.906943 3.869946 4.273129 4.552480 16 C 3.017845 2.278549 2.768873 3.108684 3.747947 17 C 2.302263 3.005024 3.113291 2.786785 2.689005 18 C 2.936605 3.827400 4.268145 3.887164 3.094311 19 O 3.738943 3.703467 4.555874 4.568997 4.170485 20 H 3.721998 2.546339 2.817362 3.421483 4.477626 21 H 2.555219 3.716707 3.433647 2.835191 2.638004 22 O 4.898665 3.390696 4.540757 5.197856 5.673813 23 O 3.417114 4.868309 5.196447 4.562515 3.197973 6 7 8 9 10 6 H 0.000000 7 H 2.478142 0.000000 8 H 4.272626 2.479895 0.000000 9 C 2.218790 3.481595 3.997511 0.000000 10 H 2.502514 4.300560 4.935623 1.093555 0.000000 11 H 2.572449 3.796337 4.479080 1.097876 1.743385 12 C 3.541310 3.999666 3.482425 1.558259 2.209597 13 H 4.217614 4.487197 3.803917 2.181909 2.902452 14 H 4.220717 4.934443 4.298349 2.210252 2.366741 15 C 3.047322 4.531542 5.131862 3.028594 2.533183 16 C 2.663444 3.338496 3.830699 2.937849 2.988331 17 C 3.733302 3.835252 3.362018 3.284629 3.489678 18 C 4.514730 5.126420 4.559312 3.552907 3.414022 19 O 4.118481 5.392693 5.412132 3.323822 2.776293 20 H 2.633109 3.023070 3.974792 3.620510 3.745866 21 H 4.475015 3.992379 3.050759 4.148501 4.497801 22 O 3.146727 5.078802 6.091193 3.541789 2.825362 23 O 5.634996 6.092528 5.116956 4.395872 4.275528 11 12 13 14 15 11 H 0.000000 12 C 2.181797 0.000000 13 H 2.281391 1.098033 0.000000 14 H 2.907493 1.093487 1.743441 0.000000 15 C 4.027504 3.580033 4.642167 3.452403 0.000000 16 C 3.963189 3.294092 4.355511 3.501507 1.480483 17 C 4.346563 2.941319 3.971941 2.981608 2.318145 18 C 4.617636 3.028312 4.032504 2.525683 2.277294 19 O 4.344846 3.343165 4.364437 2.806624 1.399363 20 H 4.524677 4.159016 5.160500 4.510238 2.216802 21 H 5.150797 3.612090 4.523297 3.722300 3.319720 22 O 4.357886 4.432584 5.420177 4.329077 1.202100 23 O 5.386631 3.528436 4.351839 2.794559 3.414287 16 17 18 19 20 16 C 0.000000 17 C 1.398333 0.000000 18 C 2.317913 1.478490 0.000000 19 O 2.331063 2.330875 1.400991 0.000000 20 H 1.080244 2.216132 3.318774 3.304039 0.000000 21 H 2.217605 1.080054 2.216635 3.305074 2.680189 22 O 2.437944 3.494590 3.414902 2.272278 2.813262 23 O 3.494949 2.437134 1.202198 2.272640 4.465688 21 22 23 21 H 0.000000 22 O 4.465322 0.000000 23 O 2.815020 4.485280 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436632 -1.359769 0.084412 2 6 0 -1.385670 1.373673 0.114891 3 6 0 -2.321329 0.734102 -0.692698 4 6 0 -2.345241 -0.668726 -0.709586 5 1 0 -1.329449 -2.435421 -0.034029 6 1 0 -1.244354 2.448400 0.027495 7 1 0 -2.851021 1.290869 -1.462447 8 1 0 -2.893057 -1.188489 -1.492422 9 6 0 -1.022586 0.762550 1.452893 10 1 0 -0.062378 1.146709 1.808256 11 1 0 -1.767237 1.127739 2.172243 12 6 0 -1.047734 -0.795399 1.434615 13 1 0 -1.799276 -1.153325 2.150680 14 1 0 -0.098452 -1.219499 1.773313 15 6 0 1.495129 1.131463 -0.189481 16 6 0 0.416055 0.702591 -1.107903 17 6 0 0.411426 -0.695703 -1.117301 18 6 0 1.478497 -1.145753 -0.198200 19 8 0 2.036079 -0.012460 0.408039 20 1 0 0.135595 1.348725 -1.926915 21 1 0 0.121185 -1.331390 -1.940816 22 8 0 1.894430 2.232020 0.083242 23 8 0 1.861610 -2.253122 0.070568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961345 0.8572744 0.6603487 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1249693335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.013454 0.001488 -0.010667 Ang= 1.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679302460 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380656 -0.000297499 0.000235173 2 6 0.000142496 0.000098958 0.000248452 3 6 -0.000254795 0.000113929 -0.000167275 4 6 -0.000284259 0.000022306 -0.000151318 5 1 0.000129016 -0.000019166 -0.000005506 6 1 -0.000008548 -0.000020834 -0.000123718 7 1 0.000039964 0.000001148 -0.000032668 8 1 0.000037812 0.000026818 -0.000051976 9 6 0.000073301 0.000055102 -0.000005597 10 1 0.000006184 -0.000036080 -0.000007873 11 1 -0.000003230 -0.000006980 -0.000001546 12 6 -0.000052322 0.000069226 -0.000028544 13 1 -0.000007299 0.000004439 -0.000037878 14 1 -0.000013796 -0.000003306 0.000027820 15 6 -0.000132263 -0.000104239 0.000108641 16 6 0.000323449 -0.000132662 0.000047312 17 6 -0.000259451 0.000161954 -0.000083419 18 6 0.000006795 0.000011191 0.000087568 19 8 0.000084786 0.000011135 -0.000003374 20 1 -0.000094592 -0.000017868 0.000025451 21 1 -0.000091581 0.000070642 -0.000037795 22 8 -0.000019051 -0.000025899 -0.000017232 23 8 -0.000003271 0.000017684 -0.000024698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380656 RMS 0.000117892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385686 RMS 0.000052049 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 22 23 25 26 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03349 0.00082 0.00176 0.00476 0.00836 Eigenvalues --- 0.01067 0.01295 0.01353 0.01604 0.01662 Eigenvalues --- 0.01989 0.02401 0.02638 0.02967 0.03242 Eigenvalues --- 0.03417 0.03625 0.03806 0.03997 0.04103 Eigenvalues --- 0.04207 0.04504 0.04738 0.04876 0.04993 Eigenvalues --- 0.05840 0.06141 0.06594 0.06808 0.07276 Eigenvalues --- 0.08058 0.09100 0.10298 0.10602 0.11043 Eigenvalues --- 0.13883 0.14774 0.14907 0.17850 0.18958 Eigenvalues --- 0.21024 0.21362 0.22181 0.23377 0.26102 Eigenvalues --- 0.28444 0.29174 0.29675 0.30073 0.31718 Eigenvalues --- 0.33423 0.33896 0.34098 0.34322 0.34346 Eigenvalues --- 0.34751 0.35941 0.36104 0.36908 0.39279 Eigenvalues --- 0.54298 0.93329 0.944291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D71 D27 D4 1 0.59125 0.52640 -0.13735 0.12897 -0.12807 D7 D3 D8 D79 D28 1 0.12305 -0.11994 0.11859 -0.11484 0.11431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06238 -0.07476 -0.00009 -0.03349 2 R2 0.00263 -0.00801 0.00018 0.00082 3 R3 0.02252 -0.00441 0.00014 0.00176 4 R4 -0.45758 0.59125 0.00000 0.00476 5 R5 0.06197 -0.05110 -0.00003 0.00836 6 R6 0.00260 0.00052 -0.00001 0.01067 7 R7 0.02367 -0.02316 -0.00002 0.01295 8 R8 -0.47874 0.52640 0.00006 0.01353 9 R9 -0.03784 0.06195 0.00011 0.01604 10 R10 -0.00057 0.00072 0.00005 0.01662 11 R11 -0.00058 0.00165 -0.00005 0.01989 12 R12 0.00941 0.00420 0.00000 0.02401 13 R13 -0.00212 0.00080 0.00002 0.02638 14 R14 0.00064 0.00801 -0.00005 0.02967 15 R15 0.05523 0.05349 -0.00010 0.03242 16 R16 -0.00195 0.00196 0.00004 0.03417 17 R17 0.00102 -0.00293 -0.00003 0.03625 18 R18 0.01863 -0.00266 0.00004 0.03806 19 R19 -0.00206 -0.00704 -0.00005 0.03997 20 R20 -0.00211 -0.00027 0.00000 0.04103 21 R21 0.07310 -0.08134 0.00004 0.04207 22 R22 0.01226 -0.00934 0.00001 0.04504 23 R23 0.02093 -0.00715 -0.00005 0.04738 24 R24 0.00715 -0.00239 0.00002 0.04876 25 R25 -0.00171 0.00611 0.00003 0.04993 26 R26 -0.00216 -0.00015 -0.00007 0.05840 27 A1 -0.02055 0.02854 0.00008 0.06141 28 A2 -0.02468 0.02120 -0.00007 0.06594 29 A3 0.02469 -0.05064 -0.00006 0.06808 30 A4 -0.01830 0.02214 0.00003 0.07276 31 A5 0.05274 -0.07000 -0.00009 0.08058 32 A6 0.07006 -0.04567 -0.00001 0.09100 33 A7 -0.02010 0.00229 -0.00005 0.10298 34 A8 -0.02724 0.02720 -0.00006 0.10602 35 A9 0.03142 -0.06464 -0.00007 0.11043 36 A10 -0.01441 0.01955 -0.00002 0.13883 37 A11 0.04505 -0.01017 -0.00009 0.14774 38 A12 0.06266 -0.03506 -0.00010 0.14907 39 A13 -0.02081 0.02185 -0.00006 0.17850 40 A14 0.00937 0.00079 0.00000 0.18958 41 A15 0.02499 -0.01874 -0.00012 0.21024 42 A16 -0.02093 0.02399 0.00001 0.21362 43 A17 0.01094 -0.00714 -0.00009 0.22181 44 A18 0.02407 -0.01809 0.00001 0.23377 45 A19 0.00075 -0.00800 -0.00013 0.26102 46 A20 0.00216 -0.00467 0.00031 0.28444 47 A21 -0.01251 0.01565 -0.00023 0.29174 48 A22 0.00920 0.00059 0.00002 0.29675 49 A23 -0.00679 0.00107 0.00003 0.30073 50 A24 0.00950 -0.00605 0.00003 0.31718 51 A25 -0.05566 0.05878 0.00004 0.33423 52 A26 -0.02280 0.02611 0.00000 0.33896 53 A27 0.01223 -0.00740 0.00006 0.34098 54 A28 -0.00157 -0.00410 0.00003 0.34322 55 A29 0.00610 -0.01204 0.00003 0.34346 56 A30 0.00462 -0.00022 0.00001 0.34751 57 A31 0.00391 -0.00521 -0.00008 0.35941 58 A32 0.00735 -0.00966 -0.00004 0.36104 59 A33 -0.00653 0.00520 -0.00026 0.36908 60 A34 -0.00069 0.00508 0.00001 0.39279 61 A35 0.03182 -0.04718 0.00010 0.54298 62 A36 0.01593 0.01171 -0.00002 0.93329 63 A37 0.09978 -0.07972 -0.00006 0.94429 64 A38 -0.01019 0.01959 0.000001000.00000 65 A39 -0.01664 -0.01043 0.000001000.00000 66 A40 -0.05448 0.05177 0.000001000.00000 67 A41 0.01430 -0.04483 0.000001000.00000 68 A42 0.03888 -0.01574 0.000001000.00000 69 A43 0.10206 -0.05113 0.000001000.00000 70 A44 -0.01527 0.00663 0.000001000.00000 71 A45 -0.05813 0.04731 0.000001000.00000 72 A46 -0.00911 0.00519 0.000001000.00000 73 A47 0.00903 -0.00330 0.000001000.00000 74 A48 -0.00783 0.00694 0.000001000.00000 75 A49 -0.00114 -0.00346 0.000001000.00000 76 A50 0.01290 -0.00875 0.000001000.00000 77 A51 -0.10084 0.09812 0.000001000.00000 78 D1 -0.04545 0.06538 0.000001000.00000 79 D2 0.02143 0.05725 0.000001000.00000 80 D3 0.11801 -0.11994 0.000001000.00000 81 D4 0.18489 -0.12807 0.000001000.00000 82 D5 0.02668 -0.04083 0.000001000.00000 83 D6 0.09356 -0.04896 0.000001000.00000 84 D7 -0.12498 0.12305 0.000001000.00000 85 D8 -0.12275 0.11859 0.000001000.00000 86 D9 -0.11221 0.10637 0.000001000.00000 87 D10 0.03349 -0.05765 0.000001000.00000 88 D11 0.03571 -0.06211 0.000001000.00000 89 D12 0.04625 -0.07434 0.000001000.00000 90 D13 -0.06010 0.04140 0.000001000.00000 91 D14 -0.05787 0.03694 0.000001000.00000 92 D15 -0.04733 0.02471 0.000001000.00000 93 D16 0.00817 -0.00220 0.000001000.00000 94 D17 0.01101 -0.01459 0.000001000.00000 95 D18 0.02674 -0.02141 0.000001000.00000 96 D19 0.00251 0.00257 0.000001000.00000 97 D20 0.00535 -0.00982 0.000001000.00000 98 D21 0.02108 -0.01664 0.000001000.00000 99 D22 0.01471 -0.00383 0.000001000.00000 100 D23 0.01755 -0.01622 0.000001000.00000 101 D24 0.03328 -0.02304 0.000001000.00000 102 D25 0.03650 0.00522 0.000001000.00000 103 D26 -0.02723 -0.00943 0.000001000.00000 104 D27 -0.11665 0.12897 0.000001000.00000 105 D28 -0.18038 0.11431 0.000001000.00000 106 D29 -0.03086 0.05556 0.000001000.00000 107 D30 -0.09459 0.04091 0.000001000.00000 108 D31 0.08054 -0.10643 0.000001000.00000 109 D32 0.09292 -0.11223 0.000001000.00000 110 D33 0.09877 -0.11365 0.000001000.00000 111 D34 -0.06846 0.00838 0.000001000.00000 112 D35 -0.05608 0.00258 0.000001000.00000 113 D36 -0.05023 0.00115 0.000001000.00000 114 D37 0.01334 -0.01666 0.000001000.00000 115 D38 0.02572 -0.02246 0.000001000.00000 116 D39 0.03158 -0.02389 0.000001000.00000 117 D40 -0.01149 -0.01596 0.000001000.00000 118 D41 -0.00535 -0.00986 0.000001000.00000 119 D42 -0.01822 0.01625 0.000001000.00000 120 D43 -0.00625 -0.00204 0.000001000.00000 121 D44 -0.00011 0.00406 0.000001000.00000 122 D45 -0.01298 0.03017 0.000001000.00000 123 D46 -0.01944 -0.01074 0.000001000.00000 124 D47 -0.01330 -0.00464 0.000001000.00000 125 D48 -0.02617 0.02147 0.000001000.00000 126 D49 0.00795 -0.01369 0.000001000.00000 127 D50 -0.05672 -0.00716 0.000001000.00000 128 D51 0.06907 0.00374 0.000001000.00000 129 D52 0.00441 0.01027 0.000001000.00000 130 D53 0.04945 -0.04209 0.000001000.00000 131 D54 0.04154 -0.03311 0.000001000.00000 132 D55 0.02821 -0.02677 0.000001000.00000 133 D56 0.01737 -0.00988 0.000001000.00000 134 D57 0.01220 -0.00886 0.000001000.00000 135 D58 0.00095 0.00507 0.000001000.00000 136 D59 0.03175 -0.01240 0.000001000.00000 137 D60 0.02658 -0.01137 0.000001000.00000 138 D61 0.01533 0.00255 0.000001000.00000 139 D62 0.01862 -0.01003 0.000001000.00000 140 D63 0.01345 -0.00900 0.000001000.00000 141 D64 0.00220 0.00492 0.000001000.00000 142 D65 0.07324 -0.07829 0.000001000.00000 143 D66 0.04773 0.01758 0.000001000.00000 144 D67 0.02081 0.01777 0.000001000.00000 145 D68 0.17881 -0.10516 0.000001000.00000 146 D69 0.04124 -0.01461 0.000001000.00000 147 D70 0.01432 -0.01442 0.000001000.00000 148 D71 0.17232 -0.13735 0.000001000.00000 149 D72 -0.02700 -0.03236 0.000001000.00000 150 D73 -0.02131 -0.00357 0.000001000.00000 151 D74 -0.00011 0.00799 0.000001000.00000 152 D75 -0.04347 0.04141 0.000001000.00000 153 D76 0.11977 -0.07460 0.000001000.00000 154 D77 0.03800 -0.03225 0.000001000.00000 155 D78 -0.00536 0.00116 0.000001000.00000 156 D79 0.15788 -0.11484 0.000001000.00000 157 D80 -0.11951 0.07847 0.000001000.00000 158 D81 -0.16287 0.11189 0.000001000.00000 159 D82 0.00037 -0.00412 0.000001000.00000 160 D83 -0.03693 0.03882 0.000001000.00000 161 D84 0.13737 -0.09459 0.000001000.00000 162 D85 -0.03838 0.03328 0.000001000.00000 163 D86 -0.03547 0.04365 0.000001000.00000 164 D87 -0.01188 -0.01987 0.000001000.00000 165 D88 -0.00896 -0.00950 0.000001000.00000 166 D89 -0.17827 0.10104 0.000001000.00000 167 D90 -0.17536 0.11141 0.000001000.00000 168 D91 0.02370 0.03228 0.000001000.00000 169 D92 0.02122 0.02289 0.000001000.00000 RFO step: Lambda0=2.549022243D-07 Lambda=-5.18644591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02076477 RMS(Int)= 0.00018918 Iteration 2 RMS(Cart)= 0.00020789 RMS(Int)= 0.00009010 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62770 0.00039 0.00000 0.00961 0.00955 2.63725 R2 2.05498 0.00003 0.00000 0.00014 0.00014 2.05512 R3 2.86142 0.00001 0.00000 0.00157 0.00168 2.86310 R4 4.35065 -0.00016 0.00000 -0.06497 -0.06497 4.28568 R5 2.62985 0.00023 0.00000 0.00248 0.00248 2.63233 R6 2.05507 -0.00001 0.00000 -0.00016 -0.00016 2.05491 R7 2.86314 0.00004 0.00000 -0.00344 -0.00324 2.85990 R8 4.30583 -0.00001 0.00000 0.06967 0.06971 4.37555 R9 2.65154 0.00011 0.00000 0.00161 0.00154 2.65308 R10 2.05544 0.00000 0.00000 -0.00004 -0.00004 2.05540 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R12 2.06652 0.00000 0.00000 0.00008 0.00020 2.06672 R13 2.07469 0.00000 0.00000 0.00029 0.00029 2.07498 R14 2.94468 0.00005 0.00000 0.00068 0.00079 2.94547 R15 7.07866 -0.00002 0.00000 -0.05424 -0.05445 7.02421 R16 2.07498 -0.00002 0.00000 -0.00052 -0.00052 2.07446 R17 2.06639 0.00000 0.00000 0.00019 0.00019 2.06658 R18 2.79771 -0.00005 0.00000 -0.00590 -0.00590 2.79181 R19 2.64441 -0.00004 0.00000 0.00441 0.00442 2.64883 R20 2.27164 -0.00003 0.00000 0.00018 0.00018 2.27182 R21 2.64247 -0.00016 0.00000 -0.00129 -0.00132 2.64115 R22 2.04137 0.00002 0.00000 -0.00041 -0.00021 2.04115 R23 2.79394 0.00007 0.00000 0.00546 0.00545 2.79939 R24 2.04101 0.00001 0.00000 0.00040 0.00040 2.04141 R25 2.64749 -0.00003 0.00000 -0.00450 -0.00450 2.64298 R26 2.27182 -0.00002 0.00000 -0.00035 -0.00035 2.27147 A1 2.08724 0.00001 0.00000 0.00179 0.00173 2.08896 A2 2.08490 -0.00002 0.00000 -0.00800 -0.00811 2.07679 A3 1.65402 -0.00004 0.00000 0.00297 0.00300 1.65702 A4 2.02693 0.00003 0.00000 -0.00065 -0.00063 2.02630 A5 1.72070 -0.00001 0.00000 -0.00769 -0.00762 1.71308 A6 1.72315 0.00001 0.00000 0.02062 0.02061 1.74377 A7 2.08853 -0.00007 0.00000 -0.00040 -0.00053 2.08800 A8 2.08085 0.00005 0.00000 0.00671 0.00653 2.08738 A9 1.65576 0.00000 0.00000 -0.00666 -0.00665 1.64911 A10 2.02467 0.00004 0.00000 0.00440 0.00436 2.02903 A11 1.71649 0.00001 0.00000 0.00204 0.00211 1.71861 A12 1.73720 -0.00004 0.00000 -0.01961 -0.01958 1.71762 A13 2.06908 -0.00007 0.00000 0.00113 0.00122 2.07030 A14 2.09769 0.00003 0.00000 -0.00131 -0.00136 2.09633 A15 2.08857 0.00003 0.00000 -0.00015 -0.00019 2.08838 A16 2.07014 -0.00002 0.00000 -0.00154 -0.00154 2.06861 A17 2.09738 0.00003 0.00000 -0.00030 -0.00032 2.09706 A18 2.08863 -0.00002 0.00000 -0.00071 -0.00075 2.08788 A19 1.93446 0.00003 0.00000 -0.00123 -0.00109 1.93337 A20 1.85659 -0.00002 0.00000 0.00355 0.00355 1.86014 A21 1.97039 0.00002 0.00000 -0.00148 -0.00162 1.96877 A22 1.83981 0.00001 0.00000 -0.00047 -0.00053 1.83928 A23 1.94895 -0.00005 0.00000 0.00026 0.00023 1.94918 A24 1.90636 0.00003 0.00000 -0.00038 -0.00027 1.90609 A25 1.30914 -0.00002 0.00000 0.01692 0.01690 1.32604 A26 1.96844 0.00003 0.00000 0.00400 0.00395 1.97239 A27 1.85899 -0.00002 0.00000 -0.00436 -0.00437 1.85462 A28 1.93328 0.00000 0.00000 0.00172 0.00176 1.93505 A29 1.90636 0.00003 0.00000 -0.00059 -0.00051 1.90585 A30 1.94994 -0.00004 0.00000 -0.00200 -0.00205 1.94789 A31 1.83979 0.00000 0.00000 0.00084 0.00083 1.84062 A32 1.88582 0.00008 0.00000 0.00013 0.00010 1.88592 A33 2.27583 -0.00006 0.00000 0.00252 0.00254 2.27837 A34 2.12131 -0.00002 0.00000 -0.00260 -0.00259 2.11872 A35 1.72957 -0.00002 0.00000 0.00508 0.00517 1.73474 A36 1.87078 0.00002 0.00000 -0.01257 -0.01280 1.85798 A37 1.59622 -0.00003 0.00000 -0.01917 -0.01898 1.57723 A38 1.87157 0.00001 0.00000 0.00321 0.00309 1.87466 A39 2.07864 0.00004 0.00000 0.00798 0.00784 2.08648 A40 2.20454 -0.00002 0.00000 0.00443 0.00420 2.20874 A41 1.86250 0.00008 0.00000 0.01458 0.01433 1.87682 A42 1.73864 -0.00007 0.00000 -0.01156 -0.01144 1.72720 A43 1.58331 -0.00001 0.00000 0.01287 0.01299 1.59630 A44 1.87321 -0.00003 0.00000 -0.00263 -0.00264 1.87057 A45 2.20752 -0.00001 0.00000 -0.00477 -0.00489 2.20263 A46 2.08149 0.00003 0.00000 -0.00199 -0.00202 2.07947 A47 1.88600 0.00004 0.00000 0.00012 0.00007 1.88607 A48 2.27755 -0.00003 0.00000 -0.00286 -0.00283 2.27471 A49 2.11946 -0.00001 0.00000 0.00272 0.00274 2.12220 A50 1.89931 -0.00009 0.00000 -0.00002 -0.00006 1.89925 A51 0.68480 0.00000 0.00000 0.02144 0.02148 0.70628 D1 -2.96943 0.00005 0.00000 -0.00674 -0.00673 -2.97616 D2 -0.07629 0.00000 0.00000 -0.01832 -0.01833 -0.09462 D3 0.61755 0.00001 0.00000 0.01058 0.01057 0.62812 D4 -2.77250 -0.00005 0.00000 -0.00100 -0.00103 -2.77353 D5 -1.17713 0.00002 0.00000 -0.01357 -0.01348 -1.19060 D6 1.71601 -0.00003 0.00000 -0.02515 -0.02508 1.69094 D7 -0.58328 -0.00002 0.00000 -0.01997 -0.01999 -0.60328 D8 1.50771 0.00002 0.00000 -0.02122 -0.02120 1.48651 D9 -2.78345 0.00001 0.00000 -0.02178 -0.02175 -2.80520 D10 2.98876 -0.00006 0.00000 -0.00393 -0.00398 2.98479 D11 -1.20343 -0.00003 0.00000 -0.00518 -0.00518 -1.20861 D12 0.78860 -0.00003 0.00000 -0.00573 -0.00573 0.78286 D13 1.17186 -0.00007 0.00000 -0.00613 -0.00629 1.16556 D14 -3.02034 -0.00003 0.00000 -0.00738 -0.00750 -3.02784 D15 -1.02831 -0.00004 0.00000 -0.00794 -0.00805 -1.03636 D16 1.00103 0.00006 0.00000 0.02929 0.02951 1.03054 D17 2.94682 0.00003 0.00000 0.02632 0.02636 2.97319 D18 -1.24438 0.00005 0.00000 0.02560 0.02557 -1.21881 D19 3.11135 0.00006 0.00000 0.03036 0.03052 -3.14132 D20 -1.22605 0.00003 0.00000 0.02739 0.02738 -1.19867 D21 0.86593 0.00005 0.00000 0.02667 0.02658 0.89252 D22 -1.10734 0.00009 0.00000 0.03295 0.03311 -1.07423 D23 0.83845 0.00006 0.00000 0.02998 0.02997 0.86842 D24 2.93043 0.00009 0.00000 0.02927 0.02917 2.95961 D25 2.97537 -0.00005 0.00000 -0.01455 -0.01455 2.96083 D26 0.08588 -0.00001 0.00000 -0.01308 -0.01306 0.07282 D27 -0.62456 0.00000 0.00000 0.01253 0.01252 -0.61204 D28 2.76913 0.00004 0.00000 0.01400 0.01402 2.78315 D29 1.18667 -0.00004 0.00000 -0.01284 -0.01291 1.17376 D30 -1.70282 0.00000 0.00000 -0.01137 -0.01142 -1.71425 D31 2.79346 0.00000 0.00000 -0.02279 -0.02280 2.77066 D32 -1.49840 0.00000 0.00000 -0.02200 -0.02202 -1.52043 D33 0.59215 0.00003 0.00000 -0.02100 -0.02098 0.57117 D34 -0.79017 0.00001 0.00000 0.00206 0.00210 -0.78807 D35 1.20115 0.00002 0.00000 0.00285 0.00288 1.20403 D36 -2.99148 0.00005 0.00000 0.00385 0.00392 -2.98756 D37 1.02890 0.00001 0.00000 -0.00499 -0.00490 1.02400 D38 3.02022 0.00002 0.00000 -0.00420 -0.00412 3.01610 D39 -1.17241 0.00005 0.00000 -0.00319 -0.00307 -1.17548 D40 -2.97204 -0.00003 0.00000 0.02644 0.02634 -2.94570 D41 -1.02913 -0.00002 0.00000 0.02826 0.02795 -1.00118 D42 1.22053 -0.00006 0.00000 0.02150 0.02151 1.24204 D43 1.19990 0.00005 0.00000 0.02795 0.02797 1.22787 D44 -3.14037 0.00005 0.00000 0.02977 0.02958 -3.11080 D45 -0.89071 0.00002 0.00000 0.02301 0.02314 -0.86757 D46 -0.86471 0.00001 0.00000 0.02783 0.02782 -0.83689 D47 1.07820 0.00002 0.00000 0.02965 0.02943 1.10762 D48 -2.95533 -0.00002 0.00000 0.02290 0.02299 -2.93234 D49 0.00385 -0.00001 0.00000 -0.00960 -0.00959 -0.00574 D50 -2.89057 0.00004 0.00000 0.00186 0.00188 -2.88868 D51 2.89469 -0.00005 0.00000 -0.01124 -0.01125 2.88344 D52 0.00027 -0.00001 0.00000 0.00022 0.00023 0.00050 D53 -0.48740 -0.00002 0.00000 -0.00774 -0.00780 -0.49520 D54 -2.48926 0.00000 0.00000 -0.01106 -0.01115 -2.50040 D55 1.72579 -0.00001 0.00000 -0.01047 -0.01062 1.71517 D56 -0.00503 0.00002 0.00000 0.02486 0.02487 0.01985 D57 -2.06848 0.00001 0.00000 0.02822 0.02823 -2.04025 D58 2.18617 0.00001 0.00000 0.02873 0.02873 2.21489 D59 -2.19855 0.00002 0.00000 0.02748 0.02744 -2.17111 D60 2.02119 0.00000 0.00000 0.03084 0.03079 2.05198 D61 -0.00736 0.00001 0.00000 0.03135 0.03129 0.02393 D62 2.05664 0.00002 0.00000 0.02814 0.02812 2.08476 D63 -0.00681 0.00001 0.00000 0.03149 0.03148 0.02467 D64 -2.03535 0.00001 0.00000 0.03200 0.03198 -2.00338 D65 -1.67551 -0.00002 0.00000 0.00975 0.00967 -1.66584 D66 1.86061 0.00004 0.00000 0.00985 0.00966 1.87027 D67 -0.08167 0.00003 0.00000 0.02057 0.02063 -0.06104 D68 -2.73292 0.00000 0.00000 -0.00775 -0.00774 -2.74067 D69 -1.25829 0.00001 0.00000 0.00739 0.00721 -1.25108 D70 3.08261 0.00000 0.00000 0.01810 0.01818 3.10080 D71 0.43136 -0.00003 0.00000 -0.01022 -0.01019 0.42117 D72 0.12589 -0.00003 0.00000 -0.01095 -0.01099 0.11490 D73 -3.03598 0.00000 0.00000 -0.00867 -0.00874 -3.04471 D74 0.01519 -0.00006 0.00000 -0.03117 -0.03114 -0.01595 D75 -1.83565 -0.00001 0.00000 -0.02314 -0.02308 -1.85873 D76 1.82658 -0.00002 0.00000 -0.00413 -0.00417 1.82242 D77 1.85857 -0.00008 0.00000 -0.02929 -0.02934 1.82923 D78 0.00773 -0.00002 0.00000 -0.02126 -0.02127 -0.01355 D79 -2.61322 -0.00003 0.00000 -0.00225 -0.00236 -2.61558 D80 -1.81896 -0.00002 0.00000 0.00292 0.00290 -1.81606 D81 2.61338 0.00003 0.00000 0.01096 0.01096 2.62434 D82 -0.00757 0.00002 0.00000 0.02996 0.02988 0.02231 D83 -1.22414 0.00003 0.00000 0.01114 0.01107 -1.21308 D84 2.50963 -0.00002 0.00000 -0.02303 -0.02321 2.48642 D85 -1.86871 -0.00004 0.00000 0.00477 0.00495 -1.86376 D86 1.25192 -0.00002 0.00000 0.00356 0.00372 1.25564 D87 0.06865 0.00001 0.00000 0.01526 0.01521 0.08387 D88 -3.09391 0.00003 0.00000 0.01404 0.01398 -3.07993 D89 2.73399 0.00001 0.00000 -0.00308 -0.00311 2.73087 D90 -0.42857 0.00002 0.00000 -0.00430 -0.00435 -0.43292 D91 -0.12116 0.00001 0.00000 -0.00211 -0.00207 -0.12322 D92 3.03912 0.00000 0.00000 -0.00095 -0.00089 3.03824 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.089113 0.001800 NO RMS Displacement 0.020740 0.001200 NO Predicted change in Energy=-2.713734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309558 -1.471613 0.111531 2 6 0 -1.212825 1.263367 0.042292 3 6 0 -2.178012 0.611826 -0.722085 4 6 0 -2.231266 -0.790621 -0.684914 5 1 0 -1.229858 -2.553708 0.037892 6 1 0 -1.043125 2.328034 -0.099661 7 1 0 -2.710368 1.150078 -1.503051 8 1 0 -2.804221 -1.327101 -1.437912 9 6 0 -0.816989 0.695964 1.388296 10 1 0 0.167357 1.064624 1.690363 11 1 0 -1.520939 1.110153 2.122170 12 6 0 -0.887217 -0.860515 1.432015 13 1 0 -1.641734 -1.167266 2.168000 14 1 0 0.053467 -1.296438 1.779895 15 6 0 1.681491 0.865431 -0.311328 16 6 0 0.570936 0.465176 -1.199622 17 6 0 0.487054 -0.929428 -1.161852 18 6 0 1.561254 -1.408043 -0.261023 19 8 0 2.186208 -0.290096 0.300873 20 1 0 0.291720 1.104294 -2.024394 21 1 0 0.147600 -1.570122 -1.962640 22 8 0 2.134855 1.951975 -0.068100 23 8 0 1.898290 -2.526558 0.022109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.737566 0.000000 3 C 2.406210 1.392970 0.000000 4 C 1.395572 2.405186 1.403950 0.000000 5 H 1.087522 3.817116 3.390747 2.152613 0.000000 6 H 3.814827 1.087412 2.149593 3.388246 4.887248 7 H 3.382663 2.154891 1.087669 2.159907 4.276031 8 H 2.157701 3.381430 2.159626 1.087701 2.482172 9 C 2.563424 1.513393 2.512603 2.916902 3.543222 10 H 3.332640 2.158828 3.394951 3.851918 4.216065 11 H 3.279156 2.108150 2.961395 3.463702 4.225260 12 C 1.515087 2.558949 2.911028 2.508534 2.219885 13 H 2.105239 3.257388 3.435893 2.937436 2.574728 14 H 2.161472 3.342957 3.857574 3.398697 2.502444 15 C 3.819288 2.942868 3.889576 4.265178 4.504267 16 C 3.001089 2.315440 2.793969 3.113564 3.726655 17 C 2.267882 3.024550 3.109893 2.763331 2.650559 18 C 2.895583 3.863152 4.274875 3.865760 3.031865 19 O 3.694890 3.746136 4.572343 4.553721 4.106411 20 H 3.709659 2.561279 2.835156 3.427881 4.466454 21 H 2.536770 3.728159 3.421746 2.810553 2.620489 22 O 4.859754 3.419551 4.563389 5.192813 5.624386 23 O 3.378046 4.903364 5.198030 4.535040 3.128306 6 7 8 9 10 6 H 0.000000 7 H 2.477253 0.000000 8 H 4.272281 2.479812 0.000000 9 C 2.220091 3.485827 4.003665 0.000000 10 H 2.503129 4.299592 4.933227 1.093660 0.000000 11 H 2.578386 3.815568 4.501244 1.098030 1.743237 12 C 3.540788 3.997621 3.482683 1.558675 2.210210 13 H 4.209245 4.470870 3.792035 2.181690 2.912436 14 H 4.227534 4.939834 4.303673 2.209233 2.365503 15 C 3.099604 4.559567 5.118398 3.026523 2.517747 16 C 2.699138 3.365726 3.828932 2.945660 2.978964 17 C 3.752433 3.829395 3.326686 3.293278 3.494794 18 C 4.557093 5.131604 4.522055 3.578147 3.444552 19 O 4.176555 5.413381 5.385455 3.342752 2.800305 20 H 2.642715 3.047364 3.980012 3.611429 3.717050 21 H 4.481533 3.972240 3.007930 4.158648 4.504077 22 O 3.200307 5.116474 6.084668 3.523071 2.783996 23 O 5.677482 6.089621 5.067935 4.429882 4.321549 11 12 13 14 15 11 H 0.000000 12 C 2.182074 0.000000 13 H 2.281081 1.097755 0.000000 14 H 2.896133 1.093589 1.743851 0.000000 15 C 4.029561 3.551957 4.617657 3.420140 0.000000 16 C 3.978220 3.287731 4.347603 3.499797 1.477364 17 C 4.356229 2.936242 3.959321 2.996093 2.317669 18 C 4.639055 3.026744 4.027066 2.539926 2.277207 19 O 4.361279 3.324275 4.348417 2.783669 1.401702 20 H 4.525456 4.146942 5.145328 4.504764 2.218809 21 H 5.162709 3.619126 4.519535 3.753709 3.318369 22 O 4.344050 4.392421 5.384462 4.277786 1.202197 23 O 5.415445 3.538727 4.357097 2.829554 3.415226 16 17 18 19 20 16 C 0.000000 17 C 1.397634 0.000000 18 C 2.317465 1.481374 0.000000 19 O 2.330455 2.331402 1.398607 0.000000 20 H 1.080131 2.217692 3.321601 3.307608 0.000000 21 H 2.214463 1.080268 2.218149 3.304222 2.679009 22 O 2.436546 3.494857 3.414083 2.272809 2.818296 23 O 3.493560 2.438068 1.202012 2.272085 4.466803 21 22 23 21 H 0.000000 22 O 4.465830 0.000000 23 O 2.814057 4.485684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372668 -1.376865 0.115066 2 6 0 -1.446082 1.359585 0.088178 3 6 0 -2.350602 0.661519 -0.708635 4 6 0 -2.316638 -0.741936 -0.693270 5 1 0 -1.223580 -2.450558 0.027546 6 1 0 -1.340256 2.434909 -0.034068 7 1 0 -2.897496 1.178033 -1.494222 8 1 0 -2.837282 -1.300905 -1.467593 9 6 0 -1.046617 0.796371 1.434869 10 1 0 -0.094567 1.220781 1.765879 11 1 0 -1.791912 1.153990 2.157582 12 6 0 -1.020081 -0.761960 1.454119 13 1 0 -1.770663 -1.126971 2.167183 14 1 0 -0.062191 -1.143924 1.818107 15 6 0 1.474885 1.148641 -0.201521 16 6 0 0.412422 0.694271 -1.122022 17 6 0 0.415321 -0.703276 -1.106681 18 6 0 1.496340 -1.128421 -0.187377 19 8 0 2.036811 0.017128 0.405675 20 1 0 0.112787 1.327932 -1.943835 21 1 0 0.135295 -1.350915 -1.924684 22 8 0 1.853475 2.257284 0.068403 23 8 0 1.896236 -2.228156 0.087391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952413 0.8579725 0.6607852 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0983162120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.009132 -0.000172 -0.009721 Ang= 1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679271548 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877674 0.001880959 -0.001518790 2 6 -0.001045331 -0.001143136 -0.001344112 3 6 0.001624248 0.000261536 0.001201462 4 6 0.001801824 -0.000790554 0.001203745 5 1 -0.000120050 0.000092544 -0.000061453 6 1 -0.000010919 0.000006747 0.000077683 7 1 -0.000120876 -0.000005613 0.000089845 8 1 -0.000122368 -0.000036675 0.000144583 9 6 -0.000099677 -0.000163318 0.000025625 10 1 -0.000175977 0.000091245 -0.000024777 11 1 -0.000042685 -0.000026346 0.000004070 12 6 -0.000006282 -0.000220480 0.000123754 13 1 0.000040176 0.000013656 0.000144829 14 1 0.000015290 0.000020436 -0.000053050 15 6 0.000191867 0.000081793 -0.000329749 16 6 -0.000683761 0.000240428 0.000083839 17 6 0.000338479 -0.000203175 0.000083623 18 6 -0.000024942 0.000082617 -0.000182713 19 8 -0.000140232 -0.000047870 0.000096341 20 1 0.000200739 -0.000074608 0.000090951 21 1 0.000136603 -0.000075389 0.000023893 22 8 0.000092596 0.000101368 0.000048609 23 8 0.000028951 -0.000086165 0.000071792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880959 RMS 0.000593969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498275 RMS 0.000267709 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03213 0.00042 0.00193 0.00429 0.00853 Eigenvalues --- 0.01063 0.01277 0.01339 0.01618 0.01693 Eigenvalues --- 0.02008 0.02381 0.02632 0.02970 0.03257 Eigenvalues --- 0.03421 0.03618 0.03803 0.04000 0.04102 Eigenvalues --- 0.04221 0.04495 0.04733 0.04872 0.04998 Eigenvalues --- 0.05820 0.06170 0.06599 0.06809 0.07276 Eigenvalues --- 0.08086 0.09101 0.10272 0.10637 0.11024 Eigenvalues --- 0.13881 0.14812 0.14951 0.17867 0.18961 Eigenvalues --- 0.21142 0.21364 0.22190 0.23387 0.26104 Eigenvalues --- 0.28914 0.29651 0.29934 0.30172 0.31714 Eigenvalues --- 0.33435 0.33896 0.34109 0.34325 0.34347 Eigenvalues --- 0.34754 0.35941 0.36107 0.36928 0.39352 Eigenvalues --- 0.54399 0.93330 0.944321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D27 D71 1 0.59177 0.52548 -0.13427 0.13022 -0.12740 D3 D7 D79 D8 D90 1 -0.12325 0.12288 -0.12003 0.11976 0.11893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05910 -0.06401 0.00011 -0.03213 2 R2 0.00257 -0.00789 0.00005 0.00042 3 R3 0.02280 -0.00552 -0.00026 0.00193 4 R4 -0.44025 0.59177 0.00006 0.00429 5 R5 0.06163 -0.04473 0.00007 0.00853 6 R6 0.00262 0.00052 -0.00007 0.01063 7 R7 0.02329 -0.02460 -0.00008 0.01277 8 R8 -0.49402 0.52548 -0.00007 0.01339 9 R9 -0.03774 0.06325 -0.00020 0.01618 10 R10 -0.00055 0.00063 -0.00010 0.01693 11 R11 -0.00057 0.00177 0.00007 0.02008 12 R12 0.00987 0.00378 -0.00005 0.02381 13 R13 -0.00218 0.00069 -0.00005 0.02632 14 R14 0.00030 0.00838 -0.00010 0.02970 15 R15 0.06962 0.05419 0.00023 0.03257 16 R16 -0.00180 0.00188 -0.00010 0.03421 17 R17 0.00096 -0.00268 -0.00005 0.03618 18 R18 0.01985 -0.00175 -0.00004 0.03803 19 R19 -0.00309 -0.00764 0.00013 0.04000 20 R20 -0.00214 -0.00033 0.00001 0.04102 21 R21 0.07290 -0.08138 -0.00015 0.04221 22 R22 0.01212 -0.00918 0.00004 0.04495 23 R23 0.01943 -0.00702 -0.00003 0.04733 24 R24 0.00700 -0.00253 -0.00001 0.04872 25 R25 -0.00049 0.00677 -0.00004 0.04998 26 R26 -0.00206 -0.00035 0.00009 0.05820 27 A1 -0.02115 0.03059 0.00016 0.06170 28 A2 -0.02317 0.01865 0.00016 0.06599 29 A3 0.02359 -0.05560 0.00012 0.06809 30 A4 -0.01964 0.02619 -0.00006 0.07276 31 A5 0.05459 -0.06760 0.00022 0.08086 32 A6 0.06472 -0.04461 0.00011 0.09101 33 A7 -0.01910 -0.00139 0.00013 0.10272 34 A8 -0.02711 0.02601 0.00038 0.10637 35 A9 0.03313 -0.06692 0.00000 0.11024 36 A10 -0.01368 0.02098 0.00015 0.13881 37 A11 0.04381 -0.00706 -0.00030 0.14812 38 A12 0.06619 -0.03429 0.00048 0.14951 39 A13 -0.02060 0.02144 0.00041 0.17867 40 A14 0.00965 0.00010 0.00010 0.18961 41 A15 0.02457 -0.01821 0.00076 0.21142 42 A16 -0.02117 0.02511 0.00003 0.21364 43 A17 0.01152 -0.00837 0.00023 0.22190 44 A18 0.02484 -0.01867 -0.00006 0.23387 45 A19 0.00080 -0.00663 0.00005 0.26104 46 A20 0.00156 -0.00393 -0.00089 0.28914 47 A21 -0.01293 0.01717 0.00064 0.29651 48 A22 0.00924 0.00050 -0.00191 0.29934 49 A23 -0.00593 -0.00322 -0.00212 0.30172 50 A24 0.00947 -0.00514 -0.00012 0.31714 51 A25 -0.06016 0.06071 -0.00033 0.33435 52 A26 -0.02321 0.02931 0.00006 0.33896 53 A27 0.01307 -0.00864 -0.00032 0.34109 54 A28 -0.00209 -0.00493 -0.00018 0.34325 55 A29 0.00618 -0.01171 0.00000 0.34347 56 A30 0.00489 -0.00189 -0.00015 0.34754 57 A31 0.00374 -0.00524 0.00012 0.35941 58 A32 0.00701 -0.00888 -0.00003 0.36107 59 A33 -0.00697 0.00412 0.00051 0.36928 60 A34 0.00006 0.00531 0.00004 0.39352 61 A35 0.03012 -0.04681 -0.00065 0.54399 62 A36 0.01952 0.01191 0.00005 0.93330 63 A37 0.10194 -0.07327 0.00020 0.94432 64 A38 -0.01081 0.01870 0.000001000.00000 65 A39 -0.01661 -0.01072 0.000001000.00000 66 A40 -0.05168 0.04604 0.000001000.00000 67 A41 0.01047 -0.04249 0.000001000.00000 68 A42 0.04008 -0.01613 0.000001000.00000 69 A43 0.10043 -0.05733 0.000001000.00000 70 A44 -0.01456 0.00724 0.000001000.00000 71 A45 -0.05913 0.04948 0.000001000.00000 72 A46 -0.00914 0.00693 0.000001000.00000 73 A47 0.00895 -0.00329 0.000001000.00000 74 A48 -0.00708 0.00695 0.000001000.00000 75 A49 -0.00181 -0.00341 0.000001000.00000 76 A50 0.01284 -0.00914 0.000001000.00000 77 A51 -0.10567 0.09345 0.000001000.00000 78 D1 -0.04363 0.06360 0.000001000.00000 79 D2 0.02530 0.05258 0.000001000.00000 80 D3 0.11413 -0.12325 0.000001000.00000 81 D4 0.18306 -0.13427 0.000001000.00000 82 D5 0.02998 -0.04252 0.000001000.00000 83 D6 0.09891 -0.05354 0.000001000.00000 84 D7 -0.11914 0.12288 0.000001000.00000 85 D8 -0.11639 0.11976 0.000001000.00000 86 D9 -0.10585 0.10644 0.000001000.00000 87 D10 0.03343 -0.05865 0.000001000.00000 88 D11 0.03618 -0.06177 0.000001000.00000 89 D12 0.04672 -0.07509 0.000001000.00000 90 D13 -0.05918 0.03593 0.000001000.00000 91 D14 -0.05643 0.03281 0.000001000.00000 92 D15 -0.04589 0.01949 0.000001000.00000 93 D16 0.00104 -0.00056 0.000001000.00000 94 D17 0.00431 -0.01157 0.000001000.00000 95 D18 0.01951 -0.01770 0.000001000.00000 96 D19 -0.00533 0.00607 0.000001000.00000 97 D20 -0.00206 -0.00494 0.000001000.00000 98 D21 0.01314 -0.01107 0.000001000.00000 99 D22 0.00585 0.00334 0.000001000.00000 100 D23 0.00912 -0.00767 0.000001000.00000 101 D24 0.02432 -0.01380 0.000001000.00000 102 D25 0.03960 0.00676 0.000001000.00000 103 D26 -0.02407 -0.00532 0.000001000.00000 104 D27 -0.11915 0.13022 0.000001000.00000 105 D28 -0.18282 0.11815 0.000001000.00000 106 D29 -0.02755 0.05542 0.000001000.00000 107 D30 -0.09122 0.04335 0.000001000.00000 108 D31 0.08595 -0.11337 0.000001000.00000 109 D32 0.09810 -0.11822 0.000001000.00000 110 D33 0.10323 -0.11710 0.000001000.00000 111 D34 -0.06876 0.00060 0.000001000.00000 112 D35 -0.05661 -0.00426 0.000001000.00000 113 D36 -0.05147 -0.00314 0.000001000.00000 114 D37 0.01383 -0.02044 0.000001000.00000 115 D38 0.02598 -0.02529 0.000001000.00000 116 D39 0.03112 -0.02417 0.000001000.00000 117 D40 -0.01766 -0.01460 0.000001000.00000 118 D41 -0.01213 -0.00874 0.000001000.00000 119 D42 -0.02370 0.01543 0.000001000.00000 120 D43 -0.01325 0.00285 0.000001000.00000 121 D44 -0.00772 0.00872 0.000001000.00000 122 D45 -0.01930 0.03288 0.000001000.00000 123 D46 -0.02635 -0.00871 0.000001000.00000 124 D47 -0.02082 -0.00285 0.000001000.00000 125 D48 -0.03239 0.02132 0.000001000.00000 126 D49 0.00944 -0.01106 0.000001000.00000 127 D50 -0.05714 -0.00163 0.000001000.00000 128 D51 0.07063 0.00364 0.000001000.00000 129 D52 0.00406 0.01307 0.000001000.00000 130 D53 0.05160 -0.04180 0.000001000.00000 131 D54 0.04434 -0.03429 0.000001000.00000 132 D55 0.03056 -0.02673 0.000001000.00000 133 D56 0.01134 -0.00624 0.000001000.00000 134 D57 0.00527 -0.00581 0.000001000.00000 135 D58 -0.00594 0.00888 0.000001000.00000 136 D59 0.02521 -0.00830 0.000001000.00000 137 D60 0.01915 -0.00788 0.000001000.00000 138 D61 0.00793 0.00681 0.000001000.00000 139 D62 0.01154 -0.00389 0.000001000.00000 140 D63 0.00548 -0.00346 0.000001000.00000 141 D64 -0.00574 0.01123 0.000001000.00000 142 D65 0.06807 -0.07759 0.000001000.00000 143 D66 0.04553 0.02022 0.000001000.00000 144 D67 0.01550 0.02035 0.000001000.00000 145 D68 0.17886 -0.09544 0.000001000.00000 146 D69 0.03961 -0.01174 0.000001000.00000 147 D70 0.00957 -0.01162 0.000001000.00000 148 D71 0.17293 -0.12740 0.000001000.00000 149 D72 -0.02418 -0.03468 0.000001000.00000 150 D73 -0.01901 -0.00622 0.000001000.00000 151 D74 0.00597 0.00716 0.000001000.00000 152 D75 -0.03739 0.03970 0.000001000.00000 153 D76 0.11888 -0.07986 0.000001000.00000 154 D77 0.04342 -0.03300 0.000001000.00000 155 D78 0.00006 -0.00047 0.000001000.00000 156 D79 0.15633 -0.12003 0.000001000.00000 157 D80 -0.12148 0.07300 0.000001000.00000 158 D81 -0.16485 0.10553 0.000001000.00000 159 D82 -0.00857 -0.01403 0.000001000.00000 160 D83 -0.04091 0.03797 0.000001000.00000 161 D84 0.14204 -0.08950 0.000001000.00000 162 D85 -0.03845 0.03049 0.000001000.00000 163 D86 -0.03531 0.04424 0.000001000.00000 164 D87 -0.01550 -0.01994 0.000001000.00000 165 D88 -0.01235 -0.00619 0.000001000.00000 166 D89 -0.17683 0.10518 0.000001000.00000 167 D90 -0.17368 0.11893 0.000001000.00000 168 D91 0.02378 0.03410 0.000001000.00000 169 D92 0.02106 0.02164 0.000001000.00000 RFO step: Lambda0=3.653207139D-07 Lambda=-9.10006931D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01109982 RMS(Int)= 0.00009835 Iteration 2 RMS(Cart)= 0.00011216 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 -0.00250 0.00000 -0.01202 -0.01202 2.62523 R2 2.05512 -0.00010 0.00000 -0.00002 -0.00002 2.05510 R3 2.86310 -0.00005 0.00000 -0.00005 -0.00005 2.86305 R4 4.28568 0.00012 0.00000 0.02792 0.02791 4.31359 R5 2.63233 -0.00196 0.00000 -0.00851 -0.00849 2.62384 R6 2.05491 -0.00001 0.00000 0.00000 0.00000 2.05491 R7 2.85990 -0.00018 0.00000 0.00218 0.00219 2.86209 R8 4.37555 -0.00021 0.00000 -0.02785 -0.02785 4.34770 R9 2.65308 -0.00032 0.00000 -0.00041 -0.00039 2.65269 R10 2.05540 -0.00001 0.00000 0.00011 0.00011 2.05551 R11 2.05546 -0.00002 0.00000 -0.00003 -0.00003 2.05543 R12 2.06672 -0.00010 0.00000 0.00012 0.00016 2.06687 R13 2.07498 0.00002 0.00000 -0.00007 -0.00007 2.07491 R14 2.94547 -0.00036 0.00000 -0.00048 -0.00051 2.94496 R15 7.02421 0.00004 0.00000 0.02330 0.02327 7.04747 R16 2.07446 0.00007 0.00000 0.00024 0.00024 2.07470 R17 2.06658 -0.00001 0.00000 -0.00012 -0.00012 2.06646 R18 2.79181 0.00003 0.00000 0.00280 0.00280 2.79462 R19 2.64883 0.00012 0.00000 -0.00159 -0.00160 2.64723 R20 2.27182 0.00014 0.00000 0.00005 0.00005 2.27187 R21 2.64115 -0.00010 0.00000 -0.00050 -0.00049 2.64066 R22 2.04115 -0.00021 0.00000 0.00002 0.00004 2.04119 R23 2.79939 -0.00012 0.00000 -0.00299 -0.00298 2.79641 R24 2.04141 -0.00001 0.00000 -0.00017 -0.00017 2.04124 R25 2.64298 0.00006 0.00000 0.00204 0.00203 2.64502 R26 2.27147 0.00010 0.00000 0.00017 0.00017 2.27164 A1 2.08896 -0.00001 0.00000 -0.00129 -0.00128 2.08768 A2 2.07679 0.00011 0.00000 0.00706 0.00700 2.08379 A3 1.65702 0.00003 0.00000 -0.00219 -0.00215 1.65487 A4 2.02630 -0.00014 0.00000 -0.00185 -0.00183 2.02447 A5 1.71308 -0.00010 0.00000 0.00440 0.00440 1.71747 A6 1.74377 0.00015 0.00000 -0.01096 -0.01097 1.73279 A7 2.08800 0.00016 0.00000 0.00246 0.00245 2.09045 A8 2.08738 -0.00013 0.00000 -0.00489 -0.00499 2.08240 A9 1.64911 -0.00006 0.00000 0.00525 0.00529 1.65440 A10 2.02903 -0.00008 0.00000 -0.00257 -0.00256 2.02647 A11 1.71861 -0.00009 0.00000 -0.00218 -0.00217 1.71644 A12 1.71762 0.00024 0.00000 0.00887 0.00887 1.72649 A13 2.07030 0.00025 0.00000 -0.00006 -0.00007 2.07023 A14 2.09633 -0.00009 0.00000 0.00169 0.00170 2.09803 A15 2.08838 -0.00014 0.00000 -0.00086 -0.00085 2.08753 A16 2.06861 0.00015 0.00000 0.00137 0.00133 2.06993 A17 2.09706 -0.00008 0.00000 0.00023 0.00024 2.09730 A18 2.08788 -0.00004 0.00000 0.00002 0.00004 2.08792 A19 1.93337 -0.00008 0.00000 -0.00028 -0.00019 1.93318 A20 1.86014 0.00011 0.00000 -0.00191 -0.00187 1.85827 A21 1.96877 -0.00014 0.00000 -0.00010 -0.00027 1.96851 A22 1.83928 -0.00003 0.00000 0.00133 0.00129 1.84058 A23 1.94918 0.00021 0.00000 0.00063 0.00067 1.94985 A24 1.90609 -0.00008 0.00000 0.00031 0.00036 1.90645 A25 1.32604 0.00003 0.00000 -0.01018 -0.01018 1.31586 A26 1.97239 -0.00026 0.00000 -0.00240 -0.00258 1.96981 A27 1.85462 0.00013 0.00000 0.00339 0.00346 1.85808 A28 1.93505 0.00008 0.00000 -0.00055 -0.00050 1.93455 A29 1.90585 -0.00004 0.00000 0.00102 0.00107 1.90692 A30 1.94789 0.00015 0.00000 0.00080 0.00085 1.94874 A31 1.84062 -0.00005 0.00000 -0.00207 -0.00210 1.83853 A32 1.88592 -0.00016 0.00000 -0.00036 -0.00035 1.88557 A33 2.27837 0.00014 0.00000 -0.00078 -0.00079 2.27758 A34 2.11872 0.00002 0.00000 0.00111 0.00110 2.11982 A35 1.73474 0.00010 0.00000 0.00249 0.00246 1.73720 A36 1.85798 -0.00011 0.00000 0.00746 0.00745 1.86543 A37 1.57723 0.00010 0.00000 0.00338 0.00342 1.58066 A38 1.87466 0.00007 0.00000 -0.00133 -0.00135 1.87330 A39 2.08648 -0.00008 0.00000 -0.00410 -0.00415 2.08233 A40 2.20874 -0.00004 0.00000 -0.00144 -0.00148 2.20726 A41 1.87682 -0.00022 0.00000 -0.00910 -0.00913 1.86769 A42 1.72720 0.00015 0.00000 0.00011 0.00011 1.72731 A43 1.59630 0.00007 0.00000 -0.00034 -0.00031 1.59598 A44 1.87057 0.00009 0.00000 0.00181 0.00181 1.87238 A45 2.20263 -0.00005 0.00000 0.00267 0.00265 2.20528 A46 2.07947 -0.00003 0.00000 0.00054 0.00052 2.07999 A47 1.88607 -0.00009 0.00000 -0.00056 -0.00056 1.88551 A48 2.27471 0.00008 0.00000 0.00163 0.00163 2.27634 A49 2.12220 0.00001 0.00000 -0.00106 -0.00106 2.12114 A50 1.89925 0.00009 0.00000 0.00019 0.00018 1.89943 A51 0.70628 0.00005 0.00000 0.00363 0.00362 0.70990 D1 -2.97616 -0.00004 0.00000 0.00224 0.00222 -2.97394 D2 -0.09462 0.00008 0.00000 0.00925 0.00924 -0.08538 D3 0.62812 0.00009 0.00000 -0.00666 -0.00672 0.62140 D4 -2.77353 0.00021 0.00000 0.00034 0.00030 -2.77322 D5 -1.19060 -0.00014 0.00000 0.00579 0.00580 -1.18480 D6 1.69094 -0.00001 0.00000 0.01280 0.01282 1.70376 D7 -0.60328 0.00003 0.00000 0.02734 0.02735 -0.57593 D8 1.48651 -0.00008 0.00000 0.02943 0.02944 1.51595 D9 -2.80520 -0.00002 0.00000 0.02859 0.02863 -2.77657 D10 2.98479 0.00012 0.00000 0.01871 0.01870 3.00348 D11 -1.20861 0.00001 0.00000 0.02080 0.02079 -1.18783 D12 0.78286 0.00007 0.00000 0.01996 0.01997 0.80283 D13 1.16556 0.00019 0.00000 0.02022 0.02018 1.18574 D14 -3.02784 0.00008 0.00000 0.02231 0.02227 -3.00557 D15 -1.03636 0.00014 0.00000 0.02147 0.02145 -1.01491 D16 1.03054 -0.00014 0.00000 0.00268 0.00268 1.03322 D17 2.97319 -0.00005 0.00000 0.00204 0.00204 2.97523 D18 -1.21881 -0.00005 0.00000 0.00254 0.00253 -1.21628 D19 -3.14132 -0.00016 0.00000 0.00170 0.00171 -3.13961 D20 -1.19867 -0.00007 0.00000 0.00106 0.00107 -1.19760 D21 0.89252 -0.00007 0.00000 0.00156 0.00155 0.89407 D22 -1.07423 -0.00029 0.00000 -0.00184 -0.00183 -1.07606 D23 0.86842 -0.00020 0.00000 -0.00248 -0.00247 0.86595 D24 2.95961 -0.00020 0.00000 -0.00198 -0.00199 2.95762 D25 2.96083 0.00005 0.00000 0.00640 0.00646 2.96728 D26 0.07282 -0.00005 0.00000 0.00311 0.00314 0.07596 D27 -0.61204 -0.00007 0.00000 -0.00721 -0.00717 -0.61921 D28 2.78315 -0.00016 0.00000 -0.01050 -0.01049 2.77266 D29 1.17376 0.00015 0.00000 0.00530 0.00529 1.17905 D30 -1.71425 0.00005 0.00000 0.00201 0.00198 -1.71227 D31 2.77066 0.00003 0.00000 0.02700 0.02699 2.79765 D32 -1.52043 0.00003 0.00000 0.02738 0.02739 -1.49303 D33 0.57117 -0.00008 0.00000 0.02646 0.02646 0.59764 D34 -0.78807 -0.00002 0.00000 0.01507 0.01509 -0.77299 D35 1.20403 -0.00003 0.00000 0.01545 0.01549 1.21952 D36 -2.98756 -0.00014 0.00000 0.01452 0.01456 -2.97300 D37 1.02400 -0.00001 0.00000 0.01669 0.01671 1.04071 D38 3.01610 -0.00002 0.00000 0.01708 0.01711 3.03321 D39 -1.17548 -0.00013 0.00000 0.01615 0.01618 -1.15930 D40 -2.94570 0.00012 0.00000 0.00340 0.00339 -2.94231 D41 -1.00118 0.00020 0.00000 0.00510 0.00509 -0.99609 D42 1.24204 0.00017 0.00000 0.00666 0.00669 1.24873 D43 1.22787 -0.00002 0.00000 0.00011 0.00010 1.22797 D44 -3.11080 0.00006 0.00000 0.00181 0.00180 -3.10900 D45 -0.86757 0.00003 0.00000 0.00337 0.00340 -0.86417 D46 -0.83689 0.00002 0.00000 0.00112 0.00110 -0.83580 D47 1.10762 0.00010 0.00000 0.00282 0.00280 1.11042 D48 -2.93234 0.00007 0.00000 0.00438 0.00440 -2.92794 D49 -0.00574 0.00003 0.00000 -0.00154 -0.00155 -0.00729 D50 -2.88868 -0.00009 0.00000 -0.00854 -0.00856 -2.89724 D51 2.88344 0.00013 0.00000 0.00211 0.00212 2.88556 D52 0.00050 0.00001 0.00000 -0.00489 -0.00489 -0.00439 D53 -0.49520 0.00011 0.00000 0.00053 0.00061 -0.49460 D54 -2.50040 0.00002 0.00000 0.00217 0.00219 -2.49822 D55 1.71517 0.00003 0.00000 0.00067 0.00062 1.71579 D56 0.01985 -0.00007 0.00000 -0.03526 -0.03523 -0.01538 D57 -2.04025 -0.00005 0.00000 -0.03869 -0.03866 -2.07891 D58 2.21489 -0.00005 0.00000 -0.03725 -0.03725 2.17764 D59 -2.17111 -0.00002 0.00000 -0.03531 -0.03529 -2.20640 D60 2.05198 -0.00001 0.00000 -0.03875 -0.03873 2.01325 D61 0.02393 -0.00001 0.00000 -0.03731 -0.03732 -0.01338 D62 2.08476 -0.00007 0.00000 -0.03750 -0.03749 2.04728 D63 0.02467 -0.00005 0.00000 -0.04093 -0.04093 -0.01626 D64 -2.00338 -0.00005 0.00000 -0.03949 -0.03952 -2.04289 D65 -1.66584 0.00007 0.00000 0.01967 0.01965 -1.64619 D66 1.87027 -0.00014 0.00000 0.00426 0.00425 1.87452 D67 -0.06104 -0.00008 0.00000 -0.00446 -0.00445 -0.06549 D68 -2.74067 0.00002 0.00000 0.00876 0.00875 -2.73192 D69 -1.25108 -0.00008 0.00000 0.00628 0.00627 -1.24481 D70 3.10080 -0.00002 0.00000 -0.00244 -0.00243 3.09837 D71 0.42117 0.00008 0.00000 0.01078 0.01077 0.43194 D72 0.11490 0.00006 0.00000 0.00338 0.00337 0.11827 D73 -3.04471 0.00001 0.00000 0.00155 0.00154 -3.04317 D74 -0.01595 0.00009 0.00000 -0.00455 -0.00454 -0.02049 D75 -1.85873 -0.00002 0.00000 -0.00171 -0.00168 -1.86041 D76 1.82242 -0.00004 0.00000 -0.01130 -0.01129 1.81113 D77 1.82923 0.00018 0.00000 0.00076 0.00074 1.82998 D78 -0.01355 0.00007 0.00000 0.00360 0.00360 -0.00994 D79 -2.61558 0.00006 0.00000 -0.00599 -0.00601 -2.62159 D80 -1.81606 0.00007 0.00000 -0.01457 -0.01459 -1.83065 D81 2.62434 -0.00005 0.00000 -0.01172 -0.01173 2.61261 D82 0.02231 -0.00006 0.00000 -0.02131 -0.02134 0.00096 D83 -1.21308 -0.00017 0.00000 -0.00091 -0.00097 -1.21404 