Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043441/Gau-11826.inp" -scrdir="/home/scan-user-1/run/10043441/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11827. 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 1-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1170325.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60032 -0.67072 1.46969 C -0.60031 0.67065 1.46972 C -0.7239 1.30237 0.09899 C -2.04028 0.77329 -0.53632 C -2.04028 -0.77324 -0.53637 C -0.72393 -1.30238 0.09893 H -0.52216 -1.30964 2.33465 H -0.52215 1.30953 2.33471 H -0.70691 2.40844 0.14469 H -2.1566 1.16546 -1.56039 H -2.90164 -1.15585 0.03937 H -0.70695 -2.40844 0.14457 H -2.15658 -1.16534 -1.56047 H -2.90162 1.15586 0.03946 C 2.32541 0. 0.33505 C 0.42769 0.77935 -0.80261 C 0.42769 -0.77933 -0.80263 H 2.107 0. 1.41225 H 0.40479 1.23379 -1.8108 H 0.40482 -1.23374 -1.81084 H 3.38832 -0.00001 0.05855 O 1.72246 1.15207 -0.28329 O 1.72244 -1.15208 -0.28327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5465 estimate D2E/DX2 ! ! R10 R(4,10) 1.1027 estimate D2E/DX2 ! ! R11 R(4,14) 1.1044 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1044 estimate D2E/DX2 ! ! R14 R(5,13) 1.1027 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4398 estimate D2E/DX2 ! ! R20 R(15,23) 1.4399 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,22) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,23) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3394 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0067 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3393 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0067 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2816 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2188 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.931 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7095 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.0216 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4247 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8999 estimate D2E/DX2 ! ! A14 A(3,4,10) 110.3542 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.236 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.8303 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.268 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.1816 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9001 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.2681 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.8301 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2362 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.3539 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.1817 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2821 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.219 estimate D2E/DX2 ! ! A27 A(1,6,17) 108.9303 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7091 estimate D2E/DX2 ! ! A29 A(5,6,17) 106.0217 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4249 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0433 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7348 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7341 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2872 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2874 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2861 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6782 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0476 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.6615 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.257 estimate D2E/DX2 ! ! A41 A(17,16,22) 104.9593 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9056 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6782 estimate D2E/DX2 ! ! A44 A(6,17,20) 112.0482 estimate D2E/DX2 ! ! A45 A(6,17,23) 111.6605 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2568 estimate D2E/DX2 ! ! A47 A(16,17,23) 104.9596 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9059 estimate D2E/DX2 ! ! A49 A(15,22,16) 108.8688 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.8689 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9892 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9891 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6543 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.284 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 56.6941 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 122.3556 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7062 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -123.296 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.655 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.2833 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6934 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3552 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7065 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.2965 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7453 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -177.2701 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 66.3531 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.1208 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 59.3545 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -57.0223 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5396 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -60.9852 estimate D2E/DX2 ! ! D25 D(16,3,4,14) -177.362 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 53.7713 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2354 estimate D2E/DX2 ! ! D28 D(2,3,16,22) -62.142 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -61.3942 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5991 estimate D2E/DX2 ! ! D31 D(4,3,16,22) -177.3075 estimate D2E/DX2 ! ! D32 D(9,3,16,17) 177.4345 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -54.5722 estimate D2E/DX2 ! ! D34 D(9,3,16,22) 61.5212 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0011 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.4779 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -122.2413 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 122.2438 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -117.2793 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 0.0015 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -120.4754 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 0.0014 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 117.2823 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7436 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.1194 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -61.5408 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.3551 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 57.0207 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 177.3605 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 177.2681 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.3561 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 60.9837 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -53.7733 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 178.2333 estimate D2E/DX2 ! ! D55 D(1,6,17,23) 62.1398 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 61.3926 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -66.6008 estimate D2E/DX2 ! ! D58 D(5,6,17,23) 177.3057 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -177.4363 estimate D2E/DX2 ! ! D60 D(12,6,17,20) 54.5703 estimate D2E/DX2 ! ! D61 D(12,6,17,23) -61.5232 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -94.1908 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 138.9278 estimate D2E/DX2 ! ! D64 D(23,15,22,16) 24.3985 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 94.1929 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -138.926 estimate D2E/DX2 ! ! D67 D(22,15,23,17) -24.3968 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0013 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.7582 estimate D2E/DX2 ! ! D70 D(3,16,17,23) -120.0851 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.7551 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0019 estimate D2E/DX2 ! ! D73 D(19,16,17,23) 113.1586 estimate D2E/DX2 ! ! D74 D(22,16,17,6) 120.0887 estimate D2E/DX2 ! ! D75 D(22,16,17,20) -113.1543 estimate D2E/DX2 ! ! D76 D(22,16,17,23) 0.0023 estimate D2E/DX2 ! ! D77 D(3,16,22,15) 103.8989 estimate D2E/DX2 ! ! D78 D(17,16,22,15) -14.8619 estimate D2E/DX2 ! ! D79 D(19,16,22,15) -135.1421 estimate D2E/DX2 ! ! D80 D(6,17,23,15) -103.9023 estimate D2E/DX2 ! ! D81 D(16,17,23,15) 14.858 estimate D2E/DX2 ! ! D82 D(20,17,23,15) 135.1383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600319 -0.670721 1.469689 2 6 0 -0.600311 0.670651 1.469721 3 6 0 -0.723904 1.302373 0.098994 4 6 0 -2.040280 0.773286 -0.536321 5 6 0 -2.040283 -0.773239 -0.536372 6 6 0 -0.723925 -1.302377 0.098931 7 1 0 -0.522164 -1.309638 2.334650 8 1 0 -0.522146 1.309525 2.334712 9 1 0 -0.706908 2.408435 0.144686 10 1 0 -2.156601 1.165456 -1.560388 11 1 0 -2.901643 -1.155852 0.039366 12 1 0 -0.706954 -2.408441 0.144568 13 1 0 -2.156579 -1.165339 -1.560469 14 1 0 -2.901624 1.155863 0.039464 15 6 0 2.325407 0.000000 0.335048 16 6 0 0.427688 0.779347 -0.802605 17 6 0 0.427688 -0.779326 -0.802628 18 1 0 2.106996 0.000003 1.412251 19 1 0 0.404785 1.233789 -1.810802 20 1 0 0.404818 -1.233735 -1.810840 21 1 0 3.388315 -0.000009 0.058547 22 8 0 1.722457 1.152074 -0.283290 23 8 0 1.722436 -1.152076 -0.283271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341372 0.000000 3 C 2.405655 1.514345 0.000000 4 C 2.860545 2.471487 1.554479 0.000000 5 C 2.471495 2.860550 2.538643 1.546525 0.000000 6 C 1.514346 2.405657 2.604750 2.538644 1.554476 7 H 1.078184 2.162349 3.444047 3.858202 3.291683 8 H 2.162348 1.078183 2.244815 3.291673 3.858208 9 H 3.353833 2.187915 1.107136 2.217062 3.516359 10 H 3.869745 3.442155 2.196569 1.102743 2.195604 11 H 2.752684 3.267745 3.284657 2.189734 1.104449 12 H 2.187919 3.353835 3.711133 3.516355 2.217055 13 H 3.442158 3.869739 3.300906 2.195603 1.102743 14 H 3.267714 2.752655 2.183454 1.104449 2.189733 15 C 3.208917 3.208907 3.324183 4.518460 4.518464 16 C 2.884929 2.496410 1.553255 2.482299 2.927846 17 C 2.496401 2.884924 2.544122 2.927864 2.482299 18 H 2.789753 2.789728 3.381539 4.647020 4.647038 19 H 3.924158 3.476949 2.219451 2.795480 3.410380 20 H 3.476946 3.924162 3.369469 3.410431 2.795504 21 H 4.283734 4.283729 4.313720 5.515569 5.515568 22 O 3.433774 2.949588 2.480607 3.790210 4.234276 23 O 2.949536 3.433725 3.486406 4.234275 3.790202 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619163 0.000000 9 H 3.711133 4.319044 2.457225 0.000000 10 H 3.300924 4.895794 4.226583 2.560055 0.000000 11 H 2.183454 3.309668 4.124161 4.187135 2.915951 12 H 1.107135 2.457229 4.319046 4.816876 4.216763 13 H 2.196562 4.226593 4.895790 4.216748 2.330795 14 H 3.284639 4.124125 3.309636 2.529187 1.764845 15 C 3.324209 3.717825 3.717804 3.877078 5.003935 16 C 2.544122 3.886958 3.320547 2.199681 2.720637 17 C 1.553256 3.320537 3.886951 3.513763 3.321886 18 H 3.381585 3.078711 3.078664 3.914757 5.326643 19 H 3.369452 4.951063 4.248555 2.537634 2.574505 20 H 2.219459 4.248546 4.951064 4.280820 3.518481 21 H 4.313735 4.710374 4.710362 4.751723 5.892822 22 O 3.486432 4.236975 3.452096 2.768288 4.083901 23 O 2.480595 3.452038 4.236917 4.331524 4.695627 11 12 13 14 15 11 H 0.000000 12 H 2.529171 0.000000 13 H 1.764846 2.560052 0.000000 14 H 2.311715 4.187110 2.915966 0.000000 15 C 5.361481 3.877123 5.003918 5.361459 0.000000 16 C 3.941872 3.513765 3.321836 3.454731 2.345842 17 C 3.454732 2.199684 2.720618 3.941877 2.345846 18 H 5.320458 3.914836 5.326646 5.320416 1.099122 19 H 4.479506 4.280803 3.518390 3.789709 3.133001 20 H 3.789725 2.537635 2.574513 4.479549 3.132986 21 H 6.395304 4.751755 5.892797 6.395290 1.098283 22 O 5.178120 4.331555 4.695584 4.635333 1.439849 23 O 4.635323 2.768291 4.083891 5.178095 1.439851 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886700 2.886714 0.000000 19 H 1.106121 2.251571 3.848093 0.000000 20 H 2.251568 1.106120 3.848095 2.467524 0.000000 21 H 3.180297 3.180294 1.863946 3.730707 3.730676 22 O 1.443967 2.382529 2.085665 2.018967 3.124367 23 O 2.382535 1.443969 2.085658 3.124405 2.018973 21 22 23 21 H 0.000000 22 O 2.054077 0.000000 23 O 2.054081 2.304150 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.600319 -0.670721 1.469689 2 6 0 -0.600311 0.670651 1.469721 3 6 0 -0.723904 1.302373 0.098994 4 6 0 -2.040280 0.773286 -0.536321 5 6 0 -2.040283 -0.773239 -0.536372 6 6 0 -0.723925 -1.302377 0.098931 7 1 0 -0.522164 -1.309638 2.334650 8 1 0 -0.522146 1.309525 2.334712 9 1 0 -0.706908 2.408435 0.144686 10 1 0 -2.156601 1.165456 -1.560388 11 1 0 -2.901643 -1.155852 0.039366 12 1 0 -0.706954 -2.408441 0.144568 13 1 0 -2.156579 -1.165339 -1.560469 14 1 0 -2.901624 1.155863 0.039464 15 6 0 2.325407 0.000000 0.335048 16 6 0 0.427688 0.779347 -0.802605 17 6 0 0.427688 -0.779326 -0.802628 18 1 0 2.106996 0.000003 1.412251 19 1 0 0.404785 1.233789 -1.810802 20 1 0 0.404818 -1.233735 -1.810840 21 1 0 3.388315 -0.000009 0.058547 22 8 0 1.722457 1.152074 -0.283290 23 8 0 1.722436 -1.152076 -0.283271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270258 1.1691494 1.0616813 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134438504130 -1.267479218357 2.777309733560 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134438504130 -1.267479218357 2.777309733560 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134438504130 -1.267479218357 2.777309733560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134438504130 -1.267479218357 2.777309733560 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134423613239 1.267346503965 2.777370204796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.134423613239 1.267346503965 2.777370204796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.134423613239 1.267346503965 2.777370204796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134423613239 1.267346503965 2.777370204796 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367980642048 2.461128055176 0.187071571844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.367980642048 2.461128055176 0.187071571844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.367980642048 2.461128055176 0.187071571844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367980642048 2.461128055176 0.187071571844 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.855570680446 1.461298302017 -1.013499786270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.855570680446 1.461298302017 -1.013499786270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.855570680446 1.461298302017 -1.013499786270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.855570680446 1.461298302017 -1.013499786270 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.855576088002 -1.461210405644 -1.013596162303 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.855576088002 -1.461210405644 -1.013596162303 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.855576088002 -1.461210405644 -1.013596162303 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.855576088002 -1.461210405644 -1.013596162303 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.368019885656 -2.461136089461 0.186952519098 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.368019885656 -2.461136089461 0.186952519098 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.368019885656 -2.461136089461 0.186952519098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.368019885656 -2.461136089461 0.186952519098 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.986746850130 -2.474857356781 4.411849139187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.986746850130 -2.474857356781 4.411849139187 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.986713278139 2.474643410609 4.411966302207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.986713278139 2.474643410609 4.411966302207 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.335863043803 4.551282324043 0.273416938308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.335863043803 4.551282324043 0.273416938308 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.075385580292 2.202392179873 -2.948705957996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.075385580292 2.202392179873 -2.948705957996 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.483310525099 -2.184244336241 0.074390981993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.483310525099 -2.184244336241 0.074390981993 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.335949156344 -4.551294132034 0.273193950624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.335949156344 -4.551294132034 0.273193950624 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.075343612021 -2.202172042022 -2.948859025812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.075343612021 -2.202172042022 -2.948859025812 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483275011370 2.184263911046 0.074576175154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483275011370 2.184263911046 0.074576175154 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394382262268 0.000000278157 0.633148984417 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.394382262268 0.000000278157 0.633148984417 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.394382262268 0.000000278157 0.633148984417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394382262268 0.000000278157 0.633148984417 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808212943254 1.472752349610 -1.516703619839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.808212943254 1.472752349610 -1.516703619839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.808212943254 1.472752349610 -1.516703619839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808212943254 1.472752349610 -1.516703619839 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808213206931 -1.472712751113 -1.516747083540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.808213206931 -1.472712751113 -1.516747083540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.808213206931 -1.472712751113 -1.516747083540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808213206931 -1.472712751113 -1.516747083540 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.981645287858 0.000005910388 2.668767643939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 3.981645287858 0.000005910388 2.668767643939 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.764932468755 2.331523269016 -3.421919837836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.764932468755 2.331523269016 -3.421919837836 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.764995247144 -2.331421317301 -3.421991647429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.764995247144 -2.331421317301 -3.421991647429 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.402987286723 -0.000016549568 0.110637818947 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.402987286723 -0.000016549568 0.110637818947 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.254971695551 2.177104520976 -0.535340493140 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.254971695551 2.177104520976 -0.535340493140 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.254971695551 2.177104520976 -0.535340493140 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.254971695551 2.177104520976 -0.535340493140 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.254932401090 -2.177107948116 -0.535304588343 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.254932401090 -2.177107948116 -0.535304588343 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.254932401090 -2.177107948116 -0.535304588343 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.254932401090 -2.177107948116 -0.535304588343 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4233927835 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= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=164758057. 