D84 2.48642 -0.00008 0.00000 0.01525 0.01517 2.50159 D85 -1.86376 0.00012 0.00000 0.00763 0.00766 -1.85610 D86 1.25564 0.00009 0.00000 0.00830 0.00833 1.26396 D87 0.08387 -0.00004 0.00000 -0.00168 -0.00169 0.08218 D88 -3.07993 -0.00007 0.00000 -0.00101 -0.00102 -3.08095 D89 2.73087 -0.00003 0.00000 0.00785 0.00785 2.73872 D90 -0.43292 -0.00007 0.00000 0.00852 0.00851 -0.42441 D91 -0.12322 -0.00002 0.00000 -0.00117 -0.00116 -0.12438 D92 3.03824 0.00001 0.00000 -0.00181 -0.00180 3.03644 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.053547 0.001800 NO RMS Displacement 0.011106 0.001200 NO Predicted change in Energy=-4.659141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319511 -1.469422 0.115935 2 6 0 -1.206267 1.260693 0.033540 3 6 0 -2.171728 0.612361 -0.725021 4 6 0 -2.233114 -0.789300 -0.679470 5 1 0 -1.246859 -2.552201 0.045268 6 1 0 -1.032570 2.324701 -0.108534 7 1 0 -2.703698 1.148402 -1.507849 8 1 0 -2.815301 -1.326555 -1.424772 9 6 0 -0.825824 0.698180 1.387319 10 1 0 0.148889 1.078998 1.705415 11 1 0 -1.548069 1.104738 2.107502 12 6 0 -0.878743 -0.858729 1.430538 13 1 0 -1.613398 -1.175347 2.182456 14 1 0 0.073063 -1.285898 1.758236 15 6 0 1.680758 0.862479 -0.303947 16 6 0 0.569133 0.465596 -1.194881 17 6 0 0.490230 -0.929254 -1.166080 18 6 0 1.562047 -1.411665 -0.267035 19 8 0 2.184539 -0.295158 0.303076 20 1 0 0.298691 1.106992 -2.020832 21 1 0 0.147713 -1.567866 -1.967102 22 8 0 2.132480 1.948549 -0.055477 23 8 0 1.901656 -2.530881 0.010571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733705 0.000000 3 C 2.401520 1.388476 0.000000 4 C 1.389210 2.401098 1.403744 0.000000 5 H 1.087512 3.813128 3.385731 2.146104 0.000000 6 H 3.811573 1.087414 2.147055 3.385894 4.884029 7 H 3.377225 2.151928 1.087728 2.159248 4.269545 8 H 2.152110 3.377798 2.159452 1.087686 2.474517 9 C 2.560985 1.514554 2.506153 2.909412 3.541659 10 H 3.343216 2.159774 3.392644 3.853849 4.229634 11 H 3.262649 2.107716 2.941866 3.438587 4.209126 12 C 1.515060 2.559458 2.912448 2.508242 2.218633 13 H 2.107928 3.273818 3.458476 2.953591 2.568589 14 H 2.161041 3.331124 3.848251 3.392266 2.505988 15 C 3.823046 2.933834 3.883492 4.264714 4.511423 16 C 3.004914 2.300705 2.784713 3.113358 3.734019 17 C 2.282653 3.018784 3.107592 2.770014 2.668108 18 C 2.907470 3.859457 4.271710 3.867905 3.047673 19 O 3.700308 3.740439 4.567015 4.552496 4.115240 20 H 3.717830 2.551268 2.833153 3.435871 4.477409 21 H 2.549800 3.719755 3.417010 2.816469 2.638822 22 O 4.860879 3.410030 4.556303 5.190722 5.629106 23 O 3.393187 4.902627 5.197454 4.539338 3.148779 6 7 8 9 10 6 H 0.000000 7 H 2.476779 0.000000 8 H 4.271098 2.478864 0.000000 9 C 2.219434 3.480102 3.995676 0.000000 10 H 2.497605 4.297341 4.936718 1.093742 0.000000 11 H 2.581640 3.795807 4.471468 1.097994 1.744133 12 C 3.539298 3.999145 3.481654 1.558408 2.210513 13 H 4.223308 4.495211 3.805198 2.182343 2.900913 14 H 4.212325 4.929862 4.298353 2.209557 2.366701 15 C 3.088434 4.555721 5.124712 3.028254 2.535949 16 C 2.683631 3.357916 3.836542 2.944105 2.994092 17 C 3.745069 3.825524 3.339357 3.301573 3.520664 18 C 4.551658 5.127392 4.528662 3.590301 3.477209 19 O 4.169277 5.409083 5.389586 3.350311 2.828203 20 H 2.629060 3.046179 3.996797 3.612085 3.729362 21 H 4.472071 3.964791 3.021888 4.163518 4.526950 22 O 3.187765 5.112558 6.089484 3.520887 2.791325 23 O 5.674553 6.087037 5.075461 4.445382 4.356136 11 12 13 14 15 11 H 0.000000 12 C 2.182082 0.000000 13 H 2.282252 1.097883 0.000000 14 H 2.909502 1.093524 1.742509 0.000000 15 C 4.037214 3.538649 4.602869 3.384199 0.000000 16 C 3.974517 3.277652 4.343103 3.469108 1.478847 17 C 4.359831 2.936237 3.962134 2.975373 2.317528 18 C 4.652261 3.024062 4.017376 2.516866 2.277540 19 O 4.375845 3.312473 4.327947 2.749070 1.400855 20 H 4.522574 4.142749 5.150999 4.478637 2.217564 21 H 5.159543 3.619454 4.524866 3.736739 3.320074 22 O 4.351659 4.376815 5.366440 4.241745 1.202222 23 O 5.432813 3.541613 4.348582 2.819232 3.415057 16 17 18 19 20 16 C 0.000000 17 C 1.397376 0.000000 18 C 2.317516 1.479795 0.000000 19 O 2.330698 2.330489 1.399682 0.000000 20 H 1.080150 2.216660 3.318961 3.304995 0.000000 21 H 2.215601 1.080176 2.216973 3.304868 2.679654 22 O 2.437508 3.494592 3.414848 2.272772 2.816669 23 O 3.493939 2.437590 1.202101 2.272452 4.464328 21 22 23 21 H 0.000000 22 O 4.467526 0.000000 23 O 2.813345 4.485860 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377447 -1.379342 0.125560 2 6 0 -1.444699 1.353037 0.073380 3 6 0 -2.347105 0.650849 -0.714313 4 6 0 -2.315890 -0.752228 -0.684352 5 1 0 -1.231132 -2.454005 0.045727 6 1 0 -1.339146 2.427815 -0.053817 7 1 0 -2.895544 1.159424 -1.504072 8 1 0 -2.843691 -1.318277 -1.448600 9 6 0 -1.058744 0.801343 1.430047 10 1 0 -0.119159 1.242362 1.774944 11 1 0 -1.822832 1.150608 2.136994 12 6 0 -1.008674 -0.756039 1.456313 13 1 0 -1.737633 -1.129497 2.187405 14 1 0 -0.038265 -1.122800 1.802126 15 6 0 1.469440 1.151494 -0.199678 16 6 0 0.407499 0.692009 -1.120626 17 6 0 0.421171 -0.705241 -1.107756 18 6 0 1.501868 -1.125787 -0.188502 19 8 0 2.035255 0.022910 0.407403 20 1 0 0.113899 1.323578 -1.946243 21 1 0 0.140482 -1.355844 -1.923054 22 8 0 1.841893 2.262216 0.070343 23 8 0 1.908915 -2.223116 0.085775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961128 0.8583098 0.6609496 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3407792457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001517 0.000107 -0.001738 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679288751 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727588 -0.001116708 0.001467562 2 6 0.001100542 0.000812185 0.001363614 3 6 -0.001151979 -0.000362830 -0.001116055 4 6 -0.001329759 0.000604496 -0.000992026 5 1 0.000134435 -0.000008832 -0.000094096 6 1 -0.000131374 0.000041610 -0.000038215 7 1 -0.000005850 -0.000019840 -0.000048233 8 1 0.000041252 0.000014926 -0.000071117 9 6 0.000253625 -0.000074594 -0.000084388 10 1 -0.000107016 -0.000120378 -0.000040784 11 1 0.000006465 0.000037480 -0.000035927 12 6 0.000094749 0.000076044 0.000076066 13 1 -0.000088212 0.000076258 -0.000086938 14 1 -0.000082151 -0.000021155 0.000057936 15 6 -0.000051848 -0.000103038 0.000163932 16 6 0.000026507 0.000096418 -0.000309059 17 6 0.000435211 0.000024205 -0.000251598 18 6 0.000165828 0.000136411 0.000005942 19 8 0.000104601 0.000003500 0.000050298 20 1 -0.000052197 -0.000058376 0.000061729 21 1 -0.000076583 -0.000004110 0.000024269 22 8 0.000040518 -0.000086044 -0.000123458 23 8 -0.000054351 0.000052374 0.000020549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467562 RMS 0.000453724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788839 RMS 0.000204001 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 22 23 25 27 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03155 0.00016 0.00235 0.00422 0.00856 Eigenvalues --- 0.01095 0.01277 0.01361 0.01619 0.01704 Eigenvalues --- 0.02026 0.02383 0.02629 0.02970 0.03279 Eigenvalues --- 0.03430 0.03614 0.03803 0.04000 0.04102 Eigenvalues --- 0.04217 0.04500 0.04722 0.04869 0.05003 Eigenvalues --- 0.05822 0.06169 0.06617 0.06812 0.07285 Eigenvalues --- 0.08087 0.09114 0.10292 0.10657 0.11042 Eigenvalues --- 0.13881 0.14824 0.14989 0.17890 0.18974 Eigenvalues --- 0.21186 0.21362 0.22192 0.23393 0.26103 Eigenvalues --- 0.28944 0.29667 0.30038 0.30820 0.31714 Eigenvalues --- 0.33441 0.33897 0.34115 0.34327 0.34347 Eigenvalues --- 0.34756 0.35944 0.36108 0.36971 0.39414 Eigenvalues --- 0.54405 0.93330 0.944361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D7 D27 1 0.57172 0.54722 -0.13432 0.13385 0.13229 D8 D3 D71 D90 D79 1 0.13221 -0.12589 -0.12129 0.12125 -0.11924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06210 -0.06548 0.00023 -0.03155 2 R2 0.00258 -0.00752 0.00006 0.00016 3 R3 0.02293 -0.00495 0.00017 0.00235 4 R4 -0.44674 0.57172 -0.00008 0.00422 5 R5 0.06370 -0.04911 0.00005 0.00856 6 R6 0.00262 0.00044 0.00002 0.01095 7 R7 0.02289 -0.02435 0.00002 0.01277 8 R8 -0.48731 0.54722 0.00007 0.01361 9 R9 -0.03769 0.06359 0.00003 0.01619 10 R10 -0.00058 0.00066 0.00007 0.01704 11 R11 -0.00057 0.00169 -0.00012 0.02026 12 R12 0.00988 0.00414 0.00005 0.02383 13 R13 -0.00216 0.00071 0.00001 0.02629 14 R14 0.00057 0.00827 0.00003 0.02970 15 R15 0.06335 0.06497 -0.00008 0.03279 16 R16 -0.00186 0.00181 0.00007 0.03430 17 R17 0.00099 -0.00266 0.00008 0.03614 18 R18 0.01930 -0.00303 0.00004 0.03803 19 R19 -0.00261 -0.00603 -0.00003 0.04000 20 R20 -0.00215 -0.00031 0.00008 0.04102 21 R21 0.07288 -0.08234 0.00003 0.04217 22 R22 0.01234 -0.00913 -0.00013 0.04500 23 R23 0.02003 -0.00561 0.00006 0.04722 24 R24 0.00704 -0.00236 -0.00010 0.04869 25 R25 -0.00104 0.00548 0.00016 0.05003 26 R26 -0.00210 -0.00053 0.00002 0.05822 27 A1 -0.02051 0.02708 0.00017 0.06169 28 A2 -0.02426 0.01890 -0.00018 0.06617 29 A3 0.02374 -0.05233 0.00000 0.06812 30 A4 -0.01870 0.02364 -0.00022 0.07285 31 A5 0.05347 -0.06061 0.00003 0.08087 32 A6 0.06762 -0.04527 -0.00015 0.09114 33 A7 -0.02036 0.00176 -0.00003 0.10292 34 A8 -0.02677 0.02736 -0.00015 0.10657 35 A9 0.03181 -0.07111 0.00010 0.11042 36 A10 -0.01353 0.01995 0.00004 0.13881 37 A11 0.04459 -0.00440 0.00022 0.14824 38 A12 0.06435 -0.03751 -0.00045 0.14989 39 A13 -0.02048 0.02142 -0.00022 0.17890 40 A14 0.00901 0.00044 -0.00031 0.18974 41 A15 0.02471 -0.01821 -0.00051 0.21186 42 A16 -0.02140 0.02624 -0.00008 0.21362 43 A17 0.01127 -0.00883 -0.00014 0.22192 44 A18 0.02456 -0.01871 -0.00010 0.23393 45 A19 0.00132 -0.00889 0.00017 0.26103 46 A20 0.00205 -0.00266 0.00021 0.28944 47 A21 -0.01293 0.01717 -0.00017 0.29667 48 A22 0.00883 0.00108 -0.00034 0.30038 49 A23 -0.00647 -0.00380 0.00230 0.30820 50 A24 0.00941 -0.00391 0.00020 0.31714 51 A25 -0.05720 0.06049 0.00023 0.33441 52 A26 -0.02193 0.02884 -0.00005 0.33897 53 A27 0.01209 -0.00919 0.00025 0.34115 54 A28 -0.00224 -0.00349 0.00012 0.34327 55 A29 0.00570 -0.01008 0.00001 0.34347 56 A30 0.00452 -0.00274 0.00014 0.34756 57 A31 0.00435 -0.00644 0.00000 0.35944 58 A32 0.00733 -0.00957 0.00007 0.36108 59 A33 -0.00690 0.00538 -0.00031 0.36971 60 A34 -0.00031 0.00474 0.00016 0.39414 61 A35 0.02970 -0.04884 0.00031 0.54405 62 A36 0.01757 0.01071 -0.00002 0.93330 63 A37 0.10179 -0.07395 -0.00014 0.94436 64 A38 -0.01088 0.02018 0.000001000.00000 65 A39 -0.01630 -0.00888 0.000001000.00000 66 A40 -0.05279 0.04615 0.000001000.00000 67 A41 0.01288 -0.04098 0.000001000.00000 68 A42 0.03989 -0.01450 0.000001000.00000 69 A43 0.10010 -0.05256 0.000001000.00000 70 A44 -0.01454 0.00618 0.000001000.00000 71 A45 -0.05909 0.04785 0.000001000.00000 72 A46 -0.00876 0.00412 0.000001000.00000 73 A47 0.00887 -0.00318 0.000001000.00000 74 A48 -0.00737 0.00591 0.000001000.00000 75 A49 -0.00144 -0.00242 0.000001000.00000 76 A50 0.01280 -0.00908 0.000001000.00000 77 A51 -0.10647 0.09747 0.000001000.00000 78 D1 -0.04417 0.05080 0.000001000.00000 79 D2 0.02319 0.04237 0.000001000.00000 80 D3 0.11619 -0.12589 0.000001000.00000 81 D4 0.18355 -0.13432 0.000001000.00000 82 D5 0.02828 -0.04579 0.000001000.00000 83 D6 0.09565 -0.05422 0.000001000.00000 84 D7 -0.12607 0.13385 0.000001000.00000 85 D8 -0.12390 0.13221 0.000001000.00000 86 D9 -0.11324 0.11785 0.000001000.00000 87 D10 0.02904 -0.03757 0.000001000.00000 88 D11 0.03121 -0.03920 0.000001000.00000 89 D12 0.04187 -0.05356 0.000001000.00000 90 D13 -0.06380 0.04988 0.000001000.00000 91 D14 -0.06162 0.04824 0.000001000.00000 92 D15 -0.05097 0.03388 0.000001000.00000 93 D16 0.00002 0.00225 0.000001000.00000 94 D17 0.00351 -0.00852 0.000001000.00000 95 D18 0.01900 -0.01638 0.000001000.00000 96 D19 -0.00579 0.00712 0.000001000.00000 97 D20 -0.00230 -0.00366 0.000001000.00000 98 D21 0.01319 -0.01151 0.000001000.00000 99 D22 0.00610 0.00421 0.000001000.00000 100 D23 0.00959 -0.00657 0.000001000.00000 101 D24 0.02508 -0.01442 0.000001000.00000 102 D25 0.03820 0.00430 0.000001000.00000 103 D26 -0.02463 -0.00949 0.000001000.00000 104 D27 -0.11721 0.13229 0.000001000.00000 105 D28 -0.18004 0.11850 0.000001000.00000 106 D29 -0.02895 0.05205 0.000001000.00000 107 D30 -0.09178 0.03826 0.000001000.00000 108 D31 0.07902 -0.10975 0.000001000.00000 109 D32 0.09120 -0.11434 0.000001000.00000 110 D33 0.09661 -0.11091 0.000001000.00000 111 D34 -0.07238 0.00904 0.000001000.00000 112 D35 -0.06021 0.00446 0.000001000.00000 113 D36 -0.05479 0.00788 0.000001000.00000 114 D37 0.01002 -0.01076 0.000001000.00000 115 D38 0.02219 -0.01535 0.000001000.00000 116 D39 0.02761 -0.01192 0.000001000.00000 117 D40 -0.01883 -0.01108 0.000001000.00000 118 D41 -0.01373 -0.00508 0.000001000.00000 119 D42 -0.02570 0.01799 0.000001000.00000 120 D43 -0.01326 0.00370 0.000001000.00000 121 D44 -0.00816 0.00969 0.000001000.00000 122 D45 -0.02013 0.03276 0.000001000.00000 123 D46 -0.02674 -0.00657 0.000001000.00000 124 D47 -0.02165 -0.00057 0.000001000.00000 125 D48 -0.03362 0.02250 0.000001000.00000 126 D49 0.01030 -0.01584 0.000001000.00000 127 D50 -0.05477 -0.00887 0.000001000.00000 128 D51 0.07049 0.00056 0.000001000.00000 129 D52 0.00542 0.00753 0.000001000.00000 130 D53 0.05205 -0.04950 0.000001000.00000 131 D54 0.04421 -0.04270 0.000001000.00000 132 D55 0.03101 -0.03664 0.000001000.00000 133 D56 0.02014 -0.01763 0.000001000.00000 134 D57 0.01488 -0.01738 0.000001000.00000 135 D58 0.00341 -0.00172 0.000001000.00000 136 D59 0.03376 -0.01621 0.000001000.00000 137 D60 0.02850 -0.01596 0.000001000.00000 138 D61 0.01703 -0.00030 0.000001000.00000 139 D62 0.02092 -0.01289 0.000001000.00000 140 D63 0.01566 -0.01264 0.000001000.00000 141 D64 0.00419 0.00302 0.000001000.00000 142 D65 0.06404 -0.06968 0.000001000.00000 143 D66 0.04446 0.02457 0.000001000.00000 144 D67 0.01671 0.02634 0.000001000.00000 145 D68 0.17706 -0.09238 0.000001000.00000 146 D69 0.03794 -0.00434 0.000001000.00000 147 D70 0.01020 -0.00257 0.000001000.00000 148 D71 0.17055 -0.12129 0.000001000.00000 149 D72 -0.02500 -0.03633 0.000001000.00000 150 D73 -0.01931 -0.01053 0.000001000.00000 151 D74 0.00699 0.00367 0.000001000.00000 152 D75 -0.03716 0.03413 0.000001000.00000 153 D76 0.12201 -0.07697 0.000001000.00000 154 D77 0.04318 -0.03860 0.000001000.00000 155 D78 -0.00097 -0.00813 0.000001000.00000 156 D79 0.15820 -0.11924 0.000001000.00000 157 D80 -0.11782 0.07089 0.000001000.00000 158 D81 -0.16196 0.10136 0.000001000.00000 159 D82 -0.00279 -0.00974 0.000001000.00000 160 D83 -0.04072 0.03972 0.000001000.00000 161 D84 0.13781 -0.09152 0.000001000.00000 162 D85 -0.04050 0.03549 0.000001000.00000 163 D86 -0.03759 0.05240 0.000001000.00000 164 D87 -0.01499 -0.01297 0.000001000.00000 165 D88 -0.01208 0.00395 0.000001000.00000 166 D89 -0.17853 0.10433 0.000001000.00000 167 D90 -0.17562 0.12125 0.000001000.00000 168 D91 0.02408 0.03091 0.000001000.00000 169 D92 0.02158 0.01567 0.000001000.00000 RFO step: Lambda0=1.709970998D-06 Lambda=-5.97460186D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02999132 RMS(Int)= 0.00042894 Iteration 2 RMS(Cart)= 0.00052638 RMS(Int)= 0.00012843 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00179 0.00000 -0.00228 -0.00223 2.62300 R2 2.05510 0.00002 0.00000 -0.00025 -0.00025 2.05485 R3 2.86305 0.00008 0.00000 -0.00021 -0.00008 2.86297 R4 4.31359 0.00045 0.00000 0.00381 0.00380 4.31739 R5 2.62384 0.00165 0.00000 -0.00065 -0.00061 2.62323 R6 2.05491 0.00002 0.00000 0.00010 0.00010 2.05501 R7 2.86209 0.00005 0.00000 0.00079 0.00085 2.86294 R8 4.34770 0.00027 0.00000 -0.00045 -0.00060 4.34711 R9 2.65269 0.00006 0.00000 0.00056 0.00066 2.65335 R10 2.05551 0.00003 0.00000 -0.00012 -0.00012 2.05538 R11 2.05543 0.00002 0.00000 0.00010 0.00010 2.05553 R12 2.06687 -0.00012 0.00000 -0.00015 0.00013 2.06700 R13 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 R14 2.94496 0.00010 0.00000 -0.00032 -0.00032 2.94465 R15 7.04747 -0.00001 0.00000 -0.01482 -0.01496 7.03251 R16 2.07470 -0.00002 0.00000 0.00016 0.00016 2.07486 R17 2.06646 -0.00004 0.00000 0.00021 0.00021 2.06667 R18 2.79462 0.00007 0.00000 -0.00095 -0.00095 2.79367 R19 2.64723 -0.00009 0.00000 0.00002 0.00003 2.64726 R20 2.27187 -0.00009 0.00000 -0.00014 -0.00014 2.27173 R21 2.64066 0.00015 0.00000 0.00053 0.00042 2.64108 R22 2.04119 -0.00005 0.00000 0.00041 0.00057 2.04176 R23 2.79641 0.00011 0.00000 0.00057 0.00056 2.79696 R24 2.04124 0.00001 0.00000 -0.00010 -0.00010 2.04114 R25 2.64502 -0.00009 0.00000 0.00037 0.00038 2.64539 R26 2.27164 -0.00006 0.00000 0.00012 0.00012 2.27177 A1 2.08768 -0.00006 0.00000 0.00239 0.00244 2.09012 A2 2.08379 0.00002 0.00000 -0.00600 -0.00610 2.07769 A3 1.65487 -0.00002 0.00000 0.00328 0.00329 1.65815 A4 2.02447 0.00006 0.00000 0.00286 0.00294 2.02741 A5 1.71747 0.00002 0.00000 -0.00536 -0.00527 1.71220 A6 1.73279 -0.00008 0.00000 0.00365 0.00353 1.73632 A7 2.09045 -0.00017 0.00000 0.00068 0.00073 2.09118 A8 2.08240 0.00008 0.00000 0.00509 0.00501 2.08740 A9 1.65440 0.00000 0.00000 -0.00252 -0.00252 1.65188 A10 2.02647 0.00009 0.00000 -0.00365 -0.00361 2.02286 A11 1.71644 0.00005 0.00000 0.00245 0.00254 1.71898 A12 1.72649 -0.00006 0.00000 -0.00471 -0.00483 1.72166 A13 2.07023 -0.00018 0.00000 0.00076 0.00062 2.07084 A14 2.09803 0.00011 0.00000 -0.00164 -0.00158 2.09645 A15 2.08753 0.00007 0.00000 -0.00031 -0.00024 2.08729 A16 2.06993 -0.00018 0.00000 0.00026 0.00013 2.07006 A17 2.09730 0.00011 0.00000 0.00101 0.00108 2.09837 A18 2.08792 0.00006 0.00000 -0.00123 -0.00116 2.08676 A19 1.93318 0.00000 0.00000 -0.00086 -0.00070 1.93248 A20 1.85827 -0.00009 0.00000 0.00278 0.00285 1.86112 A21 1.96851 0.00015 0.00000 0.00089 0.00041 1.96892 A22 1.84058 0.00003 0.00000 -0.00300 -0.00312 1.83745 A23 1.94985 -0.00010 0.00000 -0.00006 0.00015 1.95000 A24 1.90645 0.00000 0.00000 0.00014 0.00032 1.90678 A25 1.31586 0.00002 0.00000 0.01309 0.01303 1.32890 A26 1.96981 0.00013 0.00000 0.00011 -0.00037 1.96944 A27 1.85808 -0.00007 0.00000 -0.00295 -0.00282 1.85526 A28 1.93455 -0.00003 0.00000 0.00049 0.00066 1.93521 A29 1.90692 0.00001 0.00000 -0.00149 -0.00132 1.90560 A30 1.94874 -0.00009 0.00000 0.00042 0.00054 1.94929 A31 1.83853 0.00003 0.00000 0.00343 0.00335 1.84188 A32 1.88557 0.00018 0.00000 -0.00063 -0.00066 1.88491 A33 2.27758 -0.00010 0.00000 0.00042 0.00044 2.27802 A34 2.11982 -0.00007 0.00000 0.00020 0.00022 2.12004 A35 1.73720 0.00001 0.00000 -0.00717 -0.00721 1.72999 A36 1.86543 0.00009 0.00000 -0.00481 -0.00504 1.86039 A37 1.58066 -0.00005 0.00000 0.01092 0.01114 1.59179 A38 1.87330 -0.00011 0.00000 0.00102 0.00098 1.87429 A39 2.08233 -0.00001 0.00000 -0.00026 -0.00045 2.08188 A40 2.20726 0.00011 0.00000 -0.00101 -0.00078 2.20647 A41 1.86769 0.00004 0.00000 0.00540 0.00506 1.87275 A42 1.72731 0.00005 0.00000 0.00736 0.00739 1.73471 A43 1.59598 -0.00007 0.00000 -0.01177 -0.01154 1.58444 A44 1.87238 -0.00009 0.00000 -0.00076 -0.00077 1.87161 A45 2.20528 0.00007 0.00000 0.00080 0.00084 2.20612 A46 2.07999 0.00002 0.00000 0.00032 0.00031 2.08030 A47 1.88551 0.00014 0.00000 0.00040 0.00035 1.88586 A48 2.27634 -0.00008 0.00000 -0.00008 -0.00006 2.27629 A49 2.12114 -0.00006 0.00000 -0.00029 -0.00027 2.12087 A50 1.89943 -0.00012 0.00000 0.00034 0.00033 1.89976 A51 0.70990 0.00002 0.00000 -0.02821 -0.02827 0.68163 D1 -2.97394 0.00003 0.00000 0.00248 0.00247 -2.97147 D2 -0.08538 0.00000 0.00000 0.00250 0.00248 -0.08290 D3 0.62140 -0.00006 0.00000 0.00360 0.00351 0.62492 D4 -2.77322 -0.00009 0.00000 0.00361 0.00352 -2.76970 D5 -1.18480 0.00004 0.00000 -0.00130 -0.00120 -1.18600 D6 1.70376 0.00000 0.00000 -0.00129 -0.00119 1.70256 D7 -0.57593 -0.00006 0.00000 -0.04070 -0.04070 -0.61663 D8 1.51595 -0.00002 0.00000 -0.04440 -0.04439 1.47156 D9 -2.77657 -0.00003 0.00000 -0.04174 -0.04166 -2.81823 D10 3.00348 -0.00012 0.00000 -0.03961 -0.03967 2.96381 D11 -1.18783 -0.00008 0.00000 -0.04331 -0.04336 -1.23119 D12 0.80283 -0.00009 0.00000 -0.04065 -0.04063 0.76220 D13 1.18574 -0.00013 0.00000 -0.03626 -0.03639 1.14935 D14 -3.00557 -0.00009 0.00000 -0.03997 -0.04008 -3.04565 D15 -1.01491 -0.00010 0.00000 -0.03731 -0.03735 -1.05226 D16 1.03322 0.00011 0.00000 -0.03262 -0.03266 1.00056 D17 2.97523 0.00005 0.00000 -0.02902 -0.02908 2.94615 D18 -1.21628 0.00006 0.00000 -0.03013 -0.03020 -1.24648 D19 -3.13961 0.00005 0.00000 -0.03043 -0.03042 3.11316 D20 -1.19760 -0.00001 0.00000 -0.02683 -0.02684 -1.22444 D21 0.89407 0.00000 0.00000 -0.02794 -0.02795 0.86612 D22 -1.07606 0.00011 0.00000 -0.02793 -0.02785 -1.10391 D23 0.86595 0.00004 0.00000 -0.02433 -0.02428 0.84167 D24 2.95762 0.00005 0.00000 -0.02544 -0.02539 2.93223 D25 2.96728 0.00003 0.00000 -0.00022 -0.00020 2.96708 D26 0.07596 0.00003 0.00000 0.00515 0.00517 0.08113 D27 -0.61921 0.00007 0.00000 0.00419 0.00428 -0.61493 D28 2.77266 0.00007 0.00000 0.00956 0.00965 2.78231 D29 1.17905 0.00001 0.00000 -0.00171 -0.00180 1.17725 D30 -1.71227 0.00001 0.00000 0.00366 0.00357 -1.70870 D31 2.79765 0.00001 0.00000 -0.04154 -0.04154 2.75610 D32 -1.49303 0.00000 0.00000 -0.04398 -0.04401 -1.53704 D33 0.59764 0.00002 0.00000 -0.04147 -0.04150 0.55613 D34 -0.77299 -0.00002 0.00000 -0.03632 -0.03626 -0.80925 D35 1.21952 -0.00004 0.00000 -0.03876 -0.03873 1.18079 D36 -2.97300 -0.00001 0.00000 -0.03625 -0.03622 -3.00922 D37 1.04071 0.00003 0.00000 -0.03710 -0.03697 1.00374 D38 3.03321 0.00001 0.00000 -0.03954 -0.03944 2.99378 D39 -1.15930 0.00004 0.00000 -0.03703 -0.03693 -1.19623 D40 -2.94231 -0.00015 0.00000 -0.02821 -0.02818 -2.97049 D41 -0.99609 -0.00025 0.00000 -0.03136 -0.03139 -1.02748 D42 1.24873 -0.00013 0.00000 -0.02935 -0.02912 1.21961 D43 1.22797 0.00001 0.00000 -0.02881 -0.02884 1.19914 D44 -3.10900 -0.00009 0.00000 -0.03196 -0.03205 -3.14104 D45 -0.86417 0.00003 0.00000 -0.02995 -0.02978 -0.89395 D46 -0.83580 -0.00008 0.00000 -0.02445 -0.02451 -0.86031 D47 1.11042 -0.00018 0.00000 -0.02760 -0.02772 1.08270 D48 -2.92794 -0.00006 0.00000 -0.02559 -0.02545 -2.95339 D49 -0.00729 0.00000 0.00000 0.01418 0.01418 0.00688 D50 -2.89724 0.00003 0.00000 0.01383 0.01384 -2.88341 D51 2.88556 0.00001 0.00000 0.00864 0.00864 2.89420 D52 -0.00439 0.00004 0.00000 0.00830 0.00830 0.00391 D53 -0.49460 -0.00007 0.00000 0.00659 0.00656 -0.48803 D54 -2.49822 0.00003 0.00000 0.00539 0.00526 -2.49296 D55 1.71579 0.00006 0.00000 0.00705 0.00668 1.72247 D56 -0.01538 0.00005 0.00000 0.05543 0.05548 0.04010 D57 -2.07891 0.00004 0.00000 0.06005 0.06011 -2.01880 D58 2.17764 0.00005 0.00000 0.05652 0.05650 2.23414 D59 -2.20640 0.00000 0.00000 0.05593 0.05597 -2.15043 D60 2.01325 0.00000 0.00000 0.06055 0.06060 2.07386 D61 -0.01338 0.00000 0.00000 0.05702 0.05700 0.04361 D62 2.04728 0.00002 0.00000 0.05955 0.05951 2.10679 D63 -0.01626 0.00002 0.00000 0.06417 0.06414 0.04789 D64 -2.04289 0.00002 0.00000 0.06064 0.06054 -1.98236 D65 -1.64619 -0.00010 0.00000 -0.04698 -0.04724 -1.69344 D66 1.87452 0.00006 0.00000 -0.02061 -0.02080 1.85372 D67 -0.06549 -0.00001 0.00000 -0.01280 -0.01274 -0.07822 D68 -2.73192 0.00000 0.00000 -0.01207 -0.01208 -2.74400 D69 -1.24481 -0.00001 0.00000 -0.02030 -0.02048 -1.26529 D70 3.09837 -0.00008 0.00000 -0.01250 -0.01242 3.08595 D71 0.43194 -0.00007 0.00000 -0.01176 -0.01176 0.42017 D72 0.11827 0.00000 0.00000 0.00364 0.00354 0.12181 D73 -3.04317 0.00006 0.00000 0.00337 0.00326 -3.03991 D74 -0.02049 0.00004 0.00000 0.03610 0.03613 0.01563 D75 -1.86041 0.00001 0.00000 0.02595 0.02606 -1.83435 D76 1.81113 0.00001 0.00000 0.02525 0.02531 1.83644 D77 1.82998 0.00004 0.00000 0.02647 0.02637 1.85634 D78 -0.00994 0.00001 0.00000 0.01632 0.01630 0.00636 D79 -2.62159 0.00001 0.00000 0.01563 0.01555 -2.60604 D80 -1.83065 -0.00001 0.00000 0.02600 0.02583 -1.80483 D81 2.61261 -0.00005 0.00000 0.01585 0.01576 2.62837 D82 0.00096 -0.00004 0.00000 0.01516 0.01501 0.01597 D83 -1.21404 -0.00006 0.00000 -0.00636 -0.00685 -1.22089 D84 2.50159 0.00002 0.00000 -0.00613 -0.00660 2.49499 D85 -1.85610 -0.00004 0.00000 -0.02304 -0.02272 -1.87882 D86 1.26396 -0.00005 0.00000 -0.02149 -0.02124 1.24272 D87 0.08218 0.00000 0.00000 -0.01449 -0.01452 0.06766 D88 -3.08095 -0.00002 0.00000 -0.01294 -0.01304 -3.09399 D89 2.73872 0.00002 0.00000 -0.01365 -0.01361 2.72511 D90 -0.42441 0.00000 0.00000 -0.01210 -0.01213 -0.43654 D91 -0.12438 0.00001 0.00000 0.00636 0.00645 -0.11794 D92 3.03644 0.00002 0.00000 0.00498 0.00513 3.04157 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.116199 0.001800 NO RMS Displacement 0.029982 0.001200 NO Predicted change in Energy=-3.176620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328656 -1.476958 0.105298 2 6 0 -1.199498 1.253559 0.044860 3 6 0 -2.170831 0.616378 -0.715066 4 6 0 -2.234580 -0.785996 -0.687482 5 1 0 -1.253642 -2.558524 0.021764 6 1 0 -1.024563 2.319045 -0.084435 7 1 0 -2.702946 1.163098 -1.490282 8 1 0 -2.812661 -1.311916 -1.444059 9 6 0 -0.801495 0.675705 1.387586 10 1 0 0.193948 1.023173 1.678756 11 1 0 -1.486579 1.105371 2.130175 12 6 0 -0.905597 -0.878442 1.431222 13 1 0 -1.674533 -1.168208 2.159443 14 1 0 0.021908 -1.335759 1.787077 15 6 0 1.677891 0.888433 -0.333064 16 6 0 0.562622 0.465757 -1.206579 17 6 0 0.496904 -0.929323 -1.154508 18 6 0 1.567304 -1.384937 -0.239455 19 8 0 2.187267 -0.252147 0.301009 20 1 0 0.278922 1.090617 -2.041109 21 1 0 0.165888 -1.585421 -1.946108 22 8 0 2.128503 1.981469 -0.115395 23 8 0 1.908542 -2.495563 0.069206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734238 0.000000 3 C 2.400898 1.388155 0.000000 4 C 1.388030 2.401562 1.404093 0.000000 5 H 1.087377 3.812537 3.385876 2.146422 0.000000 6 H 3.812888 1.087466 2.147254 3.386604 4.884100 7 H 3.377047 2.150628 1.087662 2.159357 4.270508 8 H 2.151747 3.376512 2.159095 1.087740 2.476531 9 C 2.560492 1.515003 2.509929 2.914825 3.539794 10 H 3.323364 2.159718 3.389402 3.843165 4.203533 11 H 3.285345 2.110192 2.966936 3.475049 4.233648 12 C 1.515017 2.560040 2.905487 2.502728 2.220447 13 H 2.105818 3.249934 3.419629 2.926554 2.584530 14 H 2.161560 3.351375 3.857417 3.393732 2.497701 15 C 3.850527 2.924980 3.877189 4.270451 4.538865 16 C 3.011992 2.300390 2.781373 3.108164 3.735494 17 C 2.284663 3.013508 3.114339 2.774826 2.665018 18 C 2.917860 3.833757 4.266746 3.874762 3.066476 19 O 3.728294 3.715230 4.558482 4.562328 4.151771 20 H 3.712656 2.561941 2.825700 3.416383 4.463231 21 H 2.540412 3.726665 3.438552 2.825857 2.614291 22 O 4.895035 3.410443 4.550533 5.198330 5.662972 23 O 3.393863 4.869950 5.190428 4.545399 3.163166 6 7 8 9 10 6 H 0.000000 7 H 2.475801 0.000000 8 H 4.269631 2.477876 0.000000 9 C 2.217470 3.483560 4.001704 0.000000 10 H 2.504575 4.295855 4.923851 1.093810 0.000000 11 H 2.567286 3.819763 4.514080 1.097903 1.742040 12 C 3.540522 3.991683 3.477360 1.558240 2.210523 13 H 4.197426 4.451192 3.781694 2.181278 2.919663 14 H 4.237364 4.940668 4.298323 2.209881 2.367677 15 C 3.067854 4.539419 5.122587 3.025432 2.503530 16 C 2.685710 3.351224 3.822179 2.938466 2.961721 17 C 3.743236 3.837969 3.344164 3.274781 3.454187 18 C 4.523417 5.127581 4.543181 3.536201 3.371148 19 O 4.132245 5.396834 5.400708 3.312741 2.738238 20 H 2.652675 3.033183 3.960621 3.618756 3.721446 21 H 4.486408 3.999043 3.032922 4.142708 4.466003 22 O 3.171237 5.089493 6.084968 3.542437 2.807101 23 O 5.639784 6.089633 5.097131 4.374856 4.232256 11 12 13 14 15 11 H 0.000000 12 C 2.182106 0.000000 13 H 2.281523 1.097967 0.000000 14 H 2.890046 1.093635 1.744890 0.000000 15 C 4.016027 3.592905 4.656297 3.490603 0.000000 16 C 3.967651 3.304623 4.359450 3.535506 1.478346 17 C 4.343193 2.942040 3.969190 3.007280 2.318132 18 C 4.598150 3.027035 4.038711 2.549019 2.277982 19 O 4.322712 3.351930 4.382515 2.841020 1.400869 20 H 4.529549 4.163816 5.153922 4.539643 2.217072 21 H 5.156267 3.613068 4.518491 3.744293 3.317832 22 O 4.344991 4.447120 5.436767 4.365907 1.202148 23 O 5.361078 3.519879 4.355385 2.802786 3.415619 16 17 18 19 20 16 C 0.000000 17 C 1.397597 0.000000 18 C 2.317280 1.480090 0.000000 19 O 2.329737 2.331185 1.399882 0.000000 20 H 1.080452 2.216694 3.321785 3.306101 0.000000 21 H 2.216220 1.080123 2.217391 3.303501 2.680108 22 O 2.437221 3.494936 3.415117 2.272858 2.814771 23 O 3.494073 2.437890 1.202166 2.272518 4.468756 21 22 23 21 H 0.000000 22 O 4.463862 0.000000 23 O 2.815438 4.486232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430564 -1.352587 0.071379 2 6 0 -1.392934 1.380827 0.126961 3 6 0 -2.323452 0.744509 -0.683108 4 6 0 -2.340112 -0.659121 -0.715040 5 1 0 -1.316817 -2.426615 -0.054769 6 1 0 -1.251278 2.456001 0.046236 7 1 0 -2.855032 1.305527 -1.448412 8 1 0 -2.881584 -1.171510 -1.507154 9 6 0 -1.007956 0.760411 1.454406 10 1 0 -0.032209 1.127956 1.784931 11 1 0 -1.724941 1.135614 2.196394 12 6 0 -1.060159 -0.796782 1.431217 13 1 0 -1.836107 -1.142143 2.127034 14 1 0 -0.126474 -1.237835 1.791415 15 6 0 1.503474 1.127023 -0.192274 16 6 0 0.424585 0.704938 -1.110614 17 6 0 0.405120 -0.692505 -1.117839 18 6 0 1.468053 -1.150682 -0.195388 19 8 0 2.035932 -0.021813 0.406972 20 1 0 0.139975 1.354673 -1.925610 21 1 0 0.115770 -1.325263 -1.944010 22 8 0 1.911277 2.224195 0.081717 23 8 0 1.839336 -2.261456 0.075780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960767 0.8581961 0.6608105 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3129617677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.011774 0.000073 0.013875 Ang= -2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679263236 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176451 -0.001074882 0.001803700 2 6 0.001305952 0.001031321 0.002098014 3 6 -0.001294680 -0.000459933 -0.001280099 4 6 -0.001543021 0.000808665 -0.001670196 5 1 -0.000149789 -0.000052304 0.000101357 6 1 -0.000046612 0.000004331 -0.000337529 7 1 -0.000076764 -0.000012404 -0.000029384 8 1 -0.000050239 0.000021492 -0.000033404 9 6 0.000225250 0.000013672 -0.000092979 10 1 -0.000312596 -0.000062683 0.000155133 11 1 -0.000186028 -0.000040261 -0.000170737 12 6 0.000170121 -0.000037587 0.000053922 13 1 0.000125741 -0.000088602 0.000055201 14 1 0.000023995 0.000087867 -0.000135910 15 6 -0.000007469 -0.000309322 0.000219312 16 6 0.000151744 -0.000292178 -0.000834748 17 6 0.000339670 0.000380457 -0.000125497 18 6 0.000290830 0.000221555 -0.000033932 19 8 0.000076769 -0.000040163 0.000134853 20 1 -0.000074451 -0.000120292 0.000240893 21 1 -0.000086956 0.000039125 -0.000005255 22 8 -0.000023085 -0.000077993 -0.000063103 23 8 -0.000034833 0.000060117 -0.000049612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098014 RMS 0.000593501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331736 RMS 0.000260423 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03125 0.00149 0.00224 0.00485 0.00869 Eigenvalues --- 0.01061 0.01285 0.01334 0.01606 0.01697 Eigenvalues --- 0.02016 0.02379 0.02628 0.02971 0.03294 Eigenvalues --- 0.03436 0.03620 0.03802 0.04000 0.04099 Eigenvalues --- 0.04217 0.04488 0.04705 0.04864 0.05008 Eigenvalues --- 0.05818 0.06170 0.06645 0.06815 0.07289 Eigenvalues --- 0.08097 0.09108 0.10280 0.10655 0.11050 Eigenvalues --- 0.13882 0.14834 0.15014 0.17890 0.18974 Eigenvalues --- 0.21231 0.21367 0.22193 0.23386 0.26128 Eigenvalues --- 0.28980 0.29668 0.30049 0.31357 0.31735 Eigenvalues --- 0.33452 0.33897 0.34123 0.34329 0.34348 Eigenvalues --- 0.34759 0.35944 0.36111 0.37066 0.39484 Eigenvalues --- 0.54423 0.93330 0.944381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D7 D27 1 0.57908 0.53501 -0.13368 0.13242 0.13239 D8 D71 D3 D32 D28 1 0.13181 -0.12797 -0.12784 -0.11845 0.11812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06318 -0.06841 0.00031 -0.03125 2 R2 0.00265 -0.00762 -0.00026 0.00149 3 R3 0.02194 -0.00361 -0.00010 0.00224 4 R4 -0.44866 0.57908 0.00023 0.00485 5 R5 0.06342 -0.05130 0.00015 0.00869 6 R6 0.00260 0.00044 -0.00003 0.01061 7 R7 0.02323 -0.02492 -0.00003 0.01285 8 R8 -0.48782 0.53501 0.00001 0.01334 9 R9 -0.03815 0.06401 -0.00006 0.01606 10 R10 -0.00055 0.00070 0.00004 0.01697 11 R11 -0.00059 0.00175 -0.00020 0.02016 12 R12 0.00890 0.00490 -0.00005 0.02379 13 R13 -0.00212 0.00061 0.00006 0.02628 14 R14 0.00053 0.00878 0.00003 0.02971 15 R15 0.06784 0.04673 -0.00011 0.03294 16 R16 -0.00191 0.00185 0.00017 0.03436 17 R17 0.00094 -0.00256 0.00018 0.03620 18 R18 0.01945 -0.00272 0.00009 0.03802 19 R19 -0.00287 -0.00635 -0.00003 0.04000 20 R20 -0.00212 -0.00038 0.00009 0.04099 21 R21 0.07337 -0.08468 -0.00002 0.04217 22 R22 0.01161 -0.00902 -0.00011 0.04488 23 R23 0.02021 -0.00620 0.00010 0.04705 24 R24 0.00709 -0.00246 -0.00014 0.04864 25 R25 -0.00120 0.00592 0.00025 0.05008 26 R26 -0.00214 -0.00047 0.00000 0.05818 27 A1 -0.02155 0.02979 0.00018 0.06170 28 A2 -0.02351 0.01910 0.00027 0.06645 29 A3 0.02370 -0.05571 -0.00003 0.06815 30 A4 -0.01876 0.02370 -0.00033 0.07289 31 A5 0.05471 -0.06078 0.00019 0.08097 32 A6 0.06664 -0.04770 -0.00017 0.09108 33 A7 -0.02014 0.00049 -0.00004 0.10280 34 A8 -0.02756 0.02701 -0.00005 0.10655 35 A9 0.03225 -0.06803 0.00025 0.11050 36 A10 -0.01280 0.02034 0.00009 0.13882 37 A11 0.04390 -0.00539 0.00030 0.14834 38 A12 0.06597 -0.03803 -0.00061 0.15014 39 A13 -0.02126 0.02275 -0.00030 0.17890 40 A14 0.00985 0.00038 -0.00047 0.18974 41 A15 0.02525 -0.01924 -0.00059 0.21231 42 A16 -0.02109 0.02643 -0.00004 0.21367 43 A17 0.01082 -0.00797 -0.00015 0.22193 44 A18 0.02471 -0.01916 -0.00004 0.23386 45 A19 0.00064 -0.00751 0.00004 0.26128 46 A20 0.00093 -0.00174 -0.00002 0.28980 47 A21 -0.01180 0.01549 -0.00020 0.29668 48 A22 0.01004 0.00098 -0.00034 0.30049 49 A23 -0.00684 -0.00490 0.00279 0.31357 50 A24 0.00924 -0.00317 0.00062 0.31735 51 A25 -0.06109 0.06226 0.00037 0.33452 52 A26 -0.02359 0.03107 -0.00009 0.33897 53 A27 0.01320 -0.00908 0.00037 0.34123 54 A28 -0.00175 -0.00476 0.00020 0.34329 55 A29 0.00644 -0.01025 0.00000 0.34348 56 A30 0.00496 -0.00361 0.00023 0.34759 57 A31 0.00327 -0.00650 -0.00010 0.35944 58 A32 0.00739 -0.00905 0.00008 0.36111 59 A33 -0.00697 0.00460 -0.00079 0.37066 60 A34 -0.00031 0.00505 0.00023 0.39484 61 A35 0.03150 -0.04224 0.00016 0.54423 62 A36 0.01854 0.01006 -0.00002 0.93330 63 A37 0.09961 -0.07780 -0.00018 0.94438 64 A38 -0.01056 0.01925 0.000001000.00000 65 A39 -0.01649 -0.00804 0.000001000.00000 66 A40 -0.05308 0.04573 0.000001000.00000 67 A41 0.01156 -0.03925 0.000001000.00000 68 A42 0.03966 -0.01971 0.000001000.00000 69 A43 0.10200 -0.05517 0.000001000.00000 70 A44 -0.01524 0.00814 0.000001000.00000 71 A45 -0.05847 0.04799 0.000001000.00000 72 A46 -0.00889 0.00507 0.000001000.00000 73 A47 0.00924 -0.00405 0.000001000.00000 74 A48 -0.00759 0.00675 0.000001000.00000 75 A49 -0.00160 -0.00247 0.000001000.00000 76 A50 0.01271 -0.00901 0.000001000.00000 77 A51 -0.09995 0.09637 0.000001000.00000 78 D1 -0.04488 0.05499 0.000001000.00000 79 D2 0.02267 0.04915 0.000001000.00000 80 D3 0.11536 -0.12784 0.000001000.00000 81 D4 0.18292 -0.13368 0.000001000.00000 82 D5 0.02892 -0.04350 0.000001000.00000 83 D6 0.09648 -0.04935 0.000001000.00000 84 D7 -0.11612 0.13242 0.000001000.00000 85 D8 -0.11320 0.13181 0.000001000.00000 86 D9 -0.10295 0.11682 0.000001000.00000 87 D10 0.03915 -0.04560 0.000001000.00000 88 D11 0.04207 -0.04621 0.000001000.00000 89 D12 0.05232 -0.06120 0.000001000.00000 90 D13 -0.05487 0.04359 0.000001000.00000 91 D14 -0.05195 0.04299 0.000001000.00000 92 D15 -0.04170 0.02799 0.000001000.00000 93 D16 0.00881 0.00060 0.000001000.00000 94 D17 0.01153 -0.01019 0.000001000.00000 95 D18 0.02708 -0.01814 0.000001000.00000 96 D19 0.00214 0.00759 0.000001000.00000 97 D20 0.00486 -0.00320 0.000001000.00000 98 D21 0.02040 -0.01115 0.000001000.00000 99 D22 0.01393 0.00411 0.000001000.00000 100 D23 0.01665 -0.00668 0.000001000.00000 101 D24 0.03219 -0.01463 0.000001000.00000 102 D25 0.03844 0.00538 0.000001000.00000 103 D26 -0.02592 -0.00889 0.000001000.00000 104 D27 -0.11895 0.13239 0.000001000.00000 105 D28 -0.18331 0.11812 0.000001000.00000 106 D29 -0.02826 0.05276 0.000001000.00000 107 D30 -0.09262 0.03849 0.000001000.00000 108 D31 0.08950 -0.11493 0.000001000.00000 109 D32 0.10216 -0.11845 0.000001000.00000 110 D33 0.10724 -0.11442 0.000001000.00000 111 D34 -0.06355 0.00231 0.000001000.00000 112 D35 -0.05089 -0.00121 0.000001000.00000 113 D36 -0.04581 0.00282 0.000001000.00000 114 D37 0.01867 -0.01869 0.000001000.00000 115 D38 0.03133 -0.02221 0.000001000.00000 116 D39 0.03641 -0.01818 0.000001000.00000 117 D40 -0.01139 -0.01343 0.000001000.00000 118 D41 -0.00542 -0.00585 0.000001000.00000 119 D42 -0.01792 0.01504 0.000001000.00000 120 D43 -0.00601 0.00225 0.000001000.00000 121 D44 -0.00004 0.00984 0.000001000.00000 122 D45 -0.01254 0.03073 0.000001000.00000 123 D46 -0.02020 -0.00808 0.000001000.00000 124 D47 -0.01423 -0.00050 0.000001000.00000 125 D48 -0.02673 0.02039 0.000001000.00000 126 D49 0.00668 -0.01292 0.000001000.00000 127 D50 -0.05842 -0.00871 0.000001000.00000 128 D51 0.06844 0.00417 0.000001000.00000 129 D52 0.00334 0.00837 0.000001000.00000 130 D53 0.04880 -0.04338 0.000001000.00000 131 D54 0.04196 -0.03830 0.000001000.00000 132 D55 0.02844 -0.03250 0.000001000.00000 133 D56 0.00605 -0.01315 0.000001000.00000 134 D57 -0.00013 -0.01422 0.000001000.00000 135 D58 -0.01101 0.00217 0.000001000.00000 136 D59 0.01999 -0.01138 0.000001000.00000 137 D60 0.01381 -0.01245 0.000001000.00000 138 D61 0.00294 0.00394 0.000001000.00000 139 D62 0.00600 -0.00777 0.000001000.00000 140 D63 -0.00017 -0.00884 0.000001000.00000 141 D64 -0.01105 0.00755 0.000001000.00000 142 D65 0.07642 -0.08006 0.000001000.00000 143 D66 0.04924 0.02094 0.000001000.00000 144 D67 0.01968 0.02113 0.000001000.00000 145 D68 0.18027 -0.09642 0.000001000.00000 146 D69 0.04293 -0.01061 0.000001000.00000 147 D70 0.01338 -0.01042 0.000001000.00000 148 D71 0.17397 -0.12797 0.000001000.00000 149 D72 -0.02582 -0.03866 0.000001000.00000 150 D73 -0.02031 -0.01053 0.000001000.00000 151 D74 -0.00039 0.00253 0.000001000.00000 152 D75 -0.04350 0.03752 0.000001000.00000 153 D76 0.11651 -0.08009 0.000001000.00000 154 D77 0.03828 -0.03307 0.000001000.00000 155 D78 -0.00484 0.00192 0.000001000.00000 156 D79 0.15517 -0.11569 0.000001000.00000 157 D80 -0.12287 0.07553 0.000001000.00000 158 D81 -0.16598 0.11052 0.000001000.00000 159 D82 -0.00597 -0.00709 0.000001000.00000 160 D83 -0.03681 0.03127 0.000001000.00000 161 D84 0.14163 -0.09839 0.000001000.00000 162 D85 -0.03552 0.02362 0.000001000.00000 163 D86 -0.03272 0.03692 0.000001000.00000 164 D87 -0.01169 -0.02454 0.000001000.00000 165 D88 -0.00889 -0.01124 0.000001000.00000 166 D89 -0.17563 0.09833 0.000001000.00000 167 D90 -0.17283 0.11163 0.000001000.00000 168 D91 0.02280 0.03921 0.000001000.00000 169 D92 0.02039 0.02721 0.000001000.00000 RFO step: Lambda0=3.089262255D-06 Lambda=-1.08295164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01386808 RMS(Int)= 0.00012675 Iteration 2 RMS(Cart)= 0.00014380 RMS(Int)= 0.00003748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00233 0.00000 0.00905 0.00906 2.63206 R2 2.05485 0.00003 0.00000 0.00020 0.00020 2.05504 R3 2.86297 0.00007 0.00000 -0.00136 -0.00134 2.86162 R4 4.31739 0.00049 0.00000 0.01289 0.01289 4.33027 R5 2.62323 0.00195 0.00000 0.00870 0.00872 2.63196 R6 2.05501 0.00004 0.00000 0.00005 0.00005 2.05507 R7 2.86294 0.00000 0.00000 -0.00161 -0.00158 2.86136 R8 4.34711 0.00043 0.00000 -0.02319 -0.02317 4.32394 R9 2.65335 -0.00004 0.00000 -0.00178 -0.00174 2.65161 R10 2.05538 0.00005 0.00000 0.00010 0.00010 2.05549 R11 2.05553 0.00004 0.00000 -0.00008 -0.00008 2.05545 R12 2.06700 -0.00022 0.00000 -0.00115 -0.00109 2.06591 R13 2.07474 -0.00002 0.00000 0.00003 0.00003 2.07477 R14 2.94465 0.00016 0.00000 0.00021 0.00019 2.94484 R15 7.03251 -0.00001 0.00000 0.02730 0.02723 7.05975 R16 2.07486 -0.00003 0.00000 -0.00004 -0.00004 2.07481 R17 2.06667 -0.00006 0.00000 -0.00028 -0.00028 2.06639 R18 2.79367 0.00014 0.00000 0.00243 0.00243 2.79610 R19 2.64726 -0.00015 0.00000 -0.00167 -0.00167 2.64559 R20 2.27173 -0.00009 0.00000 -0.00002 -0.00002 2.27171 R21 2.64108 -0.00019 0.00000 0.00072 0.00070 2.64178 R22 2.04176 -0.00021 0.00000 -0.00128 -0.00124 2.04052 R23 2.79696 0.00017 0.00000 -0.00121 -0.00122 2.79575 R24 2.04114 0.00001 0.00000 0.00000 0.00000 2.04114 R25 2.64539 -0.00022 0.00000 0.00046 0.00045 2.64585 R26 2.27177 -0.00008 0.00000 -0.00001 -0.00001 2.27175 A1 2.09012 -0.00013 0.00000 -0.00262 -0.00260 2.08752 A2 2.07769 0.00013 0.00000 0.00528 0.00522 2.08290 A3 1.65815 -0.00006 0.00000 -0.00394 -0.00391 1.65424 A4 2.02741 0.00001 0.00000 -0.00096 -0.00092 2.02649 A5 1.71220 0.00010 0.00000 0.00579 0.00579 1.71800 A6 1.73632 -0.00007 0.00000 -0.00567 -0.00568 1.73064 A7 2.09118 -0.00028 0.00000 -0.00530 -0.00529 2.08588 A8 2.08740 0.00013 0.00000 -0.00422 -0.00430 2.08311 A9 1.65188 -0.00007 0.00000 0.00182 0.00183 1.65370 A10 2.02286 0.00017 0.00000 0.00515 0.00516 2.02803 A11 1.71898 0.00004 0.00000 -0.00238 -0.00239 1.71658 A12 1.72166 -0.00004 0.00000 0.01066 0.01064 1.73230 A13 2.07084 -0.00017 0.00000 -0.00148 -0.00152 2.06932 A14 2.09645 0.00015 0.00000 0.00107 0.00108 2.09753 A15 2.08729 0.00003 0.00000 0.00135 0.00137 2.08866 A16 2.07006 -0.00032 0.00000 -0.00132 -0.00136 2.06870 A17 2.09837 0.00020 0.00000 -0.00045 -0.00043 2.09795 A18 2.08676 0.00012 0.00000 0.00231 0.00233 2.08909 A19 1.93248 0.00001 0.00000 0.00147 0.00157 1.93404 A20 1.86112 -0.00013 0.00000 -0.00352 -0.00345 1.85767 A21 1.96892 0.00018 0.00000 0.00114 0.00092 1.96983 A22 1.83745 0.00004 0.00000 0.00259 0.00254 1.83999 A23 1.95000 -0.00015 0.00000 -0.00139 -0.00132 1.94867 A24 1.90678 0.00004 0.00000 -0.00033 -0.00028 1.90650 A25 1.32890 -0.00001 0.00000 -0.01491 -0.01490 1.31400 A26 1.96944 0.00008 0.00000 0.00007 -0.00011 1.96933 A27 1.85526 -0.00006 0.00000 0.00256 0.00260 1.85786 A28 1.93521 0.00001 0.00000 -0.00135 -0.00128 1.93393 A29 1.90560 0.00004 0.00000 0.00061 0.00067 1.90626 A30 1.94929 -0.00008 0.00000 -0.00009 -0.00005 1.94924 A31 1.84188 0.00001 0.00000 -0.00174 -0.00177 1.84011 A32 1.88491 0.00027 0.00000 0.00142 0.00142 1.88632 A33 2.27802 -0.00017 0.00000 -0.00179 -0.00179 2.27624 A34 2.12004 -0.00011 0.00000 0.00040 0.00039 2.12043 A35 1.72999 -0.00004 0.00000 0.00272 0.00271 1.73270 A36 1.86039 0.00014 0.00000 0.00663 0.00661 1.86700 A37 1.59179 -0.00010 0.00000 -0.00247 -0.00243 1.58937 A38 1.87429 -0.00017 0.00000 -0.00224 -0.00226 1.87203 A39 2.08188 0.00003 0.00000 -0.00009 -0.00012 2.08175 A40 2.20647 0.00014 0.00000 -0.00097 -0.00095 2.20552 A41 1.87275 0.00006 0.00000 -0.00591 -0.00595 1.86680 A42 1.73471 0.00004 0.00000 0.00081 0.00080 1.73551 A43 1.58444 -0.00005 0.00000 0.00236 0.00240 1.58684 A44 1.87161 -0.00006 0.00000 0.00094 0.00095 1.87256 A45 2.20612 0.00005 0.00000 -0.00055 -0.00056 2.20557 A46 2.08030 -0.00001 0.00000 0.00105 0.00105 2.08135 A47 1.88586 0.00021 0.00000 0.00034 0.00032 1.88618 A48 2.27629 -0.00014 0.00000 0.00019 0.00020 2.27649 A49 2.12087 -0.00007 0.00000 -0.00057 -0.00057 2.12031 A50 1.89976 -0.00026 0.00000 -0.00095 -0.00095 1.89881 A51 0.68163 0.00012 0.00000 0.01007 0.01005 0.69168 D1 -2.97147 -0.00005 0.00000 0.00040 0.00037 -2.97110 D2 -0.08290 -0.00003 0.00000 0.00317 0.00315 -0.07975 D3 0.62492 -0.00008 0.00000 -0.00351 -0.00355 0.62137 D4 -2.76970 -0.00006 0.00000 -0.00075 -0.00077 -2.77047 D5 -1.18600 0.00001 0.00000 0.00424 0.00424 -1.18176 D6 1.70256 0.00003 0.00000 0.00701 0.00703 1.70959 D7 -0.61663 0.00001 0.00000 0.02570 0.02569 -0.59093 D8 1.47156 0.00007 0.00000 0.02815 0.02815 1.49971 D9 -2.81823 0.00005 0.00000 0.02684 0.02686 -2.79137 D10 2.96381 0.00002 0.00000 0.02243 0.02241 2.98622 D11 -1.23119 0.00008 0.00000 0.02488 0.02486 -1.20632 D12 0.76220 0.00006 0.00000 0.02357 0.02358 0.78578 D13 1.14935 -0.00006 0.00000 0.01914 0.01911 1.16846 D14 -3.04565 -0.00001 0.00000 0.02160 0.02156 -3.02408 D15 -1.05226 -0.00002 0.00000 0.02029 0.02028 -1.03198 D16 1.00056 0.00020 0.00000 0.01062 0.01060 1.01117 D17 2.94615 0.00017 0.00000 0.01019 0.01017 2.95632 D18 -1.24648 0.00016 0.00000 0.01183 0.01181 -1.23467 D19 3.11316 0.00008 0.00000 0.00815 0.00815 3.12131 D20 -1.22444 0.00005 0.00000 0.00773 0.00772 -1.21672 D21 0.86612 0.00003 0.00000 0.00936 0.00936 0.87548 D22 -1.10391 0.00009 0.00000 0.00727 0.00728 -1.09663 D23 0.84167 0.00006 0.00000 0.00684 0.00685 0.84852 D24 2.93223 0.00005 0.00000 0.00848 0.00849 2.94072 D25 2.96708 -0.00004 0.00000 0.00302 0.00302 2.97010 D26 0.08113 -0.00007 0.00000 -0.00131 -0.00133 0.07981 D27 -0.61493 0.00007 0.00000 -0.00683 -0.00678 -0.62171 D28 2.78231 0.00005 0.00000 -0.01116 -0.01112 2.77119 D29 1.17725 0.00001 0.00000 0.00583 0.00583 1.18308 D30 -1.70870 -0.00002 0.00000 0.00150 0.00149 -1.70722 D31 2.75610 0.00006 0.00000 0.02999 0.02998 2.78609 D32 -1.53704 0.00005 0.00000 0.03185 0.03186 -1.50518 D33 0.55613 0.00012 0.00000 0.02980 0.02979 0.58592 D34 -0.80925 0.00006 0.00000 0.01806 0.01804 -0.79121 D35 1.18079 0.00004 0.00000 0.01992 0.01992 1.20071 D36 -3.00922 0.00012 0.00000 0.01787 0.01785 -2.99137 D37 1.00374 0.00013 0.00000 0.02249 0.02254 1.02628 D38 2.99378 0.00011 0.00000 0.02435 0.02442 3.01819 D39 -1.19623 0.00019 0.00000 0.02230 0.02235 -1.17389 D40 -2.97049 -0.00017 0.00000 0.00612 0.00612 -2.96437 D41 -1.02748 -0.00032 0.00000 0.00665 0.00665 -1.02083 D42 1.21961 -0.00018 0.00000 0.00639 0.00641 1.22603 D43 1.19914 0.00013 0.00000 0.01161 0.01160 1.21073 D44 -3.14104 -0.00003 0.00000 0.01214 0.01212 -3.12892 D45 -0.89395 0.00012 0.00000 0.01187 0.01189 -0.88206 D46 -0.86031 -0.00005 0.00000 0.00418 0.00414 -0.85617 D47 1.08270 -0.00021 0.00000 0.00470 0.00467 1.08737 D48 -2.95339 -0.00006 0.00000 0.00444 0.00443 -2.94896 D49 0.00688 -0.00002 0.00000 -0.00534 -0.00533 0.00155 D50 -2.88341 -0.00005 0.00000 -0.00768 -0.00769 -2.89110 D51 2.89420 0.00002 0.00000 -0.00107 -0.00105 2.89315 D52 0.00391 -0.00001 0.00000 -0.00341 -0.00341 0.00050 D53 -0.48803 -0.00012 0.00000 -0.00062 -0.00050 -0.48853 D54 -2.49296 0.00000 0.00000 0.00138 0.00141 -2.49155 D55 1.72247 0.00001 0.00000 0.00095 0.00091 1.72338 D56 0.04010 -0.00007 0.00000 -0.03666 -0.03666 0.00344 D57 -2.01880 -0.00006 0.00000 -0.04030 -0.04028 -2.05908 D58 2.23414 -0.00005 0.00000 -0.03849 -0.03851 2.19564 D59 -2.15043 -0.00010 0.00000 -0.03842 -0.03843 -2.18885 D60 2.07386 -0.00010 0.00000 -0.04205 -0.04205 2.03181 D61 0.04361 -0.00009 0.00000 -0.04025 -0.04027 0.00334 D62 2.10679 -0.00009 0.00000 -0.04058 -0.04060 2.06619 D63 0.04789 -0.00008 0.00000 -0.04422 -0.04422 0.00367 D64 -1.98236 -0.00007 0.00000 -0.04241 -0.04244 -2.02480 D65 -1.69344 -0.00010 0.00000 0.01861 0.01859 -1.67484 D66 1.85372 0.00011 0.00000 0.00877 0.00875 1.86247 D67 -0.07822 0.00003 0.00000 0.00114 0.00115 -0.07707 D68 -2.74400 -0.00002 0.00000 0.00745 0.00746 -2.73654 D69 -1.26529 0.00006 0.00000 0.00745 0.00742 -1.25786 D70 3.08595 -0.00002 0.00000 -0.00018 -0.00017 3.08578 D71 0.42017 -0.00007 0.00000 0.00613 0.00614 0.42631 D72 0.12181 0.00001 0.00000 0.00253 0.00252 0.12433 D73 -3.03991 0.00005 0.00000 0.00368 0.00366 -3.03625 D74 0.01563 0.00004 0.00000 -0.01020 -0.01019 0.00544 D75 -1.83435 -0.00001 0.00000 -0.00907 -0.00904 -1.84339 D76 1.83644 0.00004 0.00000 -0.01227 -0.01225 1.82419 D77 1.85634 -0.00002 0.00000 -0.00533 -0.00537 1.85098 D78 0.00636 -0.00007 0.00000 -0.00420 -0.00421 0.00215 D79 -2.60604 -0.00002 0.00000 -0.00741 -0.00742 -2.61346 D80 -1.80483 -0.00002 0.00000 -0.01196 -0.01201 -1.81684 D81 2.62837 -0.00006 0.00000 -0.01083 -0.01085 2.61752 D82 0.01597 -0.00001 0.00000 -0.01403 -0.01406 0.00191 D83 -1.22089 -0.00006 0.00000 -0.00207 -0.00218 -1.22307 D84 2.49499 -0.00002 0.00000 0.00585 0.00575 2.50074 D85 -1.87882 0.00002 0.00000 0.01162 0.01168 -1.86714 D86 1.24272 -0.00002 0.00000 0.00933 0.00936 1.25208 D87 0.06766 0.00008 0.00000 0.00580 0.00580 0.07346 D88 -3.09399 0.00004 0.00000 0.00350 0.00349 -3.09050 D89 2.72511 0.00006 0.00000 0.00815 0.00817 2.73328 D90 -0.43654 0.00001 0.00000 0.00586 0.00585 -0.43068 D91 -0.11794 -0.00004 0.00000 -0.00506 -0.00505 -0.12299 D92 3.04157 0.00000 0.00000 -0.00302 -0.00300 3.03857 Item Value Threshold Converged? Maximum Force 0.002332 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.068777 0.001800 NO RMS Displacement 0.013868 0.001200 NO Predicted change in Energy=-5.427567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330264 -1.475431 0.113179 2 6 0 -1.192669 1.254401 0.039234 3 6 0 -2.168217 0.616117 -0.722811 4 6 0 -2.238390 -0.784808 -0.685765 5 1 0 -1.261084 -2.557922 0.035423 6 1 0 -1.017240 2.318864 -0.097826 7 1 0 -2.697997 1.161392 -1.500716 8 1 0 -2.821516 -1.315128 -1.435302 9 6 0 -0.813463 0.682804 1.389114 10 1 0 0.169753 1.044359 1.701717 11 1 0 -1.522974 1.102177 2.114475 12 6 0 -0.894422 -0.872835 1.432286 13 1 0 -1.644273 -1.175281 2.175072 14 1 0 0.045776 -1.317096 1.770475 15 6 0 1.678776 0.879687 -0.322336 16 6 0 0.561768 0.466085 -1.200141 17 6 0 0.496309 -0.929724 -1.158325 18 6 0 1.569939 -1.393310 -0.252143 19 8 0 2.188451 -0.265572 0.301019 20 1 0 0.283034 1.095494 -2.032071 21 1 0 0.159074 -1.579203 -1.952752 22 8 0 2.129775 1.970911 -0.096585 23 8 0 1.913972 -2.506569 0.043632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734298 0.000000 3 C 2.403252 1.392771 0.000000 4 C 1.392826 2.403648 1.403171 0.000000 5 H 1.087483 3.812939 3.387084 2.149226 0.000000 6 H 3.813029 1.087494 2.148186 3.386689 4.884697 7 H 3.380560 2.155483 1.087717 2.159416 4.272908 8 H 2.155766 3.380810 2.159664 1.087696 2.478411 9 C 2.559897 1.514165 2.509986 2.913661 3.540501 10 H 3.335093 2.159667 3.395265 3.852930 4.219035 11 H 3.269004 2.106870 2.950048 3.451648 4.217508 12 C 1.514306 2.560210 2.912726 2.510007 2.219276 13 H 2.107153 3.266359 3.446933 2.947852 2.576166 14 H 2.159904 3.338194 3.854290 3.396153 2.501587 15 C 3.845852 2.918277 3.876752 4.271629 4.537392 16 C 3.012322 2.288131 2.775459 3.109694 3.740859 17 C 2.291482 3.009517 3.111108 2.779009 2.676658 18 C 2.924275 3.837614 4.270028 3.880937 3.074688 19 O 3.725641 3.716292 4.561377 4.565114 4.150266 20 H 3.716785 2.548187 2.820035 3.421353 4.472838 21 H 2.548915 3.718135 3.427604 2.825625 2.632030 22 O 4.888062 3.401540 4.549765 5.198267 5.659124 23 O 3.404871 4.878128 5.196428 4.553963 3.175481 6 7 8 9 10 6 H 0.000000 7 H 2.476447 0.000000 8 H 4.272020 2.480461 0.000000 9 C 2.220183 3.483049 4.000166 0.000000 10 H 2.504331 4.300379 4.935155 1.093232 0.000000 11 H 2.574951 3.801814 4.486702 1.097920 1.743283 12 C 3.541648 3.999183 3.483156 1.558342 2.209229 13 H 4.215244 4.481271 3.800034 2.181846 2.905435 14 H 4.223832 4.936789 4.300973 2.209825 2.365706 15 C 3.064333 4.541375 5.129185 3.029700 2.530031 16 C 2.672294 3.346620 3.830748 2.939808 2.984771 17 C 3.737487 3.833222 3.351599 3.287126 3.490484 18 C 4.527422 5.128423 4.548720 3.561542 3.423495 19 O 4.137009 5.399987 5.405197 3.330895 2.784424 20 H 2.632233 3.028734 3.975608 3.616231 3.735856 21 H 4.474304 3.984728 3.036678 4.150972 4.498704 22 O 3.166193 5.092572 6.091428 3.539657 2.816749 23 O 5.647727 6.091733 5.102119 4.406963 4.289596 11 12 13 14 15 11 H 0.000000 12 C 2.182002 0.000000 13 H 2.281490 1.097944 0.000000 14 H 2.903824 1.093486 1.743581 0.000000 15 C 4.029733 3.573707 4.637089 3.445636 0.000000 16 C 3.967044 3.292851 4.353477 3.502933 1.479634 17 C 4.349407 2.940856 3.969121 2.988462 2.317558 18 C 4.625413 3.030061 4.033617 2.533745 2.276684 19 O 4.351326 3.339557 4.362272 2.802867 1.399985 20 H 4.522782 4.154815 5.154705 4.509572 2.217625 21 H 5.153777 3.614871 4.522626 3.734160 3.318718 22 O 4.357300 4.423811 5.413168 4.317402 1.202137 23 O 5.396669 3.533344 4.356199 2.808379 3.414086 16 17 18 19 20 16 C 0.000000 17 C 1.397968 0.000000 18 C 2.317857 1.479446 0.000000 19 O 2.331287 2.331122 1.400121 0.000000 20 H 1.079794 2.215948 3.319400 3.305514 0.000000 21 H 2.216256 1.080123 2.217469 3.305069 2.678742 22 O 2.437413 3.494164 3.414030 2.272309 2.814767 23 O 3.494581 2.437398 1.202159 2.272368 4.465798 21 22 23 21 H 0.000000 22 O 4.464563 0.000000 23 O 2.815176 4.484870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418177 -1.363957 0.093378 2 6 0 -1.402503 1.370260 0.107325 3 6 0 -2.329547 0.713942 -0.698682 4 6 0 -2.337130 -0.689185 -0.706730 5 1 0 -1.298236 -2.439257 -0.015993 6 1 0 -1.272170 2.445312 0.007727 7 1 0 -2.864582 1.259735 -1.472617 8 1 0 -2.877455 -1.220651 -1.486906 9 6 0 -1.030420 0.773183 1.448127 10 1 0 -0.072379 1.167913 1.796700 11 1 0 -1.775431 1.137162 2.167784 12 6 0 -1.041922 -0.785101 1.441146 13 1 0 -1.794978 -1.144208 2.154888 14 1 0 -0.090997 -1.197709 1.789296 15 6 0 1.490826 1.135370 -0.192367 16 6 0 0.415127 0.700810 -1.110706 17 6 0 0.411905 -0.697152 -1.113710 18 6 0 1.483291 -1.141300 -0.195219 19 8 0 2.036650 -0.005455 0.408095 20 1 0 0.128303 1.343503 -1.929627 21 1 0 0.123622 -1.335228 -1.936155 22 8 0 1.886423 2.237784 0.078403 23 8 0 1.870126 -2.247054 0.074694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959699 0.8570644 0.6603527 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0709125305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003741 0.000074 -0.004903 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679306581 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523208 0.000360066 -0.000808069 2 6 -0.000592757 -0.000314173 -0.000974607 3 6 0.000435649 0.000161844 0.000531351 4 6 0.000658546 -0.000304600 0.000784638 5 1 0.000024292 0.000014947 -0.000022153 6 1 0.000096035 -0.000013459 0.000167852 7 1 0.000068376 0.000013875 0.000003009 8 1 0.000056937 -0.000007328 -0.000002019 9 6 -0.000080948 -0.000021921 0.000056216 10 1 0.000155108 0.000112151 0.000090263 11 1 0.000000597 -0.000026811 0.000025985 12 6 -0.000068704 0.000062192 -0.000055804 13 1 -0.000001642 -0.000002256 0.000008823 14 1 0.000041317 -0.000013616 -0.000015133 15 6 -0.000025525 0.000224635 -0.000078883 16 6 0.000013771 0.000011796 0.000409793 17 6 -0.000191404 -0.000258388 0.000055910 18 6 -0.000164119 -0.000156966 0.000064439 19 8 -0.000031621 0.000015921 -0.000087997 20 1 0.000065253 0.000143158 -0.000193140 21 1 0.000044565 -0.000009518 -0.000000985 22 8 -0.000018416 0.000021141 0.000054537 23 8 0.000037900 -0.000012690 -0.000014027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974607 RMS 0.000260451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989143 RMS 0.000112518 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 31 32 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03171 0.00101 0.00205 0.00483 0.00910 Eigenvalues --- 0.01086 0.01240 0.01332 0.01572 0.01721 Eigenvalues --- 0.02103 0.02377 0.02624 0.02957 0.03287 Eigenvalues --- 0.03460 0.03616 0.03810 0.03996 0.04102 Eigenvalues --- 0.04215 0.04478 0.04659 0.04880 0.05054 Eigenvalues --- 0.05819 0.06180 0.06692 0.06817 0.07354 Eigenvalues --- 0.08118 0.09126 0.10291 0.10674 0.11069 Eigenvalues --- 0.13891 0.14842 0.15106 0.17909 0.19048 Eigenvalues --- 0.21274 0.21365 0.22193 0.23399 0.26134 Eigenvalues --- 0.29006 0.29673 0.30065 0.31701 0.32371 Eigenvalues --- 0.33479 0.33898 0.34145 0.34338 0.34348 Eigenvalues --- 0.34768 0.35947 0.36114 0.37167 0.39493 Eigenvalues --- 0.54441 0.93330 0.944401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D27 D71 1 0.56425 0.54984 -0.13656 0.13100 -0.12523 D3 D7 D8 D32 D28 1 -0.12509 0.12331 0.12325 -0.12318 0.12157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06112 -0.06012 -0.00014 -0.03171 2 R2 0.00261 -0.00749 -0.00006 0.00101 3 R3 0.02274 -0.00533 -0.00003 0.00205 4 R4 -0.45257 0.56425 0.00002 0.00483 5 R5 0.06163 -0.04641 -0.00004 0.00910 6 R6 0.00260 0.00045 0.00003 0.01086 7 R7 0.02382 -0.02764 -0.00002 0.01240 8 R8 -0.48304 0.54984 -0.00003 0.01332 9 R9 -0.03773 0.06479 0.00002 0.01572 10 R10 -0.00058 0.00101 -0.00003 0.01721 11 R11 -0.00057 0.00194 0.00010 0.02103 12 R12 0.00981 0.00310 0.00003 0.02377 13 R13 -0.00214 0.00068 -0.00003 0.02624 14 R14 0.00057 0.00975 0.00000 0.02957 15 R15 0.06009 0.04763 0.00005 0.03287 16 R16 -0.00191 0.00164 -0.00008 0.03460 17 R17 0.00102 -0.00266 -0.00007 0.03616 18 R18 0.01899 -0.00285 -0.00006 0.03810 19 R19 -0.00233 -0.00561 0.00001 0.03996 20 R20 -0.00213 -0.00033 -0.00003 0.04102 21 R21 0.07317 -0.08793 0.00002 0.04215 22 R22 0.01248 -0.01119 0.00004 0.04478 23 R23 0.02045 -0.00429 0.00003 0.04659 24 R24 0.00711 -0.00238 0.00005 0.04880 25 R25 -0.00127 0.00324 -0.00013 0.05054 26 R26 -0.00214 -0.00039 0.00001 0.05819 27 A1 -0.02063 0.02865 -0.00007 0.06180 28 A2 -0.02448 0.01819 -0.00013 0.06692 29 A3 0.02467 -0.05514 0.00001 0.06817 30 A4 -0.01865 0.02454 0.00019 0.07354 31 A5 0.05347 -0.06827 -0.00013 0.08118 32 A6 0.06809 -0.03966 0.00009 0.09126 33 A7 -0.01913 -0.00077 0.00003 0.10291 34 A8 -0.02737 0.02965 -0.00004 0.10674 35 A9 0.03206 -0.07085 -0.00013 0.11069 36 A10 -0.01482 0.02227 -0.00006 0.13891 37 A11 0.04486 -0.00537 -0.00010 0.14842 38 A12 0.06347 -0.04029 0.00030 0.15106 39 A13 -0.02072 0.02115 0.00011 0.17909 40 A14 0.00937 0.00176 0.00026 0.19048 41 A15 0.02480 -0.02015 0.00024 0.21274 42 A16 -0.02078 0.02424 0.00002 0.21365 43 A17 0.01090 -0.00683 0.00005 0.22193 44 A18 0.02413 -0.01936 0.00001 0.23399 45 A19 0.00071 -0.00868 0.00001 0.26134 46 A20 0.00202 -0.00215 0.00009 0.29006 47 A21 -0.01267 0.01701 0.00007 0.29673 48 A22 0.00911 0.00061 0.00011 0.30065 49 A23 -0.00634 -0.00449 0.00013 0.31701 50 A24 0.00941 -0.00328 -0.00112 0.32371 51 A25 -0.05700 0.06570 -0.00025 0.33479 52 A26 -0.02288 0.02923 0.00005 0.33898 53 A27 0.01243 -0.00879 -0.00022 0.34145 54 A28 -0.00174 -0.00347 -0.00014 0.34338 55 A29 0.00613 -0.00918 -0.00003 0.34348 56 A30 0.00471 -0.00418 -0.00014 0.34768 57 A31 0.00385 -0.00659 0.00007 0.35947 58 A32 0.00716 -0.00788 -0.00004 0.36114 59 A33 -0.00659 0.00450 0.00050 0.37167 60 A34 -0.00046 0.00394 -0.00008 0.39493 61 A35 0.03098 -0.04513 -0.00001 0.54441 62 A36 0.01702 0.00910 0.00000 0.93330 63 A37 0.10080 -0.07443 0.00006 0.94440 64 A38 -0.01029 0.01880 0.000001000.00000 65 A39 -0.01702 -0.00863 0.000001000.00000 66 A40 -0.05351 0.04741 0.000001000.00000 67 A41 0.01313 -0.03768 0.000001000.00000 68 A42 0.03922 -0.02414 0.000001000.00000 69 A43 0.10180 -0.05518 0.000001000.00000 70 A44 -0.01508 0.00822 0.000001000.00000 71 A45 -0.05833 0.04778 0.000001000.00000 72 A46 -0.00931 0.00622 0.000001000.00000 73 A47 0.00896 -0.00315 0.000001000.00000 74 A48 -0.00756 0.00489 0.000001000.00000 75 A49 -0.00134 -0.00149 0.000001000.00000 76 A50 0.01302 -0.01038 0.000001000.00000 77 A51 -0.10253 0.09653 0.000001000.00000 78 D1 -0.04507 0.05707 0.000001000.00000 79 D2 0.02211 0.04561 0.000001000.00000 80 D3 0.11681 -0.12509 0.000001000.00000 81 D4 0.18399 -0.13656 0.000001000.00000 82 D5 0.02791 -0.04982 0.000001000.00000 83 D6 0.09508 -0.06128 0.000001000.00000 84 D7 -0.12292 0.12331 0.000001000.00000 85 D8 -0.12055 0.12325 0.000001000.00000 86 D9 -0.11005 0.10894 0.000001000.00000 87 D10 0.03389 -0.05377 0.000001000.00000 88 D11 0.03627 -0.05383 0.000001000.00000 89 D12 0.04676 -0.06814 0.000001000.00000 90 D13 -0.05942 0.03934 0.000001000.00000 91 D14 -0.05704 0.03927 0.000001000.00000 92 D15 -0.04654 0.02497 0.000001000.00000 93 D16 0.00568 0.00575 0.000001000.00000 94 D17 0.00862 -0.00605 0.000001000.00000 95 D18 0.02404 -0.01354 0.000001000.00000 96 D19 -0.00007 0.01021 0.000001000.00000 97 D20 0.00286 -0.00159 0.000001000.00000 98 D21 0.01829 -0.00908 0.000001000.00000 99 D22 0.01191 0.00775 0.000001000.00000 100 D23 0.01484 -0.00405 0.000001000.00000 101 D24 0.03027 -0.01154 0.000001000.00000 102 D25 0.03756 -0.00070 0.000001000.00000 103 D26 -0.02594 -0.01013 0.000001000.00000 104 D27 -0.11730 0.13100 0.000001000.00000 105 D28 -0.18080 0.12157 0.000001000.00000 106 D29 -0.03000 0.04808 0.000001000.00000 107 D30 -0.09350 0.03865 0.000001000.00000 108 D31 0.08251 -0.11844 0.000001000.00000 109 D32 0.09470 -0.12318 0.000001000.00000 110 D33 0.10025 -0.11874 0.000001000.00000 111 D34 -0.06830 0.00311 0.000001000.00000 112 D35 -0.05611 -0.00163 0.000001000.00000 113 D36 -0.05056 0.00282 0.000001000.00000 114 D37 0.01386 -0.01866 0.000001000.00000 115 D38 0.02606 -0.02340 0.000001000.00000 116 D39 0.03161 -0.01896 0.000001000.00000 117 D40 -0.01335 -0.01051 0.000001000.00000 118 D41 -0.00738 -0.00508 0.000001000.00000 119 D42 -0.01963 0.01832 0.000001000.00000 120 D43 -0.00903 0.00689 0.000001000.00000 121 D44 -0.00306 0.01232 0.000001000.00000 122 D45 -0.01531 0.03572 0.000001000.00000 123 D46 -0.02162 -0.00468 0.000001000.00000 124 D47 -0.01565 0.00075 0.000001000.00000 125 D48 -0.02790 0.02415 0.000001000.00000 126 D49 0.00820 -0.01116 0.000001000.00000 127 D50 -0.05673 -0.00156 0.000001000.00000 128 D51 0.06914 0.00141 0.000001000.00000 129 D52 0.00421 0.01101 0.000001000.00000 130 D53 0.04976 -0.04721 0.000001000.00000 131 D54 0.04208 -0.04087 0.000001000.00000 132 D55 0.02867 -0.03493 0.000001000.00000 133 D56 0.01523 -0.00417 0.000001000.00000 134 D57 0.00983 -0.00523 0.000001000.00000 135 D58 -0.00140 0.01093 0.000001000.00000 136 D59 0.02938 -0.00236 0.000001000.00000 137 D60 0.02398 -0.00342 0.000001000.00000 138 D61 0.01274 0.01274 0.000001000.00000 139 D62 0.01615 0.00153 0.000001000.00000 140 D63 0.01075 0.00047 0.000001000.00000 141 D64 -0.00049 0.01663 0.000001000.00000 142 D65 0.07229 -0.07408 0.000001000.00000 143 D66 0.04742 0.02056 0.000001000.00000 144 D67 0.01966 0.02299 0.000001000.00000 145 D68 0.17941 -0.09472 0.000001000.00000 146 D69 0.04126 -0.00995 0.000001000.00000 147 D70 0.01351 -0.00753 0.000001000.00000 148 D71 0.17326 -0.12523 0.000001000.00000 149 D72 -0.02663 -0.04012 0.000001000.00000 150 D73 -0.02124 -0.01285 0.000001000.00000 151 D74 0.00181 0.00048 0.000001000.00000 152 D75 -0.04152 0.03975 0.000001000.00000 153 D76 0.11989 -0.08101 0.000001000.00000 154 D77 0.03938 -0.03885 0.000001000.00000 155 D78 -0.00395 0.00041 0.000001000.00000 156 D79 0.15746 -0.12034 0.000001000.00000 157 D80 -0.12059 0.06871 0.000001000.00000 158 D81 -0.16392 0.10797 0.000001000.00000 159 D82 -0.00251 -0.01279 0.000001000.00000 160 D83 -0.03785 0.03684 0.000001000.00000 161 D84 0.13928 -0.09210 0.000001000.00000 162 D85 -0.03847 0.02440 0.000001000.00000 163 D86 -0.03524 0.03812 0.000001000.00000 164 D87 -0.01306 -0.02380 0.000001000.00000 165 D88 -0.00982 -0.01009 0.000001000.00000 166 D89 -0.17817 0.10153 0.000001000.00000 167 D90 -0.17494 0.11525 0.000001000.00000 168 D91 0.02407 0.03986 0.000001000.00000 169 D92 0.02130 0.02751 0.000001000.00000 RFO step: Lambda0=6.017643501D-07 Lambda=-1.34094037D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00548011 RMS(Int)= 0.00001609 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 -0.00099 0.00000 -0.00441 -0.00441 2.62765 R2 2.05504 -0.00001 0.00000 -0.00008 -0.00008 2.05497 R3 2.86162 -0.00002 0.00000 0.00047 0.00047 2.86210 R4 4.33027 -0.00023 0.00000 0.00703 0.00703 4.33731 R5 2.63196 -0.00077 0.00000 -0.00346 -0.00346 2.62849 R6 2.05507 -0.00002 0.00000 -0.00007 -0.00007 2.05500 R7 2.86136 0.00003 0.00000 0.00132 0.00132 2.86268 R8 4.32394 -0.00016 0.00000 -0.00155 -0.00156 4.32238 R9 2.65161 0.00005 0.00000 0.00070 0.00071 2.65232 R10 2.05549 -0.00003 0.00000 -0.00007 -0.00007 2.05542 R11 2.05545 -0.00003 0.00000 0.00000 0.00000 2.05545 R12 2.06591 0.00015 0.00000 0.00079 0.00080 2.06671 R13 2.07477 0.00001 0.00000 -0.00001 -0.00001 2.07476 R14 2.94484 -0.00004 0.00000 -0.00008 -0.00009 2.94475 R15 7.05975 0.00006 0.00000 0.00308 0.00308 7.06283 R16 2.07481 0.00001 0.00000 0.00002 0.00002 2.07483 R17 2.06639 0.00004 0.00000 0.00009 0.00009 2.06647 R18 2.79610 -0.00009 0.00000 0.00009 0.00009 2.79619 R19 2.64559 0.00009 0.00000 -0.00014 -0.00014 2.64545 R20 2.27171 0.00002 0.00000 -0.00002 -0.00002 2.27169 R21 2.64178 0.00016 0.00000 0.00010 0.00009 2.64187 R22 2.04052 0.00016 0.00000 0.00101 0.00102 2.04153 R23 2.79575 -0.00008 0.00000 -0.00074 -0.00074 2.79500 R24 2.04114 -0.00001 0.00000 -0.00007 -0.00007 2.04107 R25 2.64585 0.00012 0.00000 0.00087 0.00087 2.64671 R26 2.27175 0.00002 0.00000 -0.00005 -0.00005 2.27171 A1 2.08752 0.00007 0.00000 0.00085 0.00085 2.08837 A2 2.08290 -0.00008 0.00000 0.00072 0.00071 2.08361 A3 1.65424 0.00005 0.00000 -0.00104 -0.00104 1.65320 A4 2.02649 0.00002 0.00000 0.00013 0.00013 2.02662 A5 1.71800 -0.00004 0.00000 0.00008 0.00008 1.71808 A6 1.73064 0.00000 0.00000 -0.00291 -0.00291 1.72773 A7 2.08588 0.00016 0.00000 0.00292 0.00292 2.08881 A8 2.08311 -0.00007 0.00000 -0.00162 -0.00163 2.08148 A9 1.65370 0.00004 0.00000 0.00191 0.00190 1.65561 A10 2.02803 -0.00009 0.00000 -0.00226 -0.00226 2.02577 A11 1.71658 -0.00001 0.00000 0.00023 0.00023 1.71681 A12 1.73230 -0.00001 0.00000 0.00011 0.00011 1.73241 A13 2.06932 0.00006 0.00000 0.00014 0.00014 2.06946 A14 2.09753 -0.00007 0.00000 0.00005 0.00005 2.09758 A15 2.08866 0.00001 0.00000 -0.00036 -0.00036 2.08830 A16 2.06870 0.00017 0.00000 0.00169 0.00169 2.07039 A17 2.09795 -0.00012 0.00000 -0.00089 -0.00088 2.09706 A18 2.08909 -0.00006 0.00000 -0.00106 -0.00106 2.08803 A19 1.93404 0.00000 0.00000 0.00022 0.00022 1.93426 A20 1.85767 0.00005 0.00000 -0.00026 -0.00026 1.85741 A21 1.96983 -0.00008 0.00000 -0.00019 -0.00021 1.96963 A22 1.83999 -0.00001 0.00000 0.00018 0.00017 1.84017 A23 1.94867 0.00007 0.00000 0.00028 0.00028 1.94896 A24 1.90650 -0.00002 0.00000 -0.00023 -0.00023 1.90627 A25 1.31400 -0.00001 0.00000 -0.00153 -0.00153 1.31246 A26 1.96933 0.00000 0.00000 0.00042 0.00040 1.96973 A27 1.85786 0.00001 0.00000 0.00034 0.00035 1.85820 A28 1.93393 -0.00002 0.00000 -0.00025 -0.00024 1.93369 A29 1.90626 -0.00003 0.00000 0.00013 0.00014 1.90640 A30 1.94924 0.00003 0.00000 -0.00003 -0.00002 1.94921 A31 1.84011 0.00000 0.00000 -0.00066 -0.00066 1.83945 A32 1.88632 -0.00015 0.00000 -0.00055 -0.00055 1.88577 A33 2.27624 0.00009 0.00000 0.00019 0.00019 2.27643 A34 2.12043 0.00006 0.00000 0.00035 0.00035 2.12079 A35 1.73270 0.00000 0.00000 0.00115 0.00115 1.73384 A36 1.86700 -0.00005 0.00000 0.00180 0.00179 1.86879 A37 1.58937 0.00003 0.00000 -0.00008 -0.00007 1.58930 A38 1.87203 0.00009 0.00000 0.00038 0.00038 1.87242 A39 2.08175 -0.00002 0.00000 -0.00136 -0.00137 2.08038 A40 2.20552 -0.00006 0.00000 -0.00054 -0.00053 2.20499 A41 1.86680 -0.00002 0.00000 -0.00190 -0.00191 1.86489 A42 1.73551 -0.00002 0.00000 -0.00236 -0.00236 1.73315 A43 1.58684 0.00004 0.00000 0.00113 0.00114 1.58798 A44 1.87256 0.00002 0.00000 0.00020 0.00020 1.87276 A45 2.20557 -0.00002 0.00000 0.00087 0.00086 2.20643 A46 2.08135 0.00000 0.00000 0.00042 0.00042 2.08177 A47 1.88618 -0.00011 0.00000 -0.00041 -0.00041 1.88578 A48 2.27649 0.00007 0.00000 0.00070 0.00070 2.27719 A49 2.12031 0.00004 0.00000 -0.00026 -0.00026 2.12004 A50 1.89881 0.00015 0.00000 0.00056 0.00056 1.89937 A51 0.69168 -0.00005 0.00000 0.00354 0.00354 0.69522 D1 -2.97110 0.00002 0.00000 0.00177 0.00177 -2.96933 D2 -0.07975 -0.00001 0.00000 0.00046 0.00046 -0.07929 D3 0.62137 0.00002 0.00000 -0.00244 -0.00244 0.61893 D4 -2.77047 -0.00001 0.00000 -0.00375 -0.00375 -2.77422 D5 -1.18176 0.00002 0.00000 0.00142 0.00142 -1.18033 D6 1.70959 -0.00001 0.00000 0.00011 0.00011 1.70970 D7 -0.59093 0.00003 0.00000 0.00987 0.00987 -0.58106 D8 1.49971 0.00001 0.00000 0.01050 0.01050 1.51021 D9 -2.79137 0.00001 0.00000 0.00978 0.00979 -2.78158 D10 2.98622 0.00002 0.00000 0.00563 0.00563 2.99184 D11 -1.20632 -0.00001 0.00000 0.00625 0.00625 -1.20007 D12 0.78578 0.00000 0.00000 0.00554 0.00554 0.79132 D13 1.16846 0.00006 0.00000 0.00709 0.00708 1.17554 D14 -3.02408 0.00004 0.00000 0.00772 0.00771 -3.01637 D15 -1.03198 0.00004 0.00000 0.00700 0.00700 -1.02498 D16 1.01117 -0.00009 0.00000 0.00491 0.00491 1.01607 D17 2.95632 -0.00009 0.00000 0.00364 0.00364 2.95995 D18 -1.23467 -0.00008 0.00000 0.00403 0.00402 -1.23064 D19 3.12131 -0.00002 0.00000 0.00557 0.00557 3.12688 D20 -1.21672 -0.00002 0.00000 0.00429 0.00429 -1.21243 D21 0.87548 -0.00001 0.00000 0.00469 0.00468 0.88016 D22 -1.09663 -0.00002 0.00000 0.00498 0.00498 -1.09165 D23 0.84852 -0.00001 0.00000 0.00371 0.00371 0.85223 D24 2.94072 0.00000 0.00000 0.00410 0.00410 2.94482 D25 2.97010 0.00002 0.00000 0.00250 0.00250 2.97260 D26 0.07981 0.00004 0.00000 0.00333 0.00333 0.08314 D27 -0.62171 -0.00002 0.00000 -0.00043 -0.00043 -0.62214 D28 2.77119 0.00000 0.00000 0.00040 0.00040 2.77158 D29 1.18308 -0.00002 0.00000 0.00048 0.00048 1.18355 D30 -1.70722 -0.00001 0.00000 0.00131 0.00130 -1.70591 D31 2.78609 -0.00001 0.00000 0.00780 0.00780 2.79388 D32 -1.50518 0.00001 0.00000 0.00797 0.00797 -1.49721 D33 0.58592 -0.00003 0.00000 0.00740 0.00740 0.59332 D34 -0.79121 0.00001 0.00000 0.00626 0.00627 -0.78494 D35 1.20071 0.00002 0.00000 0.00643 0.00644 1.20715 D36 -2.99137 -0.00001 0.00000 0.00587 0.00587 -2.98551 D37 1.02628 -0.00003 0.00000 0.00593 0.00593 1.03221 D38 3.01819 -0.00002 0.00000 0.00610 0.00610 3.02430 D39 -1.17389 -0.00006 0.00000 0.00553 0.00553 -1.16835 D40 -2.96437 0.00009 0.00000 0.00580 0.00580 -2.95856 D41 -1.02083 0.00017 0.00000 0.00720 0.00720 -1.01363 D42 1.22603 0.00011 0.00000 0.00707 0.00708 1.23311 D43 1.21073 -0.00008 0.00000 0.00234 0.00234 1.21307 D44 -3.12892 0.00001 0.00000 0.00373 0.00373 -3.12519 D45 -0.88206 -0.00006 0.00000 0.00361 0.00362 -0.87845 D46 -0.85617 0.00002 0.00000 0.00460 0.00460 -0.85156 D47 1.08737 0.00011 0.00000 0.00600 0.00600 1.09337 D48 -2.94896 0.00004 0.00000 0.00588 0.00588 -2.94308 D49 0.00155 -0.00001 0.00000 -0.00203 -0.00203 -0.00048 D50 -2.89110 0.00003 0.00000 -0.00075 -0.00075 -2.89184 D51 2.89315 -0.00004 0.00000 -0.00279 -0.00279 2.89036 D52 0.00050 0.00000 0.00000 -0.00151 -0.00151 -0.00101 D53 -0.48853 0.00004 0.00000 -0.00106 -0.00106 -0.48960 D54 -2.49155 -0.00001 0.00000 -0.00095 -0.00096 -2.49251 D55 1.72338 -0.00002 0.00000 -0.00093 -0.00094 1.72243 D56 0.00344 0.00000 0.00000 -0.01130 -0.01130 -0.00786 D57 -2.05908 0.00000 0.00000 -0.01207 -0.01207 -2.07116 D58 2.19564 -0.00001 0.00000 -0.01133 -0.01133 2.18430 D59 -2.18885 0.00001 0.00000 -0.01167 -0.01166 -2.20052 D60 2.03181 0.00001 0.00000 -0.01244 -0.01244 2.01937 D61 0.00334 0.00000 0.00000 -0.01170 -0.01170 -0.00835 D62 2.06619 0.00000 0.00000 -0.01190 -0.01190 2.05429 D63 0.00367 0.00000 0.00000 -0.01268 -0.01268 -0.00901 D64 -2.02480 -0.00001 0.00000 -0.01193 -0.01194 -2.03673 D65 -1.67484 0.00008 0.00000 0.01113 0.01112 -1.66372 D66 1.86247 -0.00002 0.00000 0.00456 0.00456 1.86703 D67 -0.07707 0.00001 0.00000 0.00203 0.00204 -0.07504 D68 -2.73654 0.00001 0.00000 0.00483 0.00483 -2.73171 D69 -1.25786 0.00000 0.00000 0.00483 0.00483 -1.25304 D70 3.08578 0.00003 0.00000 0.00230 0.00231 3.08809 D71 0.42631 0.00003 0.00000 0.00510 0.00510 0.43141 D72 0.12433 -0.00002 0.00000 -0.00173 -0.00173 0.12259 D73 -3.03625 -0.00004 0.00000 -0.00197 -0.00198 -3.03822 D74 0.00544 -0.00004 0.00000 -0.00704 -0.00704 -0.00160 D75 -1.84339 -0.00001 0.00000 -0.00369 -0.00369 -1.84707 D76 1.82419 -0.00002 0.00000 -0.00669 -0.00668 1.81750 D77 1.85098 -0.00002 0.00000 -0.00486 -0.00486 1.84611 D78 0.00215 0.00001 0.00000 -0.00151 -0.00151 0.00064 D79 -2.61346 0.00000 0.00000 -0.00450 -0.00451 -2.61797 D80 -1.81684 0.00000 0.00000 -0.00818 -0.00818 -1.82502 D81 2.61752 0.00003 0.00000 -0.00483 -0.00483 2.61269 D82 0.00191 0.00002 0.00000 -0.00782 -0.00783 -0.00591 D83 -1.22307 0.00008 0.00000 0.00278 0.00276 -1.22031 D84 2.50074 0.00003 0.00000 0.00596 0.00593 2.50668 D85 -1.86714 0.00000 0.00000 0.00342 0.00343 -1.86371 D86 1.25208 0.00004 0.00000 0.00506 0.00507 1.25715 D87 0.07346 -0.00003 0.00000 0.00047 0.00047 0.07393 D88 -3.09050 0.00001 0.00000 0.00211 0.00211 -3.08839 D89 2.73328 -0.00003 0.00000 0.00337 0.00337 2.73665 D90 -0.43068 0.00001 0.00000 0.00502 0.00502 -0.42567 D91 -0.12299 0.00002 0.00000 0.00077 0.00078 -0.12221 D92 3.03857 -0.00001 0.00000 -0.00071 -0.00070 3.03787 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.023728 0.001800 NO RMS Displacement 0.005480 0.001200 NO Predicted change in Energy=-6.427990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331489 -1.474910 0.115515 2 6 0 -1.194138 1.255377 0.035597 3 6 0 -2.168006 0.615344 -0.723779 4 6 0 -2.238284 -0.785826 -0.682205 5 1 0 -1.262111 -2.557462 0.039364 6 1 0 -1.018053 2.319749 -0.101032 7 1 0 -2.696915 1.157717 -1.504249 8 1 0 -2.821931 -1.317503 -1.430375 9 6 0 -0.817404 0.686542 1.388116 10 1 0 0.162537 1.054237 1.705286 11 1 0 -1.532954 1.101984 2.109789 12 6 0 -0.889750 -0.869465 1.431640 13 1 0 -1.632241 -1.176139 2.180081 14 1 0 0.055178 -1.308724 1.763261 15 6 0 1.678529 0.876006 -0.316322 16 6 0 0.563009 0.466324 -1.197928 17 6 0 0.496020 -0.929613 -1.161520 18 6 0 1.568247 -1.397995 -0.256787 19 8 0 2.187260 -0.272531 0.301584 20 1 0 0.289094 1.098854 -2.029790 21 1 0 0.156294 -1.576251 -1.957154 22 8 0 2.128662 1.966202 -0.084028 23 8 0 1.912565 -2.512508 0.033788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734907 0.000000 3 C 2.402776 1.390939 0.000000 4 C 1.390493 2.402496 1.403547 0.000000 5 H 1.087443 3.813446 3.386699 2.147620 0.000000 6 H 3.813735 1.087457 2.148302 3.386934 4.885332 7 H 3.379163 2.153834 1.087680 2.159504 4.271294 8 H 2.153130 3.379126 2.159350 1.087696 2.476019 9 C 2.560405 1.514863 2.507847 2.910842 3.541251 10 H 3.340071 2.160761 3.394763 3.853556 4.224842 11 H 3.264674 2.107272 2.944353 3.443334 4.213260 12 C 1.514557 2.560574 2.912804 2.508761 2.219554 13 H 2.107641 3.271546 3.453818 2.951664 2.574436 14 H 2.159984 3.334700 3.850968 3.393184 2.503282 15 C 3.843631 2.918901 3.876828 4.270478 4.534598 16 C 3.013743 2.287303 2.775872 3.111446 3.742357 17 C 2.295203 3.010632 3.110553 2.779719 2.680119 18 C 2.924551 3.841437 4.269801 3.878842 3.072946 19 O 3.723162 3.720095 4.561582 4.562538 4.145821 20 H 3.721946 2.547607 2.824321 3.428650 4.478424 21 H 2.553376 3.716563 3.424423 2.825645 2.638320 22 O 4.884026 3.400086 4.549225 5.196315 5.654741 23 O 3.406931 4.883499 5.196963 4.552321 3.174999 6 7 8 9 10 6 H 0.000000 7 H 2.477481 0.000000 8 H 4.272087 2.479476 0.000000 9 C 2.219277 3.481428 3.997276 0.000000 10 H 2.501620 4.299801 4.936048 1.093655 0.000000 11 H 2.576006 3.797260 4.477515 1.097915 1.743730 12 C 3.540711 3.999344 3.482125 1.558296 2.209711 13 H 4.219234 4.489399 3.804043 2.181914 2.901937 14 H 4.218203 4.932947 4.298505 2.209801 2.366109 15 C 3.066317 4.542581 5.129009 3.028314 2.533159 16 C 2.671726 3.346484 3.833261 2.939670 2.989092 17 C 3.738370 3.830044 3.351348 3.292064 3.502207 18 C 4.531537 5.126346 4.545047 3.569640 3.440813 19 O 4.141987 5.400167 5.402189 3.335923 2.798249 20 H 2.630461 3.032475 3.984539 3.616134 3.737486 21 H 4.472483 3.977500 3.035502 4.154414 4.509210 22 O 3.166560 5.094788 6.091283 3.533276 2.810511 23 O 5.653088 6.089615 5.097770 4.418241 4.310240 11 12 13 14 15 11 H 0.000000 12 C 2.181790 0.000000 13 H 2.281369 1.097955 0.000000 14 H 2.907535 1.093531 1.743187 0.000000 15 C 4.031216 3.563439 4.626502 3.425344 0.000000 16 C 3.967130 3.287776 4.350604 3.489603 1.479680 17 C 4.352653 2.940826 3.969454 2.982015 2.317962 18 C 4.633360 3.028511 4.028730 2.525459 2.277452 19 O 4.358772 3.331869 4.351304 2.784955 1.399912 20 H 4.522829 4.152764 5.156562 4.498709 2.217243 21 H 5.154273 3.616308 4.525004 3.731392 3.320105 22 O 4.355128 4.410110 5.398600 4.293827 1.202126 23 O 5.407951 3.536460 4.354090 2.808925 3.414583 16 17 18 19 20 16 C 0.000000 17 C 1.398018 0.000000 18 C 2.317744 1.479052 0.000000 19 O 2.330801 2.330821 1.400579 0.000000 20 H 1.080332 2.216165 3.318738 3.304396 0.000000 21 H 2.216745 1.080087 2.217349 3.305511 2.679384 22 O 2.437554 3.494603 3.414927 2.272456 2.814656 23 O 3.494548 2.437400 1.202135 2.272590 4.464969 21 22 23 21 H 0.000000 22 O 4.466297 0.000000 23 O 2.815122 4.485467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412233 -1.368734 0.103365 2 6 0 -1.410452 1.366162 0.095928 3 6 0 -2.332557 0.698915 -0.703582 4 6 0 -2.333275 -0.704625 -0.699201 5 1 0 -1.286727 -2.444110 0.001652 6 1 0 -1.284896 2.441208 -0.009304 7 1 0 -2.869333 1.234848 -1.483130 8 1 0 -2.871478 -1.244614 -1.474979 9 6 0 -1.037903 0.781104 1.442673 10 1 0 -0.085515 1.188459 1.793529 11 1 0 -1.790412 1.141252 2.156423 12 6 0 -1.032949 -0.777183 1.445040 13 1 0 -1.776690 -1.140052 2.166621 14 1 0 -0.075295 -1.177624 1.789071 15 6 0 1.485218 1.139312 -0.193247 16 6 0 0.413009 0.698258 -1.112645 17 6 0 0.415435 -0.699758 -1.113211 18 6 0 1.488010 -1.138138 -0.193972 19 8 0 2.036192 0.001480 0.408018 20 1 0 0.127523 1.338223 -1.934874 21 1 0 0.127685 -1.341161 -1.933205 22 8 0 1.874316 2.243972 0.077742 23 8 0 1.880907 -2.241491 0.076903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959038 0.8574033 0.6604129 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1259033424 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002114 -0.000001 -0.002146 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679308846 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314918 -0.000104937 0.000439099 2 6 0.000191014 0.000145358 0.000440896 3 6 -0.000217790 -0.000059484 -0.000186434 4 6 -0.000408997 0.000118724 -0.000382871 5 1 0.000043652 -0.000009818 -0.000017753 6 1 -0.000009802 -0.000001817 -0.000076070 7 1 -0.000016809 -0.000018408 -0.000028148 8 1 0.000004383 0.000015332 -0.000042433 9 6 0.000102093 0.000018871 -0.000065950 10 1 -0.000063595 -0.000031476 -0.000043957 11 1 0.000003911 0.000011094 -0.000006452 12 6 0.000044133 -0.000082800 0.000022067 13 1 -0.000022684 0.000017757 -0.000023308 14 1 -0.000031637 -0.000010038 0.000042961 15 6 -0.000012155 -0.000132758 0.000071944 16 6 -0.000001625 -0.000116406 -0.000297463 17 6 0.000073617 0.000226964 -0.000019285 18 6 0.000069938 0.000083759 -0.000002092 19 8 0.000025700 -0.000020984 0.000045835 20 1 -0.000023769 -0.000057371 0.000118521 21 1 -0.000026698 0.000008797 0.000001915 22 8 -0.000002414 -0.000001465 -0.000007822 23 8 -0.000035386 0.000001107 0.000016802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440896 RMS 0.000133729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519145 RMS 0.000058380 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 22 23 25 27 28 29 30 31 32 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03143 0.00052 0.00216 0.00483 0.00907 Eigenvalues --- 0.01091 0.01274 0.01365 0.01560 0.01724 Eigenvalues --- 0.02112 0.02378 0.02623 0.02960 0.03300 Eigenvalues --- 0.03469 0.03613 0.03812 0.04000 0.04102 Eigenvalues --- 0.04215 0.04472 0.04643 0.04880 0.05063 Eigenvalues --- 0.05819 0.06179 0.06709 0.06820 0.07360 Eigenvalues --- 0.08121 0.09130 0.10286 0.10680 0.11083 Eigenvalues --- 0.13884 0.14843 0.15145 0.17926 0.19063 Eigenvalues --- 0.21310 0.21365 0.22195 0.23401 0.26149 Eigenvalues --- 0.29027 0.29675 0.30071 0.31707 0.33052 Eigenvalues --- 0.33597 0.33902 0.34194 0.34349 0.34369 Eigenvalues --- 0.34789 0.35951 0.36117 0.37323 0.39514 Eigenvalues --- 0.54457 0.93330 0.944421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D27 D8 1 0.56304 0.55179 -0.13841 0.13052 0.12902 D7 D3 D79 D28 D32 1 0.12846 -0.12752 -0.12228 0.12124 -0.12123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06196 -0.06084 0.00006 -0.03143 2 R2 0.00262 -0.00742 0.00002 0.00052 3 R3 0.02268 -0.00538 -0.00004 0.00216 4 R4 -0.45354 0.56304 0.00000 0.00483 5 R5 0.06243 -0.04821 0.00000 0.00907 6 R6 0.00261 0.00043 0.00003 0.01091 7 R7 0.02334 -0.02716 0.00004 0.01274 8 R8 -0.48211 0.55179 0.00005 0.01365 9 R9 -0.03786 0.06543 0.00002 0.01560 10 R10 -0.00056 0.00105 0.00000 0.01724 11 R11 -0.00057 0.00191 -0.00001 0.02112 12 R12 0.00958 0.00326 0.00001 0.02378 13 R13 -0.00213 0.00065 0.00002 0.02623 14 R14 0.00062 0.00995 -0.00004 0.02960 15 R15 0.05938 0.04776 0.00004 0.03300 16 R16 -0.00191 0.00161 0.00003 0.03469 17 R17 0.00099 -0.00257 0.00001 0.03613 18 R18 0.01898 -0.00297 0.00003 0.03812 19 R19 -0.00225 -0.00536 0.00002 0.04000 20 R20 -0.00212 -0.00041 0.00000 0.04102 21 R21 0.07298 -0.08921 0.00001 0.04215 22 R22 0.01223 -0.01084 0.00002 0.04472 23 R23 0.02052 -0.00406 0.00000 0.04643 24 R24 0.00711 -0.00243 0.00000 0.04880 25 R25 -0.00150 0.00280 0.00004 0.05063 26 R26 -0.00213 -0.00047 -0.00001 0.05819 27 A1 -0.02062 0.02830 -0.00001 0.06179 28 A2 -0.02423 0.01833 0.00005 0.06709 29 A3 0.02459 -0.05572 -0.00002 0.06820 30 A4 -0.01855 0.02409 -0.00007 0.07360 31 A5 0.05332 -0.06707 0.00008 0.08121 32 A6 0.06888 -0.04029 -0.00002 0.09130 33 A7 -0.02013 0.00026 -0.00003 0.10286 34 A8 -0.02703 0.02954 0.00005 0.10680 35 A9 0.03151 -0.07084 0.00008 0.11083 36 A10 -0.01415 0.02136 0.00003 0.13884 37 A11 0.04476 -0.00362 0.00006 0.14843 38 A12 0.06340 -0.04140 -0.00014 0.15145 39 A13 -0.02062 0.02101 -0.00006 0.17926 40 A14 0.00929 0.00203 -0.00011 0.19063 41 A15 0.02483 -0.02029 -0.00011 0.21310 42 A16 -0.02126 0.02504 0.00000 0.21365 43 A17 0.01120 -0.00706 -0.00002 0.22195 44 A18 0.02440 -0.01979 0.00002 0.23401 45 A19 0.00087 -0.00937 -0.00007 0.26149 46 A20 0.00207 -0.00153 -0.00006 0.29027 47 A21 -0.01267 0.01702 -0.00003 0.29675 48 A22 0.00905 0.00080 -0.00005 0.30071 49 A23 -0.00657 -0.00517 -0.00001 0.31707 50 A24 0.00951 -0.00261 -0.00042 0.33052 51 A25 -0.05646 0.06670 0.00027 0.33597 52 A26 -0.02269 0.02926 -0.00005 0.33902 53 A27 0.01228 -0.00924 0.00016 0.34194 54 A28 -0.00178 -0.00286 0.00002 0.34349 55 A29 0.00602 -0.00847 0.00016 0.34369 56 A30 0.00464 -0.00467 0.00012 0.34789 57 A31 0.00404 -0.00704 -0.00006 0.35951 58 A32 0.00735 -0.00797 0.00002 0.36117 59 A33 -0.00666 0.00465 -0.00038 0.37323 60 A34 -0.00058 0.00386 0.00004 0.39514 61 A35 0.03069 -0.04355 -0.00003 0.54457 62 A36 0.01656 0.01058 0.00000 0.93330 63 A37 0.10070 -0.07236 -0.00003 0.94442 64 A38 -0.01059 0.01883 0.000001000.00000 65 A39 -0.01664 -0.00972 0.000001000.00000 66 A40 -0.05357 0.04601 0.000001000.00000 67 A41 0.01362 -0.03867 0.000001000.00000 68 A42 0.03943 -0.02601 0.000001000.00000 69 A43 0.10140 -0.05440 0.000001000.00000 70 A44 -0.01488 0.00848 0.000001000.00000 71 A45 -0.05843 0.04731 0.000001000.00000 72 A46 -0.00908 0.00706 0.000001000.00000 73 A47 0.00894 -0.00331 0.000001000.00000 74 A48 -0.00766 0.00476 0.000001000.00000 75 A49 -0.00123 -0.00118 0.000001000.00000 76 A50 0.01285 -0.01058 0.000001000.00000 77 A51 -0.10317 0.09681 0.000001000.00000 78 D1 -0.04544 0.05486 0.000001000.00000 79 D2 0.02192 0.04398 0.000001000.00000 80 D3 0.11728 -0.12752 0.000001000.00000 81 D4 0.18463 -0.13841 0.000001000.00000 82 D5 0.02738 -0.05114 0.000001000.00000 83 D6 0.09473 -0.06203 0.000001000.00000 84 D7 -0.12522 0.12846 0.000001000.00000 85 D8 -0.12298 0.12902 0.000001000.00000 86 D9 -0.11236 0.11424 0.000001000.00000 87 D10 0.03235 -0.04877 0.000001000.00000 88 D11 0.03459 -0.04821 0.000001000.00000 89 D12 0.04521 -0.06299 0.000001000.00000 90 D13 -0.06120 0.04343 0.000001000.00000 91 D14 -0.05896 0.04398 0.000001000.00000 92 D15 -0.04834 0.02920 0.000001000.00000 93 D16 0.00435 0.00953 0.000001000.00000 94 D17 0.00756 -0.00278 0.000001000.00000 95 D18 0.02295 -0.00936 0.000001000.00000 96 D19 -0.00150 0.01380 0.000001000.00000 97 D20 0.00171 0.00149 0.000001000.00000 98 D21 0.01711 -0.00509 0.000001000.00000 99 D22 0.01046 0.01131 0.000001000.00000 100 D23 0.01367 -0.00100 0.000001000.00000 101 D24 0.02906 -0.00758 0.000001000.00000 102 D25 0.03700 -0.00040 0.000001000.00000 103 D26 -0.02653 -0.00968 0.000001000.00000 104 D27 -0.11692 0.13052 0.000001000.00000 105 D28 -0.18044 0.12124 0.000001000.00000 106 D29 -0.03010 0.04648 0.000001000.00000 107 D30 -0.09362 0.03720 0.000001000.00000 108 D31 0.08021 -0.11670 0.000001000.00000 109 D32 0.09244 -0.12123 0.000001000.00000 110 D33 0.09814 -0.11556 0.000001000.00000 111 D34 -0.06966 0.00415 0.000001000.00000 112 D35 -0.05742 -0.00038 0.000001000.00000 113 D36 -0.05173 0.00529 0.000001000.00000 114 D37 0.01231 -0.01638 0.000001000.00000 115 D38 0.02454 -0.02091 0.000001000.00000 116 D39 0.03023 -0.01524 0.000001000.00000 117 D40 -0.01485 -0.00704 0.000001000.00000 118 D41 -0.00933 -0.00059 0.000001000.00000 119 D42 -0.02159 0.02241 0.000001000.00000 120 D43 -0.00956 0.00915 0.000001000.00000 121 D44 -0.00404 0.01559 0.000001000.00000 122 D45 -0.01630 0.03859 0.000001000.00000 123 D46 -0.02276 -0.00167 0.000001000.00000 124 D47 -0.01724 0.00477 0.000001000.00000 125 D48 -0.02950 0.02778 0.000001000.00000 126 D49 0.00882 -0.01127 0.000001000.00000 127 D50 -0.05628 -0.00227 0.000001000.00000 128 D51 0.06975 0.00122 0.000001000.00000 129 D52 0.00465 0.01022 0.000001000.00000 130 D53 0.05026 -0.04893 0.000001000.00000 131 D54 0.04247 -0.04307 0.000001000.00000 132 D55 0.02909 -0.03768 0.000001000.00000 133 D56 0.01815 -0.00924 0.000001000.00000 134 D57 0.01290 -0.01024 0.000001000.00000 135 D58 0.00154 0.00631 0.000001000.00000 136 D59 0.03228 -0.00597 0.000001000.00000 137 D60 0.02703 -0.00697 0.000001000.00000 138 D61 0.01567 0.00958 0.000001000.00000 139 D62 0.01919 -0.00232 0.000001000.00000 140 D63 0.01394 -0.00333 0.000001000.00000 141 D64 0.00258 0.01323 0.000001000.00000 142 D65 0.06955 -0.06695 0.000001000.00000 143 D66 0.04620 0.02192 0.000001000.00000 144 D67 0.01911 0.02213 0.000001000.00000 145 D68 0.17787 -0.09016 0.000001000.00000 146 D69 0.03995 -0.00766 0.000001000.00000 147 D70 0.01286 -0.00745 0.000001000.00000 148 D71 0.17161 -0.11974 0.000001000.00000 149 D72 -0.02612 -0.03922 0.000001000.00000 150 D73 -0.02064 -0.01279 0.000001000.00000 151 D74 0.00325 -0.00373 0.000001000.00000 152 D75 -0.04057 0.03785 0.000001000.00000 153 D76 0.12129 -0.08536 0.000001000.00000 154 D77 0.04023 -0.04065 0.000001000.00000 155 D78 -0.00359 0.00093 0.000001000.00000 156 D79 0.15826 -0.12228 0.000001000.00000 157 D80 -0.11851 0.06110 0.000001000.00000 158 D81 -0.16233 0.10268 0.000001000.00000 159 D82 -0.00048 -0.02053 0.000001000.00000 160 D83 -0.03839 0.03706 0.000001000.00000 161 D84 0.13742 -0.08567 0.000001000.00000 162 D85 -0.03916 0.02610 0.000001000.00000 163 D86 -0.03636 0.04115 0.000001000.00000 164 D87 -0.01309 -0.02379 0.000001000.00000 165 D88 -0.01029 -0.00874 0.000001000.00000 166 D89 -0.17858 0.10323 0.000001000.00000 167 D90 -0.17578 0.11829 0.000001000.00000 168 D91 0.02378 0.03934 0.000001000.00000 169 D92 0.02140 0.02583 0.000001000.00000 RFO step: Lambda0=1.043820228D-07 Lambda=-4.40424229D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359997 RMS(Int)= 0.00000837 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00052 0.00000 0.00139 0.00139 2.62904 R2 2.05497 0.00001 0.00000 0.00003 0.00003 2.05500 R3 2.86210 -0.00001 0.00000 0.00004 0.00004 2.86214 R4 4.33731 0.00006 0.00000 -0.00910 -0.00910 4.32820 R5 2.62849 0.00034 0.00000 0.00062 0.00062 2.62911 R6 2.05500 0.00001 0.00000 0.00001 0.00001 2.05500 R7 2.86268 -0.00001 0.00000 -0.00053 -0.00053 2.86214 R8 4.32238 0.00008 0.00000 0.00719 0.00719 4.32957 R9 2.65232 -0.00003 0.00000 -0.00012 -0.00012 2.65220 R10 2.05542 0.00002 0.00000 0.00002 0.00002 2.05544 R11 2.05545 0.00002 0.00000 0.00000 0.00000 2.05545 R12 2.06671 -0.00007 0.00000 -0.00022 -0.00022 2.06649 R13 2.07476 0.00000 0.00000 0.00003 0.00003 2.07479 R14 2.94475 0.00004 0.00000 0.00007 0.00007 2.94482 R15 7.06283 -0.00004 0.00000 -0.00448 -0.00448 7.05834 R16 2.07483 -0.00001 0.00000 -0.00004 -0.00004 2.07479 R17 2.06647 -0.00001 0.00000 -0.00002 -0.00002 2.06646 R18 2.79619 0.00005 0.00000 -0.00063 -0.00063 2.79556 R19 2.64545 -0.00004 0.00000 0.00057 0.00057 2.64602 R20 2.27169 0.00000 0.00000 0.00002 0.00002 2.27171 R21 2.64187 -0.00018 0.00000 -0.00015 -0.00015 2.64172 R22 2.04153 -0.00008 0.00000 -0.00034 -0.00033 2.04120 R23 2.79500 0.00004 0.00000 0.00082 0.00082 2.79582 R24 2.04107 0.00000 0.00000 0.00007 0.00007 2.04114 R25 2.64671 -0.00008 0.00000 -0.00078 -0.00078 2.64593 R26 2.27171 -0.00001 0.00000 0.00001 0.00001 2.27172 A1 2.08837 -0.00004 0.00000 -0.00020 -0.00020 2.08817 A2 2.08361 0.00006 0.00000 -0.00120 -0.00121 2.08240 A3 1.65320 -0.00002 0.00000 0.00157 0.00157 1.65478 A4 2.02662 -0.00001 0.00000 -0.00010 -0.00010 2.02652 A5 1.71808 0.00000 0.00000 -0.00105 -0.00104 1.71703 A6 1.72773 0.00001 0.00000 0.00292 0.00292 1.73065 A7 2.08881 -0.00007 0.00000 -0.00043 -0.00043 2.08838 A8 2.08148 0.00005 0.00000 0.00145 0.00144 2.08292 A9 1.65561 -0.00002 0.00000 -0.00159 -0.00159 1.65402 A10 2.02577 0.00003 0.00000 0.00055 0.00054 2.02631 A11 1.71681 0.00000 0.00000 -0.00001 -0.00001 1.71680 A12 1.73241 -0.00001 0.00000 -0.00197 -0.00197 1.73044 A13 2.06946 -0.00003 0.00000 0.00013 0.00013 2.06959 A14 2.09758 0.00004 0.00000 -0.00019 -0.00019 2.09739 A15 2.08830 -0.00002 0.00000 0.00000 0.00001 2.08831 A16 2.07039 -0.00010 0.00000 -0.00073 -0.00073 2.06966 A17 2.09706 0.00008 0.00000 0.00041 0.00041 2.09748 A18 2.08803 0.00002 0.00000 0.00014 0.00015 2.08817 A19 1.93426 0.00001 0.00000 -0.00021 -0.00021 1.93406 A20 1.85741 -0.00003 0.00000 0.00041 0.00041 1.85782 A21 1.96963 0.00004 0.00000 -0.00001 -0.00002 1.96961 A22 1.84017 0.00000 0.00000 -0.00040 -0.00040 1.83977 A23 1.94896 -0.00004 0.00000 0.00029 0.00030 1.94926 A24 1.90627 0.00001 0.00000 -0.00011 -0.00010 1.90617 A25 1.31246 0.00000 0.00000 0.00244 0.00244 1.31490 A26 1.96973 -0.00002 0.00000 -0.00012 -0.00013 1.96960 A27 1.85820 0.00000 0.00000 -0.00063 -0.00062 1.85758 A28 1.93369 0.00002 0.00000 0.00040 0.00040 1.93409 A29 1.90640 0.00002 0.00000 -0.00027 -0.00026 1.90614 A30 1.94921 -0.00001 0.00000 0.00005 0.00005 1.94927 A31 1.83945 -0.00001 0.00000 0.00056 0.00056 1.84001 A32 1.88577 0.00008 0.00000 0.00008 0.00008 1.88585 A33 2.27643 -0.00005 0.00000 0.00031 0.00031 2.27674 A34 2.12079 -0.00003 0.00000 -0.00039 -0.00039 2.12040 A35 1.73384 -0.00003 0.00000 -0.00127 -0.00127 1.73257 A36 1.86879 0.00002 0.00000 -0.00228 -0.00228 1.86651 A37 1.58930 -0.00001 0.00000 -0.00057 -0.00056 1.58874 A38 1.87242 -0.00005 0.00000 0.00028 0.00027 1.87269 A39 2.08038 0.00003 0.00000 0.00106 0.00106 2.08144 A40 2.20499 0.00003 0.00000 0.00084 0.00083 2.20582 A41 1.86489 0.00003 0.00000 0.00232 0.00232 1.86721 A42 1.73315 -0.00004 0.00000 0.00058 0.00058 1.73373 A43 1.58798 -0.00001 0.00000 0.00025 0.00025 1.58823 A44 1.87276 0.00001 0.00000 -0.00038 -0.00038 1.87238 A45 2.20643 0.00000 0.00000 -0.00065 -0.00066 2.20578 A46 2.08177 0.00000 0.00000 -0.00062 -0.00062 2.08115 A47 1.88578 0.00006 0.00000 0.00019 0.00019 1.88597 A48 2.27719 -0.00005 0.00000 -0.00057 -0.00057 2.27661 A49 2.12004 -0.00001 0.00000 0.00037 0.00037 2.12041 A50 1.89937 -0.00010 0.00000 -0.00014 -0.00014 1.89923 A51 0.69522 0.00002 0.00000 -0.00150 -0.00150 0.69372 D1 -2.96933 0.00001 0.00000 -0.00133 -0.00133 -2.97066 D2 -0.07929 0.00000 0.00000 -0.00208 -0.00208 -0.08137 D3 0.61893 0.00000 0.00000 0.00244 0.00244 0.62136 D4 -2.77422 -0.00001 0.00000 0.00169 0.00168 -2.77254 D5 -1.18033 -0.00001 0.00000 -0.00165 -0.00165 -1.18198 D6 1.70970 -0.00002 0.00000 -0.00240 -0.00240 1.70730 D7 -0.58106 -0.00003 0.00000 -0.00818 -0.00818 -0.58924 D8 1.51021 -0.00002 0.00000 -0.00899 -0.00899 1.50122 D9 -2.78158 -0.00002 0.00000 -0.00847 -0.00847 -2.79005 D10 2.99184 -0.00004 0.00000 -0.00453 -0.00453 2.98731 D11 -1.20007 -0.00002 0.00000 -0.00534 -0.00534 -1.20541 D12 0.79132 -0.00002 0.00000 -0.00482 -0.00482 0.78650 D13 1.17554 -0.00004 0.00000 -0.00489 -0.00490 1.17065 D14 -3.01637 -0.00002 0.00000 -0.00570 -0.00570 -3.02208 D15 -1.02498 -0.00002 0.00000 -0.00518 -0.00519 -1.03016 D16 1.01607 0.00005 0.00000 -0.00260 -0.00261 1.01347 D17 2.95995 0.00006 0.00000 -0.00211 -0.00211 2.95785 D18 -1.23064 0.00005 0.00000 -0.00262 -0.00262 -1.23326 D19 3.12688 0.00001 0.00000 -0.00266 -0.00266 3.12422 D20 -1.21243 0.00001 0.00000 -0.00216 -0.00216 -1.21458 D21 0.88016 0.00001 0.00000 -0.00267 -0.00267 0.87749 D22 -1.09165 -0.00001 0.00000 -0.00229 -0.00229 -1.09394 D23 0.85223 0.00000 0.00000 -0.00179 -0.00179 0.85044 D24 2.94482 -0.00001 0.00000 -0.00230 -0.00230 2.94251 D25 2.97260 -0.00003 0.00000 -0.00255 -0.00255 2.97005 D26 0.08314 -0.00001 0.00000 -0.00228 -0.00228 0.08086 D27 -0.62214 0.00001 0.00000 0.00143 0.00143 -0.62071 D28 2.77158 0.00002 0.00000 0.00170 0.00170 2.77329 D29 1.18355 -0.00001 0.00000 -0.00150 -0.00150 1.18206 D30 -1.70591 0.00001 0.00000 -0.00122 -0.00123 -1.70714 D31 2.79388 0.00000 0.00000 -0.00685 -0.00685 2.78703 D32 -1.49721 -0.00001 0.00000 -0.00720 -0.00720 -1.50442 D33 0.59332 0.00001 0.00000 -0.00707 -0.00707 0.58625 D34 -0.78494 0.00001 0.00000 -0.00327 -0.00327 -0.78821 D35 1.20715 0.00000 0.00000 -0.00362 -0.00362 1.20353 D36 -2.98551 0.00002 0.00000 -0.00349 -0.00349 -2.98899 D37 1.03221 0.00002 0.00000 -0.00419 -0.00419 1.02802 D38 3.02430 0.00001 0.00000 -0.00454 -0.00454 3.01976 D39 -1.16835 0.00003 0.00000 -0.00441 -0.00441 -1.17276 D40 -2.95856 -0.00003 0.00000 -0.00238 -0.00238 -2.96094 D41 -1.01363 -0.00009 0.00000 -0.00326 -0.00326 -1.01689 D42 1.23311 -0.00005 0.00000 -0.00320 -0.00320 1.22991 D43 1.21307 0.00004 0.00000 -0.00159 -0.00159 1.21148 D44 -3.12519 -0.00002 0.00000 -0.00247 -0.00247 -3.12765 D45 -0.87845 0.00002 0.00000 -0.00241 -0.00241 -0.88085 D46 -0.85156 0.00001 0.00000 -0.00166 -0.00166 -0.85322 D47 1.09337 -0.00004 0.00000 -0.00254 -0.00253 1.09083 D48 -2.94308 -0.00001 0.00000 -0.00248 -0.00248 -2.94555 D49 -0.00048 0.00001 0.00000 0.00070 0.00070 0.00023 D50 -2.89184 0.00002 0.00000 0.00141 0.00141 -2.89044 D51 2.89036 0.00001 0.00000 0.00040 0.00040 2.89076 D52 -0.00101 0.00001 0.00000 0.00111 0.00111 0.00010 D53 -0.48960 -0.00003 0.00000 -0.00034 -0.00034 -0.48994 D54 -2.49251 0.00000 0.00000 -0.00050 -0.00050 -2.49301 D55 1.72243 0.00001 0.00000 -0.00029 -0.00030 1.72214 D56 -0.00786 0.00002 0.00000 0.00983 0.00983 0.00197 D57 -2.07116 0.00002 0.00000 0.01086 0.01086 -2.06029 D58 2.18430 0.00002 0.00000 0.01031 0.01031 2.19461 D59 -2.20052 0.00000 0.00000 0.00988 0.00988 -2.19064 D60 2.01937 0.00000 0.00000 0.01092 0.01092 2.03029 D61 -0.00835 0.00000 0.00000 0.01036 0.01036 0.00201 D62 2.05429 0.00001 0.00000 0.01026 0.01026 2.06455 D63 -0.00901 0.00001 0.00000 0.01130 0.01130 0.00229 D64 -2.03673 0.00001 0.00000 0.01075 0.01074 -2.02599 D65 -1.66372 -0.00002 0.00000 -0.00628 -0.00628 -1.67001 D66 1.86703 0.00000 0.00000 -0.00258 -0.00258 1.86444 D67 -0.07504 0.00000 0.00000 0.00033 0.00033 -0.07471 D68 -2.73171 -0.00002 0.00000 -0.00374 -0.00374 -2.73545 D69 -1.25304 0.00000 0.00000 -0.00253 -0.00253 -1.25557 D70 3.08809 0.00000 0.00000 0.00038 0.00038 3.08846 D71 0.43141 -0.00002 0.00000 -0.00369 -0.00369 0.42773 D72 0.12259 0.00000 0.00000 -0.00026 -0.00026 0.12233 D73 -3.03822 0.00000 0.00000 -0.00030 -0.00030 -3.03852 D74 -0.00160 0.00001 0.00000 0.00347 0.00347 0.00187 D75 -1.84707 0.00003 0.00000 0.00202 0.00202 -1.84505 D76 1.81750 0.00002 0.00000 0.00543 0.00543 1.82293 D77 1.84611 -0.00003 0.00000 0.00122 0.00122 1.84734 D78 0.00064 -0.00001 0.00000 -0.00023 -0.00023 0.00041 D79 -2.61797 -0.00002 0.00000 0.00317 0.00317 -2.61479 D80 -1.82502 -0.00001 0.00000 0.00572 0.00572 -1.81930 D81 2.61269 0.00001 0.00000 0.00427 0.00427 2.61696 D82 -0.00591 0.00000 0.00000 0.00767 0.00767 0.00176 D83 -1.22031 0.00000 0.00000 -0.00009 -0.00009 -1.22041 D84 2.50668 0.00000 0.00000 -0.00485 -0.00485 2.50182 D85 -1.86371 -0.00001 0.00000 -0.00255 -0.00254 -1.86625 D86 1.25715 -0.00003 0.00000 -0.00316 -0.00316 1.25399 D87 0.07393 0.00001 0.00000 0.00010 0.00010 0.07403 D88 -3.08839 -0.00001 0.00000 -0.00051 -0.00051 -3.08890 D89 2.73665 0.00003 0.00000 -0.00303 -0.00303 2.73362 D90 -0.42567 0.00000 0.00000 -0.00365 -0.00365 -0.42932 D91 -0.12221 0.00000 0.00000 0.00012 0.00012 -0.12209 D92 3.03787 0.00002 0.00000 0.00068 0.00069 3.03856 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.015444 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-2.155054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329098 -1.474779 0.113142 2 6 0 -1.195368 1.255536 0.038233 3 6 0 -2.168964 0.615744 -0.722291 4 6 0 -2.237477 -0.785544 -0.683929 5 1 0 -1.258757 -2.557200 0.035780 6 1 0 -1.019461 2.319978 -0.098122 7 1 0 -2.698687 1.159256 -1.501432 8 1 0 -2.819697 -1.316427 -1.433772 9 6 0 -0.814523 0.684854 1.388505 10 1 0 0.167985 1.049168 1.701204 11 1 0 -1.524986 1.102397 2.114006 12 6 0 -0.892223 -0.870942 1.431651 13 1 0 -1.640413 -1.174856 2.175495 14 1 0 0.049325 -1.313333 1.768651 15 6 0 1.678399 0.877723 -0.319832 16 6 0 0.563065 0.465776 -1.200058 17 6 0 0.495422 -0.929940 -1.159706 18 6 0 1.568050 -1.395884 -0.253484 19 8 0 2.187269 -0.269325 0.301403 20 1 0 0.286108 1.096921 -2.031735 21 1 0 0.157883 -1.578279 -1.954939 22 8 0 2.128834 1.968392 -0.090299 23 8 0 1.911434 -2.509827 0.040383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734615 0.000000 3 C 2.402834 1.391266 0.000000 4 C 1.391230 2.402814 1.403486 0.000000 5 H 1.087459 3.813264 3.386846 2.148171 0.000000 6 H 3.813226 1.087462 2.148339 3.386886 4.884881 7 H 3.379463 2.154021 1.087691 2.159461 4.271823 8 H 2.154044 3.379385 2.159385 1.087696 2.477021 9 C 2.560342 1.514581 2.508934 2.912361 3.540921 10 H 3.336692 2.160276 3.394484 3.852438 4.220797 11 H 3.268588 2.107352 2.948919 3.449696 4.216937 12 C 1.514578 2.560355 2.912004 2.508521 2.219520 13 H 2.107172 3.266919 3.447141 2.946923 2.575834 14 H 2.160284 3.338068 3.853173 3.394580 2.502225 15 C 3.842756 2.920529 3.877216 4.270024 4.533437 16 C 3.011732 2.291107 2.777541 3.110503 3.739615 17 C 2.290385 3.011666 3.111177 2.777760 2.674754 18 C 2.921319 3.840782 4.269860 3.878123 3.069719 19 O 3.722015 3.719770 4.561585 4.562426 4.144880 20 H 3.717933 2.550431 2.823748 3.424724 4.473682 21 H 2.549271 3.719480 3.427444 2.825181 2.632132 22 O 4.884067 3.402205 4.549740 5.196271 5.654437 23 O 3.402597 4.881617 5.196202 4.550961 3.170548 6 7 8 9 10 6 H 0.000000 7 H 2.477167 0.000000 8 H 4.271798 2.479563 0.000000 9 C 2.219390 3.482365 3.998887 0.000000 10 H 2.502512 4.299629 4.934609 1.093540 0.000000 11 H 2.575184 3.801605 4.484833 1.097931 1.743385 12 C 3.540956 3.998499 3.481991 1.558332 2.209869 13 H 4.215304 4.481944 3.799680 2.181735 2.905433 14 H 4.222333 4.935455 4.299630 2.209863 2.366441 15 C 3.067198 4.542501 5.127185 3.028246 2.528899 16 C 2.675204 3.348249 3.830660 2.940476 2.985591 17 C 3.739492 3.831951 3.348806 3.288905 3.494123 18 C 4.530671 5.127491 4.544416 3.564022 3.429179 19 O 4.140921 5.400335 5.401571 3.332117 2.788436 20 H 2.634243 3.032179 3.978421 3.616521 3.735113 21 H 4.475524 3.982431 3.034166 4.152826 4.502329 22 O 3.167875 5.094208 6.089575 3.535206 2.810584 23 O 5.651226 6.090368 5.097150 4.410699 4.297021 11 12 13 14 15 11 H 0.000000 12 C 2.181757 0.000000 13 H 2.281005 1.097933 0.000000 14 H 2.904045 1.093523 1.743535 0.000000 15 C 4.029357 3.568419 4.631873 3.437495 0.000000 16 C 3.968408 3.290983 4.352166 3.498913 1.479347 17 C 4.350820 2.940097 3.968040 2.986850 2.317859 18 C 4.627450 3.027901 4.030265 2.530291 2.277250 19 O 4.352928 3.335067 4.356990 2.795278 1.400214 20 H 4.524075 4.154032 5.154924 4.506476 2.217461 21 H 5.155035 3.615527 4.522953 3.734582 3.319260 22 O 4.354228 4.416439 5.405650 4.306945 1.202138 23 O 5.399728 3.532996 4.353903 2.808195 3.414610 16 17 18 19 20 16 C 0.000000 17 C 1.397936 0.000000 18 C 2.317708 1.479484 0.000000 19 O 2.330835 2.331008 1.400166 0.000000 20 H 1.080156 2.216396 3.319582 3.305234 0.000000 21 H 2.216344 1.080126 2.217383 3.304973 2.679372 22 O 2.437427 3.494567 3.414595 2.272493 2.815009 23 O 3.494425 2.437488 1.202140 2.272459 4.465869 21 22 23 21 H 0.000000 22 O 4.465468 0.000000 23 O 2.814966 4.485398 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412642 -1.366322 0.097263 2 6 0 -1.408741 1.368285 0.102527 3 6 0 -2.332052 0.705579 -0.699932 4 6 0 -2.333930 -0.697902 -0.702714 5 1 0 -1.288463 -2.441459 -0.008704 6 1 0 -1.281080 2.443408 0.000617 7 1 0 -2.868643 1.245937 -1.476563 8 1 0 -2.871926 -1.233619 -1.481593 9 6 0 -1.033088 0.777014 1.445374 10 1 0 -0.076968 1.178206 1.792806 11 1 0 -1.779877 1.138966 2.164226 12 6 0 -1.036817 -0.781312 1.442797 13 1 0 -1.786989 -1.142022 2.158749 14 1 0 -0.083347 -1.188226 1.790805 15 6 0 1.487581 1.137848 -0.193619 16 6 0 0.414617 0.699416 -1.112854 17 6 0 0.413292 -0.698520 -1.113470 18 6 0 1.485250 -1.139401 -0.194011 19 8 0 2.036155 -0.001472 0.407727 20 1 0 0.127459 1.340797 -1.933162 21 1 0 0.126358 -1.338574 -1.934853 22 8 0 1.879411 2.241464 0.077742 23 8 0 1.874767 -2.243931 0.076969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958887 0.8575831 0.6605641 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1559019060 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001011 -0.000052 0.000920 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310811 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052215 -0.000024521 0.000118194 2 6 0.000056499 0.000026848 0.000098596 3 6 -0.000043317 -0.000015550 -0.000034010 4 6 -0.000080146 0.000038761 -0.000099915 5 1 0.000015313 0.000000224 -0.000007562 6 1 -0.000003641 -0.000001195 -0.000023174 7 1 -0.000005381 -0.000006479 -0.000009919 8 1 -0.000003067 0.000002606 -0.000010733 9 6 0.000005492 0.000018290 -0.000017463 10 1 -0.000014641 -0.000000236 0.000002929 11 1 -0.000006346 0.000003452 -0.000008884 12 6 -0.000003241 -0.000029212 -0.000001838 13 1 0.000008096 -0.000005929 0.000005217 14 1 -0.000000290 0.000001486 -0.000001595 15 6 0.000002223 -0.000029403 0.000017620 16 6 -0.000017641 -0.000046916 -0.000047341 17 6 0.000032171 0.000057810 -0.000022610 18 6 0.000012645 0.000017980 -0.000006463 19 8 -0.000002386 -0.000001227 0.000014034 20 1 0.000014509 -0.000011661 0.000024212 21 1 -0.000011627 0.000003089 0.000005419 22 8 -0.000001236 0.000001230 0.000001869 23 8 -0.000006204 0.000000553 0.000003416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118194 RMS 0.000031392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118713 RMS 0.000013592 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03006 -0.00015 0.00164 0.00479 0.00870 Eigenvalues --- 0.01046 0.01259 0.01349 0.01531 0.01726 Eigenvalues --- 0.02081 0.02379 0.02625 0.02924 0.03297 Eigenvalues --- 0.03468 0.03585 0.03797 0.03987 0.04096 Eigenvalues --- 0.04217 0.04424 0.04568 0.04880 0.05075 Eigenvalues --- 0.05821 0.06172 0.06727 0.06823 0.07388 Eigenvalues --- 0.08116 0.09132 0.10277 0.10695 0.11096 Eigenvalues --- 0.13879 0.14844 0.15195 0.17931 0.19100 Eigenvalues --- 0.21345 0.21364 0.22195 0.23405 0.26145 Eigenvalues --- 0.29042 0.29677 0.30076 0.31710 0.33292 Eigenvalues --- 0.33813 0.33918 0.34258 0.34348 0.34492 Eigenvalues --- 0.34856 0.35959 0.36118 0.37643 0.39523 Eigenvalues --- 0.54447 0.93330 0.944441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D27 D4 D8 1 0.56170 0.55476 0.13738 -0.13649 0.13348 D32 D7 D3 D31 D28 1 -0.13241 0.13202 -0.12984 -0.12732 0.12434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06171 -0.06256 0.00002 -0.03006 2 R2 0.00261 -0.00737 -0.00002 -0.00015 3 R3 0.02265 -0.00449 0.00001 0.00164 4 R4 -0.45162 0.55476 0.00000 0.00479 5 R5 0.06230 -0.05172 0.00000 0.00870 6 R6 0.00261 0.00037 0.00001 0.01046 7 R7 0.02348 -0.02734 0.00001 0.01259 8 R8 -0.48403 0.56170 0.00001 0.01349 9 R9 -0.03783 0.06659 0.00000 0.01531 10 R10 -0.00057 0.00118 0.00000 0.01726 11 R11 -0.00057 0.00197 0.00000 0.02081 12 R12 0.00964 0.00341 0.00000 0.02379 13 R13 -0.00214 0.00058 0.00001 0.02625 14 R14 0.00058 0.00928 -0.00001 0.02924 15 R15 0.06058 0.02577 -0.00001 0.03297 16 R16 -0.00190 0.00173 0.00001 0.03468 17 R17 0.00100 -0.00230 0.00000 0.03585 18 R18 0.01910 -0.00375 0.00001 0.03797 19 R19 -0.00242 -0.00438 0.00001 0.03987 20 R20 -0.00212 -0.00048 0.00000 0.04096 21 R21 0.07308 -0.09155 0.00000 0.04217 22 R22 0.01225 -0.01072 0.00001 0.04424 23 R23 0.02039 -0.00231 0.00000 0.04568 24 R24 0.00710 -0.00232 0.00000 0.04880 25 R25 -0.00128 0.00170 0.00001 0.05075 26 R26 -0.00213 -0.00067 0.00000 0.05821 27 A1 -0.02074 0.02749 0.00000 0.06172 28 A2 -0.02424 0.01693 0.00001 0.06727 29 A3 0.02437 -0.05476 -0.00001 0.06823 30 A4 -0.01866 0.02375 -0.00001 0.07388 31 A5 0.05364 -0.05821 0.00002 0.08116 32 A6 0.06812 -0.04285 0.00000 0.09132 33 A7 -0.01980 0.00356 0.00000 0.10277 34 A8 -0.02720 0.03098 0.00002 0.10695 35 A9 0.03192 -0.07257 0.00002 0.11096 36 A10 -0.01415 0.01705 0.00001 0.13879 37 A11 0.04474 0.00324 0.00001 0.14844 38 A12 0.06385 -0.04832 -0.00003 0.15195 39 A13 -0.02072 0.02097 -0.00002 0.17931 40 A14 0.00940 0.00274 -0.00002 0.19100 41 A15 0.02487 -0.02012 -0.00002 0.21345 42 A16 -0.02108 0.02793 -0.00001 0.21364 43 A17 0.01110 -0.00791 0.00000 0.22195 44 A18 0.02441 -0.02085 0.00002 0.23405 45 A19 0.00078 -0.01357 -0.00002 0.26145 46 A20 0.00198 0.00187 -0.00001 0.29042 47 A21 -0.01265 0.01792 -0.00001 0.29677 48 A22 0.00917 0.00050 -0.00002 0.30076 49 A23 -0.00652 -0.00709 0.00000 0.31710 50 A24 0.00950 -0.00016 -0.00004 0.33292 51 A25 -0.05718 0.07588 0.00005 0.33813 52 A26 -0.02282 0.03057 -0.00003 0.33918 53 A27 0.01247 -0.01141 -0.00003 0.34258 54 A28 -0.00182 -0.00190 0.00000 0.34348 55 A29 0.00612 -0.00718 0.00006 0.34492 56 A30 0.00468 -0.00566 0.00005 0.34856 57 A31 0.00388 -0.00761 -0.00002 0.35959 58 A32 0.00725 -0.00851 0.00001 0.36118 59 A33 -0.00670 0.00542 -0.00011 0.37643 60 A34 -0.00044 0.00358 0.00001 0.39523 61 A35 0.03097 -0.04022 -0.00002 0.54447 62 A36 0.01715 0.01091 0.00000 0.93330 63 A37 0.10073 -0.07029 -0.00001 0.94444 64 A38 -0.01049 0.02020 0.000001000.00000 65 A39 -0.01671 -0.01253 0.000001000.00000 66 A40 -0.05343 0.04399 0.000001000.00000 67 A41 0.01302 -0.03732 0.000001000.00000 68 A42 0.03946 -0.02278 0.000001000.00000 69 A43 0.10146 -0.05255 0.000001000.00000 70 A44 -0.01497 0.00788 0.000001000.00000 71 A45 -0.05849 0.04672 0.000001000.00000 72 A46 -0.00916 0.00528 0.000001000.00000 73 A47 0.00897 -0.00329 0.000001000.00000 74 A48 -0.00756 0.00415 0.000001000.00000 75 A49 -0.00136 -0.00049 0.000001000.00000 76 A50 0.01290 -0.01053 0.000001000.00000 77 A51 -0.10288 0.09438 0.000001000.00000 78 D1 -0.04513 0.04438 0.000001000.00000 79 D2 0.02244 0.03773 0.000001000.00000 80 D3 0.11665 -0.12984 0.000001000.00000 81 D4 0.18422 -0.13649 0.000001000.00000 82 D5 0.02788 -0.05083 0.000001000.00000 83 D6 0.09545 -0.05748 0.000001000.00000 84 D7 -0.12320 0.13202 0.000001000.00000 85 D8 -0.12076 0.13348 0.000001000.00000 86 D9 -0.11024 0.11731 0.000001000.00000 87 D10 0.03349 -0.03724 0.000001000.00000 88 D11 0.03593 -0.03578 0.000001000.00000 89 D12 0.04644 -0.05195 0.000001000.00000 90 D13 -0.06002 0.04626 0.000001000.00000 91 D14 -0.05758 0.04772 0.000001000.00000 92 D15 -0.04706 0.03155 0.000001000.00000 93 D16 0.00511 0.00884 0.000001000.00000 94 D17 0.00818 -0.00259 0.000001000.00000 95 D18 0.02361 -0.01030 0.000001000.00000 96 D19 -0.00080 0.01407 0.000001000.00000 97 D20 0.00227 0.00264 0.000001000.00000 98 D21 0.01771 -0.00507 0.000001000.00000 99 D22 0.01112 0.01270 0.000001000.00000 100 D23 0.01419 0.00127 0.000001000.00000 101 D24 0.02962 -0.00644 0.000001000.00000 102 D25 0.03765 0.00527 0.000001000.00000 103 D26 -0.02602 -0.00777 0.000001000.00000 104 D27 -0.11740 0.13738 0.000001000.00000 105 D28 -0.18107 0.12434 0.000001000.00000 106 D29 -0.02971 0.04438 0.000001000.00000 107 D30 -0.09338 0.03134 0.000001000.00000 108 D31 0.08207 -0.12732 0.000001000.00000 109 D32 0.09434 -0.13241 0.000001000.00000 110 D33 0.09998 -0.12096 0.000001000.00000 111 D34 -0.06889 -0.00334 0.000001000.00000 112 D35 -0.05662 -0.00843 0.000001000.00000 113 D36 -0.05097 0.00302 0.000001000.00000 114 D37 0.01331 -0.02104 0.000001000.00000 115 D38 0.02558 -0.02613 0.000001000.00000 116 D39 0.03122 -0.01468 0.000001000.00000 117 D40 -0.01417 -0.00756 0.000001000.00000 118 D41 -0.00839 0.00187 0.000001000.00000 119 D42 -0.02067 0.02378 0.000001000.00000 120 D43 -0.00918 0.00426 0.000001000.00000 121 D44 -0.00341 0.01368 0.000001000.00000 122 D45 -0.01568 0.03560 0.000001000.00000 123 D46 -0.02233 -0.00213 0.000001000.00000 124 D47 -0.01656 0.00729 0.000001000.00000 125 D48 -0.02883 0.02920 0.000001000.00000 126 D49 0.00853 -0.01440 0.000001000.00000 127 D50 -0.05675 -0.00965 0.000001000.00000 128 D51 0.06962 0.00191 0.000001000.00000 129 D52 0.00434 0.00666 0.000001000.00000 130 D53 0.05020 -0.05163 0.000001000.00000 131 D54 0.04251 -0.04760 0.000001000.00000 132 D55 0.02904 -0.04395 0.000001000.00000 133 D56 0.01566 -0.00788 0.000001000.00000 134 D57 0.01017 -0.00782 0.000001000.00000 135 D58 -0.00108 0.00921 0.000001000.00000 136 D59 0.02986 0.00186 0.000001000.00000 137 D60 0.02437 0.00192 0.000001000.00000 138 D61 0.01312 0.01895 0.000001000.00000 139 D62 0.01660 0.00549 0.000001000.00000 140 D63 0.01111 0.00555 0.000001000.00000 141 D64 -0.00014 0.02258 0.000001000.00000 142 D65 0.07090 -0.06386 0.000001000.00000 143 D66 0.04688 0.02698 0.000001000.00000 144 D67 0.01903 0.02510 0.000001000.00000 145 D68 0.17882 -0.08143 0.000001000.00000 146 D69 0.04064 0.00038 0.000001000.00000 147 D70 0.01279 -0.00150 0.000001000.00000 148 D71 0.17258 -0.10803 0.000001000.00000 149 D72 -0.02609 -0.04201 0.000001000.00000 150 D73 -0.02062 -0.01823 0.000001000.00000 151 D74 0.00252 -0.00618 0.000001000.00000 152 D75 -0.04105 0.03150 0.000001000.00000 153 D76 0.11997 -0.08439 0.000001000.00000 154 D77 0.04007 -0.03870 0.000001000.00000 155 D78 -0.00350 -0.00102 0.000001000.00000 156 D79 0.15752 -0.11691 0.000001000.00000 157 D80 -0.11998 0.05675 0.000001000.00000 158 D81 -0.16355 0.09443 0.000001000.00000 159 D82 -0.00253 -0.02146 0.000001000.00000 160 D83 -0.03841 0.03653 0.000001000.00000 161 D84 0.13886 -0.08031 0.000001000.00000 162 D85 -0.03856 0.02389 0.000001000.00000 163 D86 -0.03559 0.04442 0.000001000.00000 164 D87 -0.01316 -0.02345 0.000001000.00000 165 D88 -0.01019 -0.00292 0.000001000.00000 166 D89 -0.17800 0.09735 0.000001000.00000 167 D90 -0.17503 0.11788 0.000001000.00000 168 D91 0.02378 0.04091 0.000001000.00000 169 D92 0.02124 0.02251 0.000001000.00000 RFO step: Lambda0=9.978443962D-09 Lambda=-1.50446029D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.09620842 RMS(Int)= 0.00340575 Iteration 2 RMS(Cart)= 0.00399914 RMS(Int)= 0.00163850 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00163850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62904 0.00012 0.00000 0.02356 0.02347 2.65252 R2 2.05500 0.00000 0.00000 0.00069 0.00069 2.05569 R3 2.86214 0.00000 0.00000 0.00199 0.00427 2.86640 R4 4.32820 0.00002 0.00000 -0.14766 -0.14739 4.18081 R5 2.62911 0.00007 0.00000 0.00610 0.00621 2.63532 R6 2.05500 0.00000 0.00000 -0.00004 -0.00004 2.05496 R7 2.86214 -0.00001 0.00000 -0.00865 -0.00644 2.85571 R8 4.32957 0.00002 0.00000 0.12669 0.12420 4.45376 R9 2.65220 -0.00001 0.00000 -0.00343 -0.00341 2.64880 R10 2.05544 0.00001 0.00000 0.00067 0.00067 2.05611 R11 2.05545 0.00001 0.00000 0.00001 0.00001 2.05546 R12 2.06649 -0.00001 0.00000 -0.00315 0.00045 2.06694 R13 2.07479 0.00000 0.00000 0.00097 0.00097 2.07576 R14 2.94482 0.00002 0.00000 -0.00020 0.00090 2.94573 R15 7.05834 -0.00001 0.00000 -0.15390 -0.15630 6.90204 R16 2.07479 0.00000 0.00000 -0.00085 -0.00085 2.07394 R17 2.06646 0.00000 0.00000 -0.00021 -0.00021 2.06625 R18 2.79556 0.00001 0.00000 -0.00427 -0.00456 2.79100 R19 2.64602 -0.00001 0.00000 0.00768 0.00805 2.65407 R20 2.27171 0.00000 0.00000 0.00111 0.00111 2.27282 R21 2.64172 -0.00005 0.00000 0.00048 -0.00142 2.64030 R22 2.04120 -0.00002 0.00000 -0.00497 -0.00180 2.03940 R23 2.79582 0.00000 0.00000 0.00869 0.00860 2.80442 R24 2.04114 0.00000 0.00000 0.00114 0.00114 2.04228 R25 2.64593 -0.00002 0.00000 -0.00998 -0.00940 2.63654 R26 2.27172 0.00000 0.00000 -0.00047 -0.00047 2.27125 A1 2.08817 -0.00001 0.00000 -0.00602 -0.00628 2.08188 A2 2.08240 0.00001 0.00000 0.00052 0.00047 2.08287 A3 1.65478 -0.00001 0.00000 0.00092 -0.00008 1.65469 A4 2.02652 0.00000 0.00000 -0.01096 -0.01127 2.01525 A5 1.71703 0.00000 0.00000 -0.00690 -0.00507 1.71196 A6 1.73065 0.00000 0.00000 0.04411 0.04292 1.77357 A7 2.08838 -0.00002 0.00000 -0.00170 -0.00207 2.08631 A8 2.08292 0.00001 0.00000 0.00772 0.00803 2.09095 A9 1.65402 0.00000 0.00000 0.00032 -0.00048 1.65354 A10 2.02631 0.00001 0.00000 0.00499 0.00487 2.03118 A11 1.71680 0.00000 0.00000 0.01446 0.01584 1.73265 A12 1.73044 0.00000 0.00000 -0.04041 -0.04126 1.68918 A13 2.06959 0.00000 0.00000 0.00131 0.00131 2.07090 A14 2.09739 0.00001 0.00000 0.00369 0.00363 2.10102 A15 2.08831 -0.00001 0.00000 -0.00169 -0.00190 2.08640 A16 2.06966 -0.00002 0.00000 -0.00949 -0.00982 2.05984 A17 2.09748 0.00002 0.00000 0.00196 0.00210 2.09957 A18 2.08817 0.00000 0.00000 0.00316 0.00299 2.09117 A19 1.93406 0.00000 0.00000 -0.01291 -0.01183 1.92223 A20 1.85782 -0.00001 0.00000 0.00648 0.00550 1.86332 A21 1.96961 0.00001 0.00000 -0.00404 -0.00517 1.96444 A22 1.83977 0.00000 0.00000 0.00266 0.00201 1.84178 A23 1.94926 -0.00001 0.00000 0.00737 0.00741 1.95666 A24 1.90617 0.00001 0.00000 0.00114 0.00274 1.90891 A25 1.31490 0.00000 0.00000 0.03979 0.03892 1.35382 A26 1.96960 -0.00001 0.00000 0.00204 0.00180 1.97139 A27 1.85758 0.00000 0.00000 -0.00321 -0.00331 1.85427 A28 1.93409 0.00001 0.00000 0.00570 0.00598 1.94007 A29 1.90614 0.00001 0.00000 0.00253 0.00340 1.90954 A30 1.94927 0.00000 0.00000 -0.00363 -0.00434 1.94493 A31 1.84001 0.00000 0.00000 -0.00385 -0.00389 1.83612 A32 1.88585 0.00001 0.00000 0.00486 0.00377 1.88962 A33 2.27674 -0.00001 0.00000 0.00198 0.00255 2.27929 A34 2.12040 0.00000 0.00000 -0.00689 -0.00637 2.11403 A35 1.73257 -0.00001 0.00000 0.04139 0.04118 1.77375 A36 1.86651 0.00001 0.00000 -0.01566 -0.01944 1.84707 A37 1.58874 0.00000 0.00000 -0.03941 -0.03580 1.55293 A38 1.87269 -0.00001 0.00000 -0.00141 -0.00184 1.87086 A39 2.08144 0.00000 0.00000 0.00117 -0.00078 2.08066 A40 2.20582 0.00000 0.00000 0.01112 0.01328 2.21910 A41 1.86721 0.00001 0.00000 0.01528 0.00966 1.87687 A42 1.73373 -0.00001 0.00000 -0.04114 -0.03968 1.69406 A43 1.58823 0.00000 0.00000 0.05260 0.05549 1.64372 A44 1.87238 0.00000 0.00000 -0.00049 -0.00067 1.87172 A45 2.20578 0.00000 0.00000 -0.00719 -0.00746 2.19831 A46 2.08115 0.00000 0.00000 -0.01106 -0.01081 2.07035 A47 1.88597 0.00001 0.00000 0.00023 -0.00074 1.88522 A48 2.27661 -0.00001 0.00000 -0.00597 -0.00547 2.27115 A49 2.12041 0.00000 0.00000 0.00562 0.00604 2.12645 A50 1.89923 -0.00002 0.00000 -0.00094 -0.00108 1.89815 A51 0.69372 0.00001 0.00000 0.08913 0.09019 0.78391 D1 -2.97066 0.00001 0.00000 -0.02100 -0.02038 -2.99104 D2 -0.08137 0.00001 0.00000 -0.04000 -0.04007 -0.12144 D3 0.62136 0.00000 0.00000 0.02238 0.02265 0.64401 D4 -2.77254 0.00000 0.00000 0.00338 0.00295 -2.76958 D5 -1.18198 0.00000 0.00000 -0.02979 -0.02767 -1.20965 D6 1.70730 0.00000 0.00000 -0.04879 -0.04736 1.65994 D7 -0.58924 0.00000 0.00000 0.01734 0.01677 -0.57247 D8 1.50122 0.00000 0.00000 0.01953 0.01984 1.52106 D9 -2.79005 0.00000 0.00000 0.01604 0.01637 -2.77368 D10 2.98731 -0.00001 0.00000 0.05812 0.05711 3.04442 D11 -1.20541 0.00000 0.00000 0.06031 0.06017 -1.14524 D12 0.78650 0.00000 0.00000 0.05682 0.05670 0.84320 D13 1.17065 -0.00001 0.00000 0.04515 0.04305 1.21370 D14 -3.02208 0.00000 0.00000 0.04734 0.04611 -2.97596 D15 -1.03016 0.00000 0.00000 0.04385 0.04265 -0.98752 D16 1.01347 0.00001 0.00000 0.14227 0.14325 1.15672 D17 2.95785 0.00002 0.00000 0.13011 0.12977 3.08762 D18 -1.23326 0.00001 0.00000 0.12462 0.12406 -1.10920 D19 3.12422 0.00000 0.00000 0.13500 0.13585 -3.02312 D20 -1.21458 0.00000 0.00000 0.12285 0.12236 -1.09222 D21 0.87749 0.00000 0.00000 0.11735 0.11666 0.99415 D22 -1.09394 0.00000 0.00000 0.13296 0.13384 -0.96010 D23 0.85044 0.00000 0.00000 0.12080 0.12036 0.97080 D24 2.94251 0.00000 0.00000 0.11531 0.11465 3.05716 D25 2.97005 -0.00001 0.00000 -0.01038 -0.01118 2.95887 D26 0.08086 0.00000 0.00000 -0.02481 -0.02480 0.05606 D27 -0.62071 0.00000 0.00000 0.01818 0.01785 -0.60285 D28 2.77329 0.00000 0.00000 0.00375 0.00423 2.77752 D29 1.18206 0.00000 0.00000 -0.02714 -0.02898 1.15308 D30 -1.70714 0.00000 0.00000 -0.04156 -0.04260 -1.74974 D31 2.78703 0.00000 0.00000 0.02005 0.02004 2.80707 D32 -1.50442 0.00000 0.00000 0.02036 0.01955 -1.48487 D33 0.58625 0.00001 0.00000 0.02365 0.02350 0.60974 D34 -0.78821 0.00000 0.00000 0.04590 0.04640 -0.74181 D35 1.20353 0.00000 0.00000 0.04622 0.04591 1.24944 D36 -2.98899 0.00001 0.00000 0.04951 0.04986 -2.93913 D37 1.02802 0.00001 0.00000 0.04194 0.04347 1.07149 D38 3.01976 0.00000 0.00000 0.04226 0.04298 3.06273 D39 -1.17276 0.00001 0.00000 0.04555 0.04692 -1.12584 D40 -2.96094 -0.00001 0.00000 0.12361 0.12327 -2.83768 D41 -1.01689 -0.00002 0.00000 0.13366 0.13118 -0.88571 D42 1.22991 -0.00001 0.00000 0.12551 0.12733 1.35724 D43 1.21148 0.00001 0.00000 0.12260 0.12250 1.33397 D44 -3.12765 0.00000 0.00000 0.13265 0.13041 -2.99724 D45 -0.88085 0.00001 0.00000 0.12450 0.12656 -0.75430 D46 -0.85322 0.00000 0.00000 0.12385 0.12397 -0.72925 D47 1.09083 -0.00001 0.00000 0.13390 0.13188 1.22272 D48 -2.94555 0.00000 0.00000 0.12575 0.12803 -2.81752 D49 0.00023 0.00000 0.00000 -0.04310 -0.04288 -0.04265 D50 -2.89044 0.00000 0.00000 -0.02404 -0.02316 -2.91360 D51 2.89076 0.00000 0.00000 -0.02797 -0.02856 2.86220 D52 0.00010 0.00000 0.00000 -0.00890 -0.00884 -0.00874 D53 -0.48994 -0.00001 0.00000 -0.02430 -0.02844 -0.51838 D54 -2.49301 0.00000 0.00000 -0.02716 -0.03031 -2.52332 D55 1.72214 0.00000 0.00000 -0.03403 -0.03880 1.68334 D56 0.00197 0.00000 0.00000 -0.03595 -0.03535 -0.03338 D57 -2.06029 -0.00001 0.00000 -0.03488 -0.03459 -2.09488 D58 2.19461 0.00000 0.00000 -0.02959 -0.02938 2.16523 D59 -2.19064 0.00000 0.00000 -0.02134 -0.02132 -2.21196 D60 2.03029 -0.00001 0.00000 -0.02027 -0.02057 2.00972 D61 0.00201 -0.00001 0.00000 -0.01498 -0.01536 -0.01335 D62 2.06455 0.00000 0.00000 -0.02960 -0.02987 2.03468 D63 0.00229 0.00000 0.00000 -0.02853 -0.02912 -0.02683 D64 -2.02599 0.00000 0.00000 -0.02324 -0.02391 -2.04990 D65 -1.67001 0.00000 0.00000 0.15161 0.14754 -1.52246 D66 1.86444 0.00000 0.00000 0.06779 0.06460 1.92904 D67 -0.07471 0.00000 0.00000 0.06882 0.06985 -0.00486 D68 -2.73545 0.00000 0.00000 0.04610 0.04642 -2.68903 D69 -1.25557 0.00000 0.00000 0.07019 0.06716 -1.18840 D70 3.08846 0.00000 0.00000 0.07122 0.07242 -3.12231 D71 0.42773 0.00000 0.00000 0.04850 0.04898 0.47671 D72 0.12233 0.00000 0.00000 -0.03721 -0.03860 0.08373 D73 -3.03852 0.00000 0.00000 -0.03924 -0.04076 -3.07928 D74 0.00187 0.00000 0.00000 -0.15035 -0.14926 -0.14738 D75 -1.84505 0.00001 0.00000 -0.11022 -0.10837 -1.95342 D76 1.82293 0.00000 0.00000 -0.07067 -0.06999 1.75294 D77 1.84734 -0.00001 0.00000 -0.11087 -0.11186 1.73548 D78 0.00041 0.00000 0.00000 -0.07073 -0.07097 -0.07056 D79 -2.61479 -0.00001 0.00000 -0.03118 -0.03259 -2.64738 D80 -1.81930 -0.00001 0.00000 -0.09000 -0.09156 -1.91086 D81 2.61696 0.00000 0.00000 -0.04987 -0.05067 2.56629 D82 0.00176 -0.00001 0.00000 -0.01032 -0.01229 -0.01053 D83 -1.22041 0.00000 0.00000 0.03994 0.03334 -1.18707 D84 2.50182 0.00000 0.00000 0.01702 0.01047 2.51230 D85 -1.86625 0.00000 0.00000 0.04977 0.05455 -1.81171 D86 1.25399 -0.00001 0.00000 0.04301 0.04683 1.30082 D87 0.07403 0.00000 0.00000 0.04991 0.04942 0.12345 D88 -3.08890 0.00000 0.00000 0.04316 0.04170 -3.04721 D89 2.73362 0.00001 0.00000 0.01477 0.01523 2.74885 D90 -0.42932 0.00000 0.00000 0.00802 0.00751 -0.42181 D91 -0.12209 0.00000 0.00000 -0.00596 -0.00481 -0.12690 D92 3.03856 0.00000 0.00000 0.00023 0.00230 3.04085 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.420244 0.001800 NO RMS Displacement 0.096036 0.001200 NO Predicted change in Energy=-5.480779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240972 -1.441309 0.130224 2 6 0 -1.272801 1.286562 0.018475 3 6 0 -2.204459 0.581698 -0.743070 4 6 0 -2.211334 -0.818057 -0.669895 5 1 0 -1.135429 -2.523352 0.092800 6 1 0 -1.137088 2.351953 -0.151957 7 1 0 -2.755270 1.080056 -1.538115 8 1 0 -2.772426 -1.395102 -1.401531 9 6 0 -0.867152 0.767134 1.378362 10 1 0 0.081239 1.217053 1.685726 11 1 0 -1.613689 1.136891 2.094282 12 6 0 -0.823369 -0.790035 1.434923 13 1 0 -1.528836 -1.147306 2.195937 14 1 0 0.156246 -1.150703 1.760230 15 6 0 1.697129 0.775239 -0.220836 16 6 0 0.598513 0.471983 -1.160206 17 6 0 0.453836 -0.917334 -1.191796 18 6 0 1.529515 -1.490951 -0.345489 19 8 0 2.182723 -0.437501 0.294927 20 1 0 0.377201 1.168437 -1.954341 21 1 0 0.085835 -1.498184 -2.025560 22 8 0 2.156513 1.829261 0.132084 23 8 0 1.838192 -2.637022 -0.156322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730345 0.000000 3 C 2.404892 1.394550 0.000000 4 C 1.403651 2.405020 1.401683 0.000000 5 H 1.087823 3.813115 3.388634 2.155762 0.000000 6 H 3.805161 1.087438 2.150000 3.386920 4.881445 7 H 3.381380 2.159474 1.088049 2.156966 4.274145 8 H 2.166509 3.384762 2.159605 1.087702 2.487114 9 C 2.564139 1.511175 2.514607 2.918050 3.542872 10 H 3.351823 2.148950 3.395165 3.866073 4.243622 11 H 3.262446 2.108929 2.950900 3.437976 4.199053 12 C 1.516835 2.553541 2.921081 2.521407 2.214287 13 H 2.106293 3.275761 3.476159 2.964322 2.543906 14 H 2.166470 3.319059 3.852357 3.409047 2.516528 15 C 3.697130 3.023113 3.941139 4.244565 4.359180 16 C 2.951203 2.356829 2.835964 3.130471 3.680843 17 C 2.212389 3.050114 3.084637 2.717604 2.599085 18 C 2.811471 3.962326 4.289115 3.814706 2.891345 19 O 3.571617 3.871624 4.622074 4.514803 3.924507 20 H 3.711425 2.574580 2.911427 3.506633 4.484210 21 H 2.532007 3.711978 3.349050 2.752705 2.651396 22 O 4.715882 3.473849 4.619566 5.170064 5.457441 23 O 3.315584 5.010324 5.200717 4.468899 2.986202 6 7 8 9 10 6 H 0.000000 7 H 2.481465 0.000000 8 H 4.275066 2.478983 0.000000 9 C 2.219547 3.488373 4.004140 0.000000 10 H 2.479797 4.296243 4.949537 1.093776 0.000000 11 H 2.597905 3.807984 4.469269 1.098444 1.745315 12 C 3.533934 4.008545 3.494338 1.558811 2.215767 13 H 4.232125 4.517568 3.814406 2.184339 2.905659 14 H 4.194969 4.932777 4.316664 2.207094 2.370115 15 C 3.244003 4.653170 5.106990 3.022092 2.537968 16 C 2.750120 3.429348 3.861020 2.946118 2.986977 17 C 3.781606 3.795770 3.268183 3.344870 3.602024 18 C 4.681467 5.137297 4.430701 3.716803 3.681932 19 O 4.359117 5.481495 5.324328 3.453507 3.014649 20 H 2.634837 3.161239 4.098474 3.579995 3.652402 21 H 4.453030 3.867402 2.927404 4.198396 4.598497 22 O 3.346893 5.241802 6.086291 3.438586 2.663712 23 O 5.808802 6.068436 4.934644 4.611119 4.618866 11 12 13 14 15 11 H 0.000000 12 C 2.184583 0.000000 13 H 2.288032 1.097482 0.000000 14 H 2.911589 1.093413 1.740503 0.000000 15 C 4.056117 3.397725 4.465851 3.163573 0.000000 16 C 3.990943 3.217006 4.290850 3.370112 1.476935 17 C 4.392359 2.923545 3.931998 2.976152 2.313730 18 C 4.768414 3.032691 3.991296 2.536866 2.275796 19 O 4.486550 3.234264 4.230050 2.600457 1.404475 20 H 4.511760 4.094398 5.120590 4.384663 2.214013 21 H 5.177364 3.647337 4.533355 3.802355 3.319902 22 O 4.306277 4.175859 5.167324 3.941080 1.202726 23 O 5.587766 3.609340 4.369125 2.951484 3.415785 16 17 18 19 20 16 C 0.000000 17 C 1.397187 0.000000 18 C 2.320267 1.484034 0.000000 19 O 2.335443 2.330158 1.395195 0.000000 20 H 1.079203 2.222114 3.314903 3.301235 0.000000 21 H 2.212065 1.080728 2.215154 3.302521 2.683437 22 O 2.437126 3.492213 3.412479 2.272755 2.820604 23 O 3.494352 2.438437 1.201892 2.271611 4.455209 21 22 23 21 H 0.000000 22 O 4.473816 0.000000 23 O 2.803883 4.486891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170145 -1.412851 0.283610 2 6 0 -1.636127 1.253855 -0.071811 3 6 0 -2.425130 0.344230 -0.775249 4 6 0 -2.209285 -1.026515 -0.577303 5 1 0 -0.891745 -2.462712 0.343966 6 1 0 -1.669029 2.308293 -0.335629 7 1 0 -3.030355 0.676050 -1.616349 8 1 0 -2.653776 -1.747994 -1.259205 9 6 0 -1.183691 0.926909 1.332489 10 1 0 -0.326933 1.549181 1.606516 11 1 0 -1.996007 1.231887 2.006069 12 6 0 -0.892250 -0.591832 1.528395 13 1 0 -1.548566 -0.990984 2.312228 14 1 0 0.124802 -0.759779 1.893019 15 6 0 1.382048 1.210497 -0.239009 16 6 0 0.367997 0.653232 -1.156884 17 6 0 0.448583 -0.738626 -1.065392 18 6 0 1.582641 -1.055134 -0.162014 19 8 0 2.043778 0.141629 0.387239 20 1 0 0.056162 1.233125 -2.011963 21 1 0 0.197580 -1.441502 -1.847016 22 8 0 1.658400 2.351526 0.022200 23 8 0 2.066573 -2.115424 0.131482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001615 0.8586557 0.6610364 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6054932393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997886 0.045458 -0.001778 -0.046420 Ang= 7.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678509921 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004430962 0.000449845 -0.004386680 2 6 -0.000907892 -0.001874812 -0.003208373 3 6 0.002046677 0.001043122 0.001622264 4 6 0.004475456 -0.000761081 0.004236891 5 1 -0.000085397 0.000049398 -0.000464857 6 1 -0.000110372 -0.000022915 0.000085063 7 1 0.000213731 0.000345146 0.000421736 8 1 0.000064391 -0.000265935 0.000495983 9 6 -0.000368610 0.000085071 0.000183135 10 1 -0.000110400 -0.000750124 0.000497763 11 1 -0.000116007 -0.000100608 0.000032202 12 6 -0.000230230 0.000816828 -0.000081185 13 1 -0.000313125 0.000395599 -0.000069664 14 1 -0.000125487 -0.000207387 -0.000526670 15 6 -0.000104606 0.001152181 -0.000576633 16 6 0.000234592 0.002682491 0.001727995 17 6 0.000155618 -0.002809985 0.000873822 18 6 0.000076691 -0.000076980 -0.000029045 19 8 -0.000263297 0.000028661 -0.000046944 20 1 -0.001068313 -0.000004369 -0.000396882 21 1 0.000221307 -0.000118026 0.000015364 22 8 0.000582837 -0.000101898 -0.000512959 23 8 0.000163397 0.000045779 0.000107675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004475456 RMS 0.001352015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005699947 RMS 0.000647087 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03010 0.00143 0.00250 0.00481 0.00874 Eigenvalues --- 0.01059 0.01257 0.01349 0.01534 0.01725 Eigenvalues --- 0.02081 0.02376 0.02621 0.02925 0.03298 Eigenvalues --- 0.03462 0.03582 0.03799 0.03990 0.04102 Eigenvalues --- 0.04235 0.04438 0.04573 0.04892 0.05074 Eigenvalues --- 0.05833 0.06178 0.06723 0.06813 0.07388 Eigenvalues --- 0.08128 0.09130 0.10252 0.10704 0.11052 Eigenvalues --- 0.13873 0.14837 0.15187 0.17923 0.19076 Eigenvalues --- 0.21331 0.21366 0.22203 0.23428 0.26143 Eigenvalues --- 0.28966 0.29678 0.30011 0.31667 0.33306 Eigenvalues --- 0.33840 0.33930 0.34265 0.34348 0.34533 Eigenvalues --- 0.34885 0.35961 0.36117 0.37757 0.39483 Eigenvalues --- 0.54453 0.93331 0.944441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D27 D4 D32 1 0.56015 0.55653 0.13654 -0.13539 -0.13446 D8 D7 D3 D31 D28 1 0.13158 0.13066 -0.12985 -0.12928 0.12420 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 -0.06080 -0.00051 -0.03010 2 R2 0.00239 -0.00741 0.00045 0.00143 3 R3 0.02376 -0.00892 0.00164 0.00250 4 R4 -0.41073 0.56015 0.00024 0.00481 5 R5 0.06220 -0.05374 0.00052 0.00874 6 R6 0.00257 0.00038 -0.00097 0.01059 7 R7 0.02121 -0.02395 -0.00020 0.01257 8 R8 -0.50745 0.55653 0.00019 0.01349 9 R9 -0.03591 0.06703 0.00020 0.01534 10 R10 -0.00072 0.00116 0.00038 0.01725 11 R11 -0.00056 0.00197 -0.00063 0.02081 12 R12 0.00979 0.00211 -0.00039 0.02376 13 R13 -0.00234 0.00054 -0.00012 0.02621 14 R14 -0.00073 0.00888 0.00063 0.02925 15 R15 0.10000 0.03164 -0.00018 0.03298 16 R16 -0.00165 0.00177 0.00009 0.03462 17 R17 0.00101 -0.00229 0.00021 0.03582 18 R18 0.02040 -0.00427 -0.00005 0.03799 19 R19 -0.00404 -0.00552 -0.00030 0.03990 20 R20 -0.00234 -0.00052 0.00045 0.04102 21 R21 0.07233 -0.09147 -0.00039 0.04235 22 R22 0.01233 -0.01144 -0.00099 0.04438 23 R23 0.01725 -0.00166 -0.00051 0.04573 24 R24 0.00667 -0.00235 -0.00067 0.04892 25 R25 0.00051 0.00215 0.00022 0.05074 26 R26 -0.00196 -0.00066 0.00002 0.05833 27 A1 -0.01879 0.02822 0.00047 0.06178 28 A2 -0.02467 0.01836 -0.00025 0.06723 29 A3 0.02213 -0.05330 0.00033 0.06813 30 A4 -0.02060 0.02836 0.00083 0.07388 31 A5 0.05441 -0.05927 -0.00078 0.08128 32 A6 0.05841 -0.04453 0.00004 0.09130 33 A7 -0.01986 0.00488 -0.00036 0.10252 34 A8 -0.02702 0.02882 -0.00068 0.10704 35 A9 0.03307 -0.07453 -0.00079 0.11052 36 A10 -0.01141 0.01396 0.00025 0.13873 37 A11 0.03914 0.00299 -0.00031 0.14837 38 A12 0.07064 -0.04388 0.00097 0.15187 39 A13 -0.01848 0.01811 0.00082 0.17923 40 A14 0.00720 0.00381 0.00038 0.19076 41 A15 0.02316 -0.01876 0.00039 0.21331 42 A16 -0.02076 0.03042 -0.00016 0.21366 43 A17 0.01191 -0.00897 -0.00029 0.22203 44 A18 0.02518 -0.02199 -0.00043 0.23428 45 A19 0.00522 -0.01443 0.00111 0.26143 46 A20 0.00221 -0.00003 -0.00039 0.28966 47 A21 -0.01480 0.02272 0.00007 0.29678 48 A22 0.00822 0.00167 0.00033 0.30011 49 A23 -0.00717 -0.01009 0.00005 0.31667 50 A24 0.00842 -0.00059 0.00165 0.33306 51 A25 -0.06640 0.07473 -0.00223 0.33840 52 A26 -0.01896 0.02641 0.00178 0.33930 53 A27 0.01173 -0.00986 0.00114 0.34265 54 A28 -0.00437 -0.00097 0.00004 0.34348 55 A29 0.00439 -0.00644 0.00295 0.34533 56 A30 0.00429 -0.00408 -0.00275 0.34885 57 A31 0.00530 -0.00810 0.00082 0.35961 58 A32 0.00688 -0.00962 -0.00034 0.36117 59 A33 -0.00751 0.00586 0.00516 0.37757 60 A34 0.00078 0.00430 -0.00031 0.39483 61 A35 0.02266 -0.04513 0.00047 0.54453 62 A36 0.02312 0.01189 -0.00002 0.93331 63 A37 0.10257 -0.06537 0.00015 0.94444 64 A38 -0.01198 0.02174 0.000001000.00000 65 A39 -0.01411 -0.01264 0.000001000.00000 66 A40 -0.05177 0.03990 0.000001000.00000 67 A41 0.01165 -0.03912 0.000001000.00000 68 A42 0.04279 -0.01708 0.000001000.00000 69 A43 0.09181 -0.05882 0.000001000.00000 70 A44 -0.01235 0.00585 0.000001000.00000 71 A45 -0.06261 0.05260 0.000001000.00000 72 A46 -0.00754 0.00693 0.000001000.00000 73 A47 0.00819 -0.00190 0.000001000.00000 74 A48 -0.00571 0.00375 0.000001000.00000 75 A49 -0.00237 -0.00133 0.000001000.00000 76 A50 0.01283 -0.01104 0.000001000.00000 77 A51 -0.12320 0.09104 0.000001000.00000 78 D1 -0.03982 0.04508 0.000001000.00000 79 D2 0.03067 0.03954 0.000001000.00000 80 D3 0.10867 -0.12985 0.000001000.00000 81 D4 0.17916 -0.13539 0.000001000.00000 82 D5 0.03278 -0.04967 0.000001000.00000 83 D6 0.10327 -0.05521 0.000001000.00000 84 D7 -0.12531 0.13066 0.000001000.00000 85 D8 -0.12320 0.13158 0.000001000.00000 86 D9 -0.11261 0.11611 0.000001000.00000 87 D10 0.01715 -0.03792 0.000001000.00000 88 D11 0.01926 -0.03700 0.000001000.00000 89 D12 0.02986 -0.05247 0.000001000.00000 90 D13 -0.07087 0.04549 0.000001000.00000 91 D14 -0.06875 0.04641 0.000001000.00000 92 D15 -0.05816 0.03094 0.000001000.00000 93 D16 -0.03101 0.00372 0.000001000.00000 94 D17 -0.02496 -0.00638 0.000001000.00000 95 D18 -0.00917 -0.01276 0.000001000.00000 96 D19 -0.03567 0.01049 0.000001000.00000 97 D20 -0.02962 0.00040 0.000001000.00000 98 D21 -0.01383 -0.00599 0.000001000.00000 99 D22 -0.02473 0.01002 0.000001000.00000 100 D23 -0.01868 -0.00008 0.000001000.00000 101 D24 -0.00289 -0.00646 0.000001000.00000 102 D25 0.03915 0.00588 0.000001000.00000 103 D26 -0.02010 -0.00647 0.000001000.00000 104 D27 -0.11932 0.13654 0.000001000.00000 105 D28 -0.17857 0.12420 0.000001000.00000 106 D29 -0.02220 0.04621 0.000001000.00000 107 D30 -0.08145 0.03386 0.000001000.00000 108 D31 0.07559 -0.12928 0.000001000.00000 109 D32 0.08900 -0.13446 0.000001000.00000 110 D33 0.09213 -0.12186 0.000001000.00000 111 D34 -0.07986 -0.00490 0.000001000.00000 112 D35 -0.06644 -0.01008 0.000001000.00000 113 D36 -0.06332 0.00252 0.000001000.00000 114 D37 0.00024 -0.02177 0.000001000.00000 115 D38 0.01365 -0.02695 0.000001000.00000 116 D39 0.01678 -0.01435 0.000001000.00000 117 D40 -0.04390 -0.01117 0.000001000.00000 118 D41 -0.04044 -0.00095 0.000001000.00000 119 D42 -0.05486 0.02096 0.000001000.00000 120 D43 -0.03897 0.00111 0.000001000.00000 121 D44 -0.03551 0.01133 0.000001000.00000 122 D45 -0.04994 0.03325 0.000001000.00000 123 D46 -0.05344 -0.00310 0.000001000.00000 124 D47 -0.04998 0.00712 0.000001000.00000 125 D48 -0.06440 0.02903 0.000001000.00000 126 D49 0.01738 -0.01120 0.000001000.00000 127 D50 -0.05066 -0.00773 0.000001000.00000 128 D51 0.07395 0.00414 0.000001000.00000 129 D52 0.00591 0.00761 0.000001000.00000 130 D53 0.06136 -0.05391 0.000001000.00000 131 D54 0.05192 -0.04790 0.000001000.00000 132 D55 0.04055 -0.04274 0.000001000.00000 133 D56 0.02452 -0.00684 0.000001000.00000 134 D57 0.01874 -0.00670 0.000001000.00000 135 D58 0.00710 0.00949 0.000001000.00000 136 D59 0.03480 0.00259 0.000001000.00000 137 D60 0.02901 0.00274 0.000001000.00000 138 D61 0.01737 0.01892 0.000001000.00000 139 D62 0.02362 0.00694 0.000001000.00000 140 D63 0.01784 0.00708 0.000001000.00000 141 D64 0.00619 0.02327 0.000001000.00000 142 D65 0.02998 -0.06425 0.000001000.00000 143 D66 0.03227 0.02471 0.000001000.00000 144 D67 0.00161 0.02275 0.000001000.00000 145 D68 0.16228 -0.08159 0.000001000.00000 146 D69 0.02515 -0.00179 0.000001000.00000 147 D70 -0.00550 -0.00375 0.000001000.00000 148 D71 0.15516 -0.10809 0.000001000.00000 149 D72 -0.01637 -0.03969 0.000001000.00000 150 D73 -0.01021 -0.01613 0.000001000.00000 151 D74 0.03124 0.00607 0.000001000.00000 152 D75 -0.01639 0.03833 0.000001000.00000 153 D76 0.13036 -0.07786 0.000001000.00000 154 D77 0.06148 -0.03087 0.000001000.00000 155 D78 0.01386 0.00139 0.000001000.00000 156 D79 0.16061 -0.11480 0.000001000.00000 157 D80 -0.10154 0.06564 0.000001000.00000 158 D81 -0.14916 0.09790 0.000001000.00000 159 D82 -0.00241 -0.01829 0.000001000.00000 160 D83 -0.04746 0.03753 0.000001000.00000 161 D84 0.13401 -0.08005 0.000001000.00000 162 D85 -0.04993 0.02166 0.000001000.00000 163 D86 -0.04529 0.04252 0.000001000.00000 164 D87 -0.02425 -0.02547 0.000001000.00000 165 D88 -0.01961 -0.00461 0.000001000.00000 166 D89 -0.17912 0.09810 0.000001000.00000 167 D90 -0.17449 0.11896 0.000001000.00000 168 D91 0.02345 0.04144 0.000001000.00000 169 D92 0.01936 0.02256 0.000001000.00000 RFO step: Lambda0=8.804441355D-06 Lambda=-1.22225266D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06213944 RMS(Int)= 0.00143430 Iteration 2 RMS(Cart)= 0.00168488 RMS(Int)= 0.00069321 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00069321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65252 -0.00570 0.00000 -0.02225 -0.02225 2.63027 R2 2.05569 -0.00004 0.00000 -0.00062 -0.00062 2.05507 R3 2.86640 -0.00030 0.00000 -0.00356 -0.00259 2.86382 R4 4.18081 -0.00013 0.00000 0.11426 0.11433 4.29514 R5 2.63532 -0.00352 0.00000 -0.00735 -0.00737 2.62795 R6 2.05496 -0.00005 0.00000 -0.00002 -0.00002 2.05495 R7 2.85571 -0.00017 0.00000 0.00337 0.00430 2.86001 R8 4.45376 -0.00125 0.00000 -0.09310 -0.09416 4.35960 R9 2.64880 0.00043 0.00000 0.00280 0.00279 2.65158 R10 2.05611 -0.00026 0.00000 -0.00067 -0.00067 2.05544 R11 2.05546 -0.00023 0.00000 -0.00007 -0.00007 2.05539 R12 2.06694 -0.00008 0.00000 -0.00294 -0.00141 2.06553 R13 2.07576 0.00007 0.00000 -0.00070 -0.00070 2.07506 R14 2.94573 -0.00073 0.00000 -0.00185 -0.00128 2.94445 R15 6.90204 0.00039 0.00000 0.09927 0.09825 7.00029 R16 2.07394 0.00002 0.00000 0.00061 0.00061 2.07455 R17 2.06625 -0.00020 0.00000 -0.00001 -0.00001 2.06624 R18 2.79100 -0.00049 0.00000 0.00322 0.00307 2.79408 R19 2.65407 0.00043 0.00000 -0.00650 -0.00637 2.64771 R20 2.27282 -0.00002 0.00000 -0.00085 -0.00085 2.27198 R21 2.64030 0.00210 0.00000 0.00365 0.00283 2.64313 R22 2.03940 0.00016 0.00000 -0.00052 0.00085 2.04024 R23 2.80442 -0.00002 0.00000 -0.00636 -0.00636 2.79806 R24 2.04228 -0.00002 0.00000 -0.00089 -0.00089 2.04139 R25 2.63654 0.00049 0.00000 0.00680 0.00706 2.64360 R26 2.27125 0.00001 0.00000 0.00029 0.00029 2.27153 A1 2.08188 0.00049 0.00000 0.00715 0.00697 2.08885 A2 2.08287 -0.00083 0.00000 -0.00118 -0.00133 2.08154 A3 1.65469 0.00030 0.00000 -0.00120 -0.00170 1.65300 A4 2.01525 0.00028 0.00000 0.00838 0.00826 2.02351 A5 1.71196 -0.00007 0.00000 0.00420 0.00496 1.71692 A6 1.77357 -0.00009 0.00000 -0.03316 -0.03362 1.73995 A7 2.08631 0.00033 0.00000 0.00011 -0.00004 2.08627 A8 2.09095 -0.00066 0.00000 -0.00836 -0.00830 2.08265 A9 1.65354 0.00007 0.00000 0.00380 0.00365 1.65718 A10 2.03118 0.00024 0.00000 -0.00020 -0.00028 2.03090 A11 1.73265 -0.00026 0.00000 -0.01282 -0.01235 1.72030 A12 1.68918 0.00039 0.00000 0.02965 0.02927 1.71846 A13 2.07090 0.00029 0.00000 0.00031 0.00033 2.07123 A14 2.10102 -0.00062 0.00000 -0.00364 -0.00367 2.09734 A15 2.08640 0.00034 0.00000 0.00164 