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) = -500.580889045 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75289 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86887 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17351 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 4 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00021 0.00021 0.00100 -0.00005 0.00293 7 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 8 3PY 0.00008 0.00006 -0.00010 0.00043 0.00226 9 3PZ -0.00007 -0.00018 -0.00053 -0.00039 -0.00102 10 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 18 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 19 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S -0.00013 0.00026 0.00100 -0.00004 -0.00293 22 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 23 3PY 0.00006 -0.00008 0.00010 -0.00044 0.00226 24 3PZ 0.00001 -0.00020 -0.00053 -0.00039 0.00102 25 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 26 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 27 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 28 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 33 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 34 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00013 -0.00006 -0.00135 0.00344 -0.00607 37 3PX -0.00027 -0.00029 -0.00021 0.00181 -0.00276 38 3PY 0.00005 0.00015 0.00075 -0.00049 0.00163 39 3PZ -0.00012 -0.00023 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 47 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 48 2PX 0.00003 0.00002 0.00001 -0.00011 0.00014 49 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 51 3S -0.00073 -0.00037 0.00020 0.00045 -0.00042 52 3PX -0.00047 -0.00018 0.00024 0.00041 -0.00083 53 3PY 0.00007 -0.00009 -0.00011 0.00009 -0.00040 54 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 55 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 56 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00008 57 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 58 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 59 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 62 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 63 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 64 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 66 3S 0.00058 -0.00058 0.00020 0.00045 0.00042 67 3PX 0.00039 -0.00032 0.00024 0.00040 0.00083 68 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 69 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 71 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 72 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 73 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 74 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 77 2S -0.00005 0.00008 0.00020 -0.00024 -0.00047 78 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 79 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 80 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 81 3S -0.00014 -0.00001 -0.00135 0.00343 0.00608 82 3PX 0.00017 -0.00036 -0.00021 0.00181 0.00276 83 3PY 0.00000 -0.00016 -0.00075 0.00048 0.00163 84 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00020 85 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 86 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 87 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 88 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 89 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 90 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 91 7 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 92 2S 0.00000 0.00009 0.00000 0.00027 0.00062 93 8 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 94 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 95 9 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 96 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 97 10 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 98 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 100 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00002 -0.00006 -0.00021 0.00005 0.00002 103 13 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 104 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00005 0.00033 0.04861 -0.00070 0.00000 109 2PX -0.00003 -0.00017 -0.00070 0.00006 0.00000 110 2PY 0.00040 -0.00007 0.00000 0.00000 0.00018 111 2PZ -0.00003 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00047 -0.00290 -0.01442 0.00287 0.00000 113 3PX 0.00009 0.00056 0.00115 -0.00176 0.00000 114 3PY -0.00109 0.00018 0.00000 0.00000 0.00002 115 3PZ 0.00013 0.00078 0.00023 -0.00023 0.00000 116 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00007 0.00040 -0.00876 -0.00007 0.00000 118 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 120 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 121 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 -0.00001 -0.00021 0.70311 -0.70171 123 2S 0.00011 0.00012 -0.00042 0.03511 -0.03640 124 2PX 0.00027 0.00016 -0.00001 0.00037 -0.00025 125 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 126 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 127 3S -0.00170 -0.00085 0.00127 -0.01067 0.02556 128 3PX -0.00142 -0.00049 0.00063 0.00022 0.00001 129 3PY -0.00033 -0.00033 -0.00049 -0.00072 -0.00485 130 3PZ -0.00040 0.00001 0.00088 -0.00159 0.00470 131 4XX 0.00022 0.00010 0.00008 -0.00614 0.00584 132 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00576 133 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 134 4XY 0.00007 0.00006 -0.00004 0.00005 0.00001 135 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 136 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70136 0.70347 138 2S -0.00006 0.00015 -0.00042 0.03502 0.03648 139 2PX -0.00021 0.00023 -0.00001 0.00037 0.00025 140 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 141 2PZ -0.00009 0.00008 -0.00003 0.00039 0.00046 142 3S 0.00134 -0.00135 0.00127 -0.01061 -0.02559 143 3PX 0.00119 -0.00092 0.00063 0.00022 0.00000 144 3PY -0.00021 0.00042 0.00049 0.00073 -0.00485 145 3PZ 0.00038 -0.00012 0.00088 -0.00158 -0.00470 146 4XX -0.00017 0.00016 0.00008 -0.00612 -0.00586 147 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 148 4ZZ -0.00004 0.00003 -0.00008 -0.00606 -0.00570 149 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 150 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 151 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 152 18 H 1S 0.00002 0.00015 -0.00003 -0.00020 0.00000 153 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 155 2S 0.00001 0.00010 0.00024 0.00150 -0.00097 156 20 H 1S -0.00006 0.00009 0.00005 -0.00020 0.00013 157 2S 0.00002 0.00010 0.00024 0.00150 0.00097 158 21 H 1S 0.00003 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00002 0.00011 0.00232 0.00038 0.00000 160 22 O 1S 0.80540 0.58035 -0.00010 -0.00007 0.00018 161 2S 0.02083 0.01506 -0.00015 -0.00012 0.00066 162 2PX -0.00028 -0.00020 -0.00009 0.00008 -0.00006 163 2PY -0.00065 -0.00044 0.00002 0.00000 -0.00002 164 2PZ 0.00009 0.00008 -0.00005 0.00006 0.00001 165 3S 0.01066 0.00766 0.00201 0.00123 -0.00548 166 3PX -0.00038 -0.00012 0.00064 -0.00060 0.00151 167 3PY -0.00027 -0.00036 -0.00003 0.00034 0.00063 168 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00001 169 4XX -0.00668 -0.00479 -0.00025 -0.00036 0.00055 170 4YY -0.00668 -0.00488 -0.00052 -0.00004 0.00048 171 4ZZ -0.00666 -0.00479 -0.00010 -0.00017 0.00041 172 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 173 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 174 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 175 23 O 1S -0.58035 0.80540 -0.00010 -0.00007 -0.00018 176 2S -0.01499 0.02088 -0.00015 -0.00012 -0.00066 177 2PX 0.00020 -0.00028 -0.00009 0.00008 0.00006 178 2PY -0.00047 0.00063 -0.00002 0.00000 -0.00002 179 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 180 3S -0.00769 0.01064 0.00201 0.00121 0.00549 181 3PX 0.00033 -0.00024 0.00064 -0.00060 -0.00151 182 3PY -0.00014 0.00043 0.00003 -0.00034 0.00063 183 3PZ 0.00007 -0.00007 0.00033 -0.00035 -0.00001 184 4XX 0.00482 -0.00666 -0.00025 -0.00036 -0.00056 185 4YY 0.00479 -0.00674 -0.00052 -0.00004 -0.00048 186 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0.00004 -0.00003 -0.00014 16 2 C 1S 0.00788 0.00820 -0.00114 0.00093 0.70179 17 2S 0.00022 0.00019 -0.00037 0.00049 0.03497 18 2PX -0.00004 -0.00003 0.00005 0.00000 0.00008 19 2PY -0.00007 0.00000 0.00009 0.00004 0.00011 20 2PZ -0.00024 0.00001 0.00011 -0.00014 -0.00031 21 3S 0.01082 0.00318 0.00054 -0.00294 -0.00753 22 3PX -0.00054 -0.00005 -0.00013 0.00025 -0.00015 23 3PY -0.00115 0.00057 -0.00034 0.00151 -0.00037 24 3PZ -0.00628 -0.00143 -0.00060 0.00138 0.00132 25 4XX -0.00013 -0.00022 -0.00009 0.00009 -0.00663 26 4YY -0.00011 -0.00011 -0.00008 0.00013 -0.00651 27 4ZZ -0.00008 -0.00020 -0.00007 0.00007 -0.00655 28 4XY 0.00002 0.00003 0.00004 -0.00005 0.00001 29 4XZ 0.00002 0.00000 0.00008 -0.00008 0.00004 30 4YZ 0.00012 0.00017 -0.00004 -0.00003 0.00014 31 3 C 1S 0.70508 0.69958 -0.01227 0.01206 -0.00836 32 2S 0.03807 0.03536 -0.00074 0.00073 -0.00038 33 2PX -0.00011 -0.00001 0.00008 0.00011 -0.00003 34 2PY -0.00083 -0.00022 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 0.00001 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0.00732 121 4YZ 0.01947 122 16 C 1S 1.99266 123 2S 0.69856 124 2PX 0.59776 125 2PY 0.70488 126 2PZ 0.70612 127 3S 0.49685 128 3PX 0.13695 129 3PY 0.23536 130 3PZ 0.25951 131 4XX 0.00475 132 4YY -0.00008 133 4ZZ 0.00621 134 4XY 0.01014 135 4XZ 0.01425 136 4YZ 0.00823 137 17 C 1S 1.99266 138 2S 0.69856 139 2PX 0.59777 140 2PY 0.70488 141 2PZ 0.70611 142 3S 0.49685 143 3PX 0.13695 144 3PY 0.23536 145 3PZ 0.25951 146 4XX 0.00475 147 4YY -0.00008 148 4ZZ 0.00622 149 4XY 0.01014 150 4XZ 0.01425 151 4YZ 0.00823 152 18 H 1S 0.53949 153 2S 0.32557 154 19 H 1S 0.53438 155 2S 0.32836 156 20 H 1S 0.53438 157 2S 0.32836 158 21 H 1S 0.53924 159 2S 0.31529 160 22 O 1S 1.99239 161 2S 0.89555 162 2PX 0.87877 163 2PY 0.95693 164 2PZ 1.06413 165 3S 1.03000 166 3PX 0.48974 167 3PY 0.57314 168 3PZ 0.63222 169 4XX 0.00533 170 4YY -0.00317 171 4ZZ -0.01073 172 4XY 0.00716 173 4XZ 0.00326 174 4YZ 0.00529 175 23 O 1S 1.99239 176 2S 0.89555 177 2PX 0.87877 178 2PY 0.95693 179 2PZ 1.06413 180 3S 1.03000 181 3PX 0.48975 182 3PY 0.57314 183 3PZ 0.63221 184 4XX 0.00533 185 4YY -0.00317 186 4ZZ -0.01073 187 4XY 0.00716 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947628 0.660055 -0.042523 -0.031480 -0.031765 0.358594 2 C 0.660055 4.947630 0.358595 -0.031766 -0.031480 -0.042523 3 C -0.042523 0.358595 5.078235 0.324316 -0.043305 0.006092 4 C -0.031480 -0.031766 0.324316 5.119568 0.350663 -0.043306 5 C -0.031765 -0.031480 -0.043305 0.350663 5.119567 0.324318 6 C 0.358594 -0.042523 0.006092 -0.043306 0.324318 5.078231 7 H 0.369106 -0.046766 0.005174 -0.000074 0.003128 -0.044144 8 H -0.046766 0.369106 -0.044144 0.003128 -0.000074 0.005173 9 H 0.005950 -0.036216 0.369028 -0.035479 0.005142 0.000119 10 H 0.000989 0.005332 -0.035456 0.360642 -0.033265 0.001162 11 H -0.004830 0.002185 0.001584 -0.031501 0.365772 -0.025617 12 H -0.036216 0.005950 0.000119 0.005142 -0.035480 0.369029 13 H 0.005332 0.000989 0.001162 -0.033265 0.360643 -0.035457 14 H 0.002186 -0.004830 -0.025618 0.365772 -0.031501 0.001584 15 C -0.000448 -0.000448 -0.000434 -0.000067 -0.000067 -0.000433 16 C -0.027357 -0.026568 0.340648 -0.036239 -0.015262 -0.047075 17 C -0.026568 -0.027357 -0.047075 -0.015262 -0.036240 0.340650 18 H 0.001987 0.001988 0.002878 -0.000109 -0.000109 0.002878 19 H 0.000678 0.005473 -0.057028 0.000328 0.000281 0.002811 20 H 0.005473 0.000678 0.002812 0.000281 0.000328 -0.057028 21 H 0.000436 0.000436 -0.000393 0.000013 0.000013 -0.000393 22 O -0.001084 0.005852 -0.050859 0.002987 0.000216 0.000027 23 O 0.005853 -0.001085 0.000026 0.000216 0.002987 -0.050861 7 8 9 10 11 12 1 C 0.369106 -0.046766 0.005950 0.000989 -0.004830 -0.036216 2 C -0.046766 0.369106 -0.036216 0.005332 0.002185 0.005950 3 C 0.005174 -0.044144 0.369028 -0.035456 0.001584 0.000119 4 C -0.000074 0.003128 -0.035479 0.360642 -0.031501 0.005142 5 C 0.003128 -0.000074 0.005142 -0.033265 0.365772 -0.035480 6 C -0.044144 0.005173 0.000119 0.001162 -0.025617 0.369029 7 H 0.589128 -0.006060 -0.000128 0.000019 0.000595 -0.005898 8 H -0.006060 0.589128 -0.005898 -0.000189 -0.000019 -0.000128 9 H -0.000128 -0.005898 0.605002 -0.001911 -0.000131 0.000002 10 H 0.000019 -0.000189 -0.001911 0.608066 0.004491 -0.000145 11 H 0.000595 -0.000019 -0.000131 0.004491 0.590344 -0.002447 12 H -0.005898 -0.000128 0.000002 -0.000145 -0.002447 0.605002 13 H -0.000189 0.000019 -0.000145 -0.008949 -0.037342 -0.001910 14 H -0.000019 0.000596 -0.002446 -0.037342 -0.010915 -0.000131 15 C -0.000157 -0.000157 -0.000358 -0.000004 0.000002 -0.000357 16 C 0.000100 0.002318 -0.035643 -0.004650 0.000212 0.005011 17 C 0.002318 0.000100 0.005011 0.001407 0.003857 -0.035642 18 H 0.000419 0.000419 0.000106 -0.000003 0.000002 0.000106 19 H 0.000017 -0.000168 -0.003873 0.005100 0.000020 -0.000145 20 H -0.000168 0.000017 -0.000145 -0.000351 -0.000217 -0.003874 21 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 22 O -0.000030 0.000197 0.000563 0.000057 0.000001 -0.000059 23 O 0.000197 -0.000030 -0.000059 0.000001 -0.000063 0.000563 13 14 15 16 17 18 1 C 0.005332 0.002186 -0.000448 -0.027357 -0.026568 0.001987 2 C 0.000989 -0.004830 -0.000448 -0.026568 -0.027357 0.001988 3 C 0.001162 -0.025618 -0.000434 0.340648 -0.047075 0.002878 4 C -0.033265 0.365772 -0.000067 -0.036239 -0.015262 -0.000109 5 C 0.360643 -0.031501 -0.000067 -0.015262 -0.036240 -0.000109 6 C -0.035457 0.001584 -0.000433 -0.047075 0.340650 0.002878 7 H -0.000189 -0.000019 -0.000157 0.000100 0.002318 0.000419 8 H 0.000019 0.000596 -0.000157 0.002318 0.000100 0.000419 9 H -0.000145 -0.002446 -0.000358 -0.035643 0.005011 0.000106 10 H -0.008949 -0.037342 -0.000004 -0.004650 0.001407 -0.000003 11 H -0.037342 -0.010915 0.000002 0.000212 0.003857 0.000002 12 H -0.001910 -0.000131 -0.000357 0.005011 -0.035642 0.000106 13 H 0.608067 0.004491 -0.000004 0.001407 -0.004650 -0.000003 14 H 0.004491 0.590344 0.000002 0.003857 0.000212 0.000002 15 C -0.000004 0.000002 4.664986 -0.054767 -0.054768 0.353341 16 C 0.001407 0.003857 -0.054767 4.900736 0.324465 0.000781 17 C -0.004650 0.000212 -0.054768 0.324465 4.900739 0.000782 18 H -0.000003 0.000002 0.353341 0.000781 0.000782 0.656814 19 H -0.000351 -0.000217 0.006336 0.365941 -0.032268 -0.000474 20 H 0.005100 0.000020 0.006335 -0.032269 0.365940 -0.000474 21 H 0.000000 0.000000 0.363674 0.003501 0.003501 -0.058011 22 O 0.000001 -0.000063 0.254598 0.239125 -0.036114 -0.049125 23 O 0.000057 0.000001 0.254596 -0.036113 0.239124 -0.049127 19 20 21 22 23 1 C 0.000678 0.005473 0.000436 -0.001084 0.005853 2 C 0.005473 0.000678 0.000436 0.005852 -0.001085 3 C -0.057028 0.002812 -0.000393 -0.050859 0.000026 4 C 0.000328 0.000281 0.000013 0.002987 0.000216 5 C 0.000281 0.000328 0.000013 0.000216 0.002987 6 C 0.002811 -0.057028 -0.000393 0.000027 -0.050861 7 H 0.000017 -0.000168 -0.000003 -0.000030 0.000197 8 H -0.000168 0.000017 -0.000003 0.000197 -0.000030 9 H -0.003873 -0.000145 -0.000002 0.000563 -0.000059 10 H 0.005100 -0.000351 0.000000 0.000057 0.000001 11 H 0.000020 -0.000217 0.000000 0.000001 -0.000063 12 H -0.000145 -0.003874 -0.000002 -0.000059 0.000563 13 H -0.000351 0.005100 0.000000 0.000001 0.000057 14 H -0.000217 0.000020 0.000000 -0.000063 0.000001 15 C 0.006336 0.006335 0.363674 0.254598 0.254596 16 C 0.365941 -0.032269 0.003501 0.239125 -0.036113 17 C -0.032268 0.365940 0.003501 -0.036114 0.239124 18 H -0.000474 -0.000474 -0.058011 -0.049125 -0.049127 19 H 0.615801 -0.004907 0.000139 -0.042977 0.002221 20 H -0.004907 0.615802 0.000139 0.002221 -0.042977 21 H 0.000139 0.000139 0.608290 -0.033406 -0.033406 22 O -0.042977 0.002221 -0.033406 8.276389 -0.048524 23 O 0.002221 -0.042977 -0.033406 -0.048524 8.276397 Mulliken charges: 1 1 C -0.115229 2 C -0.115233 3 C -0.143835 4 C -0.274509 5 C -0.274510 6 C -0.143834 7 H 0.133436 8 H 0.133436 9 H 0.131513 10 H 0.134998 11 H 0.144016 12 H 0.131513 13 H 0.134998 14 H 0.144016 15 C 0.208598 16 C 0.127841 17 C 0.127840 18 H 0.134937 19 H 0.137262 20 H 0.137262 21 H 0.145475 22 O -0.519993 23 O -0.519995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018207 2 C 0.018203 3 C -0.012323 4 C 0.004504 5 C 0.004504 6 C -0.012321 15 C 0.489010 16 C 0.265103 17 C 0.265102 22 O -0.519993 23 O -0.519995 Electronic spatial extent (au): = 1341.4499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1966 Tot= 1.7177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= -0.0001 ZZZ= -1.9853 XYY= -6.9838 XXY= -0.0002 XXZ= 3.5928 XZZ= 5.4078 YZZ= 0.0001 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7439 YYYY= -449.8658 ZZZZ= -349.8599 XXXY= -0.0004 XXXZ= 5.3201 YYYX= 0.0005 YYYZ= -0.0004 ZZZX= -2.1397 ZZZY= 0.0001 XXYY= -251.3968 XXZZ= -221.3078 YYZZ= -127.8327 XXYZ= 0.0002 YYXZ= -1.2543 ZZXY= -0.0003 N-N= 6.734233927835D+02 E-N=-2.512065628140D+03 KE= 4.958027341288D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026985 2 O -19.143378 29.026830 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894945 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189002 15.889559 10 O -10.184175 15.875337 11 O -10.183340 15.888554 12 O -1.062299 2.255738 13 O -0.975050 2.721612 14 O -0.862055 1.367308 15 O -0.749316 1.503029 16 O -0.749017 1.588143 17 O -0.740854 1.500471 18 O -0.635642 1.702972 19 O -0.608709 1.633413 20 O -0.593041 1.371601 21 O -0.591996 1.505017 22 O -0.525716 0.966613 23 O -0.496554 1.162352 24 O -0.496076 1.535607 25 O -0.476914 1.404613 26 O -0.461078 1.153629 27 O -0.430349 1.516090 28 O -0.424519 1.176420 29 O -0.412460 1.269267 30 O -0.399823 1.305351 31 O -0.388166 1.491403 32 O -0.380016 1.268795 33 O -0.375241 1.496506 34 O -0.349135 1.575601 35 O -0.341694 1.546151 36 O -0.317051 2.237312 37 O -0.306494 1.454051 38 O -0.304426 1.567171 39 O -0.263318 1.625500 40 O -0.254037 2.189481 41 O -0.232297 1.765813 42 V 0.014652 1.386308 43 V 0.076409 0.914684 44 V 0.090377 1.350036 45 V 0.118449 0.915371 46 V 0.120944 1.817262 47 V 0.138024 1.108739 48 V 0.138627 1.076017 49 V 0.140896 1.175048 50 V 0.159235 1.440246 51 V 0.160339 1.268310 52 V 0.164349 1.640218 53 V 0.181108 1.309793 54 V 0.183457 1.195493 55 V 0.193299 1.293620 56 V 0.203018 1.864240 57 V 0.209771 1.606398 58 V 0.220322 1.616146 59 V 0.225136 1.274992 60 V 0.232672 2.130769 61 V 0.239157 1.404539 62 V 0.253658 1.723528 63 V 0.287098 2.017752 64 V 0.305838 2.090853 65 V 0.343195 1.933145 66 V 0.408033 2.410701 67 V 0.412390 1.918196 68 V 0.482746 1.607611 69 V 0.506958 2.122411 70 V 0.526590 1.946946 71 V 0.533429 1.863207 72 V 0.535196 2.535948 73 V 0.560567 2.158488 74 V 0.565131 2.150267 75 V 0.580683 1.931198 76 V 0.598616 2.466567 77 V 0.604584 2.211988 78 V 0.615488 2.524666 79 V 0.636346 2.137663 80 V 0.642308 2.751910 81 V 0.655597 2.567424 82 V 0.685630 2.595807 83 V 0.686646 2.198762 84 V 0.706731 2.309868 85 V 0.730991 2.093319 86 V 0.748715 2.239173 87 V 0.792505 2.422603 88 V 0.804223 2.459427 89 V 0.819108 2.390638 90 V 0.821388 2.792953 91 V 0.840747 2.596884 92 V 0.842288 2.616834 93 V 0.850296 2.702204 94 V 0.852733 2.619094 95 V 0.859691 2.396024 96 V 0.867689 2.727238 97 V 0.885343 2.435805 98 V 0.891054 2.855565 99 V 0.900763 2.620500 100 V 0.915171 2.574329 101 V 0.933402 2.636533 102 V 0.947345 2.710850 103 V 0.952838 2.742674 104 V 0.972259 2.646010 105 V 0.983413 2.472668 106 V 1.016670 2.588839 107 V 1.062583 2.431447 108 V 1.108949 2.953692 109 V 1.115769 2.582023 110 V 1.144389 2.617841 111 V 1.173011 2.460258 112 V 1.190631 2.700101 113 V 1.213619 2.298726 114 V 1.262721 2.376104 115 V 1.282977 2.652586 116 V 1.303548 2.449388 117 V 1.394128 2.986234 118 V 1.394241 2.855593 119 V 1.478135 2.625457 120 V 1.489911 2.640379 121 V 1.509256 2.693662 122 V 1.585383 2.838676 123 V 1.621981 2.816921 124 V 1.643413 2.805939 125 V 1.684787 2.915511 126 V 1.704427 2.920820 127 V 1.708143 3.022671 128 V 1.710745 3.001726 129 V 1.749012 3.081674 130 V 1.752895 3.012480 131 V 1.760333 3.012261 132 V 1.804251 3.119750 133 V 1.827234 3.129019 134 V 1.830311 3.007386 135 V 1.863303 3.133845 136 V 1.867578 3.529050 137 V 1.921850 3.403064 138 V 1.954413 3.383499 139 V 1.962553 3.270994 140 V 1.965894 3.687116 141 V 1.984667 3.646782 142 V 2.026459 3.626877 143 V 2.033225 3.577943 144 V 2.059640 3.697550 145 V 2.061256 3.435437 146 V 2.101088 3.471447 147 V 2.103515 3.448340 148 V 2.135381 3.676608 149 V 2.209532 3.849332 150 V 2.219998 3.608395 151 V 2.227673 3.693747 152 V 2.240456 3.931190 153 V 2.270751 3.666341 154 V 2.290143 3.603359 155 V 2.300673 3.686039 156 V 2.360653 3.795555 157 V 2.393667 3.832389 158 V 2.404776 3.767032 159 V 2.435907 3.868940 160 V 2.438750 3.878750 161 V 2.468038 3.905486 162 V 2.477892 3.933410 163 V 2.542282 4.019855 164 V 2.594182 4.087610 165 V 2.614509 4.250329 166 V 2.657462 4.208840 167 V 2.663082 4.129375 168 V 2.693782 4.168844 169 V 2.695749 4.199907 170 V 2.700901 4.188360 171 V 2.748109 4.372073 172 V 2.776005 4.305869 173 V 2.842174 4.448657 174 V 2.868866 4.656324 175 V 2.892165 4.605707 176 V 2.927126 4.640469 177 V 2.974185 4.520309 178 V 3.134823 5.056649 179 V 4.000834 10.711691 180 V 4.173513 10.585717 181 V 4.180509 10.210348 182 V 4.268644 10.215489 183 V 4.300147 10.339913 184 V 4.429669 10.541549 185 V 4.432001 10.746358 186 V 4.564374 10.571723 187 V 4.566313 10.657344 188 V 4.719087 11.136518 189 V 4.982370 11.915072 Total kinetic energy from orbitals= 4.958027341288D+02 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 0.000442500 0.003018187 -0.006774322 2 6 0.000444368 -0.003019023 -0.006774482 3 6 -0.001140347 0.001543286 -0.004366888 4 6 -0.008724632 0.008365426 -0.000682530 5 6 -0.008725594 -0.008364908 -0.000683528 6 6 -0.001139119 -0.001542209 -0.004367102 7 1 0.000525132 0.000149523 0.007337504 8 1 0.000525130 -0.000149548 0.007337923 9 1 0.000212162 -0.008753239 -0.001314446 10 1 0.001664041 -0.000834584 0.002905428 11 1 0.005076491 0.001275263 -0.003089808 12 1 0.000213002 0.008752984 -0.001313599 13 1 0.001663602 0.000834304 0.002905743 14 1 0.005076335 -0.001274882 -0.003089786 15 6 -0.020027596 -0.000000787 -0.023115989 16 6 0.013406724 0.006355239 0.003680530 17 6 0.013406167 -0.006356351 0.003682186 18 1 0.007758933 0.000000576 -0.001547382 19 1 -0.006647812 -0.005531718 0.005124836 20 1 -0.006648312 0.005531063 0.005124546 21 1 -0.001550754 0.000000081 0.008277602 22 8 0.002094628 -0.012019375 0.005372724 23 8 0.002094951 0.012020692 0.005370841 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115989 RMS 0.006489340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945249 RMS 0.002958305 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61201254D-03 EMin= 3.63940697D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204572 RMS(Int)= 0.00079933 Iteration 2 RMS(Cart)= 0.00077160 RMS(Int)= 0.00031596 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00159 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R7 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R9 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R10 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R11 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R12 2.93753 0.00090 0.00000 0.00464 0.00463 2.94217 R13 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R15 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R16 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R19 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R20 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R21 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R22 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R24 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R25 2.72871 -0.00600 0.00000 -0.01528 -0.01533 2.71338 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A7 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A8 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A9 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A10 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A12 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A13 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A14 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A15 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A16 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A17 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A18 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85834 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A21 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A22 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A23 