0.00156 2.08796 A16 2.05984 0.00105 0.00000 0.00886 0.00885 2.06869 A17 2.09957 -0.00093 0.00000 -0.00284 -0.00287 2.09671 A18 2.09117 -0.00008 0.00000 -0.00190 -0.00206 2.08911 A19 1.92223 0.00019 0.00000 0.00927 0.00968 1.93191 A20 1.86332 0.00027 0.00000 -0.00266 -0.00315 1.86017 A21 1.96444 -0.00049 0.00000 0.00296 0.00262 1.96706 A22 1.84178 0.00000 0.00000 0.00042 0.00018 1.84195 A23 1.95666 0.00023 0.00000 -0.00695 -0.00700 1.94967 A24 1.90891 -0.00018 0.00000 -0.00317 -0.00251 1.90639 A25 1.35382 -0.00029 0.00000 -0.02896 -0.02942 1.32440 A26 1.97139 0.00052 0.00000 0.00136 0.00126 1.97266 A27 1.85427 -0.00006 0.00000 0.00262 0.00260 1.85687 A28 1.94007 -0.00049 0.00000 -0.00662 -0.00652 1.93355 A29 1.90954 -0.00042 0.00000 -0.00377 -0.00345 1.90609 A30 1.94493 0.00014 0.00000 0.00338 0.00313 1.94806 A31 1.83612 0.00027 0.00000 0.00311 0.00310 1.83922 A32 1.88962 -0.00046 0.00000 -0.00231 -0.00288 1.88674 A33 2.27929 0.00036 0.00000 -0.00211 -0.00182 2.27747 A34 2.11403 0.00010 0.00000 0.00452 0.00479 2.11882 A35 1.77375 0.00044 0.00000 -0.02143 -0.02154 1.75221 A36 1.84707 -0.00016 0.00000 0.01915 0.01762 1.86469 A37 1.55293 -0.00006 0.00000 0.01579 0.01733 1.57026 A38 1.87086 0.00029 0.00000 0.00193 0.00173 1.87259 A39 2.08066 -0.00032 0.00000 0.00003 -0.00092 2.07974 A40 2.21910 -0.00008 0.00000 -0.01052 -0.00951 2.20959 A41 1.87687 -0.00038 0.00000 -0.00651 -0.00888 1.86799 A42 1.69406 0.00094 0.00000 0.02879 0.02945 1.72351 A43 1.64372 -0.00029 0.00000 -0.04072 -0.03956 1.60416 A44 1.87172 -0.00028 0.00000 0.00013 -0.00007 1.87164 A45 2.19831 -0.00002 0.00000 0.00461 0.00447 2.20278 A46 2.07035 0.00023 0.00000 0.00976 0.00991 2.08026 A47 1.88522 -0.00033 0.00000 0.00093 0.00054 1.88577 A48 2.27115 0.00039 0.00000 0.00441 0.00460 2.27575 A49 2.12645 -0.00006 0.00000 -0.00516 -0.00500 2.12145 A50 1.89815 0.00078 0.00000 0.00136 0.00126 1.89941 A51 0.78391 -0.00020 0.00000 -0.05679 -0.05627 0.72764 D1 -2.99104 -0.00007 0.00000 0.01430 0.01461 -2.97643 D2 -0.12144 0.00009 0.00000 0.03088 0.03090 -0.09055 D3 0.64401 0.00000 0.00000 -0.02001 -0.01987 0.62414 D4 -2.76958 0.00015 0.00000 -0.00343 -0.00358 -2.77316 D5 -1.20965 0.00013 0.00000 0.01995 0.02083 -1.18882 D6 1.65994 0.00028 0.00000 0.03654 0.03712 1.69706 D7 -0.57247 0.00011 0.00000 -0.00142 -0.00162 -0.57409 D8 1.52106 -0.00015 0.00000 -0.00355 -0.00343 1.51763 D9 -2.77368 -0.00010 0.00000 -0.00168 -0.00155 -2.77524 D10 3.04442 0.00010 0.00000 -0.03426 -0.03462 3.00979 D11 -1.14524 -0.00016 0.00000 -0.03639 -0.03643 -1.18167 D12 0.84320 -0.00012 0.00000 -0.03453 -0.03455 0.80865 D13 1.21370 0.00013 0.00000 -0.02382 -0.02462 1.18907 D14 -2.97596 -0.00013 0.00000 -0.02595 -0.02643 -3.00239 D15 -0.98752 -0.00008 0.00000 -0.02409 -0.02455 -1.01207 D16 1.15672 -0.00101 0.00000 -0.09490 -0.09425 1.06246 D17 3.08762 -0.00104 0.00000 -0.08534 -0.08534 3.00228 D18 -1.10920 -0.00071 0.00000 -0.07844 -0.07862 -1.18782 D19 -3.02312 -0.00046 0.00000 -0.08706 -0.08656 -3.10968 D20 -1.09222 -0.00049 0.00000 -0.07749 -0.07764 -1.16986 D21 0.99415 -0.00016 0.00000 -0.07059 -0.07093 0.92322 D22 -0.96010 -0.00021 0.00000 -0.08591 -0.08534 -1.04544 D23 0.97080 -0.00024 0.00000 -0.07634 -0.07643 0.89437 D24 3.05716 0.00009 0.00000 -0.06944 -0.06971 2.98745 D25 2.95887 0.00000 0.00000 0.00834 0.00804 2.96691 D26 0.05606 -0.00014 0.00000 0.01608 0.01609 0.07215 D27 -0.60285 -0.00019 0.00000 -0.01427 -0.01437 -0.61722 D28 2.77752 -0.00033 0.00000 -0.00654 -0.00631 2.77120 D29 1.15308 0.00019 0.00000 0.02104 0.02030 1.17338 D30 -1.74974 0.00005 0.00000 0.02877 0.02835 -1.72138 D31 2.80707 -0.00014 0.00000 -0.00878 -0.00878 2.79829 D32 -1.48487 0.00010 0.00000 -0.00514 -0.00549 -1.49036 D33 0.60974 -0.00023 0.00000 -0.00905 -0.00911 0.60064 D34 -0.74181 -0.00030 0.00000 -0.03055 -0.03036 -0.77216 D35 1.24944 -0.00005 0.00000 -0.02691 -0.02706 1.22238 D36 -2.93913 -0.00038 0.00000 -0.03082 -0.03068 -2.96981 D37 1.07149 -0.00032 0.00000 -0.02924 -0.02866 1.04283 D38 3.06273 -0.00008 0.00000 -0.02560 -0.02537 3.03737 D39 -1.12584 -0.00041 0.00000 -0.02951 -0.02898 -1.15482 D40 -2.83768 0.00002 0.00000 -0.07997 -0.08005 -2.91773 D41 -0.88571 0.00045 0.00000 -0.07975 -0.08087 -0.96658 D42 1.35724 0.00032 0.00000 -0.08151 -0.08073 1.27650 D43 1.33397 -0.00028 0.00000 -0.07850 -0.07847 1.25550 D44 -2.99724 0.00015 0.00000 -0.07829 -0.07929 -3.07654 D45 -0.75430 0.00001 0.00000 -0.08004 -0.07916 -0.83345 D46 -0.72925 -0.00057 0.00000 -0.08282 -0.08259 -0.81184 D47 1.22272 -0.00014 0.00000 -0.08261 -0.08341 1.13930 D48 -2.81752 -0.00027 0.00000 -0.08436 -0.08328 -2.90080 D49 -0.04265 -0.00006 0.00000 0.02924 0.02936 -0.01330 D50 -2.91360 -0.00007 0.00000 0.01291 0.01328 -2.90032 D51 2.86220 -0.00005 0.00000 0.02084 0.02062 2.88282 D52 -0.00874 -0.00007 0.00000 0.00450 0.00454 -0.00420 D53 -0.51838 0.00045 0.00000 0.02491 0.02301 -0.49537 D54 -2.52332 0.00004 0.00000 0.02338 0.02196 -2.50136 D55 1.68334 0.00013 0.00000 0.03073 0.02864 1.71199 D56 -0.03338 0.00001 0.00000 0.01338 0.01364 -0.01974 D57 -2.09488 0.00004 0.00000 0.01177 0.01191 -2.08298 D58 2.16523 -0.00012 0.00000 0.00829 0.00840 2.17363 D59 -2.21196 -0.00005 0.00000 0.00416 0.00418 -2.20778 D60 2.00972 -0.00001 0.00000 0.00254 0.00244 2.01216 D61 -0.01335 -0.00017 0.00000 -0.00093 -0.00106 -0.01441 D62 2.03468 -0.00008 0.00000 0.00980 0.00968 2.04436 D63 -0.02683 -0.00004 0.00000 0.00819 0.00794 -0.01889 D64 -2.04990 -0.00020 0.00000 0.00471 0.00443 -2.04546 D65 -1.52246 -0.00064 0.00000 -0.09691 -0.09811 -1.62057 D66 1.92904 -0.00012 0.00000 -0.03842 -0.03979 1.88925 D67 -0.00486 -0.00022 0.00000 -0.05136 -0.05092 -0.05578 D68 -2.68903 -0.00001 0.00000 -0.03232 -0.03221 -2.72124 D69 -1.18840 -0.00035 0.00000 -0.04353 -0.04482 -1.23322 D70 -3.12231 -0.00045 0.00000 -0.05647 -0.05595 3.10493 D71 0.47671 -0.00024 0.00000 -0.03743 -0.03724 0.43947 D72 0.08373 0.00013 0.00000 0.03085 0.03025 0.11398 D73 -3.07928 0.00034 0.00000 0.03529 0.03464 -3.04465 D74 -0.14738 0.00048 0.00000 0.09487 0.09532 -0.05206 D75 -1.95342 -0.00031 0.00000 0.06513 0.06589 -1.88753 D76 1.75294 -0.00026 0.00000 0.03625 0.03656 1.78950 D77 1.73548 0.00102 0.00000 0.07962 0.07920 1.81468 D78 -0.07056 0.00023 0.00000 0.04987 0.04977 -0.02079 D79 -2.64738 0.00028 0.00000 0.02100 0.02044 -2.62694 D80 -1.91086 0.00072 0.00000 0.06265 0.06200 -1.84885 D81 2.56629 -0.00007 0.00000 0.03291 0.03257 2.59886 D82 -0.01053 -0.00001 0.00000 0.00404 0.00324 -0.00729 D83 -1.18707 -0.00062 0.00000 -0.02146 -0.02422 -1.21129 D84 2.51230 -0.00046 0.00000 -0.00267 -0.00546 2.50684 D85 -1.81171 -0.00010 0.00000 -0.03651 -0.03452 -1.84622 D86 1.30082 0.00009 0.00000 -0.02966 -0.02806 1.27276 D87 0.12345 -0.00022 0.00000 -0.03257 -0.03278 0.09067 D88 -3.04721 -0.00004 0.00000 -0.02572 -0.02632 -3.07353 D89 2.74885 -0.00035 0.00000 -0.00784 -0.00765 2.74120 D90 -0.42181 -0.00017 0.00000 -0.00099 -0.00119 -0.42300 D91 -0.12690 -0.00001 0.00000 -0.00033 0.00017 -0.12673 D92 3.04085 -0.00018 0.00000 -0.00667 -0.00578 3.03507 Item Value Threshold Converged? Maximum Force 0.005700 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.278614 0.001800 NO RMS Displacement 0.062388 0.001200 NO Predicted change in Energy=-7.514522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305787 -1.466145 0.121804 2 6 0 -1.220043 1.266090 0.028493 3 6 0 -2.179282 0.603542 -0.729665 4 6 0 -2.229664 -0.797694 -0.676285 5 1 0 -1.224659 -2.548860 0.060230 6 1 0 -1.058191 2.330634 -0.123345 7 1 0 -2.715659 1.131421 -1.514981 8 1 0 -2.807522 -1.344750 -1.417787 9 6 0 -0.836533 0.714749 1.384766 10 1 0 0.133007 1.107803 1.701329 11 1 0 -1.564682 1.114620 2.102866 12 6 0 -0.870625 -0.842278 1.432554 13 1 0 -1.600574 -1.164645 2.186497 14 1 0 0.086840 -1.256254 1.760308 15 6 0 1.689040 0.843164 -0.283948 16 6 0 0.575253 0.469510 -1.181726 17 6 0 0.483453 -0.926121 -1.171655 18 6 0 1.559939 -1.430284 -0.288832 19 8 0 2.190133 -0.328277 0.298917 20 1 0 0.315112 1.125854 -1.998540 21 1 0 0.131554 -1.548374 -1.981546 22 8 0 2.146959 1.921885 -0.015352 23 8 0 1.896050 -2.556176 -0.035251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735172 0.000000 3 C 2.402415 1.390652 0.000000 4 C 1.391877 2.403175 1.403157 0.000000 5 H 1.087495 3.815085 3.387164 2.149202 0.000000 6 H 3.812733 1.087430 2.146466 3.385931 4.885782 7 H 3.378484 2.153442 1.087693 2.158955 4.271866 8 H 2.154132 3.380577 2.159638 1.087665 2.477876 9 C 2.563507 1.513450 2.507221 2.911396 3.543470 10 H 3.345181 2.157355 3.392741 3.855669 4.231743 11 H 3.263737 2.108256 2.943156 3.438434 4.208213 12 C 1.515467 2.557087 2.911730 2.509218 2.218340 13 H 2.107311 3.272653 3.459102 2.953968 2.564834 14 H 2.160592 3.327062 3.846312 3.393148 2.506217 15 C 3.803489 2.956222 3.901282 4.266449 4.484855 16 C 2.997376 2.307002 2.794600 3.119108 3.727291 17 C 2.272892 3.024573 3.102480 2.760958 2.658659 18 C 2.895218 3.885798 4.279317 3.861525 3.021100 19 O 3.680702 3.774180 4.584546 4.550382 4.080290 20 H 3.720434 2.546611 2.846903 3.453155 4.484747 21 H 2.548881 3.713257 3.396751 2.800460 2.647478 22 O 4.839320 3.430553 4.578716 5.194976 5.600097 23 O 3.385941 4.931918 5.203303 4.530420 3.122179 6 7 8 9 10 6 H 0.000000 7 H 2.474260 0.000000 8 H 4.271321 2.479779 0.000000 9 C 2.221399 3.480411 3.997578 0.000000 10 H 2.498740 4.296522 4.938685 1.093029 0.000000 11 H 2.586743 3.796557 4.470811 1.098074 1.744542 12 C 3.538838 3.998450 3.482598 1.558133 2.209601 13 H 4.224514 4.496251 3.805263 2.181433 2.899088 14 H 4.210108 4.927728 4.299471 2.208733 2.365243 15 C 3.128200 4.582565 5.127536 3.029788 2.536256 16 C 2.692971 3.373320 3.845833 2.939415 2.985801 17 C 3.752609 3.819118 3.326611 3.312115 3.537471 18 C 4.585465 5.132884 4.511825 3.625627 3.526863 19 O 4.218971 5.430261 5.381157 3.380485 2.874170 20 H 2.617978 3.069109 4.023928 3.597506 3.704392 21 H 4.462635 3.937715 2.999575 4.170249 4.540799 22 O 3.232912 5.149638 6.097918 3.509805 2.768705 23 O 5.711060 6.087350 5.050005 4.492484 4.421400 11 12 13 14 15 11 H 0.000000 12 C 2.181853 0.000000 13 H 2.281080 1.097805 0.000000 14 H 2.909624 1.093407 1.742813 0.000000 15 C 4.044413 3.512688 4.577767 3.339697 0.000000 16 C 3.972913 3.262792 4.330082 3.445631 1.478561 17 C 4.368291 2.936402 3.959450 2.977028 2.317722 18 C 4.686151 3.035879 4.023265 2.529680 2.277115 19 O 4.408494 3.304174 4.316472 2.724086 1.401107 20 H 4.511683 4.129397 5.141086 4.455949 2.215269 21 H 5.162478 3.627535 4.529912 3.753506 3.320702 22 O 4.349115 4.340834 5.330929 4.183016 1.202279 23 O 5.479321 3.570208 4.370230 2.861306 3.414706 16 17 18 19 20 16 C 0.000000 17 C 1.398683 0.000000 18 C 2.318638 1.480668 0.000000 19 O 2.331653 2.330828 1.398933 0.000000 20 H 1.079651 2.218711 3.317609 3.302804 0.000000 21 H 2.215500 1.080257 2.217997 3.305587 2.680575 22 O 2.437229 3.495058 3.414150 2.272413 2.814669 23 O 3.494808 2.438016 1.202043 2.271934 4.462198 21 22 23 21 H 0.000000 22 O 4.468835 0.000000 23 O 2.813748 4.485129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338696 -1.391589 0.163883 2 6 0 -1.486626 1.336548 0.035216 3 6 0 -2.366829 0.584714 -0.735434 4 6 0 -2.297476 -0.814911 -0.664069 5 1 0 -1.163082 -2.463870 0.118972 6 1 0 -1.413581 2.409261 -0.127436 7 1 0 -2.927846 1.055027 -1.539885 8 1 0 -2.808180 -1.418506 -1.410975 9 6 0 -1.089449 0.836289 1.407267 10 1 0 -0.165227 1.315405 1.740395 11 1 0 -1.866270 1.180009 2.103092 12 6 0 -0.990307 -0.717187 1.475541 13 1 0 -1.707509 -1.092686 2.217025 14 1 0 -0.008802 -1.042935 1.830610 15 6 0 1.454705 1.163256 -0.205181 16 6 0 0.398996 0.684217 -1.122865 17 6 0 0.427645 -0.713912 -1.095813 18 6 0 1.522238 -1.112739 -0.181931 19 8 0 2.040890 0.046426 0.404883 20 1 0 0.102782 1.306035 -1.954277 21 1 0 0.150107 -1.373667 -1.904918 22 8 0 1.811386 2.280603 0.058992 23 8 0 1.948025 -2.202303 0.094590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970940 0.8559136 0.6592948 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9592331165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 -0.029568 0.001923 0.030730 Ang= -4.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679250287 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023134 0.000106401 0.000479565 2 6 0.000219441 -0.000219048 -0.000209940 3 6 -0.000157529 0.000264156 -0.000194549 4 6 -0.000274280 -0.000085181 -0.000260623 5 1 0.000046378 0.000010007 -0.000212523 6 1 0.000089643 0.000015709 0.000276081 7 1 -0.000009063 -0.000021199 -0.000051615 8 1 -0.000020264 0.000042462 -0.000033404 9 6 -0.000079376 -0.000188220 -0.000081515 10 1 0.000219658 0.000107616 0.000189878 11 1 0.000039736 0.000055529 -0.000019953 12 6 0.000144820 -0.000235324 0.000039833 13 1 -0.000019040 -0.000012166 -0.000037901 14 1 -0.000000028 -0.000030225 0.000181634 15 6 0.000062621 0.000056514 -0.000026571 16 6 -0.000313997 -0.000274030 -0.000016826 17 6 0.000373115 0.000630807 0.000085264 18 6 -0.000117447 -0.000010101 0.000107454 19 8 -0.000028170 -0.000012887 0.000104578 20 1 -0.000222069 -0.000081076 -0.000344329 21 1 0.000113004 -0.000125834 0.000087708 22 8 0.000000567 0.000007034 -0.000070951 23 8 -0.000090855 -0.000000944 0.000008704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630807 RMS 0.000172541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407654 RMS 0.000085287 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 22 23 25 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03015 0.00150 0.00230 0.00468 0.00876 Eigenvalues --- 0.01070 0.01282 0.01365 0.01534 0.01731 Eigenvalues --- 0.02093 0.02387 0.02625 0.02941 0.03296 Eigenvalues --- 0.03469 0.03591 0.03797 0.03985 0.04105 Eigenvalues --- 0.04228 0.04448 0.04570 0.04888 0.05080 Eigenvalues --- 0.05822 0.06194 0.06731 0.06822 0.07400 Eigenvalues --- 0.08137 0.09135 0.10283 0.10712 0.11095 Eigenvalues --- 0.13880 0.14848 0.15199 0.17938 0.19116 Eigenvalues --- 0.21341 0.21365 0.22199 0.23416 0.26187 Eigenvalues --- 0.29031 0.29677 0.30055 0.31697 0.33320 Eigenvalues --- 0.33857 0.33942 0.34272 0.34348 0.34567 Eigenvalues --- 0.34922 0.35964 0.36120 0.37807 0.39532 Eigenvalues --- 0.54457 0.93330 0.944451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D8 D4 D7 1 0.57219 0.54312 0.13965 -0.13840 0.13737 D27 D3 D32 D9 D28 1 0.13510 -0.13172 -0.12562 0.12341 0.12202 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06037 -0.06204 -0.00011 -0.03015 2 R2 0.00258 -0.00741 0.00023 0.00150 3 R3 0.02314 -0.00636 0.00053 0.00230 4 R4 -0.44216 0.57219 -0.00005 0.00468 5 R5 0.06317 -0.05182 0.00004 0.00876 6 R6 0.00261 0.00039 -0.00001 0.01070 7 R7 0.02267 -0.02518 -0.00005 0.01282 8 R8 -0.49005 0.54312 0.00005 0.01365 9 R9 -0.03734 0.06702 0.00000 0.01534 10 R10 -0.00057 0.00116 -0.00002 0.01731 11 R11 -0.00056 0.00199 0.00005 0.02093 12 R12 0.01018 0.00333 0.00006 0.02387 13 R13 -0.00220 0.00050 -0.00005 0.02625 14 R14 0.00052 0.00909 -0.00015 0.02941 15 R15 0.07538 0.03099 0.00008 0.03296 16 R16 -0.00183 0.00179 -0.00003 0.03469 17 R17 0.00104 -0.00222 -0.00009 0.03591 18 R18 0.01961 -0.00266 -0.00002 0.03797 19 R19 -0.00269 -0.00583 0.00004 0.03985 20 R20 -0.00218 -0.00054 -0.00009 0.04105 21 R21 0.07240 -0.09225 0.00008 0.04228 22 R22 0.01243 -0.01046 0.00018 0.04448 23 R23 0.01946 -0.00363 0.00006 0.04570 24 R24 0.00700 -0.00241 0.00011 0.04888 25 R25 -0.00088 0.00341 -0.00003 0.05080 26 R26 -0.00207 -0.00063 -0.00006 0.05822 27 A1 -0.02067 0.02859 -0.00013 0.06194 28 A2 -0.02380 0.01874 -0.00001 0.06731 29 A3 0.02417 -0.05739 0.00001 0.06822 30 A4 -0.01921 0.02555 -0.00008 0.07400 31 A5 0.05365 -0.05910 0.00013 0.08137 32 A6 0.06586 -0.04722 0.00013 0.09135 33 A7 -0.01966 0.00491 -0.00013 0.10283 34 A8 -0.02672 0.02926 0.00015 0.10712 35 A9 0.03175 -0.07030 0.00008 0.11095 36 A10 -0.01415 0.01456 -0.00004 0.13880 37 A11 0.04345 0.00120 0.00008 0.14848 38 A12 0.06563 -0.04332 0.00000 0.15199 39 A13 -0.02027 0.01957 -0.00006 0.17938 40 A14 0.00895 0.00368 0.00019 0.19116 41 A15 0.02420 -0.01976 0.00006 0.21341 42 A16 -0.02156 0.02887 0.00005 0.21365 43 A17 0.01164 -0.00810 0.00008 0.22199 44 A18 0.02463 -0.02159 0.00002 0.23416 45 A19 0.00162 -0.01280 -0.00041 0.26187 46 A20 0.00189 -0.00025 0.00021 0.29031 47 A21 -0.01307 0.01976 0.00003 0.29677 48 A22 0.00852 0.00105 0.00008 0.30055 49 A23 -0.00617 -0.00770 0.00004 0.31697 50 A24 0.00931 -0.00077 0.00000 0.33320 51 A25 -0.05940 0.07156 0.00008 0.33857 52 A26 -0.02208 0.02850 -0.00012 0.33942 53 A27 0.01214 -0.00956 -0.00003 0.34272 54 A28 -0.00209 -0.00202 -0.00004 0.34348 55 A29 0.00587 -0.00652 -0.00014 0.34567 56 A30 0.00440 -0.00497 0.00013 0.34922 57 A31 0.00428 -0.00851 -0.00012 0.35964 58 A32 0.00732 -0.00866 -0.00001 0.36120 59 A33 -0.00700 0.00456 -0.00055 0.37807 60 A34 -0.00023 0.00455 0.00003 0.39532 61 A35 0.02675 -0.04022 -0.00003 0.54457 62 A36 0.01797 0.01306 0.00002 0.93330 63 A37 0.10330 -0.06799 -0.00003 0.94445 64 A38 -0.01137 0.01986 0.000001000.00000 65 A39 -0.01587 -0.01244 0.000001000.00000 66 A40 -0.05276 0.04157 0.000001000.00000 67 A41 0.01292 -0.03972 0.000001000.00000 68 A42 0.03983 -0.02483 0.000001000.00000 69 A43 0.09901 -0.05632 0.000001000.00000 70 A44 -0.01380 0.00865 0.000001000.00000 71 A45 -0.05947 0.04980 0.000001000.00000 72 A46 -0.00938 0.00680 0.000001000.00000 73 A47 0.00863 -0.00328 0.000001000.00000 74 A48 -0.00714 0.00503 0.000001000.00000 75 A49 -0.00143 -0.00139 0.000001000.00000 76 A50 0.01276 -0.01054 0.000001000.00000 77 A51 -0.11079 0.09296 0.000001000.00000 78 D1 -0.04370 0.05121 0.000001000.00000 79 D2 0.02416 0.04452 0.000001000.00000 80 D3 0.11533 -0.13172 0.000001000.00000 81 D4 0.18320 -0.13840 0.000001000.00000 82 D5 0.02928 -0.04647 0.000001000.00000 83 D6 0.09715 -0.05316 0.000001000.00000 84 D7 -0.12642 0.13737 0.000001000.00000 85 D8 -0.12406 0.13965 0.000001000.00000 86 D9 -0.11341 0.12341 0.000001000.00000 87 D10 0.02714 -0.03977 0.000001000.00000 88 D11 0.02951 -0.03749 0.000001000.00000 89 D12 0.04015 -0.05373 0.000001000.00000 90 D13 -0.06482 0.04639 0.000001000.00000 91 D14 -0.06246 0.04868 0.000001000.00000 92 D15 -0.05182 0.03244 0.000001000.00000 93 D16 -0.00762 0.00855 0.000001000.00000 94 D17 -0.00346 -0.00297 0.000001000.00000 95 D18 0.01153 -0.01028 0.000001000.00000 96 D19 -0.01362 0.01435 0.000001000.00000 97 D20 -0.00946 0.00283 0.000001000.00000 98 D21 0.00553 -0.00448 0.000001000.00000 99 D22 -0.00203 0.01273 0.000001000.00000 100 D23 0.00214 0.00121 0.000001000.00000 101 D24 0.01712 -0.00609 0.000001000.00000 102 D25 0.03783 0.00924 0.000001000.00000 103 D26 -0.02412 -0.00384 0.000001000.00000 104 D27 -0.11753 0.13510 0.000001000.00000 105 D28 -0.17948 0.12202 0.000001000.00000 106 D29 -0.02779 0.04900 0.000001000.00000 107 D30 -0.08974 0.03591 0.000001000.00000 108 D31 0.07882 -0.12036 0.000001000.00000 109 D32 0.09071 -0.12562 0.000001000.00000 110 D33 0.09579 -0.11521 0.000001000.00000 111 D34 -0.07297 -0.00095 0.000001000.00000 112 D35 -0.06108 -0.00620 0.000001000.00000 113 D36 -0.05600 0.00420 0.000001000.00000 114 D37 0.00902 -0.01927 0.000001000.00000 115 D38 0.02091 -0.02453 0.000001000.00000 116 D39 0.02599 -0.01412 0.000001000.00000 117 D40 -0.02499 -0.00765 0.000001000.00000 118 D41 -0.02100 0.00215 0.000001000.00000 119 D42 -0.03333 0.02358 0.000001000.00000 120 D43 -0.02027 0.00306 0.000001000.00000 121 D44 -0.01628 0.01285 0.000001000.00000 122 D45 -0.02862 0.03429 0.000001000.00000 123 D46 -0.03296 -0.00150 0.000001000.00000 124 D47 -0.02897 0.00830 0.000001000.00000 125 D48 -0.04130 0.02973 0.000001000.00000 126 D49 0.01135 -0.01293 0.000001000.00000 127 D50 -0.05430 -0.00825 0.000001000.00000 128 D51 0.07080 0.00344 0.000001000.00000 129 D52 0.00515 0.00811 0.000001000.00000 130 D53 0.05273 -0.04991 0.000001000.00000 131 D54 0.04508 -0.04403 0.000001000.00000 132 D55 0.03203 -0.03963 0.000001000.00000 133 D56 0.02112 -0.01511 0.000001000.00000 134 D57 0.01575 -0.01654 0.000001000.00000 135 D58 0.00436 0.00076 0.000001000.00000 136 D59 0.03411 -0.00736 0.000001000.00000 137 D60 0.02874 -0.00880 0.000001000.00000 138 D61 0.01735 0.00850 0.000001000.00000 139 D62 0.02154 -0.00365 0.000001000.00000 140 D63 0.01617 -0.00509 0.000001000.00000 141 D64 0.00478 0.01221 0.000001000.00000 142 D65 0.05728 -0.06163 0.000001000.00000 143 D66 0.04124 0.02505 0.000001000.00000 144 D67 0.01432 0.02076 0.000001000.00000 145 D68 0.17381 -0.08083 0.000001000.00000 146 D69 0.03550 -0.00249 0.000001000.00000 147 D70 0.00859 -0.00679 0.000001000.00000 148 D71 0.16807 -0.10838 0.000001000.00000 149 D72 -0.02400 -0.04149 0.000001000.00000 150 D73 -0.01898 -0.01692 0.000001000.00000 151 D74 0.01316 -0.00348 0.000001000.00000 152 D75 -0.03120 0.03695 0.000001000.00000 153 D76 0.12620 -0.08682 0.000001000.00000 154 D77 0.04608 -0.03511 0.000001000.00000 155 D78 0.00173 0.00532 0.000001000.00000 156 D79 0.15913 -0.11845 0.000001000.00000 157 D80 -0.11434 0.05643 0.000001000.00000 158 D81 -0.15869 0.09687 0.000001000.00000 159 D82 -0.00129 -0.02690 0.000001000.00000 160 D83 -0.04162 0.03563 0.000001000.00000 161 D84 0.13628 -0.07640 0.000001000.00000 162 D85 -0.04271 0.02044 0.000001000.00000 163 D86 -0.03954 0.03912 0.000001000.00000 164 D87 -0.01703 -0.02991 0.000001000.00000 165 D88 -0.01385 -0.01123 0.000001000.00000 166 D89 -0.17939 0.09912 0.000001000.00000 167 D90 -0.17621 0.11780 0.000001000.00000 168 D91 0.02455 0.04473 0.000001000.00000 169 D92 0.02182 0.02794 0.000001000.00000 RFO step: Lambda0=4.061775072D-07 Lambda=-1.53853568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03167130 RMS(Int)= 0.00036161 Iteration 2 RMS(Cart)= 0.00045372 RMS(Int)= 0.00016317 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63027 0.00038 0.00000 -0.00005 -0.00005 2.63022 R2 2.05507 0.00001 0.00000 0.00009 0.00009 2.05516 R3 2.86382 0.00001 0.00000 -0.00307 -0.00286 2.86096 R4 4.29514 0.00000 0.00000 0.03441 0.03440 4.32955 R5 2.62795 0.00015 0.00000 0.00086 0.00089 2.62884 R6 2.05495 -0.00001 0.00000 0.00005 0.00005 2.05499 R7 2.86001 0.00013 0.00000 0.00310 0.00333 2.86333 R8 4.35960 -0.00018 0.00000 -0.02512 -0.02527 4.33433 R9 2.65158 0.00006 0.00000 0.00196 0.00200 2.65358 R10 2.05544 0.00003 0.00000 0.00009 0.00009 2.05554 R11 2.05539 0.00001 0.00000 0.00007 0.00007 2.05546 R12 2.06553 0.00021 0.00000 0.00136 0.00175 2.06727 R13 2.07506 -0.00002 0.00000 -0.00030 -0.00030 2.07475 R14 2.94445 0.00007 0.00000 0.00037 0.00044 2.94488 R15 7.00029 0.00013 0.00000 0.06607 0.06576 7.06605 R16 2.07455 -0.00001 0.00000 0.00021 0.00021 2.07476 R17 2.06624 0.00007 0.00000 0.00038 0.00038 2.06662 R18 2.79408 0.00004 0.00000 0.00224 0.00223 2.79631 R19 2.64771 0.00003 0.00000 -0.00143 -0.00139 2.64632 R20 2.27198 -0.00001 0.00000 -0.00034 -0.00034 2.27164 R21 2.64313 -0.00041 0.00000 -0.00390 -0.00406 2.63907 R22 2.04024 0.00015 0.00000 0.00100 0.00135 2.04160 R23 2.79806 -0.00008 0.00000 -0.00313 -0.00315 2.79490 R24 2.04139 -0.00003 0.00000 -0.00041 -0.00041 2.04098 R25 2.64360 -0.00001 0.00000 0.00207 0.00211 2.64571 R26 2.27153 -0.00003 0.00000 0.00014 0.00014 2.27168 A1 2.08885 -0.00010 0.00000 -0.00224 -0.00225 2.08660 A2 2.08154 0.00018 0.00000 0.00372 0.00375 2.08529 A3 1.65300 -0.00003 0.00000 0.00070 0.00055 1.65355 A4 2.02351 -0.00004 0.00000 0.00337 0.00330 2.02681 A5 1.71692 0.00000 0.00000 -0.00357 -0.00337 1.71355 A6 1.73995 -0.00006 0.00000 -0.00825 -0.00831 1.73165 A7 2.08627 -0.00002 0.00000 0.00517 0.00516 2.09143 A8 2.08265 0.00010 0.00000 0.00099 0.00106 2.08370 A9 1.65718 0.00005 0.00000 -0.00333 -0.00350 1.65369 A10 2.03090 -0.00009 0.00000 -0.00838 -0.00842 2.02247 A11 1.72030 0.00002 0.00000 -0.00338 -0.00318 1.71712 A12 1.71846 -0.00005 0.00000 0.01221 0.01218 1.73063 A13 2.07123 -0.00009 0.00000 -0.00290 -0.00294 2.06829 A14 2.09734 0.00006 0.00000 0.00116 0.00117 2.09852 A15 2.08796 0.00002 0.00000 0.00056 0.00055 2.08851 A16 2.06869 -0.00009 0.00000 0.00038 0.00033 2.06901 A17 2.09671 0.00012 0.00000 0.00169 0.00172 2.09843 A18 2.08911 -0.00003 0.00000 -0.00184 -0.00183 2.08728 A19 1.93191 -0.00002 0.00000 0.00090 0.00101 1.93292 A20 1.86017 -0.00004 0.00000 -0.00363 -0.00369 1.85648 A21 1.96706 0.00006 0.00000 0.00367 0.00349 1.97056 A22 1.84195 0.00000 0.00000 -0.00252 -0.00262 1.83933 A23 1.94967 -0.00001 0.00000 0.00155 0.00158 1.95125 A24 1.90639 0.00001 0.00000 -0.00069 -0.00052 1.90588 A25 1.32440 -0.00003 0.00000 -0.00949 -0.00951 1.31489 A26 1.97266 -0.00014 0.00000 -0.00500 -0.00504 1.96762 A27 1.85687 0.00001 0.00000 0.00044 0.00040 1.85727 A28 1.93355 0.00011 0.00000 0.00278 0.00284 1.93639 A29 1.90609 0.00008 0.00000 0.00067 0.00079 1.90688 A30 1.94806 0.00000 0.00000 0.00169 0.00160 1.94966 A31 1.83922 -0.00006 0.00000 -0.00034 -0.00035 1.83886 A32 1.88674 0.00001 0.00000 -0.00037 -0.00044 1.88629 A33 2.27747 -0.00006 0.00000 -0.00113 -0.00109 2.27638 A34 2.11882 0.00004 0.00000 0.00144 0.00147 2.12029 A35 1.75221 -0.00007 0.00000 -0.02141 -0.02138 1.73083 A36 1.86469 0.00002 0.00000 0.00122 0.00071 1.86540 A37 1.57026 0.00004 0.00000 0.02011 0.02051 1.59077 A38 1.87259 -0.00002 0.00000 -0.00099 -0.00105 1.87154 A39 2.07974 0.00008 0.00000 0.00361 0.00348 2.08322 A40 2.20959 -0.00005 0.00000 -0.00422 -0.00404 2.20555 A41 1.86799 0.00007 0.00000 0.00044 -0.00011 1.86789 A42 1.72351 -0.00016 0.00000 0.00311 0.00321 1.72672 A43 1.60416 -0.00003 0.00000 -0.01690 -0.01656 1.58759 A44 1.87164 0.00012 0.00000 0.00262 0.00263 1.87427 A45 2.20278 -0.00002 0.00000 0.00503 0.00502 2.20780 A46 2.08026 -0.00005 0.00000 0.00028 0.00021 2.08047 A47 1.88577 0.00000 0.00000 -0.00023 -0.00034 1.88543 A48 2.27575 -0.00007 0.00000 0.00061 0.00067 2.27641 A49 2.12145 0.00008 0.00000 -0.00037 -0.00032 2.12114 A50 1.89941 -0.00011 0.00000 -0.00068 -0.00068 1.89873 A51 0.72764 -0.00013 0.00000 -0.03258 -0.03246 0.69518 D1 -2.97643 0.00009 0.00000 0.01048 0.01053 -2.96589 D2 -0.09055 0.00006 0.00000 0.01126 0.01124 -0.07931 D3 0.62414 0.00001 0.00000 -0.00213 -0.00209 0.62205 D4 -2.77316 -0.00002 0.00000 -0.00135 -0.00139 -2.77456 D5 -1.18882 0.00005 0.00000 0.00625 0.00646 -1.18236 D6 1.69706 0.00003 0.00000 0.00703 0.00716 1.70422 D7 -0.57409 -0.00002 0.00000 -0.01218 -0.01224 -0.58633 D8 1.51763 0.00000 0.00000 -0.01397 -0.01393 1.50370 D9 -2.77524 0.00000 0.00000 -0.01277 -0.01272 -2.78795 D10 3.00979 -0.00008 0.00000 -0.02288 -0.02301 2.98678 D11 -1.18167 -0.00006 0.00000 -0.02468 -0.02470 -1.20637 D12 0.80865 -0.00006 0.00000 -0.02347 -0.02349 0.78516 D13 1.18907 -0.00004 0.00000 -0.01529 -0.01557 1.17350 D14 -3.00239 -0.00002 0.00000 -0.01708 -0.01726 -3.01965 D15 -1.01207 -0.00002 0.00000 -0.01588 -0.01605 -1.02812 D16 1.06246 -0.00001 0.00000 -0.04457 -0.04454 1.01792 D17 3.00228 0.00008 0.00000 -0.04040 -0.04047 2.96181 D18 -1.18782 0.00000 0.00000 -0.04305 -0.04309 -1.23091 D19 -3.10968 -0.00012 0.00000 -0.04738 -0.04735 3.12615 D20 -1.16986 -0.00003 0.00000 -0.04321 -0.04328 -1.21314 D21 0.92322 -0.00011 0.00000 -0.04586 -0.04590 0.87732 D22 -1.04544 -0.00018 0.00000 -0.04696 -0.04692 -1.09236 D23 0.89437 -0.00008 0.00000 -0.04279 -0.04285 0.85152 D24 2.98745 -0.00016 0.00000 -0.04544 -0.04547 2.94199 D25 2.96691 0.00005 0.00000 0.00574 0.00566 2.97257 D26 0.07215 0.00007 0.00000 0.01102 0.01102 0.08317 D27 -0.61722 0.00000 0.00000 -0.00191 -0.00197 -0.61919 D28 2.77120 0.00003 0.00000 0.00337 0.00339 2.77459 D29 1.17338 -0.00001 0.00000 0.01057 0.01039 1.18377 D30 -1.72138 0.00002 0.00000 0.01585 0.01575 -1.70564 D31 2.79829 0.00004 0.00000 -0.00623 -0.00622 2.79207 D32 -1.49036 0.00001 0.00000 -0.01074 -0.01082 -1.50118 D33 0.60064 0.00002 0.00000 -0.01183 -0.01184 0.58880 D34 -0.77216 0.00002 0.00000 -0.01038 -0.01030 -0.78246 D35 1.22238 -0.00002 0.00000 -0.01489 -0.01490 1.20747 D36 -2.96981 0.00000 0.00000 -0.01597 -0.01592 -2.98573 D37 1.04283 -0.00001 0.00000 -0.00989 -0.00970 1.03313 D38 3.03737 -0.00004 0.00000 -0.01440 -0.01431 3.02306 D39 -1.15482 -0.00003 0.00000 -0.01549 -0.01532 -1.17014 D40 -2.91773 -0.00012 0.00000 -0.03932 -0.03938 -2.95710 D41 -0.96658 -0.00017 0.00000 -0.04856 -0.04872 -1.01530 D42 1.27650 -0.00020 0.00000 -0.04503 -0.04477 1.23174 D43 1.25550 -0.00012 0.00000 -0.04325 -0.04330 1.21220 D44 -3.07654 -0.00017 0.00000 -0.05248 -0.05264 -3.12918 D45 -0.83345 -0.00020 0.00000 -0.04895 -0.04869 -0.88214 D46 -0.81184 -0.00002 0.00000 -0.03675 -0.03677 -0.84861 D47 1.13930 -0.00007 0.00000 -0.04599 -0.04612 1.09319 D48 -2.90080 -0.00010 0.00000 -0.04245 -0.04216 -2.94296 D49 -0.01330 0.00005 0.00000 0.01151 0.01151 -0.00178 D50 -2.90032 0.00005 0.00000 0.01021 0.01028 -2.89003 D51 2.88282 0.00003 0.00000 0.00636 0.00628 2.88910 D52 -0.00420 0.00004 0.00000 0.00505 0.00505 0.00085 D53 -0.49537 -0.00001 0.00000 0.00357 0.00323 -0.49214 D54 -2.50136 0.00005 0.00000 0.00876 0.00849 -2.49287 D55 1.71199 0.00005 0.00000 0.01029 0.00986 1.72184 D56 -0.01974 0.00001 0.00000 0.01752 0.01755 -0.00219 D57 -2.08298 0.00004 0.00000 0.01963 0.01965 -2.06333 D58 2.17363 0.00006 0.00000 0.01866 0.01866 2.19229 D59 -2.20778 0.00000 0.00000 0.01220 0.01215 -2.19562 D60 2.01216 0.00002 0.00000 0.01431 0.01425 2.02642 D61 -0.01441 0.00004 0.00000 0.01334 0.01327 -0.00114 D62 2.04436 0.00000 0.00000 0.01480 0.01476 2.05911 D63 -0.01889 0.00003 0.00000 0.01691 0.01686 -0.00203 D64 -2.04546 0.00004 0.00000 0.01594 0.01587 -2.02959 D65 -1.62057 0.00001 0.00000 -0.04089 -0.04129 -1.66186 D66 1.88925 -0.00010 0.00000 -0.02624 -0.02655 1.86269 D67 -0.05578 -0.00008 0.00000 -0.01856 -0.01845 -0.07423 D68 -2.72124 -0.00007 0.00000 -0.01424 -0.01419 -2.73543 D69 -1.23322 -0.00005 0.00000 -0.02267 -0.02297 -1.25620 D70 3.10493 -0.00003 0.00000 -0.01498 -0.01487 3.09007 D71 0.43947 -0.00002 0.00000 -0.01067 -0.01061 0.42886 D72 0.11398 0.00005 0.00000 0.00755 0.00741 0.12140 D73 -3.04465 0.00000 0.00000 0.00433 0.00419 -3.04046 D74 -0.05206 0.00006 0.00000 0.05002 0.05007 -0.00199 D75 -1.88753 0.00016 0.00000 0.04531 0.04545 -1.84208 D76 1.78950 0.00008 0.00000 0.03029 0.03030 1.81981 D77 1.81468 -0.00002 0.00000 0.02604 0.02592 1.84060 D78 -0.02079 0.00008 0.00000 0.02133 0.02130 0.00051 D79 -2.62694 0.00000 0.00000 0.00631 0.00615 -2.62079 D80 -1.84885 0.00001 0.00000 0.02419 0.02403 -1.82482 D81 2.59886 0.00011 0.00000 0.01948 0.01941 2.61827 D82 -0.00729 0.00003 0.00000 0.00446 0.00426 -0.00303 D83 -1.21129 0.00010 0.00000 -0.00590 -0.00649 -1.21777 D84 2.50684 0.00009 0.00000 -0.00230 -0.00286 2.50397 D85 -1.84622 -0.00010 0.00000 -0.01968 -0.01921 -1.86543 D86 1.27276 -0.00009 0.00000 -0.01900 -0.01863 1.25413 D87 0.09067 -0.00004 0.00000 -0.01724 -0.01730 0.07337 D88 -3.07353 -0.00004 0.00000 -0.01657 -0.01672 -3.09026 D89 2.74120 0.00004 0.00000 -0.00182 -0.00179 2.73941 D90 -0.42300 0.00004 0.00000 -0.00114 -0.00121 -0.42421 D91 -0.12673 0.00001 0.00000 0.00563 0.00572 -0.12101 D92 3.03507 0.00000 0.00000 0.00501 0.00519 3.04026 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.141261 0.001800 NO RMS Displacement 0.031749 0.001200 NO Predicted change in Energy=-8.194118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326420 -1.473131 0.115127 2 6 0 -1.196759 1.255886 0.037176 3 6 0 -2.169517 0.615543 -0.723691 4 6 0 -2.236909 -0.786457 -0.682833 5 1 0 -1.252835 -2.555261 0.035596 6 1 0 -1.019819 2.320546 -0.096049 7 1 0 -2.699123 1.157428 -1.504116 8 1 0 -2.817849 -1.318379 -1.432945 9 6 0 -0.815107 0.686014 1.388269 10 1 0 0.165253 1.056299 1.702145 11 1 0 -1.528705 1.101262 2.111980 12 6 0 -0.887275 -0.870050 1.432512 13 1 0 -1.632616 -1.176908 2.177980 14 1 0 0.056216 -1.309338 1.768406 15 6 0 1.677471 0.875186 -0.317642 16 6 0 0.564120 0.466531 -1.202563 17 6 0 0.494884 -0.927738 -1.163359 18 6 0 1.562657 -1.397905 -0.254381 19 8 0 2.182781 -0.273569 0.303700 20 1 0 0.289607 1.098443 -2.034741 21 1 0 0.154905 -1.576611 -1.957000 22 8 0 2.128011 1.964940 -0.084217 23 8 0 1.901148 -2.513319 0.039501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733207 0.000000 3 C 2.403536 1.391121 0.000000 4 C 1.391851 2.402393 1.404214 0.000000 5 H 1.087541 3.811560 3.386860 2.147838 0.000000 6 H 3.811900 1.087454 2.150064 3.388081 4.883147 7 H 3.380251 2.154617 1.087742 2.160286 4.271595 8 H 2.155188 3.378762 2.159498 1.087704 2.477046 9 C 2.558170 1.515211 2.509934 2.911899 3.539377 10 H 3.337923 2.160332 3.395600 3.854122 4.222762 11 H 3.264328 2.106872 2.947473 3.446160 4.213981 12 C 1.513955 2.561708 2.915535 2.510615 2.219222 13 H 2.106387 3.269786 3.452657 2.949894 2.575635 14 H 2.161445 3.338784 3.856113 3.397117 2.503711 15 C 3.837349 2.920963 3.877062 4.268114 4.525421 16 C 3.012098 2.293628 2.779261 3.112211 3.737056 17 C 2.291097 3.011835 3.110315 2.777329 2.672236 18 C 2.913582 3.839529 4.266538 3.872227 3.057867 19 O 3.713354 3.719080 4.559446 4.557407 4.132971 20 H 3.721084 2.554782 2.828309 3.429837 4.473810 21 H 2.549264 3.718438 3.424841 2.822875 2.628674 22 O 4.877824 3.401704 4.549566 5.194330 5.645945 23 O 3.391889 4.878928 5.190622 4.541733 3.154264 6 7 8 9 10 6 H 0.000000 7 H 2.481040 0.000000 8 H 4.273404 2.479674 0.000000 9 C 2.217387 3.483911 3.998476 0.000000 10 H 2.497242 4.300580 4.936272 1.093954 0.000000 11 H 2.573133 3.801208 4.481412 1.097913 1.743411 12 C 3.540335 4.002155 3.484101 1.558364 2.211637 13 H 4.216505 4.488250 3.803100 2.182302 2.906194 14 H 4.220202 4.938241 4.302206 2.210235 2.369076 15 C 3.068150 4.543342 5.124796 3.026361 2.529653 16 C 2.677799 3.349183 3.831016 2.943272 2.990694 17 C 3.739629 3.829584 3.346561 3.291059 3.500881 18 C 4.530025 5.123898 4.536978 3.562973 3.435672 19 O 4.140758 5.398975 5.395726 3.329327 2.791883 20 H 2.639443 3.036042 3.982394 3.620426 3.739192 21 H 4.475595 3.978134 3.029618 4.153459 4.507956 22 O 3.167874 5.096019 6.087757 3.530696 2.805198 23 O 5.649484 6.084376 5.085755 4.408281 4.303474 11 12 13 14 15 11 H 0.000000 12 C 2.181555 0.000000 13 H 2.281493 1.097915 0.000000 14 H 2.905342 1.093606 1.742826 0.000000 15 C 4.029112 3.561855 4.625570 3.428150 0.000000 16 C 3.971020 3.291901 4.353689 3.498333 1.479742 17 C 4.351965 2.941468 3.968990 2.988861 2.316092 18 C 4.626232 3.020994 4.021814 2.523663 2.276868 19 O 4.351456 3.324943 4.345825 2.782168 1.400372 20 H 4.527865 4.157145 5.159378 4.507306 2.219108 21 H 5.153848 3.615821 4.522505 3.736285 3.319188 22 O 4.352103 4.407901 5.397320 4.294817 1.202097 23 O 5.396690 3.523651 4.341264 2.800439 3.414608 16 17 18 19 20 16 C 0.000000 17 C 1.396537 0.000000 18 C 2.317811 1.478999 0.000000 19 O 2.331660 2.330063 1.400049 0.000000 20 H 1.080366 2.215142 3.319953 3.306785 0.000000 21 H 2.216091 1.080041 2.216441 3.304688 2.679571 22 O 2.437558 3.492741 3.414280 2.272533 2.816930 23 O 3.494263 2.436907 1.202120 2.272795 4.465912 21 22 23 21 H 0.000000 22 O 4.465764 0.000000 23 O 2.812970 4.485709 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406943 -1.365651 0.101834 2 6 0 -1.410855 1.367553 0.100376 3 6 0 -2.332931 0.701996 -0.700891 4 6 0 -2.331718 -0.702216 -0.699350 5 1 0 -1.278036 -2.440237 -0.004910 6 1 0 -1.283848 2.442903 0.000140 7 1 0 -2.870624 1.239000 -1.479156 8 1 0 -2.868177 -1.240672 -1.477409 9 6 0 -1.032644 0.779383 1.444578 10 1 0 -0.079313 1.188207 1.792081 11 1 0 -1.782404 1.138812 2.161575 12 6 0 -1.028647 -0.778976 1.445248 13 1 0 -1.774835 -1.142668 2.163823 14 1 0 -0.072537 -1.180859 1.792117 15 6 0 1.486108 1.137897 -0.194391 16 6 0 0.415029 0.700263 -1.116834 17 6 0 0.414055 -0.696273 -1.116783 18 6 0 1.482601 -1.138968 -0.195008 19 8 0 2.033262 -0.001743 0.408009 20 1 0 0.128780 1.341071 -1.938185 21 1 0 0.124992 -1.338497 -1.935612 22 8 0 1.876625 2.241403 0.079123 23 8 0 1.869072 -2.244299 0.076976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952728 0.8590995 0.6617313 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3753051925 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.015528 -0.000366 0.015368 Ang= -2.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679300301 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579309 -0.000522635 -0.000653659 2 6 -0.000028030 0.000123213 0.000532340 3 6 0.000129798 -0.000249012 0.000272095 4 6 0.000512884 0.000388294 0.000339941 5 1 -0.000055140 0.000007803 0.000124130 6 1 -0.000160324 -0.000004850 -0.000364681 7 1 0.000031068 0.000001280 0.000049114 8 1 0.000058952 -0.000120384 0.000082137 9 6 -0.000025401 0.000263590 -0.000094761 10 1 -0.000196248 -0.000273835 -0.000073633 11 1 -0.000009999 0.000017452 0.000025949 12 6 -0.000105540 0.000373260 0.000031886 13 1 -0.000047808 0.000101181 0.000035546 14 1 -0.000053978 -0.000035962 -0.000211740 15 6 -0.000150770 0.000173116 -0.000063466 16 6 0.000437225 0.000425785 0.000028098 17 6 -0.000084956 -0.000941865 -0.000093541 18 6 0.000148478 0.000131972 -0.000105627 19 8 -0.000000575 0.000041684 -0.000070636 20 1 0.000006372 0.000037809 0.000268761 21 1 -0.000041191 0.000073670 -0.000113743 22 8 0.000098798 0.000031955 -0.000004149 23 8 0.000115696 -0.000043520 0.000059638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941865 RMS 0.000245250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638564 RMS 0.000123786 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02917 0.00152 0.00237 0.00484 0.00859 Eigenvalues --- 0.00931 0.01283 0.01374 0.01491 0.01746 Eigenvalues --- 0.02071 0.02391 0.02662 0.03092 0.03337 Eigenvalues --- 0.03450 0.03784 0.03819 0.03990 0.04072 Eigenvalues --- 0.04248 0.04531 0.04703 0.04874 0.05121 Eigenvalues --- 0.05908 0.06165 0.06749 0.06830 0.07496 Eigenvalues --- 0.08168 0.09136 0.10431 0.10834 0.11208 Eigenvalues --- 0.13946 0.14850 0.15214 0.17950 0.19142 Eigenvalues --- 0.21360 0.21381 0.22199 0.23408 0.26232 Eigenvalues --- 0.29072 0.29679 0.30081 0.31715 0.33349 Eigenvalues --- 0.33881 0.33991 0.34291 0.34350 0.34655 Eigenvalues --- 0.35151 0.35977 0.36126 0.38222 0.39548 Eigenvalues --- 0.54471 0.93331 0.944581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D27 D4 D7 1 0.55755 0.55590 0.13995 -0.13870 0.13458 D8 D32 D3 D28 D31 1 0.13450 -0.13170 -0.12963 0.12420 -0.12236 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06114 -0.06450 0.00025 -0.02917 2 R2 0.00257 -0.00713 0.00001 0.00152 3 R3 0.02298 -0.00562 -0.00001 0.00237 4 R4 -0.45109 0.55755 -0.00002 0.00484 5 R5 0.06234 -0.05590 0.00005 0.00859 6 R6 0.00261 0.00041 -0.00009 0.00931 7 R7 0.02318 -0.02510 -0.00010 0.01283 8 R8 -0.48447 0.55590 -0.00004 0.01374 9 R9 -0.03804 0.06895 0.00001 0.01491 10 R10 -0.00059 0.00123 0.00003 0.01746 11 R11 -0.00057 0.00180 -0.00009 0.02071 12 R12 0.00951 0.00466 -0.00008 0.02391 13 R13 -0.00212 0.00052 0.00000 0.02662 14 R14 0.00057 0.00864 0.00018 0.03092 15 R15 0.05861 0.04387 -0.00012 0.03337 16 R16 -0.00188 0.00185 0.00002 0.03450 17 R17 0.00095 -0.00189 -0.00007 0.03784 18 R18 0.01887 -0.00331 0.00018 0.03819 19 R19 -0.00238 -0.00416 -0.00008 0.03990 20 R20 -0.00210 -0.00065 0.00013 0.04072 21 R21 0.07339 -0.09559 -0.00009 0.04248 22 R22 0.01226 -0.00923 0.00016 0.04531 23 R23 0.02047 -0.00347 -0.00043 0.04703 24 R24 0.00712 -0.00258 -0.00020 0.04874 25 R25 -0.00116 0.00136 0.00023 0.05121 26 R26 -0.00211 -0.00062 0.00023 0.05908 27 A1 -0.01991 0.02471 0.00021 0.06165 28 A2 -0.02478 0.02041 0.00009 0.06749 29 A3 0.02423 -0.05656 -0.00003 0.06830 30 A4 -0.01855 0.02438 0.00020 0.07496 31 A5 0.05432 -0.05953 -0.00019 0.08168 32 A6 0.06797 -0.04425 -0.00017 0.09136 33 A7 -0.02067 0.00952 0.00023 0.10431 34 A8 -0.02727 0.03260 -0.00035 0.10834 35 A9 0.03174 -0.07311 0.00038 0.11208 36 A10 -0.01304 0.00820 0.00015 0.13946 37 A11 0.04460 0.00570 -0.00014 0.14850 38 A12 0.06376 -0.04689 0.00000 0.15214 39 A13 -0.02021 0.01861 -0.00004 0.17950 40 A14 0.00898 0.00487 -0.00028 0.19142 41 A15 0.02472 -0.01931 -0.00006 0.21360 42 A16 -0.02094 0.02838 -0.00001 0.21381 43 A17 0.01100 -0.00758 -0.00011 0.22199 44 A18 0.02463 -0.02214 -0.00001 0.23408 45 A19 0.00138 -0.01601 0.00057 0.26232 46 A20 0.00228 -0.00041 -0.00019 0.29072 47 A21 -0.01302 0.01970 -0.00002 0.29679 48 A22 0.00921 -0.00108 -0.00006 0.30081 49 A23 -0.00714 -0.00327 -0.00006 0.31715 50 A24 0.00964 0.00003 -0.00005 0.33349 51 A25 -0.05712 0.07554 -0.00001 0.33881 52 A26 -0.02208 0.02704 0.00010 0.33991 53 A27 0.01247 -0.01307 0.00002 0.34291 54 A28 -0.00246 0.00238 0.00005 0.34350 55 A29 0.00583 -0.00587 0.00009 0.34655 56 A30 0.00458 -0.00407 -0.00015 0.35151 57 A31 0.00416 -0.00971 0.00018 0.35977 58 A32 0.00711 -0.00816 0.00003 0.36126 59 A33 -0.00658 0.00492 -0.00097 0.38222 60 A34 -0.00040 0.00371 -0.00004 0.39548 61 A35 0.03123 -0.04350 0.00004 0.54471 62 A36 0.01739 0.00972 -0.00002 0.93331 63 A37 0.10003 -0.05990 0.00013 0.94458 64 A38 -0.01023 0.01859 0.000001000.00000 65 A39 -0.01696 -0.01041 0.000001000.00000 66 A40 -0.05321 0.03992 0.000001000.00000 67 A41 0.01283 -0.03605 0.000001000.00000 68 A42 0.04082 -0.03678 0.000001000.00000 69 A43 0.10139 -0.05498 0.000001000.00000 70 A44 -0.01521 0.01090 0.000001000.00000 71 A45 -0.05879 0.04942 0.000001000.00000 72 A46 -0.00798 0.00600 0.000001000.00000 73 A47 0.00891 -0.00436 0.000001000.00000 74 A48 -0.00741 0.00426 0.000001000.00000 75 A49 -0.00145 0.00041 0.000001000.00000 76 A50 0.01302 -0.01079 0.000001000.00000 77 A51 -0.10299 0.08686 0.000001000.00000 78 D1 -0.04617 0.04986 0.000001000.00000 79 D2 0.02194 0.04079 0.000001000.00000 80 D3 0.11626 -0.12963 0.000001000.00000 81 D4 0.18437 -0.13870 0.000001000.00000 82 D5 0.02765 -0.04838 0.000001000.00000 83 D6 0.09576 -0.05745 0.000001000.00000 84 D7 -0.12375 0.13458 0.000001000.00000 85 D8 -0.12124 0.13450 0.000001000.00000 86 D9 -0.11068 0.11702 0.000001000.00000 87 D10 0.03354 -0.03907 0.000001000.00000 88 D11 0.03605 -0.03915 0.000001000.00000 89 D12 0.04661 -0.05662 0.000001000.00000 90 D13 -0.06068 0.04653 0.000001000.00000 91 D14 -0.05817 0.04645 0.000001000.00000 92 D15 -0.04761 0.02898 0.000001000.00000 93 D16 0.00402 0.00667 0.000001000.00000 94 D17 0.00715 -0.00626 0.000001000.00000 95 D18 0.02283 -0.01466 0.000001000.00000 96 D19 -0.00126 0.00893 0.000001000.00000 97 D20 0.00187 -0.00400 0.000001000.00000 98 D21 0.01754 -0.01240 0.000001000.00000 99 D22 0.01062 0.00770 0.000001000.00000 100 D23 0.01375 -0.00523 0.000001000.00000 101 D24 0.02942 -0.01362 0.000001000.00000 102 D25 0.03719 0.01296 0.000001000.00000 103 D26 -0.02624 -0.00279 0.000001000.00000 104 D27 -0.11746 0.13995 0.000001000.00000 105 D28 -0.18088 0.12420 0.000001000.00000 106 D29 -0.02993 0.04854 0.000001000.00000 107 D30 -0.09336 0.03279 0.000001000.00000 108 D31 0.08048 -0.12236 0.000001000.00000 109 D32 0.09324 -0.13170 0.000001000.00000 110 D33 0.09906 -0.12052 0.000001000.00000 111 D34 -0.06997 -0.00022 0.000001000.00000 112 D35 -0.05721 -0.00957 0.000001000.00000 113 D36 -0.05140 0.00162 0.000001000.00000 114 D37 0.01194 -0.01665 0.000001000.00000 115 D38 0.02470 -0.02600 0.000001000.00000 116 D39 0.03051 -0.01482 0.000001000.00000 117 D40 -0.01508 -0.00912 0.000001000.00000 118 D41 -0.00899 -0.00302 0.000001000.00000 119 D42 -0.02121 0.01841 0.000001000.00000 120 D43 -0.00919 -0.00371 0.000001000.00000 121 D44 -0.00310 0.00239 0.000001000.00000 122 D45 -0.01532 0.02382 0.000001000.00000 123 D46 -0.02337 -0.00189 0.000001000.00000 124 D47 -0.01728 0.00421 0.000001000.00000 125 D48 -0.02950 0.02563 0.000001000.00000 126 D49 0.00920 -0.01602 0.000001000.00000 127 D50 -0.05648 -0.00913 0.000001000.00000 128 D51 0.06998 0.00318 0.000001000.00000 129 D52 0.00429 0.01007 0.000001000.00000 130 D53 0.05096 -0.05446 0.000001000.00000 131 D54 0.04263 -0.04576 0.000001000.00000 132 D55 0.02927 -0.04341 0.000001000.00000 133 D56 0.01678 -0.01014 0.000001000.00000 134 D57 0.01104 -0.00668 0.000001000.00000 135 D58 -0.00033 0.01120 0.000001000.00000 136 D59 0.03104 -0.00164 0.000001000.00000 137 D60 0.02529 0.00182 0.000001000.00000 138 D61 0.01393 0.01970 0.000001000.00000 139 D62 0.01798 0.00158 0.000001000.00000 140 D63 0.01223 0.00504 0.000001000.00000 141 D64 0.00086 0.02293 0.000001000.00000 142 D65 0.06864 -0.05655 0.000001000.00000 143 D66 0.04710 0.01617 0.000001000.00000 144 D67 0.01888 0.01732 0.000001000.00000 145 D68 0.17850 -0.08169 0.000001000.00000 146 D69 0.04053 -0.00802 0.000001000.00000 147 D70 0.01231 -0.00687 0.000001000.00000 148 D71 0.17194 -0.10589 0.000001000.00000 149 D72 -0.02576 -0.04182 0.000001000.00000 150 D73 -0.02001 -0.02018 0.000001000.00000 151 D74 0.00339 -0.00348 0.000001000.00000 152 D75 -0.04156 0.04818 0.000001000.00000 153 D76 0.12063 -0.08268 0.000001000.00000 154 D77 0.04137 -0.04084 0.000001000.00000 155 D78 -0.00358 0.01081 0.000001000.00000 156 D79 0.15861 -0.12005 0.000001000.00000 157 D80 -0.11845 0.04855 0.000001000.00000 158 D81 -0.16341 0.10021 0.000001000.00000 159 D82 -0.00122 -0.03065 0.000001000.00000 160 D83 -0.03911 0.03664 0.000001000.00000 161 D84 0.13805 -0.07241 0.000001000.00000 162 D85 -0.03861 0.01513 0.000001000.00000 163 D86 -0.03552 0.03162 0.000001000.00000 164 D87 -0.01288 -0.03548 0.000001000.00000 165 D88 -0.00980 -0.01899 0.000001000.00000 166 D89 -0.17876 0.09924 0.000001000.00000 167 D90 -0.17568 0.11573 0.000001000.00000 168 D91 0.02339 0.04810 0.000001000.00000 169 D92 0.02074 0.03331 0.000001000.00000 RFO step: Lambda0=2.100347679D-06 Lambda=-2.32473607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278002 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 -0.00058 0.00000 -0.00075 -0.00075 2.62947 R2 2.05516 -0.00002 0.00000 -0.00014 -0.00014 2.05501 R3 2.86096 0.00009 0.00000 0.00106 0.00107 2.86202 R4 4.32955 0.00028 0.00000 -0.00095 -0.00095 4.32859 R5 2.62884 -0.00019 0.00000 0.00060 0.00060 2.62944 R6 2.05499 0.00001 0.00000 0.00002 0.00002 2.05501 R7 2.86333 -0.00029 0.00000 -0.00131 -0.00131 2.86203 R8 4.33433 0.00016 0.00000 -0.00576 -0.00576 4.32857 R9 2.65358 -0.00011 0.00000 -0.00144 -0.00144 2.65214 R10 2.05554 -0.00005 0.00000 -0.00008 -0.00008 2.05546 R11 2.05546 -0.00003 0.00000 -0.00001 -0.00001 2.05546 R12 2.06727 -0.00020 0.00000 -0.00085 -0.00085 2.06642 R13 2.07475 0.00003 0.00000 0.00003 0.00003 2.07479 R14 2.94488 -0.00006 0.00000 0.00002 0.00002 2.94490 R15 7.06605 -0.00003 0.00000 -0.00872 -0.00872 7.05733 R16 2.07476 0.00003 0.00000 0.00002 0.00002 2.07478 R17 2.06662 -0.00010 0.00000 -0.00016 -0.00016 2.06646 R18 2.79631 -0.00012 0.00000 -0.00057 -0.00057 2.79574 R19 2.64632 0.00001 0.00000 -0.00038 -0.00038 2.64594 R20 2.27164 0.00006 0.00000 0.00009 0.00009 2.27172 R21 2.63907 0.00064 0.00000 0.00260 0.00260 2.64168 R22 2.04160 -0.00015 0.00000 -0.00051 -0.00051 2.04109 R23 2.79490 0.00012 0.00000 0.00080 0.00080 2.79570 R24 2.04098 0.00005 0.00000 0.00015 0.00015 2.04114 R25 2.64571 0.00011 0.00000 0.00025 0.00025 2.64596 R26 2.27168 0.00009 0.00000 0.00004 0.00004 2.27172 A1 2.08660 0.00019 0.00000 0.00155 0.00155 2.08814 A2 2.08529 -0.00030 0.00000 -0.00251 -0.00251 2.08278 A3 1.65355 0.00005 0.00000 0.00078 0.00078 1.65433 A4 2.02681 0.00009 0.00000 -0.00037 -0.00037 2.02644 A5 1.71355 0.00002 0.00000 0.00324 0.00323 1.71678 A6 1.73165 0.00000 0.00000 -0.00094 -0.00094 1.73071 A7 2.09143 -0.00005 0.00000 -0.00329 -0.00329 2.08814 A8 2.08370 -0.00013 0.00000 -0.00103 -0.00103 2.08268 A9 1.65369 -0.00007 0.00000 0.00083 0.00083 1.65451 A10 2.02247 0.00018 0.00000 0.00406 0.00406 2.02654 A11 1.71712 -0.00008 0.00000 -0.00042 -0.00042 1.71670 A12 1.73063 0.00012 0.00000 0.00002 0.00002 1.73065 A13 2.06829 0.00014 0.00000 0.00124 0.00124 2.06953 A14 2.09852 -0.00009 0.00000 -0.00101 -0.00101 2.09751 A15 2.08851 -0.00005 0.00000 -0.00027 -0.00027 2.08825 A16 2.06901 0.00015 0.00000 0.00047 0.00047 2.06949 A17 2.09843 -0.00024 0.00000 -0.00089 -0.00090 2.09753 A18 2.08728 0.00010 0.00000 0.00099 0.00098 2.08827 A19 1.93292 0.00006 0.00000 0.00113 0.00112 1.93405 A20 1.85648 0.00004 0.00000 0.00125 0.00125 1.85773 A21 1.97056 -0.00010 0.00000 -0.00099 -0.00099 1.96956 A22 1.83933 0.00000 0.00000 0.00060 0.00060 1.83993 A23 1.95125 0.00001 0.00000 -0.00201 -0.00201 1.94923 A24 1.90588 -0.00001 0.00000 0.00031 0.00031 1.90618 A25 1.31489 -0.00002 0.00000 -0.00024 -0.00025 1.31464 A26 1.96762 0.00023 0.00000 0.00195 0.00194 1.96956 A27 1.85727 0.00000 0.00000 0.00053 0.00053 1.85781 A28 1.93639 -0.00021 0.00000 -0.00236 -0.00236 1.93403 A29 1.90688 -0.00015 0.00000 -0.00066 -0.00067 1.90622 A30 1.94966 0.00002 0.00000 -0.00044 -0.00044 1.94922 A31 1.83886 0.00009 0.00000 0.00100 0.00100 1.83986 A32 1.88629 -0.00008 0.00000 -0.00033 -0.00033 1.88596 A33 2.27638 0.00010 0.00000 0.00024 0.00024 2.27662 A34 2.12029 -0.00001 0.00000 0.00011 0.00011 2.12041 A35 1.73083 0.00003 0.00000 0.00251 0.00250 1.73333 A36 1.86540 0.00002 0.00000 0.00149 0.00149 1.86688 A37 1.59077 -0.00004 0.00000 -0.00250 -0.00250 1.58827 A38 1.87154 0.00011 0.00000 0.00096 0.00096 1.87250 A39 2.08322 -0.00016 0.00000 -0.00190 -0.00190 2.08131 A40 2.20555 0.00004 0.00000 0.00029 0.00029 2.20584 A41 1.86789 -0.00016 0.00000 -0.00105 -0.00105 1.86683 A42 1.72672 0.00032 0.00000 0.00625 0.00625 1.73297 A43 1.58759 -0.00001 0.00000 0.00104 0.00104 1.58863 A44 1.87427 -0.00021 0.00000 -0.00173 -0.00173 1.87254 A45 2.20780 0.00003 0.00000 -0.00197 -0.00197 2.20583 A46 2.08047 0.00013 0.00000 0.00083 0.00081 2.08128 A47 1.88543 -0.00002 0.00000 0.00051 0.00051 1.88594 A48 2.27641 0.00012 0.00000 0.00024 0.00024 2.27665 A49 2.12114 -0.00010 0.00000 -0.00073 -0.00074 2.12040 A50 1.89873 0.00019 0.00000 0.00046 0.00046 1.89919 A51 0.69518 0.00010 0.00000 -0.00006 -0.00006 0.69512 D1 -2.96589 -0.00014 0.00000 -0.00426 -0.00427 -2.97016 D2 -0.07931 -0.00006 0.00000 -0.00164 -0.00165 -0.08096 D3 0.62205 -0.00009 0.00000 -0.00087 -0.00087 0.62118 D4 -2.77456 -0.00001 0.00000 0.00175 0.00175 -2.77280 D5 -1.18236 -0.00005 0.00000 0.00030 0.00031 -1.18205 D6 1.70422 0.00003 0.00000 0.00293 0.00293 1.70715 D7 -0.58633 0.00003 0.00000 -0.00130 -0.00130 -0.58763 D8 1.50370 -0.00001 0.00000 -0.00064 -0.00064 1.50306 D9 -2.78795 -0.00001 0.00000 -0.00034 -0.00034 -2.78830 D10 2.98678 0.00005 0.00000 0.00148 0.00148 2.98826 D11 -1.20637 0.00000 0.00000 0.00213 0.00213 -1.20424 D12 0.78516 0.00000 0.00000 0.00244 0.00243 0.78759 D13 1.17350 0.00000 0.00000 -0.00163 -0.00163 1.17187 D14 -3.01965 -0.00004 0.00000 -0.00097 -0.00097 -3.02062 D15 -1.02812 -0.00004 0.00000 -0.00067 -0.00067 -1.02879 D16 1.01792 -0.00015 0.00000 -0.00211 -0.00211 1.01581 D17 2.96181 -0.00030 0.00000 -0.00185 -0.00185 2.95996 D18 -1.23091 -0.00013 0.00000 -0.00012 -0.00012 -1.23104 D19 3.12615 0.00005 0.00000 0.00024 0.00025 3.12640 D20 -1.21314 -0.00010 0.00000 0.00050 0.00050 -1.21264 D21 0.87732 0.00007 0.00000 0.00223 0.00223 0.87955 D22 -1.09236 0.00014 0.00000 0.00047 0.00047 -1.09189 D23 0.85152 0.00000 0.00000 0.00073 0.00073 0.85225 D24 2.94199 0.00016 0.00000 0.00246 0.00246 2.94445 D25 2.97257 -0.00011 0.00000 -0.00243 -0.00243 2.97014 D26 0.08317 -0.00010 0.00000 -0.00224 -0.00224 0.08093 D27 -0.61919 -0.00005 0.00000 -0.00203 -0.00203 -0.62122 D28 2.77459 -0.00004 0.00000 -0.00184 -0.00184 2.77275 D29 1.18377 0.00003 0.00000 -0.00174 -0.00174 1.18203 D30 -1.70564 0.00004 0.00000 -0.00155 -0.00155 -1.70718 D31 2.79207 -0.00009 0.00000 -0.00314 -0.00314 2.78893 D32 -1.50118 -0.00004 0.00000 -0.00120 -0.00120 -1.50238 D33 0.58880 -0.00008 0.00000 -0.00058 -0.00058 0.58822 D34 -0.78246 -0.00008 0.00000 -0.00453 -0.00454 -0.78700 D35 1.20747 -0.00003 0.00000 -0.00260 -0.00260 1.20488 D36 -2.98573 -0.00007 0.00000 -0.00197 -0.00198 -2.98771 D37 1.03313 -0.00005 0.00000 -0.00384 -0.00384 1.02928 D38 3.02306 0.00000 0.00000 -0.00191 -0.00190 3.02116 D39 -1.17014 -0.00004 0.00000 -0.00128 -0.00128 -1.17143 D40 -2.95710 -0.00002 0.00000 -0.00191 -0.00192 -2.95902 D41 -1.01530 0.00012 0.00000 0.00053 0.00053 -1.01477 D42 1.23174 0.00015 0.00000 0.00023 0.00023 1.23197 D43 1.21220 0.00006 0.00000 0.00136 0.00136 1.21356 D44 -3.12918 0.00020 0.00000 0.00381 0.00381 -3.12537 D45 -0.88214 0.00022 0.00000 0.00351 0.00351 -0.87864 D46 -0.84861 -0.00015 0.00000 -0.00277 -0.00278 -0.85139 D47 1.09319 -0.00001 0.00000 -0.00033 -0.00032 1.09286 D48 -2.94296 0.00002 0.00000 -0.00063 -0.00063 -2.94359 D49 -0.00178 -0.00001 0.00000 0.00168 0.00168 -0.00011 D50 -2.89003 -0.00003 0.00000 -0.00065 -0.00065 -2.89068 D51 2.88910 -0.00002 0.00000 0.00138 0.00138 2.89048 D52 0.00085 -0.00005 0.00000 -0.00095 -0.00095 -0.00010 D53 -0.49214 0.00005 0.00000 0.00225 0.00225 -0.48989 D54 -2.49287 -0.00003 0.00000 -0.00007 -0.00007 -2.49294 D55 1.72184 -0.00002 0.00000 0.00026 0.00026 1.72210 D56 -0.00219 0.00003 0.00000 0.00178 0.00178 -0.00041 D57 -2.06333 -0.00002 0.00000 0.00035 0.00035 -2.06298 D58 2.19229 -0.00004 0.00000 -0.00021 -0.00021 2.19208 D59 -2.19562 0.00002 0.00000 0.00267 0.00267 -2.19295 D60 2.02642 -0.00003 0.00000 0.00124 0.00124 2.02766 D61 -0.00114 -0.00006 0.00000 0.00069 0.00069 -0.00046 D62 2.05911 0.00002 0.00000 0.00293 0.00293 2.06204 D63 -0.00203 -0.00003 0.00000 0.00150 0.00150 -0.00053 D64 -2.02959 -0.00006 0.00000 0.00094 0.00094 -2.02865 D65 -1.66186 -0.00018 0.00000 -0.00531 -0.00530 -1.66716 D66 1.86269 0.00012 0.00000 0.00287 0.00287 1.86556 D67 -0.07423 0.00005 0.00000 -0.00002 -0.00002 -0.07425 D68 -2.73543 0.00005 0.00000 0.00098 0.00097 -2.73446 D69 -1.25620 0.00003 0.00000 0.00170 0.00170 -1.25450 D70 3.09007 -0.00004 0.00000 -0.00119 -0.00119 3.08888 D71 0.42886 -0.00004 0.00000 -0.00019 -0.00019 0.42867 D72 0.12140 -0.00002 0.00000 0.00077 0.00077 0.12217 D73 -3.04046 0.00006 0.00000 0.00182 0.00181 -3.03864 D74 -0.00199 0.00009 0.00000 0.00142 0.00142 -0.00057 D75 -1.84208 -0.00012 0.00000 -0.00447 -0.00447 -1.84655 D76 1.81981 -0.00005 0.00000 0.00094 0.00093 1.82074 D77 1.84060 0.00017 0.00000 0.00522 0.00522 1.84582 D78 0.00051 -0.00004 0.00000 -0.00067 -0.00067 -0.00016 D79 -2.62079 0.00004 0.00000 0.00474 0.00474 -2.61605 D80 -1.82482 0.00010 0.00000 0.00338 0.00337 -1.82145 D81 2.61827 -0.00011 0.00000 -0.00252 -0.00252 2.61576 D82 -0.00303 -0.00003 0.00000 0.00289 0.00289 -0.00014 D83 -1.21777 -0.00011 0.00000 -0.00219 -0.00219 -1.21997 D84 2.50397 -0.00012 0.00000 -0.00099 -0.00100 2.50298 D85 -1.86543 0.00012 0.00000 0.00032 0.00032 -1.86511 D86 1.25413 0.00012 0.00000 0.00077 0.00078 1.25491 D87 0.07337 0.00002 0.00000 0.00115 0.00115 0.07451 D88 -3.09026 0.00001 0.00000 0.00161 0.00160 -3.08865 D89 2.73941 -0.00008 0.00000 -0.00470 -0.00471 2.73471 D90 -0.42421 -0.00008 0.00000 -0.00425 -0.00425 -0.42846 D91 -0.12101 -0.00001 0.00000 -0.00126 -0.00126 -0.12226 D92 3.04026 -0.00001 0.00000 -0.00168 -0.00168 3.03858 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.017760 0.001800 NO RMS Displacement 0.002778 0.001200 NO Predicted change in Energy=-1.058085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328542 -1.474430 0.114092 2 6 0 -1.195635 1.255760 0.037434 3 6 0 -2.169230 0.615233 -0.722787 4 6 0 -2.237503 -0.786004 -0.683405 5 1 0 -1.257597 -2.556855 0.037250 6 1 0 -1.020106 2.320155 -0.099780 7 1 0 -2.699070 1.158036 -1.502354 8 1 0 -2.819762 -1.317612 -1.432712 9 6 0 -0.815521 0.686195 1.388315 10 1 0 0.166073 1.052045 1.701966 11 1 0 -1.527544 1.102943 2.112743 12 6 0 -0.890950 -0.869744 1.431906 13 1 0 -1.637559 -1.174644 2.176929 14 1 0 0.051702 -1.310671 1.767729 15 6 0 1.678694 0.876176 -0.318095 16 6 0 0.563281 0.466050 -1.199226 17 6 0 0.494990 -0.929661 -1.160574 18 6 0 1.567562 -1.397428 -0.255327 19 8 0 2.187183 -0.271955 0.301345 20 1 0 0.287366 1.098274 -2.030354 21 1 0 0.156351 -1.576868 -1.956256 22 8 0 2.129391 1.966369 -0.086789 23 8 0 1.910546 -2.511953 0.036803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734498 0.000000 3 C 2.402876 1.391437 0.000000 4 C 1.391454 2.402894 1.403452 0.000000 5 H 1.087465 3.813119 3.386867 2.148365 0.000000 6 H 3.813103 1.087462 2.148345 3.386872 4.884712 7 H 3.379516 2.154255 1.087700 2.159402 4.271843 8 H 2.154283 3.379551 2.159415 1.087700 2.477271 9 C 2.560300 1.514520 2.508847 2.912289 3.540930 10 H 3.337408 2.160189 3.394682 3.852999 4.221643 11 H 3.267577 2.107232 2.947855 3.448276 4.216001 12 C 1.514518 2.560304 2.912362 2.508936 2.219423 13 H 2.107287 3.267966 3.448866 2.948302 2.575481 14 H 2.160186 3.337116 3.852832 3.394672 2.502358 15 C 3.841302 2.921002 3.877936 4.270000 4.531421 16 C 3.011522 2.290580 2.777745 3.110965 3.739308 17 C 2.290593 3.011561 3.110694 2.777561 2.674716 18 C 2.920585 3.841923 4.270004 3.877578 3.067800 19 O 3.720395 3.721159 4.562268 4.561999 4.142104 20 H 3.718685 2.549479 2.824522 3.426331 4.474580 21 H 2.549852 3.718394 3.425651 2.824209 2.633191 22 O 4.882290 3.402381 4.550627 5.196276 5.652135 23 O 3.402076 4.883034 5.196233 4.550155 3.168462 6 7 8 9 10 6 H 0.000000 7 H 2.477227 0.000000 8 H 4.271864 2.479567 0.000000 9 C 2.219483 3.482292 3.998802 0.000000 10 H 2.502281 4.299761 4.935250 1.093503 0.000000 11 H 2.575725 3.800584 4.483209 1.097931 1.743464 12 C 3.540932 3.998884 3.482375 1.558376 2.209865 13 H 4.216428 4.483896 3.800993 2.181830 2.904620 14 H 4.221287 4.935049 4.299788 2.209866 2.366397 15 C 3.068592 4.543868 5.127493 3.028041 2.529743 16 C 2.674622 3.348681 3.831572 2.940225 2.986316 17 C 3.739265 3.831098 3.348454 3.290177 3.497067 18 C 4.532179 5.127341 4.543261 3.566809 3.434398 19 O 4.143265 5.401266 5.400913 3.334035 2.792777 20 H 2.632412 3.033341 3.980946 3.615725 3.734577 21 H 4.474075 3.979844 3.032913 4.153571 4.504872 22 O 3.169332 5.096201 6.090169 3.533735 2.808960 23 O 5.653021 6.089859 5.095267 4.414315 4.303259 11 12 13 14 15 11 H 0.000000 12 C 2.181807 0.000000 13 H 2.281145 1.097928 0.000000 14 H 2.904925 1.093521 1.743431 0.000000 15 C 4.029933 3.565643 4.629097 3.432210 0.000000 16 C 3.968164 3.289679 4.351321 3.495894 1.479440 17 C 4.351635 2.940302 3.968212 2.986073 2.317752 18 C 4.630259 3.028117 4.029677 2.529449 2.277184 19 O 4.355538 3.333231 4.354459 2.790966 1.400169 20 H 4.523182 4.153164 5.154873 4.503775 2.217420 21 H 5.154964 3.616146 4.523618 3.734954 3.319417 22 O 4.353921 4.412758 5.401879 4.300584 1.202144 23 O 5.403468 3.534338 4.354031 2.809712 3.414547 16 17 18 19 20 16 C 0.000000 17 C 1.397915 0.000000 18 C 2.317774 1.479422 0.000000 19 O 2.330971 2.330945 1.400181 0.000000 20 H 1.080097 2.216335 3.319360 3.305095 0.000000 21 H 2.216349 1.080122 2.217403 3.305124 2.679373 22 O 2.437453 3.494463 3.414556 2.272462 2.814976 23 O 3.494480 2.437450 1.202141 2.272466 4.465601 21 22 23 21 H 0.000000 22 O 4.465683 0.000000 23 O 2.814937 4.485369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409964 -1.367489 0.100704 2 6 0 -1.411142 1.367009 0.099247 3 6 0 -2.333363 0.700658 -0.701741 4 6 0 -2.332820 -0.702794 -0.700958 5 1 0 -1.283500 -2.442607 -0.002780 6 1 0 -1.285525 2.442104 -0.005474 7 1 0 -2.870861 1.238063 -1.479805 8 1 0 -2.869972 -1.241503 -1.478358 9 6 0 -1.035383 0.779824 1.443788 10 1 0 -0.080915 1.184610 1.791478 11 1 0 -1.784248 1.141059 2.160840 12 6 0 -1.034396 -0.778552 1.444530 13 1 0 -1.782413 -1.140085 2.162312 14 1 0 -0.079236 -1.181787 1.792177 15 6 0 1.486135 1.138784 -0.193932 16 6 0 0.413731 0.698840 -1.113249 17 6 0 0.413999 -0.699074 -1.113049 18 6 0 1.486689 -1.138400 -0.193801 19 8 0 2.036206 0.000368 0.407652 20 1 0 0.126553 1.339397 -1.934118 21 1 0 0.126944 -1.339976 -1.933725 22 8 0 1.876466 2.242993 0.077203 23 8 0 1.877611 -2.242376 0.077422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958982 0.8575863 0.6605774 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1573352006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000254 -0.000323 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310943 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028145 -0.000003212 -0.000023268 2 6 -0.000015208 -0.000007967 -0.000017482 3 6 0.000018982 0.000001548 0.000008986 4 6 0.000027929 0.000002580 0.000025332 5 1 0.000002763 0.000001785 -0.000007723 6 1 -0.000000024 -0.000000727 0.000000787 7 1 0.000002318 0.000001033 -0.000001720 8 1 0.000006110 -0.000001997 -0.000001191 9 6 -0.000012764 -0.000002434 -0.000000935 10 1 0.000008074 0.000006178 0.000007147 11 1 -0.000000010 0.000001242 0.000000793 12 6 0.000007469 0.000006873 -0.000006134 13 1 -0.000005825 0.000000449 -0.000004331 14 1 -0.000002544 -0.000002509 0.000006865 15 6 -0.000003244 0.000005717 -0.000001623 16 6 -0.000006378 -0.000019008 0.000014604 17 6 0.000000357 0.000003695 -0.000000542 18 6 0.000002897 0.000000394 0.000004050 19 8 -0.000009741 -0.000000760 0.000003425 20 1 0.000004998 0.000007237 -0.000013894 21 1 0.000003187 0.000000170 0.000002284 22 8 -0.000000158 -0.000001435 0.000002264 23 8 -0.000001042 0.000001149 0.000002304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028145 RMS 0.000009031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034994 RMS 0.000004294 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 21 22 23 25 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02805 0.00133 0.00234 0.00482 0.00876 Eigenvalues --- 0.00996 0.01281 0.01366 0.01450 0.01748 Eigenvalues --- 0.02069 0.02385 0.02660 0.03097 0.03315 Eigenvalues --- 0.03442 0.03774 0.03836 0.03994 0.04064 Eigenvalues --- 0.04255 0.04514 0.04720 0.04884 0.05139 Eigenvalues --- 0.05918 0.06187 0.06757 0.06833 0.07502 Eigenvalues --- 0.08162 0.09139 0.10441 0.10850 0.11227 Eigenvalues --- 0.13956 0.14855 0.15229 0.17950 0.19165 Eigenvalues --- 0.21360 0.21397 0.22199 0.23412 0.26243 Eigenvalues --- 0.29090 0.29679 0.30083 0.31718 0.33366 Eigenvalues --- 0.33886 0.34013 0.34298 0.34351 0.34685 Eigenvalues --- 0.35373 0.35982 0.36132 0.38433 0.39557 Eigenvalues --- 0.54489 0.93331 0.944601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D27 D4 D8 1 0.55966 0.55276 0.14276 -0.13716 0.13556 D7 D32 D3 D28 D31 1 0.13481 -0.13330 -0.12781 0.12553 -0.12365 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06157 -0.06241 0.00000 -0.02805 2 R2 0.00261 -0.00687 0.00000 0.00133 3 R3 0.02272 -0.00849 0.00000 0.00234 4 R4 -0.45169 0.55966 0.00000 0.00482 5 R5 0.06226 -0.05524 0.00001 0.00876 6 R6 0.00261 0.00052 0.00001 0.00996 7 R7 0.02348 -0.02390 0.00000 0.01281 8 R8 -0.48379 0.55276 0.00000 0.01366 9 R9 -0.03780 0.07007 0.00000 0.01450 10 R10 -0.00057 0.00137 0.00000 0.01748 11 R11 -0.00057 0.00195 0.00000 0.02069 12 R12 0.00968 0.00320 0.00000 0.02385 13 R13 -0.00214 0.00046 0.00000 0.02660 14 R14 0.00056 0.00797 0.00000 0.03097 15 R15 0.06080 0.02456 0.00000 0.03315 16 R16 -0.00189 0.00183 0.00000 0.03442 17 R17 0.00100 -0.00201 0.00000 0.03774 18 R18 0.01907 -0.00221 0.00001 0.03836 19 R19 -0.00238 -0.00421 0.00000 0.03994 20 R20 -0.00213 -0.00067 0.00000 0.04064 21 R21 0.07307 -0.09645 0.00000 0.04255 22 R22 0.01231 -0.01084 0.00000 0.04514 23 R23 0.02039 -0.00361 0.00000 0.04720 24 R24 0.00710 -0.00256 0.00000 0.04884 25 R25 -0.00129 0.00129 0.00000 0.05139 26 R26 -0.00213 -0.00065 0.00000 0.05918 27 A1 -0.02067 0.02283 -0.00001 0.06187 28 A2 -0.02430 0.02355 0.00000 0.06757 29 A3 0.02444 -0.05631 0.00000 0.06833 30 A4 -0.01863 0.02341 0.00000 0.07502 31 A5 0.05370 -0.05820 -0.00001 0.08162 32 A6 0.06812 -0.04529 0.00000 0.09139 33 A7 -0.01979 0.01266 0.00000 0.10441 34 A8 -0.02719 0.03351 0.00000 0.10850 35 A9 0.03183 -0.07096 0.00001 0.11227 36 A10 -0.01420 0.00392 0.00001 0.13956 37 A11 0.04477 0.00630 0.00000 0.14855 38 A12 0.06377 -0.04897 0.00001 0.15229 39 A13 -0.02067 0.01751 0.00000 0.17950 40 A14 0.00935 0.00546 0.00001 0.19165 41 A15 0.02486 -0.01848 0.00000 0.21360 42 A16 -0.02106 0.02715 0.00001 0.21397 43 A17 0.01111 -0.00545 0.00000 0.22199 44 A18 0.02440 -0.02307 0.00001 0.23412 45 A19 0.00082 -0.01910 -0.00001 0.26243 46 A20 0.00203 0.00016 0.00001 0.29090 47 A21 -0.01269 0.02103 0.00000 0.29679 48 A22 0.00912 -0.00026 0.00000 0.30083 49 A23 -0.00651 -0.00323 0.00000 0.31718 50 A24 0.00950 0.00043 0.00001 0.33366 51 A25 -0.05710 0.07986 0.00000 0.33886 52 A26 -0.02274 0.02504 0.00001 0.34013 53 A27 0.01239 -0.01261 0.00001 0.34298 54 A28 -0.00182 0.00333 0.00000 0.34351 55 A29 0.00609 -0.00451 0.00001 0.34685 56 A30 0.00466 -0.00426 -0.00003 0.35373 57 A31 0.00393 -0.01011 0.00000 0.35982 58 A32 0.00725 -0.00736 -0.00001 0.36132 59 A33 -0.00668 0.00415 -0.00003 0.38433 60 A34 -0.00045 0.00366 0.00000 0.39557 61 A35 0.03083 -0.03819 -0.00001 0.54489 62 A36 0.01706 0.00904 0.00000 0.93331 63 A37 0.10082 -0.06227 0.00000 0.94460 64 A38 -0.01050 0.01740 0.000001000.00000 65 A39 -0.01671 -0.00962 0.000001000.00000 66 A40 -0.05345 0.03964 0.000001000.00000 67 A41 0.01312 -0.03590 0.000001000.00000 68 A42 0.03956 -0.03925 0.000001000.00000 69 A43 0.10140 -0.05525 0.000001000.00000 70 A44 -0.01494 0.01224 0.000001000.00000 71 A45 -0.05851 0.05063 0.000001000.00000 72 A46 -0.00913 0.00541 0.000001000.00000 73 A47 0.00894 -0.00438 0.000001000.00000 74 A48 -0.00755 0.00425 0.000001000.00000 75 A49 -0.00133 0.00042 0.000001000.00000 76 A50 0.01291 -0.01083 0.000001000.00000 77 A51 -0.10320 0.08773 0.000001000.00000 78 D1 -0.04527 0.05067 0.000001000.00000 79 D2 0.02232 0.04131 0.000001000.00000 80 D3 0.11670 -0.12781 0.000001000.00000 81 D4 0.18430 -0.13716 0.000001000.00000 82 D5 0.02787 -0.04644 0.000001000.00000 83 D6 0.09547 -0.05580 0.000001000.00000 84 D7 -0.12361 0.13481 0.000001000.00000 85 D8 -0.12121 0.13556 0.000001000.00000 86 D9 -0.11069 0.11837 0.000001000.00000 87 D10 0.03324 -0.03738 0.000001000.00000 88 D11 0.03563 -0.03663 0.000001000.00000 89 D12 0.04616 -0.05382 0.000001000.00000 90 D13 -0.06032 0.04752 0.000001000.00000 91 D14 -0.05793 0.04827 0.000001000.00000 92 D15 -0.04740 0.03109 0.000001000.00000 93 D16 0.00448 0.00981 0.000001000.00000 94 D17 0.00762 -0.00286 0.000001000.00000 95 D18 0.02302 -0.01283 0.000001000.00000 96 D19 -0.00137 0.00998 0.000001000.00000 97 D20 0.00177 -0.00269 0.000001000.00000 98 D21 0.01717 -0.01266 0.000001000.00000 99 D22 0.01056 0.00766 0.000001000.00000 100 D23 0.01370 -0.00501 0.000001000.00000 101 D24 0.02910 -0.01498 0.000001000.00000 102 D25 0.03760 0.01792 0.000001000.00000 103 D26 -0.02606 0.00070 0.000001000.00000 104 D27 -0.11725 0.14276 0.000001000.00000 105 D28 -0.18091 0.12553 0.000001000.00000 106 D29 -0.02972 0.05054 0.000001000.00000 107 D30 -0.09339 0.03332 0.000001000.00000 108 D31 0.08157 -0.12365 0.000001000.00000 109 D32 0.09383 -0.13330 0.000001000.00000 110 D33 0.09948 -0.12044 0.000001000.00000 111 D34 -0.06921 -0.00125 0.000001000.00000 112 D35 -0.05695 -0.01090 0.000001000.00000 113 D36 -0.05131 0.00196 0.000001000.00000 114 D37 0.01299 -0.01959 0.000001000.00000 115 D38 0.02525 -0.02924 0.000001000.00000 116 D39 0.03090 -0.01638 0.000001000.00000 117 D40 -0.01467 -0.00842 0.000001000.00000 118 D41 -0.00895 -0.00180 0.000001000.00000 119 D42 -0.02124 0.01816 0.000001000.00000 120 D43 -0.00971 -0.00688 0.000001000.00000 121 D44 -0.00399 -0.00026 0.000001000.00000 122 D45 -0.01628 0.01970 0.000001000.00000 123 D46 -0.02281 -0.00020 0.000001000.00000 124 D47 -0.01709 0.00641 0.000001000.00000 125 D48 -0.02937 0.02638 0.000001000.00000 126 D49 0.00862 -0.01798 0.000001000.00000 127 D50 -0.05669 -0.01123 0.000001000.00000 128 D51 0.06969 0.00266 0.000001000.00000 129 D52 0.00438 0.00941 0.000001000.00000 130 D53 0.05026 -0.05360 0.000001000.00000 131 D54 0.04251 -0.04449 0.000001000.00000 132 D55 0.02908 -0.04314 0.000001000.00000 133 D56 0.01625 -0.01132 0.000001000.00000 134 D57 0.01084 -0.00811 0.000001000.00000 135 D58 -0.00044 0.00953 0.000001000.00000 136 D59 0.03042 0.00029 0.000001000.00000 137 D60 0.02500 0.00350 0.000001000.00000 138 D61 0.01373 0.02114 0.000001000.00000 139 D62 0.01722 0.00223 0.000001000.00000 140 D63 0.01180 0.00544 0.000001000.00000 141 D64 0.00052 0.02308 0.000001000.00000 142 D65 0.07022 -0.05684 0.000001000.00000 143 D66 0.04662 0.01696 0.000001000.00000 144 D67 0.01892 0.01713 0.000001000.00000 145 D68 0.17858 -0.08024 0.000001000.00000 146 D69 0.04038 -0.00809 0.000001000.00000 147 D70 0.01269 -0.00792 0.000001000.00000 148 D71 0.17234 -0.10529 0.000001000.00000 149 D72 -0.02605 -0.04626 0.000001000.00000 150 D73 -0.02059 -0.02389 0.000001000.00000 151 D74 0.00302 -0.00644 0.000001000.00000 152 D75 -0.04073 0.04738 0.000001000.00000 153 D76 0.12046 -0.08511 0.000001000.00000 154 D77 0.04038 -0.03857 0.000001000.00000 155 D78 -0.00337 0.01525 0.000001000.00000 156 D79 0.15782 -0.11724 0.000001000.00000 157 D80 -0.11951 0.04950 0.000001000.00000 158 D81 -0.16326 0.10332 0.000001000.00000 159 D82 -0.00206 -0.02917 0.000001000.00000 160 D83 -0.03859 0.03252 0.000001000.00000 161 D84 0.13851 -0.07433 0.000001000.00000 162 D85 -0.03883 0.00829 0.000001000.00000 163 D86 -0.03581 0.02369 0.000001000.00000 164 D87 -0.01327 -0.04274 0.000001000.00000 165 D88 -0.01025 -0.02734 0.000001000.00000 166 D89 -0.17826 0.09446 0.000001000.00000 167 D90 -0.17525 0.10987 0.000001000.00000 168 D91 0.02382 0.05541 0.000001000.00000 169 D92 0.02123 0.04160 0.000001000.00000 RFO step: Lambda0=1.325192039D-11 Lambda=-4.28869363D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038476 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62947 -0.00003 0.00000 -0.00011 -0.00011 2.62936 R2 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R3 2.86202 0.00000 0.00000 0.00004 0.00004 2.86207 R4 4.32859 -0.00001 0.00000 -0.00003 -0.00003 4.32856 R5 2.62944 -0.00003 0.00000 -0.00008 -0.00008 2.62935 R6 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R7 2.86203 0.00000 0.00000 0.00002 0.00002 2.86204 R8 4.32857 -0.00001 0.00000 0.00005 0.00005 4.32862 R9 2.65214 0.00000 0.00000 0.00001 0.00001 2.65215 R10 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06642 0.00001 0.00000 0.00005 0.00005 2.06647 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94490 0.00000 0.00000 0.00002 0.00002 2.94492 R15 7.05733 0.00001 0.00000 0.00095 0.00095 7.05828 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R17 2.06646 0.00000 0.00000 0.00001 0.00001 2.06646 R18 2.79574 -0.00001 0.00000 -0.00004 -0.00004 2.79570 R19 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R20 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R21 2.64168 -0.00001 0.00000 -0.00003 -0.00003 2.64165 R22 2.04109 0.00001 0.00000 0.00006 0.00006 2.04114 R23 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R24 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R25 2.64596 0.00000 0.00000 -0.00002 -0.00002 2.64594 R26 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A2 2.08278 0.00000 0.00000 -0.00011 -0.00011 2.08267 A3 1.65433 0.00000 0.00000 0.00004 0.00004 1.65437 A4 2.02644 0.00000 0.00000 0.00009 0.00009 2.02653 A5 1.71678 0.00000 0.00000 -0.00006 -0.00006 1.71673 A6 1.73071 0.00000 0.00000 0.00001 0.00001 1.73072 A7 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A8 2.08268 0.00000 0.00000 0.00001 0.00001 2.08269 A9 1.65451 0.00000 0.00000 -0.00016 -0.00016 1.65436 A10 2.02654 0.00000 0.00000 0.00000 0.00000 2.02653 A11 1.71670 0.00000 0.00000 0.00000 0.00000 1.71670 A12 1.73065 0.00000 0.00000 0.00008 0.00008 1.73073 A13 2.06953 0.00000 0.00000 0.00000 0.00000 2.06954 A14 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A15 2.08825 0.00000 0.00000 0.00000 0.00000 2.08824 A16 2.06949 0.00001 0.00000 0.00007 0.00007 2.06956 A17 2.09753 -0.00001 0.00000 -0.00005 -0.00005 2.09748 A18 2.08827 0.00000 0.00000 -0.00002 -0.00002 2.08824 A19 1.93405 0.00000 0.00000 0.00005 0.00005 1.93409 A20 1.85773 0.00000 0.00000 -0.00001 -0.00001 1.85772 A21 1.96956 0.00000 0.00000 0.00001 0.00001 1.96957 A22 1.83993 0.00000 0.00000 -0.00007 -0.00007 1.83986 A23 1.94923 0.00000 0.00000 0.00003 0.00003 1.94927 A24 1.90618 0.00000 0.00000 -0.00001 -0.00001 1.90617 A25 1.31464 0.00000 0.00000 -0.00008 -0.00008 1.31456 A26 1.96956 0.00000 0.00000 0.00001 0.00001 1.96957 A27 1.85781 0.00000 0.00000 -0.00009 -0.00009 1.85771 A28 1.93403 0.00000 0.00000 0.00006 0.00006 1.93409 A29 1.90622 0.00000 0.00000 -0.00004 -0.00004 1.90618 A30 1.94922 0.00000 0.00000 0.00004 0.00004 1.94925 A31 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A32 1.88596 0.00000 0.00000 -0.00003 -0.00003 1.88594 A33 2.27662 0.00000 0.00000 0.00003 0.00003 2.27664 A34 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A35 1.73333 0.00000 0.00000 -0.00035 -0.00035 1.73298 A36 1.86688 0.00000 0.00000 -0.00003 -0.00003 1.86686 A37 1.58827 0.00000 0.00000 0.00032 0.00032 1.58860 A38 1.87250 0.00000 0.00000 0.00003 0.00003 1.87253 A39 2.08131 0.00000 0.00000 -0.00001 -0.00001 2.08130 A40 2.20584 0.00000 0.00000 -0.00002 -0.00002 2.20582 A41 1.86683 0.00000 0.00000 0.00005 0.00005 1.86689 A42 1.73297 0.00000 0.00000 0.00002 0.00002 1.73299 A43 1.58863 0.00000 0.00000 -0.00009 -0.00009 1.58854 A44 1.87254 0.00000 0.00000 -0.00002 -0.00002 1.87252 A45 2.20583 0.00000 0.00000 -0.00002 -0.00002 2.20581 A46 2.08128 0.00000 0.00000 0.00005 0.00005 2.08133 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A49 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A50 1.89919 0.00000 0.00000 0.00000 0.00000 1.89918 A51 0.69512 0.00000 0.00000 -0.00040 -0.00040 0.69472 D1 -2.97016 0.00000 0.00000 0.00005 0.00005 -2.97011 D2 -0.08096 0.00000 0.00000 0.00003 0.00003 -0.08092 D3 0.62118 0.00000 0.00000 0.00002 0.00002 0.62119 D4 -2.77280 0.00000 0.00000 0.00000 0.00000 -2.77280 D5 -1.18205 0.00000 0.00000 0.00001 0.00001 -1.18204 D6 1.70715 0.00000 0.00000 0.00000 0.00000 1.70715 D7 -0.58763 0.00000 0.00000 -0.00027 -0.00027 -0.58790 D8 1.50306 0.00000 0.00000 -0.00037 -0.00037 1.50269 D9 -2.78830 0.00000 0.00000 -0.00038 -0.00038 -2.78868 D10 2.98826 0.00000 0.00000 -0.00029 -0.00029 2.98797 D11 -1.20424 0.00000 0.00000 -0.00039 -0.00039 -1.20463 D12 0.78759 0.00000 0.00000 -0.00040 -0.00040 0.78719 D13 1.17187 0.00000 0.00000 -0.00026 -0.00026 1.17162 D14 -3.02062 0.00000 0.00000 -0.00036 -0.00036 -3.02098 D15 -1.02879 0.00000 0.00000 -0.00037 -0.00037 -1.02916 D16 1.01581 -0.00001 0.00000 -0.00057 -0.00057 1.01524 D17 2.95996 -0.00001 0.00000 -0.00057 -0.00057 2.95939 D18 -1.23104 0.00000 0.00000 -0.00053 -0.00053 -1.23157 D19 3.12640 0.00000 0.00000 -0.00055 -0.00055 3.12585 D20 -1.21264 0.00000 0.00000 -0.00055 -0.00055 -1.21319 D21 0.87955 0.00000 0.00000 -0.00051 -0.00051 0.87904 D22 -1.09189 0.00000 0.00000 -0.00047 -0.00047 -1.09236 D23 0.85225 0.00000 0.00000 -0.00047 -0.00047 0.85178 D24 2.94445 0.00000 0.00000 -0.00043 -0.00043 2.94402 D25 2.97014 0.00000 0.00000 -0.00006 -0.00006 2.97008 D26 0.08093 0.00000 0.00000 -0.00006 -0.00006 0.08086 D27 -0.62122 0.00000 0.00000 0.00003 0.00003 -0.62119 D28 2.77275 0.00000 0.00000 0.00002 0.00002 2.77278 D29 1.18203 0.00000 0.00000 0.00003 0.00003 1.18206 D30 -1.70718 0.00000 0.00000 0.00002 0.00002 -1.70716 D31 2.78893 0.00000 0.00000 -0.00022 -0.00022 2.78871 D32 -1.50238 0.00000 0.00000 -0.00029 -0.00029 -1.50266 D33 0.58822 0.00000 0.00000 -0.00031 -0.00031 0.58792 D34 -0.78700 0.00000 0.00000 -0.00013 -0.00013 -0.78713 D35 1.20488 0.00000 0.00000 -0.00019 -0.00019 1.20468 D36 -2.98771 0.00000 0.00000 -0.00021 -0.00021 -2.98792 D37 1.02928 0.00000 0.00000 -0.00009 -0.00009 1.02919 D38 3.02116 0.00000 0.00000 -0.00015 -0.00015 3.02101 D39 -1.17143 0.00000 0.00000 -0.00017 -0.00017 -1.17160 D40 -2.95902 0.00000 0.00000 -0.00042 -0.00042 -2.95943 D41 -1.01477 0.00000 0.00000 -0.00053 -0.00053 -1.01530 D42 1.23197 0.00000 0.00000 -0.00043 -0.00043 1.23154 D43 1.21356 0.00000 0.00000 -0.00041 -0.00041 1.21316 D44 -3.12537 0.00000 0.00000 -0.00052 -0.00052 -3.12589 D45 -0.87864 0.00000 0.00000 -0.00042 -0.00042 -0.87905 D46 -0.85139 0.00000 0.00000 -0.00042 -0.00042 -0.85181 D47 1.09286 0.00000 0.00000 -0.00054 -0.00054 1.09232 D48 -2.94359 0.00000 0.00000 -0.00043 -0.00043 -2.94402 D49 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D50 -2.89068 0.00000 0.00000 0.00012 0.00012 -2.89056 D51 2.89048 0.00000 0.00000 0.00010 0.00010 2.89058 D52 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D53 -0.48989 0.00000 0.00000 -0.00004 -0.00004 -0.48993 D54 -2.49294 0.00000 0.00000 -0.00002 -0.00002 -2.49296 D55 1.72210 0.00000 0.00000 0.00003 0.00003 1.72213 D56 -0.00041 0.00000 0.00000 0.00041 0.00041 -0.00001 D57 -2.06298 0.00000 0.00000 0.00054 0.00054 -2.06244 D58 2.19208 0.00000 0.00000 0.00053 0.00053 2.19262 D59 -2.19295 0.00000 0.00000 0.00031 0.00031 -2.19264 D60 2.02766 0.00000 0.00000 0.00045 0.00045 2.02811 D61 -0.00046 0.00000 0.00000 0.00044 0.00044 -0.00002 D62 2.06204 0.00000 0.00000 0.00039 0.00039 2.06243 D63 -0.00053 0.00000 0.00000 0.00052 0.00052 -0.00001 D64 -2.02865 0.00000 0.00000 0.00052 0.00052 -2.02813 D65 -1.66716 0.00000 0.00000 -0.00039 -0.00039 -1.66755 D66 1.86556 0.00000 0.00000 -0.00040 -0.00040 1.86516 D67 -0.07425 0.00000 0.00000 -0.00024 -0.00024 -0.07449 D68 -2.73446 0.00000 0.00000 -0.00023 -0.00023 -2.73469 D69 -1.25450 0.00000 0.00000 -0.00035 -0.00035 -1.25485 D70 3.08888 0.00000 0.00000 -0.00019 -0.00019 3.08869 D71 0.42867 0.00000 0.00000 -0.00018 -0.00018 0.42849 D72 0.12217 0.00000 0.00000 0.00022 0.00022 0.12239 D73 -3.03864 0.00000 0.00000 0.00017 0.00017 -3.03847 D74 -0.00057 0.00000 0.00000 0.00059 0.00059 0.00002 D75 -1.84655 0.00000 0.00000 0.00056 0.00056 -1.84599 D76 1.82074 0.00000 0.00000 0.00051 0.00051 1.82125 D77 1.84582 0.00000 0.00000 0.00020 0.00020 1.84602 D78 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D79 -2.61605 0.00000 0.00000 0.00011 0.00011 -2.61594 D80 -1.82145 0.00000 0.00000 0.00019 0.00019 -1.82126 D81 2.61576 0.00000 0.00000 0.00016 0.00016 2.61591 D82 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 D83 -1.21997 0.00001 0.00000 0.00005 0.00005 -1.21992 D84 2.50298 0.00000 0.00000 0.00005 0.00005 2.50302 D85 -1.86511 0.00000 0.00000 -0.00009 -0.00009 -1.86520 D86 1.25491 0.00000 0.00000 -0.00013 -0.00013 1.25478 D87 0.07451 0.00000 0.00000 -0.00003 -0.00003 0.07448 D88 -3.08865 0.00000 0.00000 -0.00007 -0.00007 -3.08872 D89 2.73471 0.00000 0.00000 -0.00001 -0.00001 2.73470 D90 -0.42846 0.00000 0.00000 -0.00004 -0.00004 -0.42850 D91 -0.12226 0.00000 0.00000 -0.00012 -0.00012 -0.12239 D92 3.03858 0.00000 0.00000 -0.00009 -0.00009 3.03849 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.143654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3915 1.3434 1.5149 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5145 1.5121 1.5553 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2906 5.2207 1.5624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3914 1.3434 1.515 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5145 1.5121 1.5553 -DE/DX = 0.0 ! ! R8 R(2,16) 2.2906 5.4021 1.5624 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4035 1.4672 1.3389 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0877 1.0877 1.0866 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0877 1.0877 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0935 1.0964 1.0961 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0979 1.1037 1.094 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 1.5399 1.5553 -DE/DX = 0.0 ! ! R15 R(10,20) 3.7346 2.2927 3.7606 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0979 1.0964 1.0941 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0935 1.1037 1.0962 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4794 1.4915 1.5207 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4002 1.3939 1.393 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2021 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3979 1.3357 1.5397 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4794 1.4915 1.5207 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4002 1.3939 1.393 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2021 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6419 120.7962 113.1328 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.3346 120.411 107.6686 -DE/DX = 0.0 ! ! A3 A(4,1,17) 94.7863 149.3514 106.4828 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.1067 118.6703 110.8808 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.3644 89.3597 109.6764 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.1623 30.7696 108.8217 -DE/DX = 0.0 ! ! A7 A(3,2,6) 119.6416 120.7962 113.1165 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.3286 120.411 107.6535 -DE/DX = 0.0 ! ! A9 A(3,2,16) 94.7966 131.4418 106.4869 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.1119 118.6703 110.8908 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.3594 107.1677 109.6861 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.159 15.8565 108.8296 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5755 120.7208 114.4746 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1785 120.7196 121.4254 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.6476 118.5486 124.0932 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5729 120.7208 114.4712 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1797 120.7196 121.4294 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.6489 118.5486 124.0928 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.8127 110.8744 109.8924 -DE/DX = 0.0 ! ! A20 A(2,9,11) 106.44 108.429 108.703 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8477 111.9238 109.5076 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4202 105.9477 106.5533 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6829 109.9409 111.2872 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2163 109.5299 110.8292 -DE/DX = 0.0 ! ! A25 A(9,10,20) 75.3234 122.1292 67.1149 -DE/DX = 0.0 ! ! A26 A(1,12,9) 112.8476 111.9238 109.5094 -DE/DX = 0.0 ! ! A27 A(1,12,13) 106.4444 110.8744 108.7178 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.8116 108.429 109.8778 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2182 109.9409 110.8343 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6819 109.5299 111.2864 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.4163 105.9477 106.547 -DE/DX = 0.0 ! ! A32 A(16,15,19) 108.0578 107.5402 109.8097 -DE/DX = 0.0 ! ! A33 A(16,15,22) 130.4406 129.7575 128.8548 -DE/DX = 0.0 ! ! A34 A(19,15,22) 121.4903 122.7022 121.333 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.3126 142.2719 113.1889 -DE/DX = 0.0 ! ! A36 A(2,16,17) 106.9645 109.5529 109.7215 -DE/DX = 0.0 ! ! A37 A(2,16,20) 91.0014 20.3176 109.0177 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.2862 108.1405 104.4992 -DE/DX = 0.0 ! ! A39 A(15,16,20) 119.2506 122.0388 107.6839 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.3854 129.8208 112.7287 -DE/DX = 0.0 ! ! A41 A(1,17,16) 106.9617 86.7117 109.7173 -DE/DX = 0.0 ! ! A42 A(1,17,18) 99.2918 164.693 113.1772 -DE/DX = 0.0 ! ! A43 A(1,17,21) 91.0221 43.2488 109.0101 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.2886 108.1402 104.5026 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.3845 129.8208 112.7323 -DE/DX = 0.0 ! ! A46 A(18,17,21) 119.2486 122.039 107.7009 -DE/DX = 0.0 ! ! A47 A(17,18,19) 108.0564 107.5405 109.807 -DE/DX = 0.0 ! ! A48 A(17,18,23) 130.4423 129.7561 128.8562 -DE/DX = 0.0 ! ! A49 A(19,18,23) 121.49 122.7034 121.3342 -DE/DX = 0.0 ! ! A50 A(15,19,18) 108.8153 108.6386 111.3807 -DE/DX = 0.0 ! ! A51 A(10,20,16) 39.8274 162.4539 22.9237 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.1777 -177.8472 -179.1241 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -4.6385 0.9276 1.7752 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 35.5908 -1.9253 57.9972 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -158.87 176.8495 -121.1034 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -67.7266 13.5271 -58.5771 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 97.8126 -167.6981 122.3223 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -33.6686 30.0189 -54.9422 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 86.119 153.1769 66.2861 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -159.7576 -90.9086 -177.4656 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 171.2147 -153.9735 -179.1927 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -68.9977 -30.8155 -57.9645 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 45.1257 85.099 58.2839 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 67.1434 -134.5849 60.0927 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -173.0689 -11.4269 -178.679 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -58.9455 104.4876 -62.4307 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 58.2019 -9.8272 55.6136 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) 169.593 -176.0903 171.8972 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -70.5331 165.9337 -68.2797 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 179.1295 179.9268 178.3594 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -69.4794 13.6637 -65.357 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 50.3945 -4.3122 54.466 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -62.5607 16.862 -60.1878 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 48.8304 -149.401 56.0958 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 168.7043 -167.377 175.9189 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 170.1765 -177.8472 179.1354 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 4.6368 0.9276 -1.7713 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -35.5933 -1.9253 -57.9949 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 158.8671 176.8495 121.0985 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 67.7251 12.2103 58.5833 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -97.8145 -169.0149 -122.3233 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 159.7941 153.1769 177.5264 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -86.0798 -90.9086 -66.2181 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 33.7028 30.0189 54.9937 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -45.0918 -30.8155 -58.2473 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.0344 85.099 58.0082 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -171.1831 -153.9735 179.22 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 58.9735 15.2464 62.4906 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 173.0996 131.1609 178.7461 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -67.1178 -107.9116 -60.0421 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) -169.5393 168.2331 -171.8704 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -58.1418 -9.2025 -55.5812 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 70.5865 174.4543 68.3154 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) 69.532 -2.7337 65.3955 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -179.0705 179.8307 -178.3154 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) -50.3422 3.4875 -54.4188 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -48.781 -141.3372 -56.0805 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 62.6164 41.2272 60.2087 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -168.6553 -135.116 -175.8948 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0061 -13.7754 -0.0099 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -165.6239 167.4236 179.0634 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 165.612 167.4236 -179.0756 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0057 -11.3774 -0.0023 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -28.0685 -176.2573 -21.7054 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -142.835 66.3006 -139.3059 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 98.6693 -51.9631 99.7683 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0237 -42.129 -0.0378 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -118.2003 -165.8133 -119.9784 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 125.5971 78.1585 121.6424 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -125.6468 -165.8133 -121.7356 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.1766 70.5025 118.3238 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0261 -45.5258 -0.0554 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 118.1463 78.1585 119.8802 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0303 -45.5258 -0.0604 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.2329 -161.5541 -118.4396 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -95.5214 36.8626 -77.6235 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 106.8888 -177.4546 119.1733 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -4.2541 0.0025 -0.1646 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -156.6728 -179.9987 -120.252 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) -71.8774 2.543 -60.2438 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) 176.9797 -179.9999 -179.5818 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) 24.561 -0.0011 60.3308 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 6.9997 0.0005 0.2912 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) -174.1015 -179.9973 179.7598 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.0327 2.1272 -0.0215 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -105.7995 178.3448 -121.6597 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) 104.3207 -1.6537 121.6684 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) 105.7577 -176.2218 121.6308 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) -0.0091 -0.0042 -0.0075 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) -149.8889 179.9973 -116.6793 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) -104.3612 3.7795 -121.7216 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) 149.8719 179.9971 116.6402 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) -0.0078 -0.0014 -0.0317 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) -69.899 166.09 -77.1746 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) 143.41 -13.9114 168.0876 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) -106.8629 165.5583 -119.1514 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) 71.9011 -14.4493 60.2592 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) 4.2693 0.0046 0.1774 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) -176.9667 179.997 179.5881 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) 156.6871 -179.9967 120.2791 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) -24.5488 -0.0044 -60.3102 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -7.0053 -0.003 -0.2963 -DE/DX = 0.0 ! ! D92 D(23,18,19,15) 174.0978 -179.996 -179.759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328542 -1.474430 0.114092 