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.87243 0.00144 0.00000 0.01369 0.01370 1.88612 A26 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A27 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A28 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A29 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A30 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.91523 0.00088 0.00000 0.00913 0.00885 1.92409 A33 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A34 1.87251 0.00105 0.00000 0.01729 0.01661 1.88913 A35 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A36 1.85504 0.00453 0.00000 0.02618 0.02585 1.88089 A37 1.91425 0.00012 0.00000 -0.00346 -0.00358 1.91067 A38 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A39 1.94886 0.00294 0.00000 0.03686 0.03675 1.98561 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A41 1.83188 -0.00147 0.00000 0.00240 0.00215 1.83404 A42 1.81349 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A44 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A45 1.94884 0.00294 0.00000 0.03686 0.03676 1.98560 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A47 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A48 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A49 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D3 3.14140 -0.00007 0.00000 0.00234 0.00226 -3.13953 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D6 3.12910 -0.00029 0.00000 -0.00532 -0.00539 3.12371 D7 0.98950 0.00082 0.00000 0.00797 0.00801 0.99750 D8 2.13551 -0.00098 0.00000 -0.00979 -0.00983 2.12568 D9 -0.01233 -0.00022 0.00000 -0.00746 -0.00753 -0.01985 D10 -2.15192 0.00089 0.00000 0.00584 0.00587 -2.14605 D11 1.00627 0.00105 0.00000 0.00763 0.00768 1.01395 D12 -3.12908 0.00028 0.00000 0.00530 0.00537 -3.12371 D13 -0.98949 -0.00082 0.00000 -0.00799 -0.00802 -0.99750 D14 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D15 0.01233 0.00022 0.00000 0.00745 0.00752 0.01985 D16 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D17 -0.95549 -0.00018 0.00000 -0.00516 -0.00521 -0.96070 D18 -3.09395 0.00029 0.00000 0.00642 0.00624 -3.08770 D19 1.15808 0.00044 0.00000 0.00525 0.00512 1.16320 D20 -3.10879 -0.00081 0.00000 -0.01124 -0.01112 -3.11991 D21 1.03593 -0.00034 0.00000 0.00034 0.00034 1.03628 D22 -0.99523 -0.00019 0.00000 -0.00083 -0.00078 -0.99601 D23 1.07407 -0.00014 0.00000 0.00586 0.00608 1.08015 D24 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D25 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07913 D26 0.93849 0.00086 0.00000 0.00919 0.00915 0.94763 D27 -3.11079 -0.00161 0.00000 -0.06356 -0.06291 3.10948 D28 -1.08458 0.00085 0.00000 -0.01339 -0.01353 -1.09811 D29 -1.07153 -0.00100 0.00000 -0.01072 -0.01087 -1.08240 D30 1.16237 -0.00346 0.00000 -0.08348 -0.08293 1.07945 D31 -3.09460 -0.00101 0.00000 -0.03330 -0.03354 -3.12814 D32 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D33 -0.95247 -0.00202 0.00000 -0.06751 -0.06693 -1.01939 D34 1.07375 0.00043 0.00000 -0.01733 -0.01754 1.05620 D35 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D36 2.10274 0.00001 0.00000 0.00347 0.00341 2.10615 D37 -2.13351 0.00110 0.00000 0.01923 0.01922 -2.11429 D38 2.13356 -0.00110 0.00000 -0.01924 -0.01923 2.11433 D39 -2.04691 -0.00109 0.00000 -0.01576 -0.01581 -2.06272 D40 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D41 -2.10269 -0.00001 0.00000 -0.00347 -0.00341 -2.10611 D42 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D43 2.04696 0.00109 0.00000 0.01576 0.01581 2.06277 D44 0.95546 0.00018 0.00000 0.00517 0.00522 0.96068 D45 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D46 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08017 D47 -1.15812 -0.00044 0.00000 -0.00524 -0.00511 -1.16323 D48 0.99520 0.00019 0.00000 0.00083 0.00078 0.99598 D49 3.09552 -0.00048 0.00000 -0.01626 -0.01641 3.07911 D50 3.09391 -0.00029 0.00000 -0.00642 -0.00624 3.08767 D51 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D52 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04683 D53 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94767 D54 3.11076 0.00161 0.00000 0.06357 0.06291 -3.10952 D55 1.08454 -0.00085 0.00000 0.01339 0.01352 1.09807 D56 1.07150 0.00100 0.00000 0.01072 0.01087 1.08237 D57 -1.16240 0.00346 0.00000 0.08347 0.08293 -1.07948 D58 3.09457 0.00101 0.00000 0.03329 0.03354 3.12811 D59 -3.09685 -0.00044 0.00000 -0.00524 -0.00513 -3.10198 D60 0.95243 0.00202 0.00000 0.06751 0.06693 1.01936 D61 -1.07378 -0.00043 0.00000 0.01733 0.01754 -1.05624 D62 -1.64394 -0.00379 0.00000 -0.04784 -0.04800 -1.69194 D63 2.42475 0.00415 0.00000 0.02294 0.02335 2.44810 D64 0.42583 0.00030 0.00000 -0.01731 -0.01715 0.40869 D65 1.64398 0.00379 0.00000 0.04783 0.04799 1.69197 D66 -2.42472 -0.00415 0.00000 -0.02294 -0.02335 -2.44807 D67 -0.42581 -0.00030 0.00000 0.01731 0.01714 -0.40866 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D69 2.21235 -0.00402 0.00000 -0.07970 -0.07935 2.13300 D70 -2.09588 -0.00271 0.00000 -0.04310 -0.04297 -2.13885 D71 -2.21229 0.00402 0.00000 0.07969 0.07935 -2.13295 D72 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D73 1.97499 0.00132 0.00000 0.03659 0.03638 2.01137 D74 2.09594 0.00271 0.00000 0.04309 0.04296 2.13890 D75 -1.97492 -0.00132 0.00000 -0.03660 -0.03639 -2.01130 D76 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D77 1.81338 0.00154 0.00000 0.03115 0.03126 1.84464 D78 -0.25939 0.00073 0.00000 0.01459 0.01432 -0.24507 D79 -2.35868 0.00077 0.00000 0.02824 0.02901 -2.32966 D80 -1.81344 -0.00154 0.00000 -0.03115 -0.03126 -1.84469 D81 0.25932 -0.00073 0.00000 -0.01458 -0.01431 0.24501 D82 2.35861 -0.00077 0.00000 -0.02823 -0.02900 2.32961 Item Value Threshold Converged? Maximum Force 0.013945 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178880 0.001800 NO RMS Displacement 0.032083 0.001200 NO Predicted change in Energy=-4.146880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621959 -0.667978 1.485427 2 6 0 -0.621944 0.667903 1.485459 3 6 0 -0.729499 1.291105 0.110498 4 6 0 -2.041669 0.777056 -0.551311 5 6 0 -2.041674 -0.777008 -0.551362 6 6 0 -0.729520 -1.291111 0.110435 7 1 0 -0.554342 -1.290417 2.373434 8 1 0 -0.554315 1.290297 2.373497 9 1 0 -0.708590 2.383644 0.145848 10 1 0 -2.119919 1.169567 -1.573584 11 1 0 -2.903237 -1.169696 -0.001176 12 1 0 -0.708633 -2.383652 0.145733 13 1 0 -2.119904 -1.169449 -1.573663 14 1 0 -2.903216 1.169714 -0.001078 15 6 0 2.343631 0.000002 0.289899 16 6 0 0.435117 0.775077 -0.769020 17 6 0 0.435117 -0.775059 -0.769041 18 1 0 2.201655 0.000008 1.375088 19 1 0 0.349543 1.193921 -1.777619 20 1 0 0.349573 -1.193873 -1.777656 21 1 0 3.401484 -0.000003 0.015727 22 8 0 1.734631 1.148698 -0.285954 23 8 0 1.734615 -1.148695 -0.285940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 2.872630 2.485149 1.556928 0.000000 5 C 2.485153 2.872636 2.537115 1.554064 0.000000 6 C 1.513429 2.395829 2.582216 2.537116 1.556928 7 H 1.086536 2.151299 3.437415 3.878237 3.321171 8 H 2.151299 1.086536 2.269770 3.321165 3.878245 9 H 3.333823 2.178493 1.093310 2.200966 3.500419 10 H 3.870142 3.442867 2.187274 1.097829 2.200048 11 H 2.768743 3.284988 3.285293 2.198817 1.095080 12 H 2.178492 3.333822 3.674985 3.500419 2.200965 13 H 3.442868 3.870138 3.289977 2.200047 1.097829 14 H 3.284957 2.768720 2.179961 1.095080 2.198816 15 C 3.266528 3.266509 3.338152 4.532361 4.532368 16 C 2.877906 2.492295 1.547956 2.486337 2.931012 17 C 2.492288 2.877896 2.529616 2.931030 2.486339 18 H 2.903648 2.903614 3.443514 4.724470 4.724490 19 H 3.880457 3.445019 2.176870 2.719467 3.332594 20 H 3.445018 3.880460 3.302217 3.332645 2.719492 21 H 4.335239 4.335226 4.329084 5.527501 5.527503 22 O 3.462891 2.987058 2.499879 3.803810 4.247265 23 O 2.987017 3.462838 3.490222 4.247265 3.803808 6 7 8 9 10 6 C 0.000000 7 H 2.269770 0.000000 8 H 3.437414 2.580714 0.000000 9 H 3.674985 4.299379 2.486288 0.000000 10 H 3.289994 4.907291 4.247957 2.534221 0.000000 11 H 2.179963 3.342252 4.148261 4.179033 2.925441 12 H 1.093310 2.486287 4.299378 4.767296 4.192033 13 H 2.187270 4.247963 4.907289 4.192015 2.339016 14 H 3.285278 4.148224 3.342227 2.512288 1.756795 15 C 3.338179 3.795332 3.795303 3.875378 4.976316 16 C 2.529615 3.888485 3.334642 2.175440 2.707611 17 C 1.547957 3.334633 3.888472 3.481737 3.310146 18 H 3.443563 3.202720 3.202661 3.957560 5.360833 19 H 3.302198 4.921401 4.249472 2.496961 2.477997 20 H 2.176875 4.249463 4.921401 4.197405 3.424308 21 H 4.329103 4.782522 4.782499 4.753043 5.863420 22 O 3.490249 4.273293 3.511695 2.771440 4.063986 23 O 2.499872 3.511650 4.273229 4.316609 4.678653 11 12 13 14 15 11 H 0.000000 12 H 2.512281 0.000000 13 H 1.756794 2.534225 0.000000 14 H 2.339411 4.179014 2.925455 0.000000 15 C 5.383543 3.875423 4.976305 5.383520 0.000000 16 C 3.939078 3.481739 3.310100 3.448180 2.316133 17 C 3.448183 2.175442 2.707599 3.939084 2.316138 18 H 5.415001 3.957641 5.360842 5.414957 1.094437 19 H 4.395795 4.197386 3.424220 3.706363 3.110700 20 H 3.706378 2.496958 2.478009 4.395840 3.110689 21 H 6.412330 4.753077 5.863402 6.412314 1.092806 22 O 5.192867 4.316641 4.678615 4.646636 1.421966 23 O 4.646634 2.771448 4.063985 5.192846 1.421969 16 17 18 19 20 16 C 0.000000 17 C 1.550136 0.000000 18 H 2.884196 2.884211 0.000000 19 H 1.095457 2.213918 3.846467 0.000000 20 H 2.213917 1.095457 3.846473 2.387794 0.000000 21 H 3.164792 3.164791 1.813133 3.735758 3.735734 22 O 1.435856 2.371276 2.072839 2.036069 3.103417 23 O 2.371278 1.435857 2.072838 3.103446 2.036074 21 22 23 21 H 0.000000 22 O 2.046686 0.000000 23 O 2.046692 2.297393 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.631368 -0.667980 1.479317 2 6 0 -0.631352 0.667900 1.479352 3 6 0 -0.730733 1.291106 0.103778 4 6 0 -2.038947 0.777060 -0.565819 5 6 0 -2.038953 -0.777004 -0.565873 6 6 0 -0.730757 -1.291111 0.103709 7 1 0 -0.569032 -1.290421 2.367710 8 1 0 -0.569001 1.290293 2.367778 9 1 0 -0.710034 2.383644 0.139254 10 1 0 -2.111120 1.169572 -1.588538 11 1 0 -2.903772 -1.169693 -0.020818 12 1 0 -0.710081 -2.383652 0.139129 13 1 0 -2.111107 -1.169443 -1.588621 14 1 0 -2.903749 1.169718 -0.020716 15 6 0 2.341274 -0.000001 0.301438 16 6 0 0.439089 0.775078 -0.768804 17 6 0 0.439088 -0.775058 -0.768828 18 1 0 2.192852 0.000002 1.385764 19 1 0 0.359512 1.193924 -1.777893 20 1 0 0.359539 -1.193870 -1.777934 21 1 0 3.400739 -0.000007 0.033557 22 8 0 1.735710 1.148696 -0.278023 23 8 0 1.735691 -1.148697 -0.278013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391929 1.1590121 1.0566821 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1479149066 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= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003124 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.585294537 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000052182 -0.003884550 -0.001276216 2 6 0.000052389 0.003884648 -0.001275900 3 6 -0.000114218 0.000417145 0.000885823 4 6 -0.000730548 0.001048845 -0.000625113 5 6 -0.000730802 -0.001048764 -0.000625623 6 6 -0.000113885 -0.000417013 0.000885814 7 1 0.000087105 0.001079459 0.000857579 8 1 0.000087049 -0.001079440 0.000857502 9 1 -0.000084631 0.000380030 -0.000025455 10 1 0.000553819 -0.000229067 0.000030857 11 1 0.000693167 0.000213385 0.000187345 12 1 -0.000084482 -0.000380067 -0.000025524 13 1 0.000553622 0.000229049 0.000030883 14 1 0.000693035 -0.000213456 0.000187204 15 6 -0.007298056 -0.000000477 -0.008429822 16 6 0.005339978 0.002323056 0.001614628 17 6 0.005339996 -0.002323091 0.001615456 18 1 0.002039615 -0.000000010 0.002533106 19 1 -0.001180552 -0.000409167 -0.000774869 20 1 -0.001180690 0.000408957 -0.000774842 21 1 0.002176797 -0.000000209 0.002023184 22 8 -0.003075675 -0.005433228 0.001062287 23 8 -0.003075215 0.005433967 0.001061696 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429822 RMS 0.002241618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066920 RMS 0.000916465 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3729D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08807834D-04 EMin= 3.65913232D-03 Quartic linear search produced a step of 0.16915. Iteration 1 RMS(Cart)= 0.00719032 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R7 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R10 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R11 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R12 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R13 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R14 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R19 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R21 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93186 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A3 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A6 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A8 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A9 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A11 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A12 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A13 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A14 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A15 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A16 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A17 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A18 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A21 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A22 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A23 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A26 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A27 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A28 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A29 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.95449 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 A32 1.92409 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A34 1.88913 0.00061 0.00281 0.00615 0.00878 1.89790 A35 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A36 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98572 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A45 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98571 A46 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A49 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 A50 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D3 -3.13953 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D6 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D7 0.99750 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D8 2.12568 0.00044 -0.00166 0.00703 0.00536 2.13104 D9 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D10 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D11 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D12 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D13 -0.99750 0.00044 -0.00136 0.00401 0.00266 -0.99485 D14 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13103 D15 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D16 2.14606 0.00042 -0.00099 0.00301 0.00201 2.14807 D17 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95599 D18 -3.08770 0.00032 0.00106 0.00673 0.00776 -3.07994 D19 1.16320 0.00021 0.00087 0.00399 0.00484 1.16804 D20 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D21 1.03628 0.00001 0.00006 0.00205 0.00212 1.03839 D22 -0.99601 -0.00011 -0.00013 -0.00069 -0.00081 -0.99682 D23 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D24 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D25 -3.07913 -0.00012 0.00278 -0.00177 0.00103 -3.07811 D26 0.94763 -0.00020 0.00155 -0.00413 -0.00259 0.94504 D27 3.10948 -0.00043 -0.01064 -0.00461 -0.01513 3.09435 D28 -1.09811 0.00033 -0.00229 0.00127 -0.00103 -1.09914 D29 -1.08240 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D30 1.07945 -0.00031 -0.01403 0.00011 -0.01382 1.06562 D31 -3.12814 0.00045 -0.00567 0.00600 0.00028 -3.12786 D32 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D33 -1.01939 -0.00024 -0.01132 0.00041 -0.01080 -1.03020 D34 1.05620 0.00053 -0.00297 0.00630 0.00330 1.05950 D35 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D36 2.10615 -0.00021 0.00058 -0.00320 -0.00264 2.10351 D37 -2.11429 0.00015 0.00325 0.00143 0.00468 -2.10962 D38 2.11433 -0.00015 -0.00325 -0.00144 -0.00469 2.10964 D39 -2.06272 -0.00036 -0.00267 -0.00464 -0.00732 -2.07005 D40 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D41 -2.10611 0.00021 -0.00058 0.00319 0.00263 -2.10348 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D43 2.06277 0.00036 0.00267 0.00462 0.00731 2.07008 D44 0.96068 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D45 3.11989 0.00004 0.00188 -0.00091 0.00094 3.12083 D46 -1.08017 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D47 -1.16323 -0.00021 -0.00087 -0.00399 -0.00483 -1.16806 D48 0.99598 0.00011 0.00013 0.00069 0.00082 0.99680 D49 3.07911 0.00012 -0.00278 0.00178 -0.00102 3.07809 D50 3.08767 -0.00032 -0.00106 -0.00673 -0.00776 3.07992 D51 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D52 1.04683 0.00000 -0.00297 -0.00096 -0.00394 1.04289 D53 -0.94767 0.00020 -0.00155 0.00414 0.00261 -0.94506 D54 -3.10952 0.00043 0.01064 0.00463 0.01515 -3.09437 D55 1.09807 -0.00033 0.00229 -0.00126 0.00104 1.09911 D56 1.08237 0.00008 0.00184 -0.00058 0.00129 1.08366 D57 -1.07948 0.00031 0.01403 -0.00010 0.01383 -1.06564 D58 3.12811 -0.00045 0.00567 -0.00598 -0.00027 3.12784 D59 -3.10198 0.00000 -0.00087 -0.00088 -0.00172 -3.10370 D60 1.01936 0.00024 0.01132 -0.00040 0.01082 1.03018 D61 -1.05624 -0.00053 0.00297 -0.00628 -0.00329 -1.05953 D62 -1.69194 -0.00109 -0.00812 -0.01015 -0.01833 -1.71027 D63 2.44810 0.00119 0.00395 0.00745 0.01151 2.45961 D64 0.40869 -0.00004 -0.00290 -0.00302 -0.00590 0.40279 D65 1.69197 0.00109 0.00812 0.01015 0.01833 1.71029 D66 -2.44807 -0.00119 -0.00395 -0.00746 -0.01152 -2.45959 D67 -0.40866 0.00004 0.00290 0.00301 0.00589 -0.40277 D68 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.13300 -0.00033 -0.01342 0.00084 -0.01251 2.12049 D70 -2.13885 0.00013 -0.00727 0.00746 0.00021 -2.13863 D71 -2.13295 0.00033 0.01342 -0.00086 0.01249 -2.12046 D72 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 2.01137 0.00046 0.00615 0.00661 0.01271 2.02408 D74 2.13890 -0.00013 0.00727 -0.00748 -0.00023 2.13867 D75 -2.01130 -0.00046 -0.00615 -0.00663 -0.01273 -2.02404 D76 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D77 1.84464 0.00018 0.00529 -0.00019 0.00511 1.84975 D78 -0.24507 0.00013 0.00242 0.00192 0.00429 -0.24077 D79 -2.32966 0.00029 0.00491 0.00169 0.00675 -2.32292 D80 -1.84469 -0.00018 -0.00529 0.00020 -0.00509 -1.84979 D81 0.24501 -0.00013 -0.00242 -0.00190 -0.00427 0.24074 D82 2.32961 -0.00029 -0.00491 -0.00167 -0.00673 2.32288 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029429 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621731 -0.669134 1.486669 2 6 0 -0.621722 0.669065 1.486701 3 6 0 -0.729140 1.294300 0.113816 4 6 0 -2.036989 0.778394 -0.554732 5 6 0 -2.036994 -0.778349 -0.554779 6 6 0 -0.729156 -1.294303 0.113754 7 1 0 -0.552825 -1.280497 2.383080 8 1 0 -0.552807 1.280384 2.383141 9 1 0 -0.709340 2.386720 0.147736 10 1 0 -2.104900 1.169495 -1.577647 11 1 0 -2.898443 -1.171662 -0.008031 12 1 0 -0.709370 -2.386725 0.147624 13 1 0 -2.104891 -1.169388 -1.577719 14 1 0 -2.898427 1.171678 -0.007947 15 6 0 2.334361 -0.000003 0.280351 16 6 0 0.433467 0.775750 -0.765934 17 6 0 0.433465 -0.775726 -0.765960 18 1 0 2.213458 -0.000009 1.371924 19 1 0 0.333983 1.187361 -1.776803 20 1 0 0.334000 -1.187301 -1.776846 21 1 0 3.397824 -0.000007 0.017911 22 8 0 1.726569 1.144034 -0.286329 23 8 0 1.726555 -1.144031 -0.286337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 2.874998 2.486440 1.556787 0.000000 5 C 2.486444 2.875003 2.540349 1.556743 0.000000 6 C 1.512373 2.398194 2.588603 2.540349 1.556787 7 H 1.087228 2.146866 3.436601 3.882334 3.329553 8 H 2.146866 1.087228 2.276208 3.329548 3.882340 9 H 3.337463 2.179643 1.093126 2.200643 3.503406 10 H 3.869157 3.441000 2.183882 1.097236 2.201128 11 H 2.769490 3.287241 3.286592 2.200841 1.093491 12 H 2.179643 3.337463 3.681233 3.503406 2.200643 13 H 3.441001 3.869156 3.289945 2.201128 1.097236 14 H 3.287219 2.769473 2.176160 1.093491 2.200840 15 C 3.262119 3.262109 3.329863 4.517960 4.517964 16 C 2.876691 2.489813 1.547420 2.479469 2.926258 17 C 2.489807 2.876686 2.531929 2.926269 2.479470 18 H 2.915337 2.915317 3.452094 4.731196 4.731208 19 H 3.874301 3.439834 2.171660 2.698559 3.313440 20 H 3.439833 3.874304 3.295939 3.313474 2.698574 21 H 4.331490 4.331483 4.326230 5.520057 5.520057 22 O 3.456243 2.980554 2.492630 3.790792 4.234622 23 O 2.980524 3.456209 3.483679 4.234622 3.790790 6 7 8 9 10 6 C 0.000000 7 H 2.276208 0.000000 8 H 3.436601 2.560881 0.000000 9 H 3.681233 4.297644 2.499103 0.000000 10 H 3.289956 4.909048 4.255482 2.531042 0.000000 11 H 2.176161 3.351295 4.151173 4.180732 2.928211 12 H 1.093126 2.499102 4.297644 4.773445 4.191750 13 H 2.183880 4.255488 4.909048 4.191738 2.338883 14 H 3.286581 4.151147 3.351276 2.508520 1.758877 15 C 3.329880 3.794334 3.794319 3.870161 4.952466 16 C 2.531929 3.888086 3.338273 2.176241 2.693923 17 C 1.547420 3.338266 3.888079 3.484524 3.299397 18 H 3.452124 3.211605 3.211571 3.967097 5.358724 19 H 3.295926 4.917456 4.254431 2.496164 2.447066 20 H 2.171663 4.254424 4.917458 4.191206 3.397411 21 H 4.326240 4.779258 4.779247 4.752065 5.847522 22 O 3.483696 4.266115 3.512865 2.768814 4.043304 23 O 2.492623 3.512831 4.266075 4.311405 4.658319 11 12 13 14 15 11 H 0.000000 12 H 2.508515 0.000000 13 H 1.758877 2.531046 0.000000 14 H 2.343340 4.180718 2.928220 0.000000 15 C 5.370119 3.870188 4.952458 5.370105 0.000000 16 C 3.932995 3.484525 3.299366 3.439887 2.304323 17 C 3.439888 2.176241 2.693914 3.932998 2.304326 18 H 5.422967 3.967146 5.358729 5.422938 1.098248 19 H 4.375170 4.191192 3.397353 3.684776 3.105355 20 H 3.684784 2.496161 2.447072 4.375200 3.105347 21 H 6.404406 4.752082 5.847509 6.404397 1.095367 22 O 5.179829 4.311424 4.658293 4.633449 1.413987 23 O 4.633446 2.768816 4.043302 5.179814 1.413988 16 17 18 19 20 16 C 0.000000 17 C 1.551476 0.000000 18 H 2.888010 2.888020 0.000000 19 H 1.095982 2.210296 3.854446 0.000000 20 H 2.210296 1.095982 3.854449 2.374662 0.000000 21 H 3.162851 3.162849 1.798909 3.744057 3.744040 22 O 1.427504 2.363820 2.072606 2.040266 3.097744 23 O 2.363821 1.427505 2.072604 3.097763 2.040270 21 22 23 21 H 0.000000 22 O 2.048045 0.000000 23 O 