2 6 0 -1.195635 1.255760 0.037434 3 6 0 -2.169230 0.615233 -0.722787 4 6 0 -2.237503 -0.786004 -0.683405 5 1 0 -1.257597 -2.556855 0.037250 6 1 0 -1.020106 2.320155 -0.099780 7 1 0 -2.699070 1.158036 -1.502354 8 1 0 -2.819762 -1.317612 -1.432712 9 6 0 -0.815521 0.686195 1.388315 10 1 0 0.166073 1.052045 1.701966 11 1 0 -1.527544 1.102943 2.112743 12 6 0 -0.890950 -0.869744 1.431906 13 1 0 -1.637559 -1.174644 2.176929 14 1 0 0.051702 -1.310671 1.767729 15 6 0 1.678694 0.876176 -0.318095 16 6 0 0.563281 0.466050 -1.199226 17 6 0 0.494990 -0.929661 -1.160574 18 6 0 1.567562 -1.397428 -0.255327 19 8 0 2.187183 -0.271955 0.301345 20 1 0 0.287366 1.098274 -2.030354 21 1 0 0.156351 -1.576868 -1.956256 22 8 0 2.129391 1.966369 -0.086789 23 8 0 1.910546 -2.511953 0.036803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734498 0.000000 3 C 2.402876 1.391437 0.000000 4 C 1.391454 2.402894 1.403452 0.000000 5 H 1.087465 3.813119 3.386867 2.148365 0.000000 6 H 3.813103 1.087462 2.148345 3.386872 4.884712 7 H 3.379516 2.154255 1.087700 2.159402 4.271843 8 H 2.154283 3.379551 2.159415 1.087700 2.477271 9 C 2.560300 1.514520 2.508847 2.912289 3.540930 10 H 3.337408 2.160189 3.394682 3.852999 4.221643 11 H 3.267577 2.107232 2.947855 3.448276 4.216001 12 C 1.514518 2.560304 2.912362 2.508936 2.219423 13 H 2.107287 3.267966 3.448866 2.948302 2.575481 14 H 2.160186 3.337116 3.852832 3.394672 2.502358 15 C 3.841302 2.921002 3.877936 4.270000 4.531421 16 C 3.011522 2.290580 2.777745 3.110965 3.739308 17 C 2.290593 3.011561 3.110694 2.777561 2.674716 18 C 2.920585 3.841923 4.270004 3.877578 3.067800 19 O 3.720395 3.721159 4.562268 4.561999 4.142104 20 H 3.718685 2.549479 2.824522 3.426331 4.474580 21 H 2.549852 3.718394 3.425651 2.824209 2.633191 22 O 4.882290 3.402381 4.550627 5.196276 5.652135 23 O 3.402076 4.883034 5.196233 4.550155 3.168462 6 7 8 9 10 6 H 0.000000 7 H 2.477227 0.000000 8 H 4.271864 2.479567 0.000000 9 C 2.219483 3.482292 3.998802 0.000000 10 H 2.502281 4.299761 4.935250 1.093503 0.000000 11 H 2.575725 3.800584 4.483209 1.097931 1.743464 12 C 3.540932 3.998884 3.482375 1.558376 2.209865 13 H 4.216428 4.483896 3.800993 2.181830 2.904620 14 H 4.221287 4.935049 4.299788 2.209866 2.366397 15 C 3.068592 4.543868 5.127493 3.028041 2.529743 16 C 2.674622 3.348681 3.831572 2.940225 2.986316 17 C 3.739265 3.831098 3.348454 3.290177 3.497067 18 C 4.532179 5.127341 4.543261 3.566809 3.434398 19 O 4.143265 5.401266 5.400913 3.334035 2.792777 20 H 2.632412 3.033341 3.980946 3.615725 3.734577 21 H 4.474075 3.979844 3.032913 4.153571 4.504872 22 O 3.169332 5.096201 6.090169 3.533735 2.808960 23 O 5.653021 6.089859 5.095267 4.414315 4.303259 11 12 13 14 15 11 H 0.000000 12 C 2.181807 0.000000 13 H 2.281145 1.097928 0.000000 14 H 2.904925 1.093521 1.743431 0.000000 15 C 4.029933 3.565643 4.629097 3.432210 0.000000 16 C 3.968164 3.289679 4.351321 3.495894 1.479440 17 C 4.351635 2.940302 3.968212 2.986073 2.317752 18 C 4.630259 3.028117 4.029677 2.529449 2.277184 19 O 4.355538 3.333231 4.354459 2.790966 1.400169 20 H 4.523182 4.153164 5.154873 4.503775 2.217420 21 H 5.154964 3.616146 4.523618 3.734954 3.319417 22 O 4.353921 4.412758 5.401879 4.300584 1.202144 23 O 5.403468 3.534338 4.354031 2.809712 3.414547 16 17 18 19 20 16 C 0.000000 17 C 1.397915 0.000000 18 C 2.317774 1.479422 0.000000 19 O 2.330971 2.330945 1.400181 0.000000 20 H 1.080097 2.216335 3.319360 3.305095 0.000000 21 H 2.216349 1.080122 2.217403 3.305124 2.679373 22 O 2.437453 3.494463 3.414556 2.272462 2.814976 23 O 3.494480 2.437450 1.202141 2.272466 4.465601 21 22 23 21 H 0.000000 22 O 4.465683 0.000000 23 O 2.814937 4.485369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409964 -1.367489 0.100704 2 6 0 -1.411142 1.367009 0.099247 3 6 0 -2.333363 0.700658 -0.701741 4 6 0 -2.332820 -0.702794 -0.700958 5 1 0 -1.283500 -2.442607 -0.002780 6 1 0 -1.285525 2.442104 -0.005474 7 1 0 -2.870861 1.238063 -1.479805 8 1 0 -2.869972 -1.241503 -1.478358 9 6 0 -1.035383 0.779824 1.443788 10 1 0 -0.080915 1.184610 1.791478 11 1 0 -1.784248 1.141059 2.160840 12 6 0 -1.034396 -0.778552 1.444530 13 1 0 -1.782413 -1.140085 2.162312 14 1 0 -0.079236 -1.181787 1.792177 15 6 0 1.486135 1.138784 -0.193932 16 6 0 0.413731 0.698840 -1.113249 17 6 0 0.413999 -0.699074 -1.113049 18 6 0 1.486689 -1.138400 -0.193801 19 8 0 2.036206 0.000368 0.407652 20 1 0 0.126553 1.339397 -1.934118 21 1 0 0.126944 -1.339976 -1.933725 22 8 0 1.876466 2.242993 0.077203 23 8 0 1.877611 -2.242376 0.077422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958982 0.8575863 0.6605774 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20925 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45480 -0.44231 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39233 -0.37152 -0.36850 Alpha occ. eigenvalues -- -0.35457 -0.34490 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24215 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09948 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17418 0.18642 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27931 0.32356 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44883 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52322 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58959 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69964 0.73253 0.76276 0.76492 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84025 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88676 0.89331 0.91081 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98515 0.99968 1.00644 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07686 1.10062 1.10347 Alpha virt. eigenvalues -- 1.13320 1.16466 1.17526 1.21528 1.22878 Alpha virt. eigenvalues -- 1.24039 1.27611 1.33208 1.35506 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39706 1.43767 1.47161 1.47352 Alpha virt. eigenvalues -- 1.48135 1.50624 1.51623 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68560 1.70751 1.71616 1.73487 1.76207 Alpha virt. eigenvalues -- 1.77182 1.78512 1.80424 1.80956 1.83290 Alpha virt. eigenvalues -- 1.84636 1.85159 1.85175 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94858 1.95139 1.95988 1.98226 1.98759 Alpha virt. eigenvalues -- 2.04131 2.04614 2.06700 2.09128 2.09849 Alpha virt. eigenvalues -- 2.14599 2.15954 2.22484 2.22931 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28491 2.29263 2.30830 2.36274 Alpha virt. eigenvalues -- 2.36520 2.40350 2.42315 2.44863 2.50042 Alpha virt. eigenvalues -- 2.52768 2.55805 2.58303 2.62665 2.64353 Alpha virt. eigenvalues -- 2.65716 2.65991 2.67468 2.69509 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81561 2.82333 2.90360 2.91248 Alpha virt. eigenvalues -- 2.99702 3.02482 3.09367 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04689 4.11117 4.12090 4.20150 4.28986 Alpha virt. eigenvalues -- 4.29796 4.37612 4.39941 4.48846 4.55241 Alpha virt. eigenvalues -- 4.58705 4.73809 4.97423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979796 -0.022526 -0.039100 0.538831 0.364979 0.000205 2 C -0.022526 4.979802 0.538827 -0.039104 0.000205 0.364987 3 C -0.039100 0.538827 4.899083 0.514819 0.006560 -0.039224 4 C 0.538831 -0.039104 0.514819 4.899062 -0.039216 0.006560 5 H 0.364979 0.000205 0.006560 -0.039216 0.562644 -0.000003 6 H 0.000205 0.364987 -0.039224 0.006560 -0.000003 0.562667 7 H 0.005577 -0.048887 0.370491 -0.047984 -0.000125 -0.006820 8 H -0.048882 0.005577 -0.047983 0.370490 -0.006819 -0.000125 9 C -0.033539 0.381319 -0.031815 -0.029360 0.004807 -0.045514 10 H 0.001460 -0.031110 0.003527 0.000809 -0.000129 -0.000900 11 H 0.001984 -0.038418 -0.006108 0.001711 -0.000103 -0.000808 12 C 0.381297 -0.033531 -0.029371 -0.031816 -0.045517 0.004806 13 H -0.038398 0.001987 0.001708 -0.006100 -0.000813 -0.000103 14 H -0.031121 0.001456 0.000809 0.003525 -0.000896 -0.000129 15 C -0.000147 -0.001990 0.000630 0.000411 -0.000007 -0.000330 16 C -0.016546 0.099041 -0.010264 -0.028552 0.001322 -0.011799 17 C 0.099056 -0.016543 -0.028564 -0.010263 -0.011805 0.001323 18 C -0.001983 -0.000144 0.000412 0.000628 -0.000329 -0.000007 19 O -0.001348 -0.001341 -0.000002 -0.000002 0.000042 0.000042 20 H 0.000915 -0.010205 -0.004740 -0.000016 -0.000033 -0.000685 21 H -0.010207 0.000915 -0.000017 -0.004736 -0.000683 -0.000033 22 O 0.000014 -0.000620 0.000156 0.000003 0.000000 0.002155 23 O -0.000625 0.000013 0.000003 0.000156 0.002162 0.000000 7 8 9 10 11 12 1 C 0.005577 -0.048882 -0.033539 0.001460 0.001984 0.381297 2 C -0.048887 0.005577 0.381319 -0.031110 -0.038418 -0.033531 3 C 0.370491 -0.047983 -0.031815 0.003527 -0.006108 -0.029371 4 C -0.047984 0.370490 -0.029360 0.000809 0.001711 -0.031816 5 H -0.000125 -0.006819 0.004807 -0.000129 -0.000103 -0.045517 6 H -0.006820 -0.000125 -0.045514 -0.000900 -0.000808 0.004806 7 H 0.585942 -0.006811 0.005150 -0.000168 -0.000045 -0.000144 8 H -0.006811 0.585928 -0.000144 0.000013 -0.000004 0.005150 9 C 0.005150 -0.000144 5.081226 0.360087 0.376823 0.321504 10 H -0.000168 0.000013 0.360087 0.544456 -0.035936 -0.026273 11 H -0.000045 -0.000004 0.376823 -0.035936 0.572300 -0.032831 12 C -0.000144 0.005150 0.321504 -0.026273 -0.032831 5.081305 13 H -0.000004 -0.000045 -0.032825 0.003825 -0.012210 0.376812 14 H 0.000013 -0.000168 -0.026270 -0.008528 0.003829 0.360085 15 C -0.000021 0.000006 -0.004079 0.007965 0.000185 0.000599 16 C 0.000790 -0.000162 -0.004644 -0.008220 0.001865 -0.009484 17 C -0.000162 0.000789 -0.009487 0.000912 0.000118 -0.004645 18 C 0.000006 -0.000021 0.000601 -0.000192 -0.000058 -0.004082 19 O 0.000000 0.000000 0.001217 -0.000011 0.000040 0.001220 20 H 0.000775 -0.000002 0.000907 0.000149 -0.000035 0.000096 21 H -0.000002 0.000777 0.000096 -0.000021 0.000005 0.000908 22 O -0.000001 0.000000 -0.003713 0.004259 -0.000021 0.000024 23 O 0.000000 -0.000001 0.000025 -0.000013 -0.000001 -0.003705 13 14 15 16 17 18 1 C -0.038398 -0.031121 -0.000147 -0.016546 0.099056 -0.001983 2 C 0.001987 0.001456 -0.001990 0.099041 -0.016543 -0.000144 3 C 0.001708 0.000809 0.000630 -0.010264 -0.028564 0.000412 4 C -0.006100 0.003525 0.000411 -0.028552 -0.010263 0.000628 5 H -0.000813 -0.000896 -0.000007 0.001322 -0.011805 -0.000329 6 H -0.000103 -0.000129 -0.000330 -0.011799 0.001323 -0.000007 7 H -0.000004 0.000013 -0.000021 0.000790 -0.000162 0.000006 8 H -0.000045 -0.000168 0.000006 -0.000162 0.000789 -0.000021 9 C -0.032825 -0.026270 -0.004079 -0.004644 -0.009487 0.000601 10 H 0.003825 -0.008528 0.007965 -0.008220 0.000912 -0.000192 11 H -0.012210 0.003829 0.000185 0.001865 0.000118 -0.000058 12 C 0.376812 0.360085 0.000599 -0.009484 -0.004645 -0.004082 13 H 0.572276 -0.035938 -0.000058 0.000118 0.001865 0.000185 14 H -0.035938 0.544467 -0.000193 0.000915 -0.008227 0.007964 15 C -0.000058 -0.000193 4.324088 0.327349 -0.029130 -0.024542 16 C 0.000118 0.000915 0.327349 5.385451 0.356856 -0.029115 17 C 0.001865 -0.008227 -0.029130 0.356856 5.385451 0.327316 18 C 0.000185 0.007964 -0.024542 -0.029115 0.327316 4.324148 19 O 0.000040 0.000004 0.209148 -0.098233 -0.098216 0.209075 20 H 0.000005 -0.000021 -0.029699 0.365875 -0.031299 0.004090 21 H -0.000035 0.000148 0.004091 -0.031303 0.365870 -0.029702 22 O -0.000001 -0.000014 0.590903 -0.074052 0.003831 -0.000006 23 O -0.000022 0.004241 -0.000009 0.003832 -0.074052 0.590958 19 20 21 22 23 1 C -0.001348 0.000915 -0.010207 0.000014 -0.000625 2 C -0.001341 -0.010205 0.000915 -0.000620 0.000013 3 C -0.000002 -0.004740 -0.000017 0.000156 0.000003 4 C -0.000002 -0.000016 -0.004736 0.000003 0.000156 5 H 0.000042 -0.000033 -0.000683 0.000000 0.002162 6 H 0.000042 -0.000685 -0.000033 0.002155 0.000000 7 H 0.000000 0.000775 -0.000002 -0.000001 0.000000 8 H 0.000000 -0.000002 0.000777 0.000000 -0.000001 9 C 0.001217 0.000907 0.000096 -0.003713 0.000025 10 H -0.000011 0.000149 -0.000021 0.004259 -0.000013 11 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 12 C 0.001220 0.000096 0.000908 0.000024 -0.003705 13 H 0.000040 0.000005 -0.000035 -0.000001 -0.000022 14 H 0.000004 -0.000021 0.000148 -0.000014 0.004241 15 C 0.209148 -0.029699 0.004091 0.590903 -0.000009 16 C -0.098233 0.365875 -0.031303 -0.074052 0.003832 17 C -0.098216 -0.031299 0.365870 0.003831 -0.074052 18 C 0.209075 0.004090 -0.029702 -0.000006 0.590958 19 O 8.376134 0.002656 0.002656 -0.063853 -0.063852 20 H 0.002656 0.528260 -0.002775 0.000190 -0.000034 21 H 0.002656 -0.002775 0.528288 -0.000034 0.000190 22 O -0.063853 0.000190 -0.000034 7.998538 -0.000030 23 O -0.063852 -0.000034 0.000190 -0.000030 7.998478 Mulliken charges: 1 1 C -0.129693 2 C -0.129710 3 C -0.099836 4 C -0.099854 5 H 0.163757 6 H 0.163734 7 H 0.142428 8 H 0.142438 9 C -0.312371 10 H 0.184039 11 H 0.167720 12 C -0.312407 13 H 0.167732 14 H 0.184049 15 C 0.624830 16 C -0.221040 17 C -0.220992 18 C 0.624799 19 O -0.475415 20 H 0.175627 21 H 0.175606 22 O -0.457727 23 O -0.457714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034063 2 C 0.034024 3 C 0.042593 4 C 0.042584 9 C 0.039388 12 C 0.039375 15 C 0.624830 16 C -0.045413 17 C -0.045386 18 C 0.624799 19 O -0.475415 22 O -0.457727 23 O -0.457714 Electronic spatial extent (au): = 1898.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= -0.0013 Z= -1.6314 Tot= 5.5504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4262 YY= -81.7951 ZZ= -68.4208 XY= 0.0013 XZ= -1.7988 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2122 YY= -4.5811 ZZ= 8.7932 XY= 0.0013 XZ= -1.7988 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6104 YYY= -0.0164 ZZZ= 0.8660 XYY= -26.9250 XXY= 0.0122 XXZ= -10.7863 XZZ= 0.2124 YZZ= 0.0008 YYZ= -4.0871 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1250.0170 YYYY= -844.9405 ZZZZ= -410.8689 XXXY= 0.0305 XXXZ= 8.2202 YYYX= -0.0034 YYYZ= -0.0010 ZZZX= 4.2191 ZZZY= -0.0075 XXYY= -374.7373 XXZZ= -253.6168 YYZZ= -189.1870 XXYZ= 0.0115 YYXZ= 0.9340 ZZXY= -0.0004 N-N= 8.141573352006D+02 E-N=-3.055667550130D+03 KE= 6.071044500146D+02 1\1\GINC-CX1-15-34-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Oct-2 013\0\\# opt=(calcfc,qst3) freq b3lyp/6-31g(d) geom=connectivity\\Titl e Card Required\\0,1\C,-1.3285419451,-1.4744302217,0.1140923923\C,-1.1 956349929,1.255760303,0.0374336235\C,-2.1692300105,0.6152326913,-0.722 7865378\C,-2.2375033603,-0.7860044838,-0.6834052551\H,-1.2575971882,-2 .5568549767,0.0372503771\H,-1.0201061197,2.3201552733,-0.0997798088\H, -2.6990701107,1.158036363,-1.5023540691\H,-2.8197622221,-1.3176120463, -1.4327118548\C,-0.8155209867,0.6861954258,1.3883146261\H,0.1660725242 ,1.0520451181,1.7019660219\H,-1.5275444755,1.1029427801,2.1127434211\C ,-0.8909504218,-0.8697438212,1.4319061818\H,-1.6375586614,-1.174643689 3,2.1769286359\H,0.051702286,-1.3106714434,1.767729047\C,1.6786939844, 0.8761763343,-0.3180945036\C,0.5632808789,0.4660498949,-1.1992261029\C ,0.4949896981,-0.9296605462,-1.1605741703\C,1.5675618871,-1.3974281662 ,-0.2553272874\O,2.1871834122,-0.2719547536,0.3013453001\H,0.287366132 8,1.098273785,-2.03035416\H,0.1563509897,-1.5768683575,-1.9562564951\O ,2.1293913002,1.9663691656,-0.0867891017\O,1.9105461014,-2.5119530785, 0.0368029098\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.6793109\RMSD= 4.574e-09\RMSF=9.031e-06\Dipole=-2.1001883,0.0863683,-0.5918162\Quadru pole=-3.1931119,-3.3949709,6.5880827,-0.0395606,-1.0909329,0.3287101\P G=C01 [X(C10H10O3)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 3 hours 11 minutes 12.7 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 12:43:48 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3285419451,-1.4744302217,0.1140923923 C,0,-1.1956349929,1.255760303,0.0374336235 C,0,-2.1692300105,0.6152326913,-0.7227865378 C,0,-2.2375033603,-0.7860044838,-0.6834052551 H,0,-1.2575971882,-2.5568549767,0.0372503771 H,0,-1.0201061197,2.3201552733,-0.0997798088 H,0,-2.6990701107,1.158036363,-1.5023540691 H,0,-2.8197622221,-1.3176120463,-1.4327118548 C,0,-0.8155209867,0.6861954258,1.3883146261 H,0,0.1660725242,1.0520451181,1.7019660219 H,0,-1.5275444755,1.1029427801,2.1127434211 C,0,-0.8909504218,-0.8697438212,1.4319061818 H,0,-1.6375586614,-1.1746436893,2.1769286359 H,0,0.051702286,-1.3106714434,1.767729047 C,0,1.6786939844,0.8761763343,-0.3180945036 C,0,0.5632808789,0.4660498949,-1.1992261029 C,0,0.4949896981,-0.9296605462,-1.1605741703 C,0,1.5675618871,-1.3974281662,-0.2553272874 O,0,2.1871834122,-0.2719547536,0.3013453001 H,0,0.2873661328,1.098273785,-2.03035416 H,0,0.1563509897,-1.5768683575,-1.9562564951 O,0,2.1293913002,1.9663691656,-0.0867891017 O,0,1.9105461014,-2.5119530785,0.0368029098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5145 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.2906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.2906 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(10,20) 3.7346 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4002 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2021 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3979 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0801 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0801 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4002 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.6419 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 119.3346 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 94.7863 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.1067 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.3644 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.1623 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 119.6416 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 119.3286 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 94.7966 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 116.1119 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 98.3594 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 99.159 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.5755 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.1785 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.6476 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5729 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1797 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.6489 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.8127 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 106.44 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8477 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.4202 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6829 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2163 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 75.3234 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 112.8476 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 106.4444 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 110.8116 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2182 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6819 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.4163 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 108.0578 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 130.4406 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 121.4903 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 99.3126 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 106.9645 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 91.0014 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 107.2862 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 119.2506 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 126.3854 calculate D2E/DX2 analytically ! ! A41 A(1,17,16) 106.9617 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 99.2918 calculate D2E/DX2 analytically ! ! A43 A(1,17,21) 91.0221 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 107.2886 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 126.3845 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 119.2486 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 108.0564 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 130.4423 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 121.49 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 108.8153 calculate D2E/DX2 analytically ! ! A51 A(10,20,16) 39.8274 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.1777 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -4.6385 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 35.5908 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -158.87 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -67.7266 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 97.8126 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,9) -33.6686 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 86.119 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -159.7576 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) 171.2147 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -68.9977 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 45.1257 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 67.1434 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -173.0689 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -58.9455 calculate D2E/DX2 analytically ! ! D16 D(4,1,17,16) 58.2019 calculate D2E/DX2 analytically ! ! D17 D(4,1,17,18) 169.593 calculate D2E/DX2 analytically ! ! D18 D(4,1,17,21) -70.5331 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 179.1295 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) -69.4794 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) 50.3945 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -62.5607 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 48.8304 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) 168.7043 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 170.1765 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 4.6368 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -35.5933 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 158.8671 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 67.7251 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -97.8145 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) 159.7941 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) -86.0798 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,12) 33.7028 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) -45.0918 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 69.0344 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,12) -171.1831 calculate D2E/DX2 analytically ! ! D37 D(16,2,9,10) 58.9735 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,11) 173.0996 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,12) -67.1178 calculate D2E/DX2 analytically ! ! D40 D(3,2,16,15) -169.5393 calculate D2E/DX2 analytically ! ! D41 D(3,2,16,17) -58.1418 calculate D2E/DX2 analytically ! ! D42 D(3,2,16,20) 70.5865 calculate D2E/DX2 analytically ! ! D43 D(6,2,16,15) 69.532 calculate D2E/DX2 analytically ! ! D44 D(6,2,16,17) -179.0705 calculate D2E/DX2 analytically ! ! D45 D(6,2,16,20) -50.3422 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) -48.781 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,17) 62.6164 calculate D2E/DX2 analytically ! ! D48 D(9,2,16,20) -168.6553 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.0061 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -165.6239 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 165.612 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) -0.0057 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,20) -28.0685 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,20) -142.835 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,20) 98.6693 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,1) -0.0237 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -118.2003 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 125.5971 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -125.6468 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.1766 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0261 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 118.1463 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0303 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.2329 calculate D2E/DX2 analytically ! ! D65 D(9,10,20,16) -95.5214 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) 106.8888 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) -4.2541 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) -156.6728 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,2) -71.8774 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,17) 176.9797 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,20) 24.561 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) 6.9997 calculate D2E/DX2 analytically ! ! D73 D(22,15,19,18) -174.1015 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,1) -0.0327 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) -105.7995 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,21) 104.3207 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,1) 105.7577 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) -0.0091 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,21) -149.8889 calculate D2E/DX2 analytically ! ! D80 D(20,16,17,1) -104.3612 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) 149.8719 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,21) -0.0078 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,10) -69.899 calculate D2E/DX2 analytically ! ! D84 D(17,16,20,10) 143.41 calculate D2E/DX2 analytically ! ! D85 D(1,17,18,19) -106.8629 calculate D2E/DX2 analytically ! ! D86 D(1,17,18,23) 71.9011 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) 4.2693 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,23) -176.9667 calculate D2E/DX2 analytically ! ! D89 D(21,17,18,19) 156.6871 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,23) -24.5488 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) -7.0053 calculate D2E/DX2 analytically ! ! D92 D(23,18,19,15) 174.0978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328542 -1.474430 0.114092 2 6 0 -1.195635 1.255760 0.037434 3 6 0 -2.169230 0.615233 -0.722787 4 6 0 -2.237503 -0.786004 -0.683405 5 1 0 -1.257597 -2.556855 0.037250 6 1 0 -1.020106 2.320155 -0.099780 7 1 0 -2.699070 1.158036 -1.502354 8 1 0 -2.819762 -1.317612 -1.432712 9 6 0 -0.815521 0.686195 1.388315 10 1 0 0.166073 1.052045 1.701966 11 1 0 -1.527544 1.102943 2.112743 12 6 0 -0.890950 -0.869744 1.431906 13 1 0 -1.637559 -1.174644 2.176929 14 1 0 0.051702 -1.310671 1.767729 15 6 0 1.678694 0.876176 -0.318095 16 6 0 0.563281 0.466050 -1.199226 17 6 0 0.494990 -0.929661 -1.160574 18 6 0 1.567562 -1.397428 -0.255327 19 8 0 2.187183 -0.271955 0.301345 20 1 0 0.287366 1.098274 -2.030354 21 1 0 0.156351 -1.576868 -1.956256 22 8 0 2.129391 1.966369 -0.086789 23 8 0 1.910546 -2.511953 0.036803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734498 0.000000 3 C 2.402876 1.391437 0.000000 4 C 1.391454 2.402894 1.403452 0.000000 5 H 1.087465 3.813119 3.386867 2.148365 0.000000 6 H 3.813103 1.087462 2.148345 3.386872 4.884712 7 H 3.379516 2.154255 1.087700 2.159402 4.271843 8 H 2.154283 3.379551 2.159415 1.087700 2.477271 9 C 2.560300 1.514520 2.508847 2.912289 3.540930 10 H 3.337408 2.160189 3.394682 3.852999 4.221643 11 H 3.267577 2.107232 2.947855 3.448276 4.216001 12 C 1.514518 2.560304 2.912362 2.508936 2.219423 13 H 2.107287 3.267966 3.448866 2.948302 2.575481 14 H 2.160186 3.337116 3.852832 3.394672 2.502358 15 C 3.841302 2.921002 3.877936 4.270000 4.531421 16 C 3.011522 2.290580 2.777745 3.110965 3.739308 17 C 2.290593 3.011561 3.110694 2.777561 2.674716 18 C 2.920585 3.841923 4.270004 3.877578 3.067800 19 O 3.720395 3.721159 4.562268 4.561999 4.142104 20 H 3.718685 2.549479 2.824522 3.426331 4.474580 21 H 2.549852 3.718394 3.425651 2.824209 2.633191 22 O 4.882290 3.402381 4.550627 5.196276 5.652135 23 O 3.402076 4.883034 5.196233 4.550155 3.168462 6 7 8 9 10 6 H 0.000000 7 H 2.477227 0.000000 8 H 4.271864 2.479567 0.000000 9 C 2.219483 3.482292 3.998802 0.000000 10 H 2.502281 4.299761 4.935250 1.093503 0.000000 11 H 2.575725 3.800584 4.483209 1.097931 1.743464 12 C 3.540932 3.998884 3.482375 1.558376 2.209865 13 H 4.216428 4.483896 3.800993 2.181830 2.904620 14 H 4.221287 4.935049 4.299788 2.209866 2.366397 15 C 3.068592 4.543868 5.127493 3.028041 2.529743 16 C 2.674622 3.348681 3.831572 2.940225 2.986316 17 C 3.739265 3.831098 3.348454 3.290177 3.497067 18 C 4.532179 5.127341 4.543261 3.566809 3.434398 19 O 4.143265 5.401266 5.400913 3.334035 2.792777 20 H 2.632412 3.033341 3.980946 3.615725 3.734577 21 H 4.474075 3.979844 3.032913 4.153571 4.504872 22 O 3.169332 5.096201 6.090169 3.533735 2.808960 23 O 5.653021 6.089859 5.095267 4.414315 4.303259 11 12 13 14 15 11 H 0.000000 12 C 2.181807 0.000000 13 H 2.281145 1.097928 0.000000 14 H 2.904925 1.093521 1.743431 0.000000 15 C 4.029933 3.565643 4.629097 3.432210 0.000000 16 C 3.968164 3.289679 4.351321 3.495894 1.479440 17 C 4.351635 2.940302 3.968212 2.986073 2.317752 18 C 4.630259 3.028117 4.029677 2.529449 2.277184 19 O 4.355538 3.333231 4.354459 2.790966 1.400169 20 H 4.523182 4.153164 5.154873 4.503775 2.217420 21 H 5.154964 3.616146 4.523618 3.734954 3.319417 22 O 4.353921 4.412758 5.401879 4.300584 1.202144 23 O 5.403468 3.534338 4.354031 2.809712 3.414547 16 17 18 19 20 16 C 0.000000 17 C 1.397915 0.000000 18 C 2.317774 1.479422 0.000000 19 O 2.330971 2.330945 1.400181 0.000000 20 H 1.080097 2.216335 3.319360 3.305095 0.000000 21 H 2.216349 1.080122 2.217403 3.305124 2.679373 22 O 2.437453 3.494463 3.414556 2.272462 2.814976 23 O 3.494480 2.437450 1.202141 2.272466 4.465601 21 22 23 21 H 0.000000 22 O 4.465683 0.000000 23 O 2.814937 4.485369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409964 -1.367489 0.100704 2 6 0 -1.411142 1.367009 0.099247 3 6 0 -2.333363 0.700658 -0.701741 4 6 0 -2.332820 -0.702794 -0.700958 5 1 0 -1.283500 -2.442607 -0.002780 6 1 0 -1.285525 2.442104 -0.005474 7 1 0 -2.870861 1.238063 -1.479805 8 1 0 -2.869972 -1.241503 -1.478358 9 6 0 -1.035383 0.779824 1.443788 10 1 0 -0.080915 1.184610 1.791478 11 1 0 -1.784248 1.141059 2.160840 12 6 0 -1.034396 -0.778552 1.444530 13 1 0 -1.782413 -1.140085 2.162312 14 1 0 -0.079236 -1.181787 1.792177 15 6 0 1.486135 1.138784 -0.193932 16 6 0 0.413731 0.698840 -1.113249 17 6 0 0.413999 -0.699074 -1.113049 18 6 0 1.486689 -1.138400 -0.193801 19 8 0 2.036206 0.000368 0.407652 20 1 0 0.126553 1.339397 -1.934118 21 1 0 0.126944 -1.339976 -1.933725 22 8 0 1.876466 2.242993 0.077203 23 8 0 1.877611 -2.242376 0.077422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958982 0.8575863 0.6605774 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1573352006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310943 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.07D-12 4.01D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.24D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20925 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45480 -0.44231 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39233 -0.37152 -0.36850 Alpha occ. eigenvalues -- -0.35457 -0.34490 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24215 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09948 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17418 0.18642 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27931 0.32356 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44883 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52322 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58959 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69964 0.73253 0.76276 0.76492 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84025 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88676 0.89331 0.91081 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98515 0.99968 1.00644 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07686 1.10062 1.10347 Alpha virt. eigenvalues -- 1.13320 1.16466 1.17526 1.21528 1.22878 Alpha virt. eigenvalues -- 1.24039 1.27611 1.33208 1.35506 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39706 1.43767 1.47161 1.47352 Alpha virt. eigenvalues -- 1.48135 1.50624 1.51623 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68560 1.70751 1.71616 1.73487 1.76207 Alpha virt. eigenvalues -- 1.77182 1.78512 1.80424 1.80956 1.83290 Alpha virt. eigenvalues -- 1.84636 1.85159 1.85175 1.87087 1.89813 Alpha virt. eigenvalues -- 1.94858 1.95139 1.95988 1.98226 1.98759 Alpha virt. eigenvalues -- 2.04131 2.04614 2.06700 2.09128 2.09849 Alpha virt. eigenvalues -- 2.14599 2.15954 2.22484 2.22931 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28491 2.29263 2.30830 2.36274 Alpha virt. eigenvalues -- 2.36520 2.40350 2.42315 2.44863 2.50042 Alpha virt. eigenvalues -- 2.52768 2.55805 2.58303 2.62665 2.64353 Alpha virt. eigenvalues -- 2.65716 2.65991 2.67468 2.69509 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81561 2.82333 2.90360 2.91248 Alpha virt. eigenvalues -- 2.99702 3.02482 3.09367 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04689 4.11117 4.12090 4.20150 4.28986 Alpha virt. eigenvalues -- 4.29796 4.37612 4.39941 4.48846 4.55241 Alpha virt. eigenvalues -- 4.58705 4.73809 4.97423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979796 -0.022526 -0.039100 0.538831 0.364979 0.000205 2 C -0.022526 4.979801 0.538827 -0.039104 0.000205 0.364987 3 C -0.039100 0.538827 4.899083 0.514818 0.006560 -0.039224 4 C 0.538831 -0.039104 0.514818 4.899063 -0.039216 0.006560 5 H 0.364979 0.000205 0.006560 -0.039216 0.562644 -0.000003 6 H 0.000205 0.364987 -0.039224 0.006560 -0.000003 0.562667 7 H 0.005577 -0.048887 0.370491 -0.047984 -0.000125 -0.006820 8 H -0.048882 0.005577 -0.047983 0.370490 -0.006819 -0.000125 9 C -0.033539 0.381319 -0.031815 -0.029360 0.004807 -0.045514 10 H 0.001460 -0.031110 0.003527 0.000809 -0.000129 -0.000900 11 H 0.001984 -0.038418 -0.006108 0.001711 -0.000103 -0.000808 12 C 0.381297 -0.033531 -0.029371 -0.031816 -0.045517 0.004806 13 H -0.038398 0.001987 0.001708 -0.006100 -0.000813 -0.000103 14 H -0.031121 0.001456 0.000809 0.003525 -0.000896 -0.000129 15 C -0.000147 -0.001990 0.000630 0.000411 -0.000007 -0.000330 16 C -0.016546 0.099041 -0.010264 -0.028552 0.001322 -0.011799 17 C 0.099056 -0.016543 -0.028564 -0.010263 -0.011805 0.001323 18 C -0.001983 -0.000144 0.000412 0.000628 -0.000329 -0.000007 19 O -0.001348 -0.001341 -0.000002 -0.000002 0.000042 0.000042 20 H 0.000915 -0.010205 -0.004740 -0.000016 -0.000033 -0.000685 21 H -0.010207 0.000915 -0.000017 -0.004736 -0.000683 -0.000033 22 O 0.000014 -0.000620 0.000156 0.000003 0.000000 0.002155 23 O -0.000625 0.000013 0.000003 0.000156 0.002162 0.000000 7 8 9 10 11 12 1 C 0.005577 -0.048882 -0.033539 0.001460 0.001984 0.381297 2 C -0.048887 0.005577 0.381319 -0.031110 -0.038418 -0.033531 3 C 0.370491 -0.047983 -0.031815 0.003527 -0.006108 -0.029371 4 C -0.047984 0.370490 -0.029360 0.000809 0.001711 -0.031816 5 H -0.000125 -0.006819 0.004807 -0.000129 -0.000103 -0.045517 6 H -0.006820 -0.000125 -0.045514 -0.000900 -0.000808 0.004806 7 H 0.585942 -0.006811 0.005150 -0.000168 -0.000045 -0.000144 8 H -0.006811 0.585928 -0.000144 0.000013 -0.000004 0.005150 9 C 0.005150 -0.000144 5.081226 0.360087 0.376823 0.321504 10 H -0.000168 0.000013 0.360087 0.544456 -0.035936 -0.026273 11 H -0.000045 -0.000004 0.376823 -0.035936 0.572300 -0.032831 12 C -0.000144 0.005150 0.321504 -0.026273 -0.032831 5.081305 13 H -0.000004 -0.000045 -0.032825 0.003825 -0.012210 0.376812 14 H 0.000013 -0.000168 -0.026270 -0.008528 0.003829 0.360085 15 C -0.000021 0.000006 -0.004079 0.007965 0.000185 0.000599 16 C 0.000790 -0.000162 -0.004644 -0.008220 0.001865 -0.009484 17 C -0.000162 0.000789 -0.009487 0.000912 0.000118 -0.004645 18 C 0.000006 -0.000021 0.000601 -0.000192 -0.000058 -0.004082 19 O 0.000000 0.000000 0.001217 -0.000011 0.000040 0.001220 20 H 0.000775 -0.000002 0.000907 0.000149 -0.000035 0.000096 21 H -0.000002 0.000777 0.000096 -0.000021 0.000005 0.000908 22 O -0.000001 0.000000 -0.003713 0.004259 -0.000021 0.000024 23 O 0.000000 -0.000001 0.000025 -0.000013 -0.000001 -0.003705 13 14 15 16 17 18 1 C -0.038398 -0.031121 -0.000147 -0.016546 0.099056 -0.001983 2 C 0.001987 0.001456 -0.001990 0.099041 -0.016543 -0.000144 3 C 0.001708 0.000809 0.000630 -0.010264 -0.028564 0.000412 4 C -0.006100 0.003525 0.000411 -0.028552 -0.010263 0.000628 5 H -0.000813 -0.000896 -0.000007 0.001322 -0.011805 -0.000329 6 H -0.000103 -0.000129 -0.000330 -0.011799 0.001323 -0.000007 7 H -0.000004 0.000013 -0.000021 0.000790 -0.000162 0.000006 8 H -0.000045 -0.000168 0.000006 -0.000162 0.000789 -0.000021 9 C -0.032825 -0.026270 -0.004079 -0.004644 -0.009487 0.000601 10 H 0.003825 -0.008528 0.007965 -0.008220 0.000912 -0.000192 11 H -0.012210 0.003829 0.000185 0.001865 0.000118 -0.000058 12 C 0.376812 0.360085 0.000599 -0.009484 -0.004645 -0.004082 13 H 0.572276 -0.035938 -0.000058 0.000118 0.001865 0.000185 14 H -0.035938 0.544467 -0.000193 0.000915 -0.008227 0.007964 15 C -0.000058 -0.000193 4.324088 0.327349 -0.029130 -0.024542 16 C 0.000118 0.000915 0.327349 5.385449 0.356856 -0.029115 17 C 0.001865 -0.008227 -0.029130 0.356856 5.385451 0.327317 18 C 0.000185 0.007964 -0.024542 -0.029115 0.327317 4.324148 19 O 0.000040 0.000004 0.209148 -0.098233 -0.098216 0.209075 20 H 0.000005 -0.000021 -0.029699 0.365875 -0.031299 0.004090 21 H -0.000035 0.000148 0.004091 -0.031303 0.365870 -0.029702 22 O -0.000001 -0.000014 0.590903 -0.074052 0.003831 -0.000006 23 O -0.000022 0.004241 -0.000009 0.003832 -0.074052 0.590958 19 20 21 22 23 1 C -0.001348 0.000915 -0.010207 0.000014 -0.000625 2 C -0.001341 -0.010205 0.000915 -0.000620 0.000013 3 C -0.000002 -0.004740 -0.000017 0.000156 0.000003 4 C -0.000002 -0.000016 -0.004736 0.000003 0.000156 5 H 0.000042 -0.000033 -0.000683 0.000000 0.002162 6 H 0.000042 -0.000685 -0.000033 0.002155 0.000000 7 H 0.000000 0.000775 -0.000002 -0.000001 0.000000 8 H 0.000000 -0.000002 0.000777 0.000000 -0.000001 9 C 0.001217 0.000907 0.000096 -0.003713 0.000025 10 H -0.000011 0.000149 -0.000021 0.004259 -0.000013 11 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 12 C 0.001220 0.000096 0.000908 0.000024 -0.003705 13 H 0.000040 0.000005 -0.000035 -0.000001 -0.000022 14 H 0.000004 -0.000021 0.000148 -0.000014 0.004241 15 C 0.209148 -0.029699 0.004091 0.590903 -0.000009 16 C -0.098233 0.365875 -0.031303 -0.074052 0.003832 17 C -0.098216 -0.031299 0.365870 0.003831 -0.074052 18 C 0.209075 0.004090 -0.029702 -0.000006 0.590958 19 O 8.376134 0.002656 0.002656 -0.063853 -0.063852 20 H 0.002656 0.528261 -0.002775 0.000190 -0.000034 21 H 0.002656 -0.002775 0.528288 -0.000034 0.000190 22 O -0.063853 0.000190 -0.000034 7.998538 -0.000030 23 O -0.063852 -0.000034 0.000190 -0.000030 7.998479 Mulliken charges: 1 1 C -0.129693 2 C -0.129709 3 C -0.099836 4 C -0.099855 5 H 0.163757 6 H 0.163734 7 H 0.142428 8 H 0.142438 9 C -0.312372 10 H 0.184039 11 H 0.167720 12 C -0.312406 13 H 0.167732 14 H 0.184049 15 C 0.624830 16 C -0.221039 17 C -0.220992 18 C 0.624799 19 O -0.475415 20 H 0.175627 21 H 0.175606 22 O -0.457727 23 O -0.457715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034063 2 C 0.034025 3 C 0.042592 4 C 0.042583 9 C 0.039388 12 C 0.039375 15 C 0.624830 16 C -0.045412 17 C -0.045386 18 C 0.624799 19 O -0.475415 22 O -0.457727 23 O -0.457715 APT charges: 1 1 C 0.073200 2 C 0.073263 3 C -0.068608 4 C -0.068508 5 H 0.003945 6 H 0.003928 7 H 0.031954 8 H 0.031965 9 C 0.047701 10 H 0.012512 11 H -0.011322 12 C 0.047644 13 H -0.011288 14 H 0.012527 15 C 1.096874 16 C -0.129803 17 C -0.129755 18 C 1.096928 19 O -0.751422 20 H 0.019743 21 H 0.019715 22 O -0.700589 23 O -0.700604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077145 2 C 0.077192 3 C -0.036653 4 C -0.036543 9 C 0.048891 12 C 0.048883 15 C 1.096874 16 C -0.110061 17 C -0.110040 18 C 1.096928 19 O -0.751422 22 O -0.700589 23 O -0.700604 Electronic spatial extent (au): = 1898.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= -0.0012 Z= -1.6314 Tot= 5.5504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4263 YY= -81.7952 ZZ= -68.4208 XY= 0.0013 XZ= -1.7988 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2122 YY= -4.5811 ZZ= 8.7933 XY= 0.0013 XZ= -1.7988 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6104 YYY= -0.0164 ZZZ= 0.8660 XYY= -26.9250 XXY= 0.0123 XXZ= -10.7863 XZZ= 0.2124 YZZ= 0.0008 YYZ= -4.0871 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1250.0172 YYYY= -844.9406 ZZZZ= -410.8689 XXXY= 0.0305 XXXZ= 8.2201 YYYX= -0.0034 YYYZ= -0.0010 ZZZX= 4.2191 ZZZY= -0.0075 XXYY= -374.7374 XXZZ= -253.6168 YYZZ= -189.1870 XXYZ= 0.0115 YYXZ= 0.9340 ZZXY= -0.0004 N-N= 8.141573352006D+02 E-N=-3.055667546939D+03 KE= 6.071044517700D+02 Exact polarizability: 125.200 -0.001 122.750 4.414 -0.004 86.864 Approx polarizability: 224.852 -0.005 242.574 7.539 -0.022 134.565 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.5464 -13.8871 -11.6663 -0.0010 -0.0007 -0.0006 Low frequencies --- 3.2989 53.2815 109.0586 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1557841 16.5110783 7.6590094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.5464 53.1665 109.0541 Red. masses -- 7.7833 4.6176 5.9079 Frc consts -- 0.9226 0.0077 0.0414 IR Inten -- 5.5139 0.4095 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.18 0.10 0.04 0.11 0.26 0.02 -0.11 2 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 -0.26 0.02 0.11 3 6 -0.02 -0.06 -0.02 -0.04 -0.09 -0.07 -0.12 -0.09 0.05 4 6 -0.02 0.06 -0.03 0.04 -0.09 0.07 0.12 -0.09 -0.05 5 1 0.19 0.07 -0.10 0.17 0.04 0.21 0.39 0.03 -0.14 6 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 -0.39 0.03 0.14 7 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 -0.21 -0.12 0.09 8 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 0.21 -0.12 -0.09 9 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 -0.07 -0.01 0.04 10 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 -0.07 0.06 -0.04 11 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 -0.02 -0.12 0.15 12 6 0.01 0.00 -0.02 0.10 0.19 0.05 0.07 -0.01 -0.04 13 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 0.02 -0.12 -0.15 14 1 -0.03 0.01 0.11 0.16 0.34 0.04 0.07 0.06 0.04 15 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 0.08 0.03 -0.04 16 6 -0.29 0.08 0.24 0.02 0.02 0.03 0.05 0.09 0.00 17 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 -0.05 0.09 0.00 18 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 -0.08 0.03 0.04 19 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 20 1 0.12 -0.07 -0.04 0.06 0.06 0.04 -0.02 0.12 0.05 21 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 0.02 0.12 -0.05 22 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 0.24 -0.01 -0.10 23 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 -0.24 -0.01 0.10 4 5 6 A A A Frequencies -- 135.6914 161.5854 181.5982 Red. masses -- 8.0293 6.4368 13.9094 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7001 0.2086 1.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 2 6 0.15 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 3 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 4 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 5 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 6 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 7 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 8 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 9 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 10 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 11 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 12 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 13 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 14 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 15 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 16 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 17 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 18 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 19 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 20 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 21 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 22 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 23 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.4031 237.9381 364.2175 Red. masses -- 1.8672 3.7385 3.1226 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1618 2.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.07 0.00 0.09 0.11 0.02 -0.04 2 6 -0.02 -0.02 -0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 3 6 -0.04 -0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 4 6 0.04 -0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 5 1 0.07 -0.01 0.03 0.11 0.00 0.11 0.17 0.03 -0.08 6 1 -0.07 -0.01 -0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 7 1 -0.09 -0.06 0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 8 1 0.09 -0.06 -0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 9 6 0.16 0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 10 1 0.32 -0.14 -0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 11 1 0.41 0.22 0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 12 6 -0.16 0.02 0.05 -0.12 0.00 0.15 -0.14 0.00 0.04 13 1 -0.41 0.22 -0.10 -0.22 -0.01 0.04 -0.32 0.00 -0.15 14 1 -0.31 -0.14 0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 15 6 0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 6 0.02 0.02 -0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 17 6 -0.02 0.02 0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 18 6 -0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 20 1 0.02 0.02 -0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 21 1 -0.02 0.02 0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 22 8 0.00 0.01 0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 23 8 0.00 0.01 -0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8768 414.3130 527.9849 Red. masses -- 9.8420 5.9025 3.6653 Frc consts -- 0.9600 0.5970 0.6020 IR Inten -- 7.9819 0.1980 0.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.14 2 6 0.06 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.14 3 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 -0.13 -0.03 4 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.03 5 1 0.12 0.01 -0.10 0.07 0.03 0.01 0.03 -0.03 0.07 6 1 0.12 -0.01 -0.10 -0.07 0.03 -0.01 -0.03 -0.03 -0.07 7 1 -0.18 -0.01 0.15 -0.15 0.04 0.18 0.48 -0.07 -0.18 8 1 -0.18 0.01 0.15 0.14 0.04 -0.18 -0.48 -0.07 0.18 9 6 -0.04 0.00 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 10 1 -0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 0.06 11 1 -0.12 -0.01 -0.11 0.08 0.12 0.08 0.12 0.08 0.26 12 6 -0.04 0.00 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 13 1 -0.12 0.01 -0.11 -0.08 0.12 -0.08 -0.12 0.08 -0.26 14 1 -0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 -0.06 15 6 0.07 0.02 0.10 -0.13 -0.07 0.11 0.01 0.01 0.02 16 6 0.18 -0.03 0.09 -0.26 0.02 0.26 0.02 -0.01 0.01 17 6 0.18 0.03 0.09 0.26 0.02 -0.26 -0.02 -0.01 -0.01 18 6 0.07 -0.02 0.10 0.13 -0.07 -0.11 -0.01 0.01 -0.02 19 8 0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 20 1 0.24 0.01 0.10 -0.22 0.15 0.34 -0.03 0.02 0.06 21 1 0.24 -0.01 0.11 0.23 0.15 -0.34 0.03 0.02 -0.06 22 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 23 8 -0.26 -0.23 -0.26 0.03 -0.05 0.13 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.1702 592.3708 601.3748 Red. masses -- 3.5221 6.2088 4.8688 Frc consts -- 0.6489 1.2836 1.0374 IR Inten -- 0.1518 0.1998 10.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 -0.02 -0.01 0.33 0.02 -0.05 -0.02 0.01 2 6 0.13 -0.05 0.02 -0.01 -0.33 0.02 0.05 -0.02 -0.01 3 6 -0.06 -0.08 0.21 -0.15 -0.03 -0.18 -0.02 -0.04 0.07 4 6 0.06 -0.08 -0.21 -0.15 0.03 -0.18 0.02 -0.04 -0.07 5 1 0.00 -0.05 0.07 -0.04 0.32 0.09 0.04 -0.01 0.00 6 1 0.00 -0.05 -0.07 -0.04 -0.32 0.09 -0.04 -0.01 0.00 7 1 -0.21 0.04 0.39 -0.04 0.22 -0.08 -0.10 0.00 0.16 8 1 0.21 0.04 -0.39 -0.04 -0.22 -0.08 0.10 0.00 -0.16 9 6 0.01 0.11 0.08 0.06 -0.06 0.20 0.01 0.02 0.01 10 1 -0.06 0.12 0.27 0.10 0.04 -0.03 -0.03 0.03 0.10 11 1 -0.17 0.06 -0.09 0.14 0.12 0.20 -0.07 0.01 -0.06 12 6 -0.01 0.11 -0.08 0.06 0.06 0.20 -0.01 0.02 -0.01 13 1 0.18 0.07 0.09 0.14 -0.12 0.20 0.07 0.01 0.06 14 1 0.06 0.12 -0.27 0.10 -0.04 -0.03 0.03 0.03 -0.10 15 6 0.03 0.04 -0.06 0.06 0.07 -0.05 0.15 -0.11 0.10 16 6 0.00 -0.06 -0.06 0.05 0.02 -0.04 0.21 0.12 0.04 17 6 0.00 -0.06 0.06 0.05 -0.02 -0.04 -0.21 0.12 -0.04 18 6 -0.03 0.04 0.06 0.06 -0.07 -0.05 -0.15 -0.11 -0.10 19 8 0.00 0.05 0.00 -0.04 0.00 0.02 0.00 -0.13 0.00 20 1 -0.04 -0.16 -0.13 0.07 -0.02 -0.09 0.40 0.33 0.13 21 1 0.04 -0.16 0.13 0.07 0.02 -0.09 -0.40 0.33 -0.13 22 8 0.04 0.00 0.06 0.00 0.09 0.02 -0.14 0.06 -0.12 23 8 -0.04 0.00 -0.06 0.00 -0.09 0.02 0.14 0.06 0.12 16 17 18 A A A Frequencies -- 627.5850 708.6690 732.6041 Red. masses -- 9.6950 7.9191 5.8794 Frc consts -- 2.2498 2.3432 1.8592 IR Inten -- 3.0317 26.6650 5.3718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 2 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 0.06 0.00 0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 4 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 5 1 -0.13 -0.14 0.05 0.15 0.04 -0.08 0.22 0.08 -0.15 6 1 -0.13 0.14 0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 7 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 8 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 9 6 -0.02 0.02 -0.07 0.01 0.00 0.01 0.03 0.01 0.02 10 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 -0.01 0.06 0.06 11 1 0.00 -0.03 -0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 12 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 13 1 -0.01 0.03 -0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 14 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 15 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 -0.29 0.07 0.28 16 6 0.00 0.05 0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 17 6 0.00 -0.05 0.06 0.13 0.35 0.15 0.06 0.02 -0.07 18 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 19 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 20 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 21 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 22 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 23 8 0.10 -0.36 0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 19 20 21 A A A Frequencies -- 744.2836 764.9937 827.1318 Red. masses -- 1.1992 7.0335 1.3146 Frc consts -- 0.3914 2.4252 0.5299 IR Inten -- 54.3514 5.7083 9.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 2 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 3 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 4 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 5 1 0.38 0.09 -0.23 -0.14 -0.05 0.05 0.02 -0.06 -0.08 6 1 0.38 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 7 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 8 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 9 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 10 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.21 11 1 0.04 0.01 0.03 0.05 0.00 0.12 0.24 0.28 0.25 12 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 13 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.27 0.25 14 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.21 15 6 0.03 0.00 -0.03 0.36 -0.04 -0.26 0.01 0.00 -0.01 16 6 -0.01 -0.01 0.02 -0.12 -0.03 0.18 -0.02 0.02 -0.01 17 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 18 6 0.03 0.00 -0.02 -0.36 -0.04 0.26 0.01 0.00 -0.01 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.32 -0.08 -0.22 21 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.32 0.08 -0.22 22 8 0.00 0.00 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.2052 838.6294 873.7080 Red. masses -- 2.4890 1.6059 1.4847 Frc consts -- 1.0303 0.6654 0.6678 IR Inten -- 0.5392 0.6118 8.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.06 -0.02 0.08 0.01 0.01 -0.02 -0.04 2 6 -0.03 0.10 -0.06 0.02 0.08 -0.01 0.01 0.02 -0.04 3 6 -0.04 0.00 -0.05 0.10 -0.04 -0.01 0.02 0.01 -0.04 4 6 -0.06 -0.01 -0.05 -0.09 -0.04 0.02 0.02 -0.01 -0.04 5 1 0.02 -0.07 -0.28 0.50 0.17 -0.26 0.17 0.01 -0.16 6 1 -0.04 0.09 -0.25 -0.50 0.17 0.27 0.17 -0.01 -0.15 7 1 -0.03 -0.04 -0.10 -0.16 0.01 0.20 -0.28 0.04 0.19 8 1 -0.02 0.04 -0.12 0.16 0.01 -0.19 -0.28 -0.04 0.19 9 6 0.10 0.16 0.12 0.03 -0.03 -0.05 -0.02 0.03 0.05 10 1 -0.08 0.42 0.32 -0.02 -0.04 0.09 0.08 -0.10 -0.08 11 1 -0.19 -0.13 -0.04 -0.06 -0.03 -0.14 0.11 0.18 0.12 12 6 0.10 -0.16 0.12 -0.03 -0.02 0.04 -0.02 -0.03 0.05 13 1 -0.18 0.12 -0.03 0.08 -0.04 0.15 0.11 -0.18 0.12 14 1 -0.08 -0.43 0.31 0.02 -0.01 -0.11 0.08 0.10 -0.08 15 6 0.02 0.00 -0.02 0.04 -0.02 0.00 -0.03 -0.01 0.02 16 6 -0.01 0.00 0.01 -0.04 -0.03 0.03 0.07 -0.02 0.04 17 6 -0.01 0.00 0.00 0.04 -0.03 -0.03 0.07 0.02 0.04 18 6 0.02 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.01 0.02 19 8 0.00 0.00 0.01 0.00 0.04 0.00 -0.05 0.00 -0.06 20 1 0.05 -0.04 -0.05 0.10 -0.08 -0.07 -0.35 0.10 0.30 21 1 0.04 0.03 -0.04 -0.10 -0.09 0.07 -0.35 -0.10 0.30 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 25 26 27 A A A Frequencies -- 893.1305 897.7649 910.4983 Red. masses -- 3.7189 3.8573 2.7020 Frc consts -- 1.7478 1.8317 1.3198 IR Inten -- 2.8161 102.0468 17.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 2 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 3 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 4 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 5 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 6 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 7 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 8 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 9 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 10 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 11 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 12 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 13 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 14 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 15 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 16 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 17 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 18 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 19 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 21 1 0.54 0.22 -0.10 -0.46 -0.01 0.19 0.16 0.18 -0.23 22 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0087 981.1328 985.6596 Red. masses -- 1.4997 1.7818 1.3184 Frc consts -- 0.8093 1.0106 0.7547 IR Inten -- 2.9252 8.9328 1.2097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 2 6 0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 0.06 3 6 0.01 -0.03 -0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 4 6 -0.01 -0.03 0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 5 1 -0.05 0.06 0.15 0.02 0.09 0.05 0.52 0.06 -0.10 6 1 0.05 0.06 -0.15 -0.02 0.09 -0.05 0.52 -0.06 -0.10 7 1 -0.12 -0.11 0.03 0.54 -0.12 -0.34 -0.23 0.11 0.16 8 1 0.12 -0.11 -0.03 -0.54 -0.12 0.34 -0.23 -0.11 0.16 9 6 0.04 -0.02 0.02 0.01 -0.03 -0.07 0.01 -0.05 -0.01 10 1 0.01 -0.11 0.18 -0.03 -0.04 0.05 -0.02 0.00 0.02 11 1 -0.04 -0.10 -0.03 -0.04 -0.07 -0.11 -0.01 -0.18 0.03 12 6 -0.04 -0.02 -0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 13 1 0.04 -0.10 0.03 0.04 -0.06 0.12 -0.01 0.18 0.03 14 1 -0.01 -0.11 -0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 15 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 16 6 0.08 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 17 6 -0.08 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 18 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 20 1 -0.42 0.22 0.38 0.05 -0.04 -0.04 0.12 -0.17 -0.17 21 1 0.42 0.22 -0.38 -0.05 -0.04 0.04 0.12 0.17 -0.17 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5697 1026.6335 1054.1503 Red. masses -- 1.6779 2.5307 1.8295 Frc consts -- 1.0358 1.5716 1.1978 IR Inten -- 3.3591 5.1260 5.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.04 -0.06 0.12 0.03 0.08 -0.02 -0.06 2 6 -0.04 0.08 0.04 -0.06 -0.12 0.03 -0.08 -0.02 0.06 3 6 0.08 -0.06 0.04 0.11 -0.09 0.05 -0.02 0.01 -0.05 4 6 -0.08 -0.06 -0.04 0.11 0.09 0.05 0.02 0.01 0.05 5 1 -0.47 -0.01 0.29 -0.03 0.17 -0.33 -0.21 -0.07 0.11 6 1 0.47 -0.01 -0.29 -0.03 -0.17 -0.33 0.21 -0.07 -0.11 7 1 -0.19 0.03 0.29 -0.08 -0.04 0.24 -0.05 0.00 -0.03 8 1 0.19 0.03 -0.29 -0.08 0.04 0.24 0.05 0.00 0.03 9 6 -0.05 -0.03 -0.07 -0.03 0.14 -0.06 0.15 0.01 -0.01 10 1 -0.03 -0.02 -0.14 -0.04 0.31 -0.25 -0.04 0.12 0.39 11 1 0.04 -0.03 0.03 0.00 0.14 -0.02 -0.22 -0.06 -0.36 12 6 0.05 -0.03 0.07 -0.03 -0.14 -0.06 -0.15 0.01 0.01 13 1 -0.04 -0.03 -0.03 0.00 -0.14 -0.02 0.22 -0.06 0.36 14 1 0.03 -0.02 0.14 -0.04 -0.31 -0.25 0.04 0.12 -0.39 15 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 16 6 -0.03 0.01 0.00 -0.02 -0.02 0.01 -0.02 0.00 0.03 17 6 0.03 0.01 0.00 -0.02 0.02 0.01 0.02 0.00 -0.03 18 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.08 -0.06 -0.10 0.05 -0.17 -0.14 0.20 -0.03 -0.07 21 1 -0.08 -0.06 0.10 0.05 0.17 -0.14 -0.20 -0.03 0.07 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8203 1074.9168 1114.3665 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0230 17.8989 0.9171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.00 0.01 0.05 -0.01 0.06 2 6 -0.01 0.00 0.03 0.01 0.00 -0.01 0.05 0.01 0.06 3 6 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.10 -0.03 4 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 5 1 0.13 0.03 -0.03 0.03 0.01 0.02 0.08 -0.04 0.35 6 1 0.13 -0.02 -0.03 -0.03 0.01 -0.02 0.08 0.04 0.35 7 1 -0.04 -0.02 0.03 0.01 0.02 0.04 0.14 0.44 0.07 8 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 0.14 -0.44 0.07 9 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 0.11 -0.05 10 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 -0.01 0.15 -0.12 11 1 0.01 -0.06 0.03 0.05 0.02 0.07 -0.01 0.27 -0.11 12 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 -0.11 -0.05 13 1 0.01 0.06 0.03 -0.05 0.02 -0.07 -0.01 -0.27 -0.11 14 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 -0.01 -0.15 -0.12 15 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 16 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 17 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 18 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 19 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.29 0.56 0.23 0.60 0.20 0.14 -0.01 -0.02 -0.01 21 1 0.29 -0.56 0.23 -0.60 0.20 -0.14 -0.01 0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4291 1186.6252 1233.3252 Red. masses -- 1.1874 1.0487 1.1279 Frc consts -- 0.9765 0.8700 1.0108 IR Inten -- 0.6792 2.1371 7.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.05 -0.02 0.00 -0.01 -0.04 0.01 0.02 2 6 -0.05 -0.03 -0.05 -0.02 0.00 -0.01 -0.04 -0.01 0.02 3 6 0.02 0.03 0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 4 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.01 5 1 0.28 -0.05 0.47 -0.16 0.02 -0.36 0.12 0.03 0.05 6 1 -0.28 -0.05 -0.46 -0.16 -0.02 -0.36 0.12 -0.03 0.05 7 1 0.17 0.35 0.15 0.18 0.40 0.16 -0.08 -0.19 -0.06 8 1 -0.17 0.35 -0.15 0.18 -0.40 0.16 -0.08 0.19 -0.07 9 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.04 0.01 0.00 10 1 0.01 -0.05 0.04 0.05 -0.27 0.19 0.06 -0.22 0.21 11 1 0.00 -0.11 0.04 -0.02 0.00 -0.04 -0.11 0.43 -0.36 12 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.04 -0.01 0.00 13 1 0.00 -0.11 -0.04 -0.02 0.00 -0.04 -0.11 -0.43 -0.36 14 1 -0.01 -0.05 -0.04 0.05 0.27 0.19 0.06 0.22 0.21 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.02 -0.02 -0.01 0.07 0.06 0.02 0.07 0.04 0.02 21 1 0.02 -0.02 0.01 0.07 -0.06 0.02 0.07 -0.04 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6002 1288.9893 1317.1148 Red. masses -- 7.3467 1.0896 2.0480 Frc consts -- 6.9551 1.0667 2.0933 IR Inten -- 296.3667 1.8953 7.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 0.05 0.02 0.10 2 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 0.05 -0.02 0.10 3 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.05 4 6 0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 0.06 -0.05 5 1 0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 0.01 0.01 6 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 -0.01 0.01 7 1 -0.03 -0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 -0.09 8 1 -0.03 0.03 0.02 -0.02 0.04 0.00 -0.09 0.14 -0.09 9 6 0.02 -0.03 0.02 -0.05 0.00 0.01 -0.01 0.12 -0.08 10 1 -0.01 0.04 0.03 0.07 -0.43 0.16 0.08 -0.42 0.30 11 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 0.05 -0.28 0.19 12 6 0.02 0.03 0.02 0.05 0.00 -0.01 -0.01 -0.12 -0.08 13 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 0.05 0.27 0.19 14 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 0.08 0.42 0.30 15 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 16 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 0.03 -0.02 17 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 -0.03 -0.02 18 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 19 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 20 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 -0.12 -0.08 -0.06 21 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 -0.12 0.08 -0.06 22 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1342.3050 1369.9520 1405.9468 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3358 1.0250 2.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 -0.03 0.04 0.04 0.09 2 6 -0.01 0.00 0.00 0.02 0.01 0.03 -0.04 0.04 -0.09 3 6 -0.01 0.00 0.00 0.02 0.03 0.02 -0.01 -0.06 0.00 4 6 0.01 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.06 0.00 5 1 0.00 0.00 0.02 0.16 0.01 0.29 -0.20 0.05 -0.30 6 1 0.00 0.00 -0.02 -0.16 0.01 -0.29 0.20 0.05 0.30 7 1 0.02 0.03 0.00 -0.11 -0.24 -0.09 0.20 0.38 0.15 8 1 -0.02 0.03 0.00 0.11 -0.24 0.09 -0.20 0.38 -0.15 9 6 0.00 0.00 0.00 0.01 -0.08 0.06 0.03 -0.05 0.09 10 1 0.01 -0.04 0.01 -0.06 0.34 -0.23 -0.01 0.24 -0.14 11 1 -0.01 0.03 -0.02 -0.04 0.30 -0.18 -0.05 0.19 -0.11 12 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 -0.03 -0.05 -0.09 13 1 0.01 0.03 0.02 0.04 0.30 0.18 0.05 0.19 0.11 14 1 -0.01 -0.04 -0.01 0.06 0.34 0.23 0.01 0.24 0.14 15 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.58 0.26 0.00 0.01 0.00 -0.02 0.00 0.01 21 1 -0.23 0.58 -0.26 0.00 0.01 0.00 0.02 0.00 -0.01 22 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2283 1479.2577 1523.9693 Red. masses -- 2.9871 1.9506 1.1304 Frc consts -- 3.6001 2.5148 1.5469 IR Inten -- 19.7152 3.0472 8.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 2 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 3 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 4 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 5 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 6 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 7 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 8 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 9 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 10 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.23 -0.38 11 1 -0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 12 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 13 1 -0.02 -0.24 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 14 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 15 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 17 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 18 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 21 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 22 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6481 1557.5358 1589.2928 Red. masses -- 1.8653 1.6737 3.1785 Frc consts -- 2.5917 2.3923 4.7302 IR Inten -- 8.5945 0.7872 10.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.02 0.05 -0.03 0.13 -0.07 0.15 2 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.03 -0.13 -0.08 -0.15 3 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 4 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 5 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 6 1 -0.06 -0.05 -0.03 -0.04 -0.06 -0.02 0.13 -0.09 0.23 7 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 8 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 9 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 10 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 11 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 12 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 13 1 -0.31 0.26 -0.18 0.33 -0.15 0.25 -0.15 0.10 -0.11 14 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 17 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 21 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8961 1905.2471 3035.2823 Red. masses -- 12.7127 12.5295 1.0748 Frc consts -- 25.5488 26.7969 5.8340 IR Inten -- 555.1178 253.6432 11.6348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 6 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 7 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 10 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 0.11 0.04 0.02 11 1 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.48 0.22 0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 13 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 14 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.04 -0.02 15 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 17 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 18 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 20 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 21 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 22 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 23 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4427 3102.3306 3115.6079 Red. masses -- 1.0708 1.0903 1.0929 Frc consts -- 5.8782 6.1827 6.2508 IR Inten -- 28.7487 3.3911 9.6830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 6 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 10 1 -0.17 -0.06 -0.04 0.61 0.25 0.21 0.61 0.25 0.21 11 1 0.47 -0.21 -0.44 0.06 -0.04 -0.07 0.11 -0.06 -0.12 12 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 13 1 0.48 0.21 -0.44 -0.06 -0.04 0.07 0.11 0.06 -0.12 14 1 -0.17 0.06 -0.04 -0.62 0.25 -0.21 0.60 -0.24 0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7107 3184.7791 3195.2290 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5046 6.5728 IR Inten -- 1.0141 7.2081 15.7658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 4 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 5 1 -0.03 0.29 0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 6 1 0.03 0.29 -0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 7 1 0.32 -0.32 0.46 -0.24 0.24 -0.35 -0.15 0.14 -0.21 8 1 -0.32 -0.32 -0.46 -0.24 -0.24 -0.34 0.15 0.14 0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7551 3266.2818 3279.4055 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8495 6.9623 IR Inten -- 13.3909 1.4646 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.03 -0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.20 -0.41 0.53 0.20 -0.42 0.53 21 1 0.00 0.00 0.00 -0.20 -0.42 -0.54 0.20 0.42 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.109342104.442712732.06618 X 1.00000 -0.00001 -0.00014 Y 0.00001 1.00000 0.00001 Z 0.00014 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19590 0.85759 0.66058 1 imaginary frequencies ignored. Zero-point vibrational energy 475996.5 (Joules/Mol) 113.76588 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.49 156.90 195.23 232.49 261.28 (Kelvin) 321.43 342.34 524.03 585.40 596.10 759.65 804.52 852.29 865.24 902.95 1019.62 1054.05 1070.86 1100.65 1190.06 1205.99 1206.60 1257.07 1285.01 1291.68 1310.00 1376.92 1411.63 1418.14 1472.69 1477.09 1516.69 1537.79 1546.56 1603.32 1699.81 1707.29 1774.48 1823.79 1854.57 1895.03 1931.28 1971.05 2022.84 2057.78 2128.32 2192.65 2209.45 2240.94 2286.64 2657.27 2741.22 4367.09 4391.78 4463.56 4482.66 4566.26 4582.18 4597.22 4606.61 4699.45 4718.33 Zero-point correction= 0.181297 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192593 Thermal correction to Gibbs Free Energy= 0.145044 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486718 Sum of electronic and thermal Free Energies= -612.534267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.261 40.806 100.075 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.097 Vibration 1 0.596 1.976 4.696 Vibration 2 0.606 1.942 3.286 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.890 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192506D-66 -66.715556 -153.618245 Total V=0 0.473496D+17 16.675317 38.396335 Vib (Bot) 0.195482D-80 -80.708893 -185.839093 Vib (Bot) 1 0.388699D+01 0.589613 1.357634 Vib (Bot) 2 0.187845D+01 0.273800 0.630447 Vib (Bot) 3 0.150023D+01 0.176158 0.405620 Vib (Bot) 4 0.125052D+01 0.097092 0.223563 Vib (Bot) 5 0.110541D+01 0.043522 0.100212 Vib (Bot) 6 0.884140D+00 -0.053479 -0.123139 Vib (Bot) 7 0.824855D+00 -0.083622 -0.192548 Vib (Bot) 8 0.501826D+00 -0.299446 -0.689501 Vib (Bot) 9 0.435844D+00 -0.360669 -0.830472 Vib (Bot) 10 0.425643D+00 -0.370954 -0.854153 Vib (Bot) 11 0.303473D+00 -0.517880 -1.192464 Vib (Bot) 12 0.278177D+00 -0.555680 -1.279499 Vib (Bot) 13 0.254047D+00 -0.595085 -1.370235 Vib (Bot) 14 0.247946D+00 -0.605643 -1.394544 Vib (V=0) 0.480817D+03 2.681980 6.175487 Vib (V=0) 1 0.441901D+01 0.645325 1.485916 Vib (V=0) 2 0.244386D+01 0.388076 0.893577 Vib (V=0) 3 0.208136D+01 0.318347 0.733021 Vib (V=0) 4 0.184678D+01 0.266415 0.613443 Vib (V=0) 5 0.171323D+01 0.233815 0.538379 Vib (V=0) 6 0.151573D+01 0.180621 0.415896 Vib (V=0) 7 0.146456D+01 0.165709 0.381558 Vib (V=0) 8 0.120840D+01 0.082211 0.189297 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115664D+01 0.063197 0.145517 Vib (V=0) 11 0.108489D+01 0.035385 0.081478 Vib (V=0) 12 0.107217D+01 0.030265 0.069688 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105444D+07 6.023021 13.868518 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028065 -0.000003213 -0.000023223 2 6 -0.000015163 -0.000007962 -0.000017505 3 6 0.000019034 0.000001657 0.000009024 4 6 0.000027874 0.000002537 0.000025337 5 1 0.000002750 0.000001765 -0.000007728 6 1 -0.000000046 -0.000000768 0.000000799 7 1 0.000002302 0.000001023 -0.000001729 8 1 0.000006090 -0.000002014 -0.000001214 9 6 -0.000012729 -0.000002416 -0.000001001 10 1 0.000008043 0.000006169 0.000007153 11 1 -0.000000027 0.000001244 0.000000814 12 6 0.000007482 0.000006866 -0.000006159 13 1 -0.000005844 0.000000445 -0.000004315 14 1 -0.000002555 -0.000002509 0.000006868 15 6 -0.000003286 0.000005862 -0.000001685 16 6 -0.000006350 -0.000019057 0.000014622 17 6 0.000000432 0.000003801 -0.000000506 18 6 0.000002811 0.000000572 0.000003967 19 8 -0.000009736 -0.000000836 0.000003435 20 1 0.000005015 0.000007192 -0.000013837 21 1 0.000003186 0.000000165 0.000002299 22 8 -0.000000216 -0.000001586 0.000002247 23 8 -0.000001003 0.000001063 0.000002339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028065 RMS 0.000009026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034958 RMS 0.000004294 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02368 0.00145 0.00239 0.00422 0.01033 Eigenvalues --- 0.01106 0.01301 0.01463 0.01505 0.01600 Eigenvalues --- 0.01730 0.01879 0.02053 0.02361 0.02742 Eigenvalues --- 0.03156 0.03171 0.03712 0.03943 0.04144 Eigenvalues --- 0.04203 0.04293 0.04493 0.04901 0.05475 Eigenvalues --- 0.05697 0.05897 0.06571 0.07310 0.07917 Eigenvalues --- 0.08844 0.09229 0.11185 0.11790 0.11915 Eigenvalues --- 0.13267 0.13706 0.15303 0.18088 0.21217 Eigenvalues --- 0.23430 0.23918 0.25248 0.25590 0.26006 Eigenvalues --- 0.28967 0.31257 0.32721 0.32887 0.33390 Eigenvalues --- 0.33720 0.34376 0.35287 0.35668 0.35833 Eigenvalues --- 0.35943 0.36032 0.37679 0.40378 0.41465 Eigenvalues --- 0.44398 0.90754 0.91712 Eigenvectors required to have negative eigenvalues: R4 R8 D79 D3 D27 1 0.57071 0.53676 -0.14333 -0.13867 0.13700 D33 D81 D7 D4 D28 1 -0.13145 0.13140 0.12997 -0.12647 0.12567 Angle between quadratic step and forces= 77.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036782 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62947 -0.00003 0.00000 -0.00008 -0.00008 2.62938 R2 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R3 2.86202 0.00000 0.00000 0.00002 0.00002 2.86205 R4 4.32859 -0.00001 0.00000 -0.00007 -0.00007 4.32853 R5 2.62944 -0.00003 0.00000 -0.00006 -0.00006 2.62938 R6 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R7 2.86203 0.00000 0.00000 0.00002 0.00002 2.86204 R8 4.32857 -0.00001 0.00000 0.00000 0.00000 4.32857 R9 2.65214 0.00000 0.00000 -0.00001 -0.00001 2.65213 R10 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06642 0.00001 0.00000 0.00004 0.00004 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94490 0.00000 0.00000 0.00002 0.00002 2.94492 R15 7.05733 0.00001 0.00000 0.00068 0.00068 7.05800 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R17 2.06646 0.00000 0.00000 0.00001 0.00001 2.06646 R18 2.79574 -0.00001 0.00000 -0.00003 -0.00003 2.79571 R19 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R20 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R21 2.64168 -0.00001 0.00000 -0.00002 -0.00002 2.64165 R22 2.04109 0.00001 0.00000 0.00004 0.00004 2.04113 R23 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R24 2.04114 0.00000 0.00000 0.00000 0.00000 2.04113 R25 2.64596 0.00000 0.00000 -0.00001 -0.00001 2.64594 R26 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.08814 0.00000 0.00000 0.00002 0.00002 2.08817 A2 2.08278 0.00000 0.00000 -0.00009 -0.00009 2.08269 A3 1.65433 0.00000 0.00000 0.00004 0.00004 1.65437 A4 2.02644 0.00000 0.00000 0.00008 0.00008 2.02652 A5 1.71678 0.00000 0.00000 -0.00009 -0.00009 1.71669 A6 1.73071 0.00000 0.00000 0.00002 0.00002 1.73073 A7 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A8 2.08268 0.00000 0.00000 0.00002 0.00002 2.08270 A9 1.65451 0.00000 0.00000 -0.00014 -0.00014 1.65438 A10 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A11 1.71670 0.00000 0.00000 0.00000 0.00000 1.71670 A12 1.73065 0.00000 0.00000 0.00005 0.00005 1.73070 A13 2.06953 0.00000 0.00000 0.00001 0.00001 2.06954 A14 2.09751 0.00000 0.00000 -0.00002 -0.00002 2.09749 A15 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A16 2.06949 0.00001 0.00000 0.00005 0.00005 2.06954 A17 2.09753 -0.00001 0.00000 -0.00004 -0.00004 2.09749 A18 2.08827 0.00000 0.00000 -0.00002 -0.00002 2.08825 A19 1.93405 0.00000 0.00000 0.00003 0.00003 1.93408 A20 1.85773 0.00000 0.00000 0.00001 0.00001 1.85774 A21 1.96956 0.00000 0.00000 0.00000 0.00000 1.96956 A22 1.83993 0.00000 0.00000 -0.00006 -0.00006 1.83987 A23 1.94923 0.00000 0.00000 0.00002 0.00002 1.94925 A24 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A25 1.31464 0.00000 0.00000 -0.00003 -0.00003 1.31462 A26 1.96956 0.00000 0.00000 0.00001 0.00001 1.96957 A27 1.85781 0.00000 0.00000 -0.00008 -0.00008 1.85773 A28 1.93403 0.00000 0.00000 0.00006 0.00006 1.93408 A29 1.90622 0.00000 0.00000 -0.00004 -0.00004 1.90618 A30 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A31 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A32 1.88596 0.00000 0.00000 -0.00003 -0.00003 1.88594 A33 2.27662 0.00000 0.00000 0.00002 0.00002 2.27664 A34 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A35 1.73333 0.00000 0.00000 -0.00030 -0.00030 1.73303 A36 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86687 A37 1.58827 0.00000 0.00000 0.00028 0.00028 1.58855 A38 1.87250 0.00000 0.00000 0.00003 0.00003 1.87252 A39 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A40 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20583 A41 1.86683 0.00000 0.00000 0.00004 0.00004 1.86687 A42 1.73297 0.00000 0.00000 0.00004 0.00004 1.73301 A43 1.58863 0.00000 0.00000 -0.00007 -0.00007 1.58856 A44 1.87254 0.00000 0.00000 -0.00002 -0.00002 1.87252 A45 2.20583 0.00000 0.00000 0.00001 0.00001 2.20583 A46 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A49 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A50 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A51 0.69512 0.00000 0.00000 -0.00038 -0.00038 0.69474 D1 -2.97016 0.00000 0.00000 0.00007 0.00007 -2.97009 D2 -0.08096 0.00000 0.00000 0.00003 0.00003 -0.08092 D3 0.62118 0.00000 0.00000 0.00002 0.00002 0.62120 D4 -2.77280 0.00000 0.00000 -0.00002 -0.00002 -2.77282 D5 -1.18205 0.00000 0.00000 -0.00001 -0.00001 -1.18206 D6 1.70715 0.00000 0.00000 -0.00005 -0.00005 1.70710 D7 -0.58763 0.00000 0.00000 -0.00031 -0.00031 -0.58794 D8 1.50306 0.00000 0.00000 -0.00040 -0.00040 1.50266 D9 -2.78830 0.00000 0.00000 -0.00041 -0.00041 -2.78870 D10 2.98826 0.00000 0.00000 -0.00035 -0.00035 2.98791 D11 -1.20424 0.00000 0.00000 -0.00044 -0.00044 -1.20468 D12 0.78759 0.00000 0.00000 -0.00044 -0.00044 0.78715 D13 1.17187 0.00000 0.00000 -0.00028 -0.00028 1.17160 D14 -3.02062 0.00000 0.00000 -0.00037 -0.00037 -3.02099 D15 -1.02879 0.00000 0.00000 -0.00037 -0.00037 -1.02916 D16 1.01581 -0.00001 0.00000 -0.00052 -0.00052 1.01529 D17 2.95996 -0.00001 0.00000 -0.00051 -0.00051 2.95945 D18 -1.23104 0.00000 0.00000 -0.00051 -0.00051 -1.23154 D19 3.12640 0.00000 0.00000 -0.00050 -0.00050 3.12590 D20 -1.21264 0.00000 0.00000 -0.00049 -0.00049 -1.21314 D21 0.87955 0.00000 0.00000 -0.00049 -0.00049 0.87906 D22 -1.09189 0.00000 0.00000 -0.00044 -0.00044 -1.09233 D23 0.85225 0.00000 0.00000 -0.00043 -0.00043 0.85182 D24 2.94445 0.00000 0.00000 -0.00043 -0.00043 2.94402 D25 2.97014 0.00000 0.00000 -0.00006 -0.00006 2.97008 D26 0.08093 0.00000 0.00000 -0.00002 -0.00002 0.08091 D27 -0.62122 0.00000 0.00000 0.00002 0.00002 -0.62120 D28 2.77275 0.00000 0.00000 0.00007 0.00007 2.77282 D29 1.18203 0.00000 0.00000 0.00001 0.00001 1.18203 D30 -1.70718 0.00000 0.00000 0.00005 0.00005 -1.70713 D31 2.78893 0.00000 0.00000 -0.00028 -0.00028 2.78865 D32 -1.50238 0.00000 0.00000 -0.00033 -0.00033 -1.50271 D33 0.58822 0.00000 0.00000 -0.00033 -0.00033 0.58789 D34 -0.78700 0.00000 0.00000 -0.00019 -0.00019 -0.78719 D35 1.20488 0.00000 0.00000 -0.00024 -0.00024 1.20464 D36 -2.98771 0.00000 0.00000 -0.00024 -0.00024 -2.98795 D37 1.02928 0.00000 0.00000 -0.00016 -0.00016 1.02912 D38 3.02116 0.00000 0.00000 -0.00021 -0.00021 3.02095 D39 -1.17143 0.00000 0.00000 -0.00021 -0.00021 -1.17164 D40 -2.95902 0.00000 0.00000 -0.00040 -0.00040 -2.95942 D41 -1.01477 0.00000 0.00000 -0.00049 -0.00049 -1.01526 D42 1.23197 0.00000 0.00000 -0.00040 -0.00040 1.23157 D43 1.21356 0.00000 0.00000 -0.00040 -0.00040 1.21317 D44 -3.12537 0.00000 0.00000 -0.00049 -0.00049 -3.12586 D45 -0.87864 0.00000 0.00000 -0.00040 -0.00040 -0.87903 D46 -0.85139 0.00000 0.00000 -0.00039 -0.00039 -0.85178 D47 1.09286 0.00000 0.00000 -0.00049 -0.00049 1.09237 D48 -2.94359 0.00000 0.00000 -0.00039 -0.00039 -2.94398 D49 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D50 -2.89068 0.00000 0.00000 0.00016 0.00016 -2.89052 D51 2.89048 0.00000 0.00000 0.00007 0.00007 2.89054 D52 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D53 -0.48989 0.00000 0.00000 -0.00001 -0.00001 -0.48990 D54 -2.49294 0.00000 0.00000 0.00000 0.00000 -2.49294 D55 1.72210 0.00000 0.00000 0.00003 0.00003 1.72213 D56 -0.00041 0.00000 0.00000 0.00045 0.00045 0.00003 D57 -2.06298 0.00000 0.00000 0.00056 0.00056 -2.06242 D58 2.19208 0.00000 0.00000 0.00055 0.00055 2.19264 D59 -2.19295 0.00000 0.00000 0.00039 0.00039 -2.19256 D60 2.02766 0.00000 0.00000 0.00051 0.00051 2.02817 D61 -0.00046 0.00000 0.00000 0.00050 0.00050 0.00004 D62 2.06204 0.00000 0.00000 0.00045 0.00045 2.06250 D63 -0.00053 0.00000 0.00000 0.00057 0.00057 0.00004 D64 -2.02865 0.00000 0.00000 0.00056 0.00056 -2.02809 D65 -1.66716 0.00000 0.00000 -0.00041 -0.00041 -1.66757 D66 1.86556 0.00000 0.00000 -0.00033 -0.00033 1.86523 D67 -0.07425 0.00000 0.00000 -0.00020 -0.00020 -0.07445 D68 -2.73446 0.00000 0.00000 -0.00019 -0.00019 -2.73464 D69 -1.25450 0.00000 0.00000 -0.00029 -0.00029 -1.25479 D70 3.08888 0.00000 0.00000 -0.00016 -0.00016 3.08871 D71 0.42867 0.00000 0.00000 -0.00015 -0.00015 0.42852 D72 0.12217 0.00000 0.00000 0.00016 0.00016 0.12233 D73 -3.03864 0.00000 0.00000 0.00013 0.00013 -3.03852 D74 -0.00057 0.00000 0.00000 0.00055 0.00055 -0.00002 D75 -1.84655 0.00000 0.00000 0.00049 0.00049 -1.84606 D76 1.82074 0.00000 0.00000 0.00049 0.00049 1.82123 D77 1.84582 0.00000 0.00000 0.00022 0.00022 1.84604 D78 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D79 -2.61605 0.00000 0.00000 0.00016 0.00016 -2.61590 D80 -1.82145 0.00000 0.00000 0.00020 0.00020 -1.82125 D81 2.61576 0.00000 0.00000 0.00014 0.00014 2.61590 D82 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D83 -1.21997 0.00001 0.00000 0.00004 0.00004 -1.21993 D84 2.50298 0.00000 0.00000 0.00005 0.00005 2.50302 D85 -1.86511 0.00000 0.00000 -0.00012 -0.00012 -1.86523 D86 1.25491 0.00000 0.00000 -0.00012 -0.00012 1.25479 D87 0.07451 0.00000 0.00000 -0.00007 -0.00007 0.07445 D88 -3.08865 0.00000 0.00000 -0.00007 -0.00007 -3.08872 D89 2.73471 0.00000 0.00000 -0.00006 -0.00006 2.73464 D90 -0.42846 0.00000 0.00000 -0.00007 -0.00007 -0.42852 D91 -0.12226 0.00000 0.00000 -0.00006 -0.00006 -0.12233 D92 3.03858 0.00000 0.00000 -0.00006 -0.00006 3.03852 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.884697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5145 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5145 -DE/DX = 0.0 ! ! R8 R(2,16) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R15 R(10,20) 3.7346 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0979 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4002 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0801 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4002 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6419 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.3346 -DE/DX = 0.0 ! ! A3 A(4,1,17) 94.7863 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.1067 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.3644 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.1623 -DE/DX = 0.0 ! ! A7 A(3,2,6) 119.6416 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.3286 -DE/DX = 0.0 ! ! A9 A(3,2,16) 94.7966 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.1119 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.3594 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.159 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5755 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1785 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.6476 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5729 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1797 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.6489 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.8127 -DE/DX = 0.0 ! ! A20 A(2,9,11) 106.44 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8477 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4202 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6829 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2163 -DE/DX = 0.0 ! ! A25 A(9,10,20) 75.3234 -DE/DX = 0.0 ! ! A26 A(1,12,9) 112.8476 -DE/DX = 0.0 ! ! A27 A(1,12,13) 106.4444 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.8116 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2182 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6819 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.4163 -DE/DX = 0.0 ! ! A32 A(16,15,19) 108.0578 -DE/DX = 0.0 ! ! A33 A(16,15,22) 130.4406 -DE/DX = 0.0 ! ! A34 A(19,15,22) 121.4903 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.3126 -DE/DX = 0.0 ! ! A36 A(2,16,17) 106.9645 -DE/DX = 0.0 ! ! A37 A(2,16,20) 91.0014 -DE/DX = 0.0 ! ! A38 A(15,16,17) 107.2862 -DE/DX = 0.0 ! ! A39 A(15,16,20) 119.2506 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.3854 -DE/DX = 0.0 ! ! A41 A(1,17,16) 106.9617 -DE/DX = 0.0 ! ! A42 A(1,17,18) 99.2918 -DE/DX = 0.0 ! ! A43 A(1,17,21) 91.0221 -DE/DX = 0.0 ! ! A44 A(16,17,18) 107.2886 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.3845 -DE/DX = 0.0 ! ! A46 A(18,17,21) 119.2486 -DE/DX = 0.0 ! ! A47 A(17,18,19) 108.0564 -DE/DX = 0.0 ! ! A48 A(17,18,23) 130.4423 -DE/DX = 0.0 ! ! A49 A(19,18,23) 121.49 -DE/DX = 0.0 ! ! A50 A(15,19,18) 108.8153 -DE/DX = 0.0 ! ! A51 A(10,20,16) 39.8274 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.1777 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -4.6385 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 35.5908 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -158.87 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -67.7266 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 97.8126 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -33.6686 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 86.119 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -159.7576 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 171.2147 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -68.9977 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 45.1257 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 67.1434 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -173.0689 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -58.9455 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 58.2019 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) 169.593 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -70.5331 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 179.1295 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -69.4794 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 50.3945 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -62.5607 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 48.8304 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 168.7043 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 170.1765 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 4.6368 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -35.5933 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 158.8671 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 67.7251 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -97.8145 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 159.7941 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -86.0798 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 33.7028 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -45.0918 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.0344 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -171.1831 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 58.9735 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 173.0996 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -67.1178 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) -169.5393 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -58.1418 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 70.5865 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) 69.532 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -179.0705 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) -50.3422 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -48.781 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 62.6164 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -168.6553 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0061 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -165.6239 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 165.612 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0057 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -28.0685 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -142.835 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 98.6693 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0237 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -118.2003 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 125.5971 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -125.6468 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.1766 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0261 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 118.1463 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0303 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.2329 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -95.5214 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 106.8888 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -4.2541 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -156.6728 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) -71.8774 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) 176.9797 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) 24.561 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 6.9997 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) -174.1015 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.0327 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -105.7995 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) 104.3207 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) 105.7577 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) -0.0091 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) -149.8889 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) -104.3612 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) 149.8719 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) -0.0078 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) -69.899 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) 143.41 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) -106.8629 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) 71.9011 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) 4.2693 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) -176.9667 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) 156.6871 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) -24.5488 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -7.0053 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 12:48:40 2013.