2.048047 2.288065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.629708 -0.669124 1.480683 2 6 0 -0.629699 0.669074 1.480705 3 6 0 -0.728900 1.294300 0.107198 4 6 0 -2.032725 0.778388 -0.569161 5 6 0 -2.032729 -0.778354 -0.569197 6 6 0 -0.728914 -1.294303 0.107155 7 1 0 -0.566167 -1.280480 2.377495 8 1 0 -0.566151 1.280401 2.377537 9 1 0 -0.709304 2.386721 0.141228 10 1 0 -2.094514 1.169482 -1.592467 11 1 0 -2.897434 -1.171664 -0.027611 12 1 0 -0.709331 -2.386725 0.141150 13 1 0 -2.094503 -1.169401 -1.592521 14 1 0 -2.897420 1.171676 -0.027543 15 6 0 2.333549 -0.000001 0.292072 16 6 0 0.438951 0.775744 -0.765575 17 6 0 0.438950 -0.775732 -0.765591 18 1 0 2.206117 0.000002 1.382901 19 1 0 0.345517 1.187348 -1.777025 20 1 0 0.345536 -1.187314 -1.777050 21 1 0 3.398564 -0.000006 0.036000 22 8 0 1.729159 1.144033 -0.278244 23 8 0 1.729147 -1.144033 -0.278235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387986 1.1642238 1.0614587 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1336978203 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000138 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.585670332 A.U. after 10 cycles NFock= 10 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 -0.000161215 -0.001030120 -0.000226046 2 6 -0.000160851 0.001030115 -0.000225991 3 6 -0.000287348 -0.000624173 0.000754554 4 6 0.000020299 -0.000312590 -0.000024904 5 6 0.000020300 0.000312620 -0.000024942 6 6 -0.000287240 0.000624164 0.000754583 7 1 0.000027272 0.000409668 -0.000182524 8 1 0.000027296 -0.000409700 -0.000182588 9 1 0.000008580 0.000486042 0.000036159 10 1 -0.000016183 -0.000056617 -0.000164600 11 1 -0.000461739 0.000083695 0.000175233 12 1 0.000008622 -0.000486013 0.000036128 13 1 -0.000016219 0.000056638 -0.000164552 14 1 -0.000461764 -0.000083669 0.000175112 15 6 0.000270748 -0.000000326 -0.000764583 16 6 0.001284832 0.001192524 0.000418193 17 6 0.001284876 -0.001192726 0.000418520 18 1 0.000104236 0.000000143 0.000759223 19 1 0.000100946 0.000153501 -0.000575772 20 1 0.000100852 -0.000153551 -0.000575680 21 1 0.000711210 0.000000015 -0.000119110 22 8 -0.001058856 -0.001004119 -0.000147910 23 8 -0.001058654 0.001004479 -0.000148504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284876 RMS 0.000528793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845676 RMS 0.000256555 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5716D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24330379D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07025 -0.07025 Iteration 1 RMS(Cart)= 0.00577184 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R10 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R11 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R12 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R15 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R16 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R17 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R18 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R21 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A3 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A6 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A7 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A8 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A9 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A11 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A15 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A16 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A17 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A18 1.86420 0.00004 0.00041 0.00052 0.00092 1.86512 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A21 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A22 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A23 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A26 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A27 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A28 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A29 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A33 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A34 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A35 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98572 0.00045 0.00001 0.00327 0.00328 1.98900 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A46 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A48 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D3 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00923 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D6 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D7 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99548 D8 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D9 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D10 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D11 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D12 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D13 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D14 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D15 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D16 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D17 -0.95599 0.00001 0.00033 -0.00029 0.00004 -0.95595 D18 -3.07994 0.00001 0.00055 0.00063 0.00118 -3.07876 D19 1.16804 -0.00013 0.00034 -0.00141 -0.00108 1.16696 D20 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D21 1.03839 0.00008 0.00015 0.00162 0.00177 1.04016 D22 -0.99682 -0.00006 -0.00006 -0.00042 -0.00048 -0.99730 D23 1.08105 0.00010 0.00006 0.00051 0.00058 1.08162 D24 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D25 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D26 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D27 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D28 -1.09914 0.00010 -0.00007 -0.00014 -0.00020 -1.09934 D29 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08367 D30 1.06562 0.00003 -0.00097 -0.00142 -0.00239 1.06323 D31 -3.12786 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D32 3.10368 -0.00004 0.00012 -0.00014 -0.00002 3.10365 D33 -1.03020 -0.00005 -0.00076 -0.00168 -0.00243 -1.03263 D34 1.05950 0.00012 0.00023 -0.00050 -0.00026 1.05925 D35 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D36 2.10351 0.00009 -0.00019 0.00132 0.00114 2.10464 D37 -2.10962 -0.00002 0.00033 0.00009 0.00042 -2.10919 D38 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D39 -2.07005 0.00011 -0.00051 0.00122 0.00071 -2.06934 D40 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D41 -2.10348 -0.00009 0.00018 -0.00134 -0.00115 -2.10463 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D43 2.07008 -0.00011 0.00051 -0.00124 -0.00072 2.06936 D44 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D45 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D46 -1.08106 -0.00010 -0.00006 -0.00050 -0.00057 -1.08163 D47 -1.16806 0.00013 -0.00034 0.00142 0.00109 -1.16698 D48 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D49 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D50 3.07992 -0.00001 -0.00054 -0.00062 -0.00117 3.07875 D51 -1.03841 -0.00008 -0.00015 -0.00162 -0.00176 -1.04017 D52 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D53 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D54 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D55 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09932 D56 1.08366 -0.00004 0.00009 -0.00010 -0.00001 1.08365 D57 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06325 D58 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D59 -3.10370 0.00004 -0.00012 0.00015 0.00003 -3.10367 D60 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D61 -1.05953 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D62 -1.71027 -0.00008 -0.00129 -0.01240 -0.01368 -1.72395 D63 2.45961 -0.00016 0.00081 -0.01123 -0.01042 2.44919 D64 0.40279 -0.00028 -0.00041 -0.01304 -0.01345 0.38934 D65 1.71029 0.00008 0.00129 0.01239 0.01367 1.72397 D66 -2.45959 0.00016 -0.00081 0.01123 0.01042 -2.44917 D67 -0.40277 0.00028 0.00041 0.01303 0.01344 -0.38933 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D69 2.12049 -0.00005 -0.00088 -0.00090 -0.00178 2.11871 D70 -2.13863 -0.00029 0.00001 -0.00289 -0.00288 -2.14151 D71 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.02408 -0.00024 0.00089 -0.00200 -0.00110 2.02298 D74 2.13867 0.00029 -0.00002 0.00288 0.00287 2.14154 D75 -2.02404 0.00024 -0.00089 0.00198 0.00109 -2.02295 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D77 1.84975 -0.00005 0.00036 0.00748 0.00784 1.85760 D78 -0.24077 0.00007 0.00030 0.00737 0.00768 -0.23310 D79 -2.32292 0.00017 0.00047 0.00923 0.00971 -2.31320 D80 -1.84979 0.00005 -0.00036 -0.00747 -0.00783 -1.85762 D81 0.24074 -0.00007 -0.00030 -0.00735 -0.00766 0.23307 D82 2.32288 -0.00017 -0.00047 -0.00922 -0.00970 2.31318 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045440 0.001800 NO RMS Displacement 0.005771 0.001200 NO Predicted change in Energy=-3.114332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627999 -0.669350 1.488043 2 6 0 -0.627990 0.669283 1.488075 3 6 0 -0.731604 1.294431 0.115930 4 6 0 -2.038578 0.778147 -0.556056 5 6 0 -2.038582 -0.778104 -0.556098 6 6 0 -0.731617 -1.294432 0.115870 7 1 0 -0.560114 -1.277905 2.385905 8 1 0 -0.560098 1.277795 2.385965 9 1 0 -0.712416 2.387503 0.150363 10 1 0 -2.103673 1.168236 -1.579680 11 1 0 -2.902949 -1.169676 -0.011724 12 1 0 -0.712440 -2.387506 0.150252 13 1 0 -2.103671 -1.168137 -1.579744 14 1 0 -2.902936 1.169694 -0.011652 15 6 0 2.342747 -0.000006 0.275214 16 6 0 0.435010 0.776507 -0.761878 17 6 0 0.435007 -0.776479 -0.761907 18 1 0 2.237503 -0.000018 1.369852 19 1 0 0.336343 1.187042 -1.774233 20 1 0 0.336352 -1.186974 -1.774280 21 1 0 3.404642 -0.000007 0.001261 22 8 0 1.727013 1.142976 -0.282906 23 8 0 1.727001 -1.142971 -0.282929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 2.874600 2.485976 1.557657 0.000000 5 C 2.485978 2.874603 2.540711 1.556251 0.000000 6 C 1.511398 2.397887 2.588863 2.540711 1.557657 7 H 1.086785 2.145285 3.434982 3.881796 3.330323 8 H 2.145285 1.086785 2.276565 3.330321 3.881800 9 H 3.337794 2.179192 1.093783 2.201763 3.504122 10 H 3.868497 3.440598 2.184856 1.097366 2.200044 11 H 2.770384 3.287340 3.286770 2.199420 1.093984 12 H 2.179192 3.337793 3.682147 3.504122 2.201763 13 H 3.440598 3.868496 3.289699 2.200044 1.097366 14 H 3.287326 2.770374 2.178651 1.093984 2.199419 15 C 3.277851 3.277843 3.339546 4.526868 4.526871 16 C 2.877957 2.490733 1.549122 2.482136 2.928792 17 C 2.490730 2.877952 2.533820 2.928798 2.482137 18 H 2.945009 2.944995 3.473257 4.753896 4.753905 19 H 3.875383 3.441027 2.173651 2.700259 3.314501 20 H 3.441026 3.875384 3.297088 3.314522 2.700269 21 H 4.349797 4.349791 4.335579 5.526732 5.526732 22 O 3.459316 2.984425 2.495356 3.793070 4.236140 23 O 2.984407 3.459292 3.484932 4.236139 3.793069 6 7 8 9 10 6 C 0.000000 7 H 2.276565 0.000000 8 H 3.434982 2.555700 0.000000 9 H 3.682147 4.296051 2.500513 0.000000 10 H 3.289705 4.908365 4.256873 2.532836 0.000000 11 H 2.178653 3.353985 4.150659 4.180697 2.926287 12 H 1.093783 2.500513 4.296051 4.775009 4.191837 13 H 2.184854 4.256875 4.908365 4.191830 2.336373 14 H 3.286762 4.150643 3.353974 2.511511 1.759981 15 C 3.339557 3.809808 3.809797 3.879408 4.957426 16 C 2.533821 3.888369 3.339228 2.178090 2.695768 17 C 1.549122 3.339223 3.888364 3.487061 3.300843 18 H 3.473277 3.239139 3.239115 3.986155 5.376837 19 H 3.297080 4.917961 4.256652 2.499014 2.447833 20 H 2.173653 4.256648 4.917961 4.192976 3.396852 21 H 4.335586 4.799878 4.799870 4.761575 5.848564 22 O 3.484944 4.267805 3.517374 2.772613 4.044307 23 O 2.495352 3.517353 4.267777 4.313090 4.658037 11 12 13 14 15 11 H 0.000000 12 H 2.511509 0.000000 13 H 1.759981 2.532838 0.000000 14 H 2.339370 4.180689 2.926293 0.000000 15 C 5.382173 3.879425 4.957422 5.382163 0.000000 16 C 3.936029 3.487062 3.300825 3.443736 2.306077 17 C 3.443738 2.178090 2.695763 3.936031 2.306079 18 H 5.449872 3.986188 5.376840 5.449853 1.099685 19 H 4.376478 4.192968 3.396816 3.687807 3.104025 20 H 3.687814 2.499013 2.447838 4.376497 3.104020 21 H 6.415138 4.761587 5.848556 6.415131 1.096664 22 O 5.182513 4.313103 4.658022 4.637965 1.413164 23 O 4.637963 2.772614 4.044306 5.182502 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552986 0.000000 18 H 2.897627 2.897634 0.000000 19 H 1.096876 2.211323 3.861190 0.000000 20 H 2.211323 1.096876 3.861192 2.374015 0.000000 21 H 3.162921 3.162920 1.798680 3.738438 3.738427 22 O 1.425827 2.362843 2.073317 2.039598 3.096255 23 O 2.362843 1.425828 2.073316 3.096268 2.039601 21 22 23 21 H 0.000000 22 O 2.049780 0.000000 23 O 2.049783 2.285947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.636762 -0.669334 1.480453 2 6 0 -0.636754 0.669299 1.480468 3 6 0 -0.730981 1.294430 0.107640 4 6 0 -2.033327 0.778137 -0.573265 5 6 0 -2.033330 -0.778113 -0.573288 6 6 0 -0.730991 -1.294432 0.107610 7 1 0 -0.575019 -1.277878 2.378765 8 1 0 -0.575006 1.277822 2.378794 9 1 0 -0.712029 2.387503 0.142190 10 1 0 -2.091420 1.168214 -1.597315 11 1 0 -2.901399 -1.169679 -0.034835 12 1 0 -0.712049 -2.387506 0.142135 13 1 0 -2.091415 -1.168158 -1.597351 14 1 0 -2.901389 1.169690 -0.034790 15 6 0 2.342210 -0.000001 0.287964 16 6 0 0.441611 0.776498 -0.762162 17 6 0 0.441609 -0.776488 -0.762173 18 1 0 2.229482 0.000000 1.381856 19 1 0 0.349870 1.187020 -1.775173 20 1 0 0.349881 -1.186995 -1.775192 21 1 0 3.405954 -0.000004 0.021281 22 8 0 1.730306 1.142973 -0.274368 23 8 0 1.730297 -1.142973 -0.274364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401217 1.1612030 1.0588840 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119269471 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= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.585701008 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000130936 -0.000139846 -0.000073793 2 6 0.000130903 0.000139900 -0.000073800 3 6 -0.000091162 0.000002567 0.000342763 4 6 0.000250191 -0.000136890 -0.000058883 5 6 0.000250210 0.000136903 -0.000059042 6 6 -0.000091150 -0.000002544 0.000342800 7 1 -0.000003269 0.000024560 -0.000076570 8 1 -0.000003261 -0.000024563 -0.000076590 9 1 -0.000005230 0.000089862 -0.000029053 10 1 -0.000038949 0.000046476 -0.000024520 11 1 -0.000019167 -0.000070077 0.000044352 12 1 -0.000005204 -0.000089860 -0.000029095 13 1 -0.000039014 -0.000046450 -0.000024524 14 1 -0.000019220 0.000070080 0.000044277 15 6 0.000235962 -0.000000154 0.000267554 16 6 0.000250559 0.000267886 -0.000239421 17 6 0.000250639 -0.000267939 -0.000239252 18 1 -0.000110112 0.000000031 0.000057598 19 1 0.000015805 0.000036043 -0.000066625 20 1 0.000015756 -0.000036128 -0.000066538 21 1 -0.000063269 -0.000000063 -0.000272910 22 8 -0.000521090 0.000200127 0.000155791 23 8 -0.000520864 -0.000199918 0.000155481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521090 RMS 0.000163638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389305 RMS 0.000088604 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2475D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21744 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37304 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00296600D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98054 0.03849 -0.01903 Iteration 1 RMS(Cart)= 0.00124820 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R7 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R10 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R11 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R12 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R14 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R18 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00113 -0.00136 2.69306 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A8 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A9 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A14 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A15 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A16 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A17 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A18 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A21 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A22 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A23 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A27 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A28 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A33 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A34 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A35 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A36 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87152 A43 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98692 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14150 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D3 3.14150 0.00004 0.00002 0.00002 0.00004 3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D6 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D7 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D8 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D9 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D10 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D11 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D12 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D13 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D14 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D15 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D16 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D17 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D18 -3.07876 0.00003 0.00012 0.00030 0.00043 -3.07834 D19 1.16696 0.00008 0.00011 0.00064 0.00076 1.16772 D20 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D21 1.04016 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D22 -0.99730 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D23 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D24 -1.04119 -0.00004 0.00004 -0.00034 -0.00029 -1.04148 D25 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D26 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D27 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D28 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09754 D29 -1.08367 0.00001 -0.00002 0.00010 0.00007 -1.08359 D30 1.06323 0.00004 -0.00022 0.00131 0.00110 1.06433 D31 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D32 3.10365 0.00000 0.00003 0.00021 0.00024 3.10390 D33 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D34 1.05925 0.00004 0.00007 0.00155 0.00162 1.06086 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D37 -2.10919 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D38 2.10921 0.00004 -0.00008 0.00057 0.00048 2.10970 D39 -2.06934 -0.00001 -0.00015 0.00027 0.00011 -2.06922 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D41 -2.10463 0.00005 0.00007 0.00029 0.00037 -2.10426 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 2.06936 0.00001 0.00015 -0.00028 -0.00012 2.06924 D44 0.95594 -0.00009 -0.00009 -0.00084 -0.00092 0.95501 D45 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D46 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D47 -1.16698 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D48 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D49 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D50 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D51 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03968 D52 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D53 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D54 -3.09198 -0.00004 0.00024 -0.00169 -0.00144 -3.09343 D55 1.09932 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D56 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D57 -1.06325 -0.00004 0.00022 -0.00131 -0.00109 -1.06434 D58 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12661 D59 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D60 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D61 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D62 -1.72395 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 D63 2.44919 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D64 0.38934 -0.00005 0.00015 -0.00550 -0.00536 0.38399 D65 1.72397 0.00001 0.00008 0.00562 0.00570 1.72967 D66 -2.44917 0.00016 -0.00042 0.00673 0.00631 -2.44286 D67 -0.38933 0.00005 -0.00015 0.00550 0.00535 -0.38398 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.11871 0.00011 -0.00020 0.00140 0.00120 2.11991 D70 -2.14151 0.00023 0.00006 0.00248 0.00254 -2.13897 D71 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 2.02298 0.00013 0.00026 0.00107 0.00133 2.02431 D74 2.14154 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D75 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02429 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.85760 -0.00004 -0.00006 0.00190 0.00184 1.85944 D78 -0.23310 0.00004 -0.00007 0.00327 0.00320 -0.22989 D79 -2.31320 -0.00002 -0.00006 0.00223 0.00217 -2.31103 D80 -1.85762 0.00004 0.00006 -0.00189 -0.00183 -1.85945 D81 0.23307 -0.00004 0.00007 -0.00326 -0.00319 0.22988 D82 2.31318 0.00002 0.00006 -0.00222 -0.00216 2.31101 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005752 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.992042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627071 -0.669417 1.487377 2 6 0 -0.627065 0.669352 1.487408 3 6 0 -0.732032 1.294665 0.115817 4 6 0 -2.038579 0.778085 -0.556430 5 6 0 -2.038583 -0.778043 -0.556470 6 6 0 -0.732043 -1.294665 0.115757 7 1 0 -0.558300 -1.277516 2.385313 8 1 0 -0.558288 1.277409 2.385372 9 1 0 -0.713100 2.387915 0.150142 10 1 0 -2.103874 1.168403 -1.580023 11 1 0 -2.903028 -1.169598 -0.011947 12 1 0 -0.713120 -2.387917 0.150031 13 1 0 -2.103876 -1.168309 -1.580083 14 1 0 -2.903017 1.169617 -0.011882 15 6 0 2.341901 -0.000008 0.276336 16 6 0 0.434804 0.776978 -0.762011 17 6 0 0.434801 -0.776948 -0.762042 18 1 0 2.239905 -0.000025 1.371548 19 1 0 0.337445 1.188099 -1.774459 20 1 0 0.337448 -1.188026 -1.774508 21 1 0 3.402872 -0.000008 -0.001782 22 8 0 1.724880 1.143306 -0.279894 23 8 0 1.724870 -1.143302 -0.279928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.397876 1.511058 0.000000 4 C 2.874850 2.486257 1.557509 0.000000 5 C 2.486258 2.874852 2.540701 1.556127 0.000000 6 C 1.511058 2.397876 2.589329 2.540701 1.557509 7 H 1.086648 2.145054 3.434663 3.882084 3.330886 8 H 2.145054 1.086648 2.276262 3.330884 3.882086 9 H 3.338094 2.179253 1.093953 2.201747 3.504211 10 H 3.868782 3.440807 2.184895 1.097431 2.200131 11 H 2.770944 3.287827 3.286660 2.199364 1.094113 12 H 2.179252 3.338094 3.682789 3.504211 2.201747 13 H 3.440808 3.868781 3.290025 2.200131 1.097431 14 H 3.287819 2.770938 2.178330 1.094113 2.199364 15 C 3.275595 3.275590 3.339312 4.526315 4.526317 16 C 2.877392 2.489786 1.549222 2.481912 2.928820 17 C 2.489784 2.877389 2.534505 2.928824 2.481913 18 H 2.946362 2.946354 3.476419 4.756887 4.756892 19 H 3.875594 3.440807 2.174461 2.701331 3.315829 20 H 3.440806 3.875595 3.298616 3.315842 2.701338 21 H 4.348120 4.348117 4.334448 5.524712 5.524713 22 O 3.455559 2.979871 2.493174 3.791237 4.234588 23 O 2.979859 3.455544 3.483771 4.234587 3.791236 6 7 8 9 10 6 C 0.000000 7 H 2.276262 0.000000 8 H 3.434663 2.554925 0.000000 9 H 3.682789 4.295967 2.500689 0.000000 10 H 3.290029 4.908688 4.257356 2.532772 0.000000 11 H 2.178330 3.355034 4.151239 4.180664 2.926390 12 H 1.093953 2.500689 4.295967 4.775831 4.192218 13 H 2.184894 4.257358 4.908687 4.192214 2.336711 14 H 3.286656 4.151229 3.355027 2.511223 1.760028 15 C 3.339319 3.806701 3.806694 3.879578 4.957436 16 C 2.534505 3.887525 3.338065 2.178261 2.695783 17 C 1.549221 3.338063 3.887521 3.487995 3.301266 18 H 3.476432 3.238773 3.238758 3.989276 5.380094 19 H 3.298611 4.917857 4.256114 2.499458 2.449129 20 H 2.174462 4.256112 4.917857 4.194673 3.398622 21 H 4.334452 4.798034 4.798029 4.760933 5.846391 22 O 3.483779 4.263405 3.512048 2.770871 4.043554 23 O 2.493171 3.512035 4.263388 4.312557 4.657629 11 12 13 14 15 11 H 0.000000 12 H 2.511221 0.000000 13 H 1.760027 2.532773 0.000000 14 H 2.339215 4.180659 2.926393 0.000000 15 C 5.381479 3.879589 4.957433 5.381473 0.000000 16 C 3.936099 3.487995 3.301254 3.443532 2.306272 17 C 3.443532 2.178261 2.695781 3.936100 2.306273 18 H 5.452679 3.989296 5.380097 5.452668 1.099951 19 H 4.377881 4.194668 3.398600 3.688850 3.104062 20 H 3.688854 2.499457 2.449132 4.377893 3.104059 21 H 6.413456 4.760940 5.846386 6.413452 1.096818 22 O 5.180623 4.312565 4.657620 4.635726 1.413250 23 O 4.635725 2.770871 4.043553 5.180616 1.413250 16 17 18 19 20 16 C 0.000000 17 C 1.553926 0.000000 18 H 2.900723 2.900727 0.000000 19 H 1.097064 2.212662 3.863722 0.000000 20 H 2.212662 1.097065 3.863724 2.376125 0.000000 21 H 3.160867 3.160867 1.799591 3.735080 3.735073 22 O 1.425106 2.363080 2.073576 2.039781 3.097410 23 O 2.363080 1.425106 2.073575 3.097418 2.039783 21 22 23 21 H 0.000000 22 O 2.049432 0.000000 23 O 2.049433 2.286608 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.633730 -0.669395 1.480109 2 6 0 -0.633726 0.669373 1.480119 3 6 0 -0.730902 1.294664 0.107944 4 6 0 -2.033608 0.778071 -0.571706 5 6 0 -2.033610 -0.778056 -0.571721 6 6 0 -0.730908 -1.294665 0.107925 7 1 0 -0.570059 -1.277480 2.378431 8 1 0 -0.570052 1.277445 2.378450 9 1 0 -0.712166 2.387915 0.142358 10 1 0 -2.093089 1.168373 -1.595660 11 1 0 -2.901132 -1.169604 -0.032111 12 1 0 -0.712178 -2.387917 0.142324 13 1 0 -2.093086 -1.168338 -1.595682 14 1 0 -2.901126 1.169611 -0.032083 15 6 0 2.342072 -0.000001 0.285942 16 6 0 0.440903 0.776966 -0.763233 17 6 0 0.440903 -0.776960 -0.763240 18 1 0 2.233856 0.000000 1.380557 19 1 0 0.349296 1.188070 -1.776225 20 1 0 0.349303 -1.188054 -1.776237 21 1 0 3.404606 -0.000003 0.013855 22 8 0 1.728219 1.143304 -0.273802 23 8 0 1.728213 -1.143304 -0.273800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400982 1.1621973 1.0594349 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015259729 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= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585707273 A.U. after 7 cycles NFock= 7 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 0.000024625 0.000092916 0.000003094 2 6 0.000024688 -0.000092885 0.000003061 3 6 -0.000076774 0.000025864 0.000002097 4 6 0.000059492 -0.000033982 0.000038982 5 6 0.000059487 0.000034000 0.000038892 6 6 -0.000076744 -0.000025827 0.000002100 7 1 0.000011777 -0.000043546 -0.000011512 8 1 0.000011784 0.000043531 -0.000011521 9 1 0.000004338 -0.000022010 -0.000017265 10 1 -0.000009979 0.000025431 0.000013929 11 1 0.000006996 -0.000023181 -0.000015959 12 1 0.000004344 0.000021999 -0.000017272 13 1 -0.000010010 -0.000025420 0.000013936 14 1 0.000006966 0.000023176 -0.000016007 15 6 0.000412534 -0.000000083 0.000182003 16 6 -0.000019502 -0.000047597 -0.000167078 17 6 -0.000019462 0.000047557 -0.000166974 18 1 -0.000072942 0.000000035 -0.000133014 19 1 0.000001123 -0.000042424 0.000021535 20 1 0.000001102 0.000042361 0.000021594 21 1 -0.000080937 -0.000000040 -0.000077734 22 8 -0.000131520 0.000128356 0.000146678 23 8 -0.000131385 -0.000128232 0.000146433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412534 RMS 0.000082401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132103 RMS 0.000032188 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4027D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23934 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39455 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32657395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39855 -0.35931 -0.06180 0.02256 Iteration 1 RMS(Cart)= 0.00120105 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R10 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R11 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R12 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R17 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A8 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A12 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A13 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A15 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A16 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A17 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A18 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A21 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A22 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A23 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A29 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A34 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A35 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D3 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D6 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D7 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D8 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D9 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D10 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D11 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D12 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D13 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D14 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D15 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D16 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D17 -0.95502 0.00001 0.00027 0.00004 0.00030 -0.95472 D18 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D19 1.16772 0.00002 0.00015 0.00033 0.00048 1.16819 D20 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D22 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D23 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D24 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D25 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D26 0.94550 0.00002 0.00023 0.00024 0.00047 0.94596 D27 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D28 -1.09754 0.00002 0.00073 0.00029 0.00102 -1.09651 D29 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D30 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D31 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D32 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D33 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D34 1.06086 0.00000 0.00056 0.00018 0.00074 1.06160 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D37 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D38 2.10970 0.00000 0.00028 -0.00022 0.00007 2.10976 D39 -2.06922 0.00000 0.00024 -0.00015 0.00009 -2.06913 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D44 0.95501 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D45 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D46 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D47 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D48 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99746 D49 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D50 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D51 -1.03968 0.00002 0.00018 0.00028 0.00045 -1.03922 D52 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D53 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D54 -3.09343 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D55 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D56 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D57 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D58 3.12661 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D59 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D60 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D61 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D62 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D63 2.44287 -0.00007 -0.00319 -0.00272 -0.00590 2.43697 D64 0.38399 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D65 1.72967 -0.00003 0.00240 0.00256 0.00495 1.73462 D66 -2.44286 0.00007 0.00318 0.00271 0.00590 -2.43696 D67 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D70 -2.13897 0.00006 0.00089 0.00044 0.00133 -2.13764 D71 -2.11990 -0.00002 -0.00069 0.00016 -0.00053 -2.12043 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D74 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D75 -2.02429 -0.00004 -0.00021 -0.00061 -0.00082 -2.02511 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D78 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D79 -2.31103 0.00003 0.00110 0.00218 0.00327 -2.30776 D80 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86240 D81 0.22988 -0.00003 -0.00148 -0.00209 -0.00357 0.22630 D82 2.31101 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008151 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.503878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627393 -0.669430 1.487168 2 6 0 -0.627388 0.669367 1.487199 3 6 0 -0.732751 1.294643 0.115739 4 6 0 -2.038941 0.778033 -0.556742 5 6 0 -2.038946 -0.777992 -0.556779 6 6 0 -0.732760 -1.294642 0.115680 7 1 0 -0.557831 -1.277658 2.384926 8 1 0 -0.557821 1.277553 2.384985 9 1 0 -0.713840 2.387932 0.149854 10 1 0 -2.104044 1.168597 -1.580271 11 1 0 -2.903522 -1.169720 -0.012506 12 1 0 -0.713856 -2.387933 0.149744 13 1 0 -2.104049 -1.168507 -1.580327 14 1 0 -2.903514 1.169739 -0.012448 15 6 0 2.343023 -0.000010 0.276605 16 6 0 0.434687 0.777037 -0.761515 17 6 0 0.434683 -0.777004 -0.761549 18 1 0 2.244218 -0.000031 1.371983 19 1 0 0.338425 1.188095 -1.774111 20 1 0 0.338423 -1.188017 -1.774164 21 1 0 3.402861 -0.000008 -0.005743 22 8 0 1.723646 1.143575 -0.277022 23 8 0 1.723638 -1.143569 -0.277066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338796 0.000000 3 C 2.397811 1.510951 0.000000 4 C 2.874923 2.486360 1.557321 0.000000 5 C 2.486360 2.874924 2.540520 1.556025 0.000000 6 C 1.510952 2.397812 2.589285 2.540520 1.557321 7 H 1.086623 2.145147 3.434609 3.882391 3.331215 8 H 2.145147 1.086623 2.276042 3.331215 3.882392 9 H 3.338165 2.179320 1.093985 2.201579 3.504043 10 H 3.868853 3.440802 2.184670 1.097448 2.200224 11 H 2.771295 3.288182 3.286605 2.199416 1.094155 12 H 2.179320 3.338165 3.682782 3.504043 2.201579 13 H 3.440802 3.868853 3.290016 2.200224 1.097448 14 H 3.288178 2.771292 2.178128 1.094155 2.199416 15 C 3.276730 3.276728 3.341016 4.527850 4.527851 16 C 2.876953 2.489239 1.549323 2.482090 2.928975 17 C 2.489238 2.876952 2.534612 2.928977 2.482090 18 H 2.950849 2.950845 3.480901 4.761388 4.761390 19 H 3.875454 3.440642 2.174927 2.702223 3.316518 20 H 3.440642 3.875455 3.298900 3.316523 2.702226 21 H 4.349696 4.349695 4.335224 5.524686 5.524686 22 O 3.453511 2.977366 2.492182 3.790637 4.234121 23 O 2.977361 3.453504 3.483249 4.234121 3.790636 6 7 8 9 10 6 C 0.000000 7 H 2.276042 0.000000 8 H 3.434609 2.555211 0.000000 9 H 3.682782 4.296096 2.500619 0.000000 10 H 3.290018 4.908944 4.257456 2.532347 0.000000 11 H 2.178129 3.355830 4.152037 4.180665 2.926564 12 H 1.093985 2.500619 4.296096 4.775866 4.192193 13 H 2.184670 4.257457 4.908944 4.192192 2.337104 14 H 3.286604 4.152033 3.355827 2.510977 1.759893 15 C 3.341019 3.806882 3.806879 3.881075 4.958834 16 C 2.534612 3.886767 3.337072 2.178231 2.696078 17 C 1.549323 3.337071 3.886765 3.488063 3.301637 18 H 3.480907 3.241891 3.241885 3.993254 5.384132 19 H 3.298898 4.917398 4.255507 2.499703 2.450227 20 H 2.174927 4.255506 4.917398 4.194820 3.399539 21 H 4.335225 4.799455 4.799453 4.761690 5.845578 22 O 3.483252 4.260689 3.508465 2.769835 4.043550 23 O 2.492180 3.508458 4.260681 4.312199 4.657855 11 12 13 14 15 11 H 0.000000 12 H 2.510977 0.000000 13 H 1.759893 2.532347 0.000000 14 H 2.339459 4.180663 2.926566 0.000000 15 C 5.383125 3.881080 4.958834 5.383123 0.000000 16 C 3.936308 3.488063 3.301632 3.443676 2.307215 17 C 3.443676 2.178231 2.696077 3.936308 2.307216 18 H 5.457490 3.993263 5.384134 5.457486 1.099825 19 H 4.378671 4.194817 3.399530 3.689711 3.104101 20 H 3.689712 2.499703 2.450229 4.378676 3.104100 21 H 6.413948 4.761693 5.845576 6.413947 1.096803 22 O 5.179960 4.312203 4.657851 4.634791 1.413477 23 O 4.634791 2.769835 4.043550 5.179957 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554041 0.000000 18 H 2.903455 2.903457 0.000000 19 H 1.097081 2.212727 3.865437 0.000000 20 H 2.212727 1.097081 3.865437 2.376111 0.000000 21 H 3.159912 3.159912 1.800163 3.732222 3.732218 22 O 1.424955 2.363221 2.073173 2.040122 3.097837 23 O 2.363221 1.424956 2.073173 3.097841 2.040122 21 22 23 21 H 0.000000 22 O 2.049667 0.000000 23 O 2.049668 2.287144 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632556 -0.669403 1.479908 2 6 0 -0.632554 0.669394 1.479912 3 6 0 -0.731206 1.294642 0.107941 4 6 0 -2.034089 0.778016 -0.570914 5 6 0 -2.034089 -0.778009 -0.570920 6 6 0 -0.731208 -1.294643 0.107932 7 1 0 -0.567386 -1.277613 2.378008 8 1 0 -0.567383 1.277598 2.378016 9 1 0 -0.712464 2.387933 0.142126 10 1 0 -2.094183 1.168559 -1.594757 11 1 0 -2.901317 -1.169728 -0.030876 12 1 0 -0.712469 -2.387933 0.142111 13 1 0 -2.094182 -1.168545 -1.594767 14 1 0 -2.901315 1.169731 -0.030865 15 6 0 2.343747 0.000000 0.283882 16 6 0 0.440512 0.777022 -0.763580 17 6 0 0.440512 -0.777019 -0.763583 18 1 0 2.239583 0.000000 1.378764 19 1 0 0.349206 1.188059 -1.776643 20 1 0 0.349209 -1.188052 -1.776648 21 1 0 3.404954 -0.000001 0.006723 22 8 0 1.727084 1.143572 -0.272792 23 8 0 1.727082 -1.143572 -0.272791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093481629 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000013780 0.000120047 0.000036111 2 6 0.000013809 -0.000120074 0.000036104 3 6 -0.000011669 0.000040293 -0.000100439 4 6 -0.000019785 0.000026142 0.000028277 5 6 -0.000019798 -0.000026129 0.000028255 6 6 -0.000011641 -0.000040265 -0.000100419 7 1 0.000004279 -0.000033201 0.000014009 8 1 0.000004281 0.000033205 0.000014021 9 1 0.000003064 -0.000042704 0.000003869 10 1 -0.000002776 -0.000002503 0.000007372 11 1 0.000014626 0.000007307 -0.000019024 12 1 0.000003066 0.000042708 0.000003874 13 1 -0.000002786 0.000002508 0.000007379 14 1 0.000014618 -0.000007304 -0.000019035 15 6 -0.000024444 -0.000000035 -0.000003665 16 6 -0.000043569 -0.000164774 -0.000032656 17 6 -0.000043558 0.000164737 -0.000032584 18 1 0.000027561 0.000000028 -0.000056153 19 1 -0.000001660 -0.000025201 0.000025545 20 1 -0.000001673 0.000025174 0.000025571 21 1 -0.000043890 -0.000000012 -0.000007415 22 8 0.000064058 0.000090851 0.000070568 23 8 0.000064104 -0.000090797 0.000070432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164774 RMS 0.000049772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110118 RMS 0.000021015 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1068D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53386400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34799 -0.40179 0.04208 0.01161 0.00011 Iteration 1 RMS(Cart)= 0.00072555 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R10 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R11 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A8 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A15 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A16 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A17 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A21 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A22 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A23 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D3 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D6 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D7 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D8 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D9 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D10 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D11 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D12 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D14 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D15 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D16 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D19 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D20 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D21 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D22 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D25 -3.07852 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D26 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D27 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D28 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D29 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D30 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D31 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D32 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D33 -1.03101 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D34 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D37 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D38 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D39 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.06914 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D44 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D45 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D46 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D47 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D48 0.99746 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D49 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D50 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D51 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D52 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D53 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D54 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D55 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D56 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D57 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D58 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D59 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D60 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D61 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D62 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D63 2.43697 -0.00001 -0.00159 -0.00148 -0.00308 2.43389 D64 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D65 1.73462 0.00003 0.00125 0.00187 0.00312 1.73774 D66 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D67 -0.37784 0.00001 0.00169 0.00129 0.00297 -0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00033 -2.13731 D71 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00084 0.00092 0.00176 1.86415 D78 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D79 -2.30776 0.00001 0.00091 0.00082 0.00173 -2.30603 D80 -1.86240 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D81 0.22630 -0.00001 -0.00098 -0.00080 -0.00179 0.22452 D82 2.30775 -0.00001 -0.00090 -0.00082 -0.00173 2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.108590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627713 -0.669405 1.487215 2 6 0 -0.627709 0.669343 1.487246 3 6 0 -0.733110 1.294556 0.115683 4 6 0 -2.039183 0.778010 -0.556953 5 6 0 -2.039188 -0.777970 -0.556988 6 6 0 -0.733117 -1.294555 0.115624 7 1 0 -0.557941 -1.277815 2.384866 8 1 0 -0.557933 1.277712 2.384925 9 1 0 -0.714138 2.387804 0.149768 10 1 0 -2.104140 1.168574 -1.580493 11 1 0 -2.903865 -1.169727 -0.012933 12 1 0 -0.714152 -2.387804 0.149659 13 1 0 -2.104146 -1.168486 -1.580547 14 1 0 -2.903858 1.169747 -0.012879 15 6 0 2.343568 -0.000011 0.276541 16 6 0 0.434697 0.776921 -0.761054 17 6 0 0.434692 -0.776887 -0.761089 18 1 0 2.247184 -0.000035 1.372054 19 1 0 0.338951 1.187847 -1.773727 20 1 0 0.338946 -1.187766 -1.773780 21 1 0 3.402705 -0.000008 -0.008253 22 8 0 1.723202 1.143827 -0.275596 23 8 0 1.723195 -1.143822 -0.275646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 2.771576 3.288404 3.286550 2.199388 1.094137 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.440945 3.868958 3.289911 2.200184 1.097449 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 3.277550 3.277549 3.341815 4.528636 4.528636 16 C 2.876681 2.489003 1.549318 2.482285 2.929067 17 C 2.489002 2.876680 2.534436 2.929067 2.482285 18 H 2.954040 2.954039 3.483760 4.764385 4.764386 19 H 3.875251 3.440526 2.174988 2.702597 3.316690 20 H 3.440526 3.875251 3.298682 3.316692 2.702598 21 H 4.350723 4.350722 4.335461 5.524539 5.524539 22 O 3.452843 2.976497 2.491844 3.790584 4.234155 23 O 2.976495 3.452841 3.483140 4.234154 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289912 4.909137 4.257605 2.532277 0.000000 11 H 2.178130 3.356261 4.152478 4.180598 2.926508 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.184630 4.257605 4.909137 4.192053 2.337060 14 H 3.286550 4.152477 3.356260 2.510974 1.759819 15 C 3.341816 3.807437 3.807436 3.881662 4.959463 16 C 2.534436 3.886398 3.336658 2.178155 2.696398 17 C 1.549318 3.336658 3.886397 3.487798 3.301804 18 H 3.483762 3.244571 3.244569 3.995646 5.386762 19 H 3.298681 4.917093 4.255216 2.499745 2.450797 20 H 2.174988 4.255215 4.917093 4.194487 3.399760 21 H 4.335461 4.800680 4.800679 4.761828 5.844901 22 O 3.483141 4.259816 3.507118 2.769303 4.043750 23 O 2.491844 3.507116 4.259813 4.312070 4.658143 11 12 13 14 15 11 H 0.000000 12 H 2.510974 0.000000 13 H 1.759819 2.532278 0.000000 14 H 2.339474 4.180598 2.926509 0.000000 15 C 5.384012 3.881663 4.959463 5.384011 0.000000 16 C 3.936384 3.487798 3.301803 3.443838 2.307384 17 C 3.443839 2.178155 2.696398 3.936384 2.307384 18 H 5.460740 3.995648 5.386762 5.460738 1.099744 19 H 4.378859 4.194487 3.399757 3.690084 3.103723 20 H 3.690085 2.499745 2.450798 4.378860 3.103723 21 H 6.414132 4.761829 5.844900 6.414131 1.096758 22 O 5.179892 4.312071 4.658142 4.634585 1.413533 23 O 4.634585 2.769303 4.043751 5.179891 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904982 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 1.424969 2.363282 2.073096 2.040217 3.097911 23 O 2.363283 1.424969 2.073096 3.097912 2.040217 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632222 -0.669376 1.479900 2 6 0 -0.632222 0.669373 1.479902 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -2.034367 0.777991 -0.570709 5 6 0 -2.034368 -0.777989 -0.570711 6 6 0 -0.731374 -1.294556 0.107857 7 1 0 -0.566539 -1.277766 2.377873 8 1 0 -0.566538 1.277761 2.377876 9 1 0 -0.712560 2.387804 0.142006 10 1 0 -2.094661 1.168532 -1.594543 11 1 0 -2.901514 -1.169736 -0.030593 12 1 0 -0.712561 -2.387804 0.142001 13 1 0 -2.094661 -1.168528 -1.594546 14 1 0 -2.901513 1.169738 -0.030590 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776903 -0.763538 18 1 0 2.243169 0.000000 1.377825 19 1 0 0.349285 1.187808 -1.776644 20 1 0 0.349286 -1.187805 -1.776646 21 1 0 3.404966 0.000000 0.002797 22 8 0 1.726696 1.143825 -0.272221 23 8 0 1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066118692 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000001416 0.000043765 0.000021319 2 6 0.000001437 -0.000043767 0.000021321 3 6 0.000002096 0.000024198 -0.000058766 4 6 -0.000011655 0.000031740 0.000011122 5 6 -0.000011659 -0.000031735 0.000011105 6 6 0.000002110 -0.000024185 -0.000058757 7 1 0.000001154 -0.000010990 0.000005535 8 1 0.000001154 0.000010991 0.000005535 9 1 0.000002367 -0.000015241 0.000005303 10 1 0.000003076 -0.000002706 0.000004399 11 1 0.000009777 0.000003289 -0.000003649 12 1 0.000002364 0.000015238 0.000005302 13 1 0.000003075 0.000002704 0.000004399 14 1 0.000009773 -0.000003290 -0.000003653 15 6 -0.000004452 -0.000000006 -0.000061577 16 6 -0.000055710 -0.000082388 -0.000014517 17 6 -0.000055703 0.000082382 -0.000014493 18 1 0.000010305 0.000000004 -0.000002753 19 1 -0.000008484 -0.000007028 0.000005078 20 1 -0.000008486 0.000007019 0.000005084 21 1 0.000015841 -0.000000009 0.000024746 22 8 0.000045092 -0.000011812 0.000043978 23 8 0.000045111 0.000011827 0.000043940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082388 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067064 RMS 0.000011627 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25841 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39447 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19942957D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13245 -0.03249 -0.19072 0.08485 0.00591 Iteration 1 RMS(Cart)= 0.00014823 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R10 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R11 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R12 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A8 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A15 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A16 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A17 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A21 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A22 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A23 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D6 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D7 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D9 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D10 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D11 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D12 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D13 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D15 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D16 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D17 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D18 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D19 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D22 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D27 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D28 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D29 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D30 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D31 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D32 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D33 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D34 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D37 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D38 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D39 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D44 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D45 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D46 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D47 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D48 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D49 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D50 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D51 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D52 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D53 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D54 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D55 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D56 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D57 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D58 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D59 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D60 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D61 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D62 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D63 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D64 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D65 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D66 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D67 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D80 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D81 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011708D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2596 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5384 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8075 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -176.3723 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -57.1495 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.971 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -59.7006 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.2163 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.098 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.8796 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.573 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9376 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1495 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 176.3907 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.3722 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.5406 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 59.7005 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 62.8135 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 62.068 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 179.098 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8496 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.0766 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) -60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -99.5654 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 139.4517 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 21.4784 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 99.5654 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -139.4517 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -21.4784 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4962 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 116.0453 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 122.4587 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0001 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -132.1256 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 132.1254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627713 -0.669405 1.487215 2 6 0 -0.627709 0.669343 1.487246 3 6 0 -0.733110 1.294556 0.115683 4 6 0 -2.039183 0.778010 -0.556953 5 6 0 -2.039188 -0.777970 -0.556988 6 6 0 -0.733117 -1.294555 0.115624 7 1 0 -0.557941 -1.277815 2.384866 8 1 0 -0.557933 1.277712 2.384925 9 1 0 -0.714138 2.387804 0.149768 10 1 0 -2.104140 1.168574 -1.580493 11 1 0 -2.903865 -1.169727 -0.012933 12 1 0 -0.714152 -2.387804 0.149659 13 1 0 -2.104146 -1.168486 -1.580547 14 1 0 -2.903858 1.169747 -0.012879 15 6 0 2.343568 -0.000011 0.276541 16 6 0 0.434697 0.776921 -0.761054 17 6 0 0.434692 -0.776887 -0.761089 18 1 0 2.247184 -0.000035 1.372054 19 1 0 0.338951 1.187847 -1.773727 20 1 0 0.338946 -1.187766 -1.773780 21 1 0 3.402705 -0.000008 -0.008253 22 8 0 1.723202 1.143827 -0.275596 23 8 0 1.723195 -1.143822 -0.275646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 2.771576 3.288404 3.286550 2.199388 1.094137 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.440945 3.868958 3.289911 2.200184 1.097449 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 3.277550 3.277549 3.341815 4.528636 4.528636 16 C 2.876681 2.489003 1.549318 2.482285 2.929067 17 C 2.489002 2.876680 2.534436 2.929067 2.482285 18 H 2.954040 2.954039 3.483760 4.764385 4.764386 19 H 3.875251 3.440526 2.174988 2.702597 3.316690 20 H 3.440526 3.875251 3.298682 3.316692 2.702598 21 H 4.350723 4.350722 4.335461 5.524539 5.524539 22 O 3.452843 2.976497 2.491844 3.790584 4.234155 23 O 2.976495 3.452841 3.483140 4.234154 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289912 4.909137 4.257605 2.532277 0.000000 11 H 2.178130 3.356261 4.152478 4.180598 2.926508 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.184630 4.257605 4.909137 4.192053 2.337060 14 H 3.286550 4.152477 3.356260 2.510974 1.759819 15 C 3.341816 3.807437 3.807436 3.881662 4.959463 16 C 2.534436 3.886398 3.336658 2.178155 2.696398 17 C 1.549318 3.336658 3.886397 3.487798 3.301804 18 H 3.483762 3.244571 3.244569 3.995646 5.386762 19 H 3.298681 4.917093 4.255216 2.499745 2.450797 20 H 2.174988 4.255215 4.917093 4.194487 3.399760 21 H 4.335461 4.800680 4.800679 4.761828 5.844901 22 O 3.483141 4.259816 3.507118 2.769303 4.043750 23 O 2.491844 3.507116 4.259813 4.312070 4.658143 11 12 13 14 15 11 H 0.000000 12 H 2.510974 0.000000 13 H 1.759819 2.532278 0.000000 14 H 2.339474 4.180598 2.926509 0.000000 15 C 5.384012 3.881663 4.959463 5.384011 0.000000 16 C 3.936384 3.487798 3.301803 3.443838 2.307384 17 C 3.443839 2.178155 2.696398 3.936384 2.307384 18 H 5.460740 3.995648 5.386762 5.460738 1.099744 19 H 4.378859 4.194487 3.399757 3.690084 3.103723 20 H 3.690085 2.499745 2.450798 4.378860 3.103723 21 H 6.414132 4.761829 5.844900 6.414131 1.096758 22 O 5.179892 4.312071 4.658142 4.634585 1.413533 23 O 4.634585 2.769303 4.043751 5.179891 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904982 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 1.424969 2.363282 2.073096 2.040217 3.097911 23 O 2.363283 1.424969 2.073096 3.097912 2.040217 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632222 -0.669376 1.479900 2 6 0 -0.632222 0.669373 1.479902 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -2.034367 0.777991 -0.570709 5 6 0 -2.034368 -0.777989 -0.570711 6 6 0 -0.731374 -1.294556 0.107857 7 1 0 -0.566539 -1.277766 2.377873 8 1 0 -0.566538 1.277761 2.377876 9 1 0 -0.712560 2.387804 0.142006 10 1 0 -2.094661 1.168532 -1.594543 11 1 0 -2.901514 -1.169736 -0.030593 12 1 0 -0.712561 -2.387804 0.142001 13 1 0 -2.094661 -1.168528 -1.594546 14 1 0 -2.901513 1.169738 -0.030590 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776903 -0.763538 18 1 0 2.243169 0.000000 1.377825 19 1 0 0.349285 1.187808 -1.776644 20 1 0 0.349286 -1.187805 -1.776646 21 1 0 3.404966 0.000000 0.002797 22 8 0 1.726696 1.143825 -0.272221 23 8 0 1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 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173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36458 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99223 47 2S 0.68010 48 2PX 0.69711 49 2PY 0.68298 50 2PZ 0.71298 51 3S 0.59657 52 3PX 0.29641 53 3PY 0.27492 54 3PZ 0.31778 55 4XX 0.00155 56 4YY -0.00242 57 4ZZ 0.00533 58 4XY 0.00710 59 4XZ 0.00687 60 4YZ 0.00696 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29641 68 3PY 0.27492 69 3PZ 0.31778 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00710 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99291 77 2S 0.68139 78 2PX 0.68370 79 2PY 0.72317 80 2PZ 0.69257 81 3S 0.58887 82 3PX 0.23186 83 3PY 0.29443 84 3PZ 0.23490 85 4XX -0.00571 86 4YY 0.01097 87 4ZZ -0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53063 92 2S 0.33829 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53121 98 2S 0.33292 99 11 H 1S 0.53091 100 2S 0.32221 101 12 H 1S 0.53453 102 2S 0.33361 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082385 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082385 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 14 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 17 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 20 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 23 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 -0.004543 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.002201 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001518 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.030269 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.367222 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.025572 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 0.000506 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 -0.000009 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000133 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 0.004279 -0.000157 11 H 0.000506 -0.000009 -0.000133 0.004279 0.583397 -0.002562 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.002562 0.606830 13 H -0.000170 0.000018 -0.000157 -0.008683 -0.036783 -0.001858 14 H -0.000009 0.000506 -0.002562 -0.036783 -0.009863 -0.000133 15 C -0.000082 -0.000082 -0.000365 -0.000008 0.000002 -0.000365 16 C 0.000063 0.002309 -0.037270 -0.005205 0.000220 0.005480 17 C 0.002309 0.000063 0.005480 0.001435 0.003783 -0.037270 18 H 0.000313 0.000313 0.000090 -0.000003 0.000001 0.000090 19 H 0.000019 -0.000173 -0.003932 0.006535 0.000020 -0.000193 20 H -0.000173 0.000019 -0.000193 -0.000441 -0.000230 -0.003932 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 23 O 0.000132 -0.000027 -0.000065 0.000001 -0.000061 0.000432 13 14 15 16 17 18 1 C 0.005205 0.002201 0.001171 -0.028431 -0.026687 0.001422 2 C 0.000968 -0.004543 0.001171 -0.026687 -0.028431 0.001422 3 C 0.001133 -0.025572 0.000408 0.343218 -0.048107 0.002649 4 C -0.032473 0.367222 -0.000047 -0.033795 -0.016249 -0.000086 5 C 0.360620 -0.030269 -0.000047 -0.016249 -0.033795 -0.000086 6 C -0.036319 0.001518 0.000408 -0.048107 0.343218 0.002649 7 H -0.000170 -0.000009 -0.000082 0.000063 0.002309 0.000313 8 H 0.000018 0.000506 -0.000082 0.002309 0.000063 0.000313 9 H -0.000157 -0.002562 -0.000365 -0.037270 0.005480 0.000090 10 H -0.008683 -0.036783 -0.000008 -0.005205 0.001435 -0.000003 11 H -0.036783 -0.009863 0.000002 0.000220 0.003783 0.000001 12 H -0.001858 -0.000133 -0.000365 0.005480 -0.037270 0.000090 13 H 0.605967 0.004279 -0.000008 0.001435 -0.005205 -0.000003 14 H 0.004279 0.583397 0.000002 0.003783 0.000220 0.000001 15 C -0.000008 0.000002 4.639607 -0.059602 -0.059602 0.358832 16 C 0.001435 0.003783 -0.059602 4.892630 0.331143 0.001235 17 C -0.005205 0.000220 -0.059602 0.331143 4.892630 0.001235 18 H -0.000003 0.000001 0.358832 0.001235 0.001235 0.673620 19 H -0.000441 -0.000230 0.006309 0.365726 -0.034798 -0.000527 20 H 0.006535 0.000020 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 -0.000061 0.264797 0.246287 -0.036361 -0.049626 23 O 0.000069 0.000001 0.264797 -0.036361 0.246287 -0.049626 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 -0.000935 0.005344 2 C 0.005960 0.000872 0.000368 0.005344 -0.000935 3 C -0.064674 0.002838 -0.000444 -0.049861 0.000024 4 C 0.000160 0.000491 0.000014 0.002811 0.000215 5 C 0.000491 0.000160 0.000014 0.000215 0.002811 6 C 0.002838 -0.064674 -0.000444 0.000024 -0.049861 7 H 0.000019 -0.000173 -0.000003 -0.000027 0.000132 8 H -0.000173 0.000019 -0.000003 0.000132 -0.000027 9 H -0.003932 -0.000193 -0.000004 0.000432 -0.000065 10 H 0.006535 -0.000441 0.000000 0.000069 0.000001 11 H 0.000020 -0.000230 0.000000 0.000001 -0.000061 12 H -0.000193 -0.003932 -0.000004 -0.000065 0.000432 13 H -0.000441 0.006535 0.000000 0.000001 0.000069 14 H -0.000230 0.000020 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 0.246287 -0.036361 17 C -0.034798 0.365726 0.003252 -0.036361 0.246287 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 -0.041649 0.002296 20 H -0.005568 0.627299 0.000260 0.002296 -0.041649 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O -0.041649 0.002296 -0.034084 8.247638 -0.048662 23 O 0.002296 -0.041649 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.276459 5 C -0.276459 6 C -0.147984 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.146875 12 H 0.131865 13 H 0.135870 14 H 0.146875 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138807 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066118692D+02 E-N=-2.515053752891D+03 KE= 4.960199763257D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642389 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084213 67 V 0.414580 2.306762 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520540 94 V 0.856024 2.398336 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718286 152 V 2.250939 3.954376 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763257D+02 1\1\GINC-CX1-141-14-2\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\01-Feb- 2018\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint\\Title Card Required\\0,1\C,-0.6277130063,-0.66 94053423,1.4872154793\C,-0.6277089292,0.6693434614,1.4872459961\C,-0.7 331097011,1.2945563445,0.1156830584\C,-2.0391832213,0.778009643,-0.556 9525598\C,-2.0391877158,-0.7779698451,-0.5569883441\C,-0.7331174834,-1 .2945550407,0.1156240089\H,-0.5579408509,-1.2778150964,2.3848662994\H, -0.5579330854,1.2777118379,2.384924572\H,-0.7141377998,2.3878036258,0. 1497675167\H,-2.1041401058,1.1685735721,-1.5804928198\H,-2.90386467,-1 .1697271,-0.0129334519\H,-0.7141521074,-2.3878039837,0.1496586655\H,-2 .1041463484,-1.1684862781,-1.5805466186\H,-2.9038576108,1.1697468516,- 0.0128791628\C,2.3435683714,-0.0000110902,0.2765413536\C,0.4346966235, 0.7769209539,-0.7610544926\C,0.434692363,-0.7768866481,-0.7610893416\H ,2.2471844159,-0.0000346125,1.3720537255\H,0.3389511737,1.1878467817,- 1.7737270096\H,0.3389458136,-1.1877664464,-1.7737804479\H,3.4027049734 ,-0.0000079736,-0.0082530135\O,1.7232024173,1.1438273682,-0.275596478\ O,1.723195484,-1.1438219832,-0.2756459349\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-500.5857096\RMSD=4.119e-09\RMSF=2.692e-05\Dipole=-0.659006 1,0.0000013,0.0376851\Quadrupole=-0.6949465,-1.3340651,2.0290115,-0.00 0034,1.4613208,-0.0000763\PG=C01 [X(C9H12O2)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 36 minutes 12.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 1 18:25:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=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,-0.6277130063,-0.6694053423,1.4872154793 C,0,-0.6277089292,0.6693434614,1.4872459961 C,0,-0.7331097011,1.2945563445,0.1156830584 C,0,-2.0391832213,0.778009643,-0.5569525598 C,0,-2.0391877158,-0.7779698451,-0.5569883441 C,0,-0.7331174834,-1.2945550407,0.1156240089 H,0,-0.5579408509,-1.2778150964,2.3848662994 H,0,-0.5579330854,1.2777118379,2.384924572 H,0,-0.7141377998,2.3878036258,0.1497675167 H,0,-2.1041401058,1.1685735721,-1.5804928198 H,0,-2.90386467,-1.1697271,-0.0129334519 H,0,-0.7141521074,-2.3878039837,0.1496586655 H,0,-2.1041463484,-1.1684862781,-1.5805466186 H,0,-2.9038576108,1.1697468516,-0.0128791628 C,0,2.3435683714,-0.0000110902,0.2765413536 C,0,0.4346966235,0.7769209539,-0.7610544926 C,0,0.434692363,-0.7768866481,-0.7610893416 H,0,2.2471844159,-0.0000346125,1.3720537255 H,0,0.3389511737,1.1878467817,-1.7737270096 H,0,0.3389458136,-1.1877664464,-1.7737804479 H,0,3.4027049734,-0.0000079736,-0.0082530135 O,0,1.7232024173,1.1438273682,-0.275596478 O,0,1.723195484,-1.1438219832,-0.2756459349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2596 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0766 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5384 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2239 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8463 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.98 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.98 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8463 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2239 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5384 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.8346 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0766 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8075 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 57.1264 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.2998 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.8761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.749 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.1264 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.2998 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -176.3723 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 66.9376 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 59.5406 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -57.1495 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.971 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -59.7006 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -176.3907 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 54.2163 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.2901 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -62.8136 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -62.0681 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -179.098 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 60.8196 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.5731 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.8796 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.8797 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -118.5473 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.573 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 118.5473 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.971 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.9376 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.1495 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 176.3907 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.3722 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.5406 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 59.7005 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -54.2164 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -177.2902 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) 62.8135 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 62.068 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -61.0058 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) 179.098 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.8496 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 59.0766 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) -60.8196 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -99.5654 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 139.4517 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 21.4784 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 99.5654 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -139.4517 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -21.4784 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.4962 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) -122.4586 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.496 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 116.0453 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) 122.4587 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -116.0452 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) 106.8077 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -12.8639 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -132.1256 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) -106.8078 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 12.8638 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 132.1254 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627713 -0.669405 1.487215 2 6 0 -0.627709 0.669343 1.487246 3 6 0 -0.733110 1.294556 0.115683 4 6 0 -2.039183 0.778010 -0.556953 5 6 0 -2.039188 -0.777970 -0.556988 6 6 0 -0.733117 -1.294555 0.115624 7 1 0 -0.557941 -1.277815 2.384866 8 1 0 -0.557933 1.277712 2.384925 9 1 0 -0.714138 2.387804 0.149768 10 1 0 -2.104140 1.168574 -1.580493 11 1 0 -2.903865 -1.169727 -0.012933 12 1 0 -0.714152 -2.387804 0.149659 13 1 0 -2.104146 -1.168486 -1.580547 14 1 0 -2.903858 1.169747 -0.012879 15 6 0 2.343568 -0.000011 0.276541 16 6 0 0.434697 0.776921 -0.761054 17 6 0 0.434692 -0.776887 -0.761089 18 1 0 2.247184 -0.000035 1.372054 19 1 0 0.338951 1.187847 -1.773727 20 1 0 0.338946 -1.187766 -1.773780 21 1 0 3.402705 -0.000008 -0.008253 22 8 0 1.723202 1.143827 -0.275596 23 8 0 1.723195 -1.143822 -0.275646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 2.771576 3.288404 3.286550 2.199388 1.094137 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.440945 3.868958 3.289911 2.200184 1.097449 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 3.277550 3.277549 3.341815 4.528636 4.528636 16 C 2.876681 2.489003 1.549318 2.482285 2.929067 17 C 2.489002 2.876680 2.534436 2.929067 2.482285 18 H 2.954040 2.954039 3.483760 4.764385 4.764386 19 H 3.875251 3.440526 2.174988 2.702597 3.316690 20 H 3.440526 3.875251 3.298682 3.316692 2.702598 21 H 4.350723 4.350722 4.335461 5.524539 5.524539 22 O 3.452843 2.976497 2.491844 3.790584 4.234155 23 O 2.976495 3.452841 3.483140 4.234154 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289912 4.909137 4.257605 2.532277 0.000000 11 H 2.178130 3.356261 4.152478 4.180598 2.926508 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.184630 4.257605 4.909137 4.192053 2.337060 14 H 3.286550 4.152477 3.356260 2.510974 1.759819 15 C 3.341816 3.807437 3.807436 3.881662 4.959463 16 C 2.534436 3.886398 3.336658 2.178155 2.696398 17 C 1.549318 3.336658 3.886397 3.487798 3.301804 18 H 3.483762 3.244571 3.244569 3.995646 5.386762 19 H 3.298681 4.917093 4.255216 2.499745 2.450797 20 H 2.174988 4.255215 4.917093 4.194487 3.399760 21 H 4.335461 4.800680 4.800679 4.761828 5.844901 22 O 3.483141 4.259816 3.507118 2.769303 4.043750 23 O 2.491844 3.507116 4.259813 4.312070 4.658143 11 12 13 14 15 11 H 0.000000 12 H 2.510974 0.000000 13 H 1.759819 2.532278 0.000000 14 H 2.339474 4.180598 2.926509 0.000000 15 C 5.384012 3.881663 4.959463 5.384011 0.000000 16 C 3.936384 3.487798 3.301803 3.443838 2.307384 17 C 3.443839 2.178155 2.696398 3.936384 2.307384 18 H 5.460740 3.995648 5.386762 5.460738 1.099744 19 H 4.378859 4.194487 3.399757 3.690084 3.103723 20 H 3.690085 2.499745 2.450798 4.378860 3.103723 21 H 6.414132 4.761829 5.844900 6.414131 1.096758 22 O 5.179892 4.312071 4.658142 4.634585 1.413533 23 O 4.634585 2.769303 4.043751 5.179891 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904982 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 1.424969 2.363282 2.073096 2.040217 3.097911 23 O 2.363283 1.424969 2.073096 3.097912 2.040217 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632222 -0.669376 1.479900 2 6 0 -0.632222 0.669373 1.479902 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -2.034367 0.777991 -0.570709 5 6 0 -2.034368 -0.777989 -0.570711 6 6 0 -0.731374 -1.294556 0.107857 7 1 0 -0.566539 -1.277766 2.377873 8 1 0 -0.566538 1.277761 2.377876 9 1 0 -0.712560 2.387804 0.142006 10 1 0 -2.094661 1.168532 -1.594543 11 1 0 -2.901514 -1.169736 -0.030593 12 1 0 -0.712561 -2.387804 0.142001 13 1 0 -2.094661 -1.168528 -1.594546 14 1 0 -2.901513 1.169738 -0.030590 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776903 -0.763538 18 1 0 2.243169 0.000000 1.377825 19 1 0 0.349285 1.187808 -1.776644 20 1 0 0.349286 -1.187805 -1.776646 21 1 0 3.404966 0.000000 0.002797 22 8 0 1.726696 1.143825 -0.272221 23 8 0 1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194726488990 -1.264937317126 2.796606580543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194726488990 -1.264937317126 2.796606580543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194726488990 -1.264937317126 2.796606580543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194726488990 -1.264937317126 2.796606580543 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194725541928 1.264931283231 2.796609284617 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.194725541928 1.264931283231 2.796609284617 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.194725541928 1.264931283231 2.796609284617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194725541928 1.264931283231 2.796609284617 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382095472632 2.446355559615 0.203824641711 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382095472632 2.446355559615 0.203824641711 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382095472632 2.446355559615 0.203824641711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382095472632 2.446355559615 0.203824641711 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.844396985445 1.470189560218 -1.078483789625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.844396985445 1.470189560218 -1.078483789625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.844396985445 1.470189560218 -1.078483789625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.844396985445 1.470189560218 -1.078483789625 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.844397621905 -1.470185541469 -1.078487526796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.844397621905 -1.470185541469 -1.078487526796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.844397621905 -1.470185541469 -1.078487526796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.844397621905 -1.470185541469 -1.078487526796 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.382097109721 -2.446355887278 0.203819355185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.382097109721 -2.446355887278 0.203819355185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.382097109721 -2.446355887278 0.203819355185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.382097109721 -2.446355887278 0.203819355185 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.070603722494 -2.414627919786 4.493528941827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.070603722494 -2.414627919786 4.493528941827 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.070601947528 2.414618112459 4.493534139689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.070601947528 2.414618112459 4.493534139689 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.346542929820 4.512295011369 0.268352706197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.346542929820 4.512295011369 0.268352706197 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.958335295005 2.208206069790 -3.013249834893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.958335295005 2.208206069790 -3.013249834893 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.483065896134 -2.210481481556 -0.057812523017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.483065896134 -2.210481481556 -0.057812523017 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346545861368 -4.512295491121 0.268343079253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346545861368 -4.512295491121 0.268343079253 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.958335290462 -2.208197004468 -3.013255540816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.958335290462 -2.208197004468 -3.013255540816 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483064373358 2.210483583159 -0.057805982853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483064373358 2.210483583159 -0.057805982853 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430544365963 -0.000000245371 0.534344048732 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.430544365963 -0.000000245371 0.534344048732 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.430544365963 -0.000000245371 0.534344048732 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430544365963 -0.000000245371 0.534344048732 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832267271817 1.468136320201 -1.442875542462 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.832267271817 1.468136320201 -1.442875542462 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.832267271817 1.468136320201 -1.442875542462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832267271817 1.468136320201 -1.442875542462 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.832267058959 -1.468134511482 -1.442877599479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.832267058959 -1.468134511482 -1.442877599479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.832267058959 -1.468134511482 -1.442877599479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.832267058959 -1.468134511482 -1.442877599479 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.238974239502 -0.000000200186 2.603711018518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.238974239502 -0.000000200186 2.603711018518 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.660053936136 2.244631532890 -3.357370679586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.660053936136 2.244631532890 -3.357370679586 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.660055792157 -2.244626866894 -3.357374112797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.660055792157 -2.244626866894 -3.357374112797 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434453882258 -0.000000712954 0.005285807099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.434453882258 -0.000000712954 0.005285807099 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.262983326930 2.161515384339 -0.514422964992 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.262983326930 2.161515384339 -0.514422964992 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.262983326930 2.161515384339 -0.514422964992 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.262983326930 2.161515384339 -0.514422964992 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262981749245 -2.161515378831 -0.514422501655 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.262981749245 -2.161515378831 -0.514422501655 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.262981749245 -2.161515378831 -0.514422501655 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262981749245 -2.161515378831 -0.514422501655 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066118692 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.44D-13 8.56D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.84D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 19 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 23 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 33 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 34 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 38 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 47 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 48 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 49 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 51 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 52 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 53 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 54 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 55 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 57 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 58 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 59 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 62 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 63 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 64 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 66 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 67 3PX 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0.23490 85 4XX -0.00571 86 4YY 0.01097 87 4ZZ -0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53063 92 2S 0.33829 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53121 98 2S 0.33292 99 11 H 1S 0.53091 100 2S 0.32221 101 12 H 1S 0.53453 102 2S 0.33361 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941698 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082384 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082384 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 14 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 17 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 20 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 23 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 -0.004543 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.002201 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001518 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.030269 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.367222 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.025572 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 0.000506 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 -0.000009 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000133 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 0.004279 -0.000157 11 H 0.000506 -0.000009 -0.000133 0.004279 0.583397 -0.002562 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.002562 0.606830 13 H -0.000170 0.000018 -0.000157 -0.008683 -0.036783 -0.001858 14 H -0.000009 0.000506 -0.002562 -0.036783 -0.009863 -0.000133 15 C -0.000082 -0.000082 -0.000365 -0.000008 0.000002 -0.000365 16 C 0.000063 0.002309 -0.037270 -0.005205 0.000220 0.005480 17 C 0.002309 0.000063 0.005480 0.001435 0.003783 -0.037270 18 H 0.000313 0.000313 0.000090 -0.000003 0.000001 0.000090 19 H 0.000019 -0.000173 -0.003932 0.006535 0.000020 -0.000193 20 H -0.000173 0.000019 -0.000193 -0.000441 -0.000230 -0.003932 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 23 O 0.000132 -0.000027 -0.000065 0.000001 -0.000061 0.000432 13 14 15 16 17 18 1 C 0.005205 0.002201 0.001171 -0.028431 -0.026687 0.001422 2 C 0.000968 -0.004543 0.001171 -0.026687 -0.028431 0.001422 3 C 0.001133 -0.025572 0.000408 0.343218 -0.048107 0.002649 4 C -0.032473 0.367222 -0.000047 -0.033795 -0.016249 -0.000086 5 C 0.360620 -0.030269 -0.000047 -0.016249 -0.033795 -0.000086 6 C -0.036319 0.001518 0.000408 -0.048107 0.343218 0.002649 7 H -0.000170 -0.000009 -0.000082 0.000063 0.002309 0.000313 8 H 0.000018 0.000506 -0.000082 0.002309 0.000063 0.000313 9 H -0.000157 -0.002562 -0.000365 -0.037270 0.005480 0.000090 10 H -0.008683 -0.036783 -0.000008 -0.005205 0.001435 -0.000003 11 H -0.036783 -0.009863 0.000002 0.000220 0.003783 0.000001 12 H -0.001858 -0.000133 -0.000365 0.005480 -0.037270 0.000090 13 H 0.605967 0.004279 -0.000008 0.001435 -0.005205 -0.000003 14 H 0.004279 0.583397 0.000002 0.003783 0.000220 0.000001 15 C -0.000008 0.000002 4.639606 -0.059602 -0.059602 0.358832 16 C 0.001435 0.003783 -0.059602 4.892630 0.331143 0.001235 17 C -0.005205 0.000220 -0.059602 0.331143 4.892630 0.001235 18 H -0.000003 0.000001 0.358832 0.001235 0.001235 0.673620 19 H -0.000441 -0.000230 0.006309 0.365726 -0.034798 -0.000527 20 H 0.006535 0.000020 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 -0.000061 0.264797 0.246287 -0.036361 -0.049626 23 O 0.000069 0.000001 0.264797 -0.036361 0.246287 -0.049626 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 -0.000935 0.005344 2 C 0.005960 0.000872 0.000368 0.005344 -0.000935 3 C -0.064674 0.002838 -0.000444 -0.049861 0.000024 4 C 0.000160 0.000491 0.000014 0.002811 0.000215 5 C 0.000491 0.000160 0.000014 0.000215 0.002811 6 C 0.002838 -0.064674 -0.000444 0.000024 -0.049861 7 H 0.000019 -0.000173 -0.000003 -0.000027 0.000132 8 H -0.000173 0.000019 -0.000003 0.000132 -0.000027 9 H -0.003932 -0.000193 -0.000004 0.000432 -0.000065 10 H 0.006535 -0.000441 0.000000 0.000069 0.000001 11 H 0.000020 -0.000230 0.000000 0.000001 -0.000061 12 H -0.000193 -0.003932 -0.000004 -0.000065 0.000432 13 H -0.000441 0.006535 0.000000 0.000001 0.000069 14 H -0.000230 0.000020 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 0.246287 -0.036361 17 C -0.034798 0.365726 0.003252 -0.036361 0.246287 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 -0.041649 0.002296 20 H -0.005568 0.627299 0.000260 0.002296 -0.041649 21 H 0.000260 0.000260 0.627350 -0.034084 -0.034084 22 O -0.041649 0.002296 -0.034084 8.247638 -0.048662 23 O 0.002296 -0.041649 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.276459 5 C -0.276459 6 C -0.147983 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.146875 12 H 0.131865 13 H 0.135870 14 H 0.146875 15 C 0.211412 16 C 0.129723 17 C 0.129723 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.091033 5 C 0.091033 6 C 0.049084 7 H 0.011831 8 H 0.011831 9 H -0.043183 10 H -0.042335 11 H -0.040329 12 H -0.043183 13 H -0.042335 14 H -0.040329 15 C 0.839480 16 C 0.434933 17 C 0.434933 18 H -0.093061 19 H -0.070860 20 H -0.070861 21 H -0.079990 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C -0.023271 3 C 0.005901 4 C 0.008369 5 C 0.008369 6 C 0.005901 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066118692D+02 E-N=-2.515053750504D+03 KE= 4.960199754695D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647514 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720955 57 V 0.211609 1.642390 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084208 67 V 0.414580 2.306768 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520540 94 V 0.856024 2.398336 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718286 152 V 2.250939 3.954376 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364172 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754695D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 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 --- -5.8774 -0.0004 -0.0002 0.0007 8.7541 9.6998 Low frequencies --- 82.0108 179.8821 221.6573 Diagonal vibrational polarizability: 11.8382011 3.6653966 7.4603968 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 -- 82.0106 179.8775 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 2 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 3 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 5 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 6 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 7 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 8 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 9 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 10 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 11 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 12 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 13 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 14 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 15 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 16 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 18 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 19 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 20 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 21 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 22 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 23 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 4 5 6 A A A Frequencies -- 223.0801 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 4 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 5 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 6 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 7 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 8 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 9 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 10 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 11 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 12 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 13 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 14 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 15 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 23 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 2 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 3 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 4 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 5 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 6 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 9 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 10 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 11 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 12 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 13 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 14 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 23 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 2 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 3 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 4 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 5 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 6 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 7 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 8 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 9 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 10 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 11 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 12 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 13 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 14 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 15 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 16 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 17 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 19 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 20 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 23 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 2 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 3 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 4 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 6 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 7 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 8 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 9 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 10 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 11 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 12 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 13 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 14 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 15 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 23 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 -0.02 0.04 0.13 -0.04 0.00 0.00 2 6 0.00 0.01 0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 3 6 0.03 0.12 0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 4 6 -0.02 0.09 -0.11 0.03 0.05 0.01 -0.10 0.13 0.00 5 6 -0.02 -0.09 -0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 6 6 0.03 -0.12 0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 7 1 0.04 0.02 0.12 -0.12 0.30 0.32 0.19 0.03 0.01 8 1 0.04 -0.02 0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 9 1 0.08 0.12 0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 10 1 -0.37 0.35 0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 11 1 0.04 0.24 0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 12 1 0.08 -0.12 0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 13 1 -0.37 -0.35 0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 14 1 0.04 -0.24 0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 15 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 16 6 0.00 0.06 -0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 17 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 0.02 0.08 0.03 18 1 0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.00 -0.02 19 1 0.05 0.13 -0.05 -0.15 0.23 0.26 -0.02 -0.17 0.00 20 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 -0.02 0.17 0.00 21 1 0.00 0.00 -0.02 0.00 0.03 0.00 -0.02 0.00 0.00 22 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 23 8 0.00 0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 2 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 3 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 4 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 5 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 6 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 7 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 8 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 9 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 10 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 11 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 12 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 13 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 14 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1212 9.9727 3.6446 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 2 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 3 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 4 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 5 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 6 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 7 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 8 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 9 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 10 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 11 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 12 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 13 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 14 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 22 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 23 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 2 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 3 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 4 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 5 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 6 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 7 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 8 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 9 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 10 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 11 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 12 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 13 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 14 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 22 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 23 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6999 1114.8400 1140.4468 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 2 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 3 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 5 6 0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 6 6 0.06 0.02 0.01 -0.03 0.01 0.11 0.03 0.00 0.00 7 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 8 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 9 1 -0.25 0.02 0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 10 1 0.00 0.05 0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 11 1 0.04 -0.04 0.01 0.17 0.13 0.18 0.07 -0.14 0.03 12 1 0.25 0.02 -0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 13 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 14 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 15 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 22 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 23 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4077 112.9449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 5 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 6 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 7 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 8 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 9 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 10 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 11 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 12 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 13 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 14 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 15 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 23 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 4 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 5 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 6 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 7 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 8 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 9 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 10 1 0.30 0.40 0.15 0.00 -0.01 0.00 0.06 0.30 0.08 11 1 -0.10 0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 0.01 12 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 13 1 0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 14 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 15 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 18 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 19 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 0.10 0.17 0.03 20 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 21 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 2 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 3 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 5 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 6 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 7 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 8 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 9 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 10 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 11 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 12 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 13 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 14 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 2 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 3 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 4 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 5 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 6 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 7 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 8 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 9 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 10 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 11 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 12 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 13 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 14 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 22 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 23 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 3 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 4 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 5 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 6 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 7 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 8 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 9 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 10 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 11 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 12 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 13 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 14 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 23 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 0.01 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 6 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 7 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 8 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 9 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 10 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 11 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 12 1 0.00 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 13 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 14 1 -0.01 -0.07 0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 20 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 21 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 9 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 10 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 11 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 12 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 13 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 14 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0875 3042.4301 3046.0034 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1449 32.8100 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 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 14 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 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 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8385 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0195 102.5452 88.4811 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 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 10 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 11 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 12 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 14 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 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 -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 8 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 10 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 11 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 12 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 13 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 14 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 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 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -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 -- 3113.2456 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 8 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 9 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 -0.32 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 0.00 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 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 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379671552.735971703.80590 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822874 -176.891205 Total V=0 0.147900D+16 15.169968 34.930142 Vib (Bot) 0.372496D-90 -90.428878 -208.220187 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047915 0.110329 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366407D+02 1.563964 3.601160 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544344 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001413 0.000043678 0.000021303 2 6 0.000001435 -0.000043693 0.000021311 3 6 0.000002099 0.000024211 -0.000058800 4 6 -0.000011638 0.000031766 0.000011126 5 6 -0.000011640 -0.000031764 0.000011112 6 6 0.000002116 -0.000024197 -0.000058778 7 1 0.000001157 -0.000010981 0.000005541 8 1 0.000001157 0.000010990 0.000005545 9 1 0.000002364 -0.000015252 0.000005308 10 1 0.000003072 -0.000002708 0.000004399 11 1 0.000009766 0.000003291 -0.000003646 12 1 0.000002362 0.000015254 0.000005305 13 1 0.000003070 0.000002707 0.000004399 14 1 0.000009761 -0.000003289 -0.000003648 15 6 -0.000004493 -0.000000009 -0.000061593 16 6 -0.000055711 -0.000082370 -0.000014492 17 6 -0.000055707 0.000082362 -0.000014465 18 1 0.000010313 0.000000005 -0.000002765 19 1 -0.000008487 -0.000007027 0.000005067 20 1 -0.000008490 0.000007019 0.000005073 21 1 0.000015843 -0.000000009 0.000024746 22 8 0.000045110 -0.000011843 0.000043995 23 8 0.000045127 0.000011861 0.000043957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082370 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067051 RMS 0.000011626 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015466 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R10 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R11 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A16 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A17 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A21 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A22 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D6 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D7 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D8 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D9 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D10 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D11 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D12 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D13 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D15 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D18 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D19 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D22 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D27 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D28 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D29 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D30 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D31 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D32 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D33 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D34 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D37 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D38 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D39 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D44 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D45 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D46 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D47 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D48 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D49 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D50 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D51 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D52 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D53 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D54 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D55 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D56 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D57 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D58 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D59 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D60 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D61 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D62 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D63 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D64 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D65 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D66 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D67 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D79 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D82 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.163655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2596 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5384 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8075 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -176.3723 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -57.1495 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.971 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -59.7006 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.2163 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.098 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.8796 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.573 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9376 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1495 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 176.3907 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.3722 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.5406 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 59.7005 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 62.8135 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 62.068 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 179.098 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8496 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.0766 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) -60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -99.5654 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 139.4517 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 21.4784 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 99.5654 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -139.4517 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -21.4784 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4962 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 116.0453 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 122.4587 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0001 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -132.1256 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 12.8638 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 58 minutes 22.3 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 1 18:32:51 2018.