Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42301/Gau-21027.inp -scrdir=/home/scan-user-1/run/42301/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5373313.cx1/rwf ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25337 1.36012 0.31594 C -1.25382 -1.36037 0.31564 C -0.81657 -0.69847 1.43342 C -0.81625 0.69781 1.43356 H -1.09268 2.41925 0.23862 H -1.0938 -2.41959 0.23832 H -0.27207 -1.22654 2.19122 H -0.27134 1.22547 2.19134 C -2.37793 0.78032 -0.52221 H -2.34221 1.16983 -1.53066 H -3.3077 1.12887 -0.08491 C -2.37782 -0.77999 -0.52286 H -3.30795 -1.12905 -0.08676 H -2.34113 -1.16862 -1.53163 O 2.00153 0.00015 0.35257 C 1.45522 1.14705 -0.22172 C 1.45555 -1.14687 -0.22176 C 0.34512 0.68501 -1.08595 O 1.86848 2.24005 0.01235 C 0.34555 -0.6851 -1.08626 O 1.86898 -2.23978 0.01243 H -0.05876 1.32498 -1.83543 H -0.05836 -1.32499 -1.83576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3707 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5177 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7696 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.2308 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.461 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3707 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.074 calculate D2E/DX2 analytically ! ! R9 R(2,12) 1.5177 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.7704 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.2314 calculate D2E/DX2 analytically ! ! R12 R(2,23) 2.4615 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R14 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(3,17) 2.8466 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.7748 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.8463 calculate D2E/DX2 analytically ! ! R19 R(4,18) 2.7743 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.8848 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.6133 calculate D2E/DX2 analytically ! ! R22 R(6,17) 2.8863 calculate D2E/DX2 analytically ! ! R23 R(6,20) 2.6143 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0816 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.085 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.5603 calculate D2E/DX2 analytically ! ! R27 R(9,18) 2.7824 calculate D2E/DX2 analytically ! ! R28 R(9,22) 2.7202 calculate D2E/DX2 analytically ! ! R29 R(10,18) 2.7667 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.085 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0817 calculate D2E/DX2 analytically ! ! R32 R(12,20) 2.7827 calculate D2E/DX2 analytically ! ! R33 R(12,23) 2.7204 calculate D2E/DX2 analytically ! ! R34 R(14,20) 2.7659 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.3941 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.3941 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.4808 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.1917 calculate D2E/DX2 analytically ! ! R39 R(17,20) 1.4808 calculate D2E/DX2 analytically ! ! R40 R(17,21) 1.1917 calculate D2E/DX2 analytically ! ! R41 R(18,20) 1.3701 calculate D2E/DX2 analytically ! ! R42 R(18,22) 1.0651 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.0651 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.1745 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 120.1327 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 123.4405 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.6051 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 83.0228 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 126.0184 calculate D2E/DX2 analytically ! ! A7 A(16,1,22) 49.7964 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 119.1718 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.1421 calculate D2E/DX2 analytically ! ! A10 A(3,2,23) 123.4285 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 116.5972 calculate D2E/DX2 analytically ! ! A12 A(6,2,23) 83.0438 calculate D2E/DX2 analytically ! ! A13 A(12,2,17) 125.9908 calculate D2E/DX2 analytically ! ! A14 A(17,2,23) 49.7879 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.8855 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 120.0361 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 119.4932 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 99.0561 calculate D2E/DX2 analytically ! ! A19 A(4,3,20) 89.7238 calculate D2E/DX2 analytically ! ! A20 A(7,3,17) 85.873 calculate D2E/DX2 analytically ! ! A21 A(7,3,20) 115.5617 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.8837 calculate D2E/DX2 analytically ! ! A23 A(1,4,8) 120.0365 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 119.4934 calculate D2E/DX2 analytically ! ! A25 A(3,4,16) 99.088 calculate D2E/DX2 analytically ! ! A26 A(3,4,18) 89.7355 calculate D2E/DX2 analytically ! ! A27 A(8,4,16) 85.8576 calculate D2E/DX2 analytically ! ! A28 A(8,4,18) 115.5547 calculate D2E/DX2 analytically ! ! A29 A(1,9,10) 110.6613 calculate D2E/DX2 analytically ! ! A30 A(1,9,11) 106.8371 calculate D2E/DX2 analytically ! ! A31 A(1,9,12) 112.4707 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 106.7616 calculate D2E/DX2 analytically ! ! A33 A(10,9,12) 111.0833 calculate D2E/DX2 analytically ! ! A34 A(10,9,22) 56.6095 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 108.7525 calculate D2E/DX2 analytically ! ! A36 A(11,9,18) 158.6413 calculate D2E/DX2 analytically ! ! A37 A(11,9,22) 149.4116 calculate D2E/DX2 analytically ! ! A38 A(12,9,18) 88.0281 calculate D2E/DX2 analytically ! ! A39 A(12,9,22) 101.5349 calculate D2E/DX2 analytically ! ! A40 A(2,12,9) 112.4729 calculate D2E/DX2 analytically ! ! A41 A(2,12,13) 106.8465 calculate D2E/DX2 analytically ! ! A42 A(2,12,14) 110.655 calculate D2E/DX2 analytically ! ! A43 A(9,12,13) 108.7534 calculate D2E/DX2 analytically ! ! A44 A(9,12,14) 111.0806 calculate D2E/DX2 analytically ! ! A45 A(9,12,20) 88.0547 calculate D2E/DX2 analytically ! ! A46 A(9,12,23) 101.5721 calculate D2E/DX2 analytically ! ! A47 A(13,12,14) 106.7586 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 158.6495 calculate D2E/DX2 analytically ! ! A49 A(13,12,23) 149.3683 calculate D2E/DX2 analytically ! ! A50 A(14,12,23) 56.5653 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 110.7127 calculate D2E/DX2 analytically ! ! A52 A(1,16,15) 111.5029 calculate D2E/DX2 analytically ! ! A53 A(1,16,19) 103.3233 calculate D2E/DX2 analytically ! ! A54 A(4,16,5) 43.2778 calculate D2E/DX2 analytically ! ! A55 A(4,16,15) 86.751 calculate D2E/DX2 analytically ! ! A56 A(4,16,19) 107.8953 calculate D2E/DX2 analytically ! ! A57 A(5,16,15) 130.0274 calculate D2E/DX2 analytically ! ! A58 A(5,16,19) 82.5577 calculate D2E/DX2 analytically ! ! A59 A(15,16,18) 106.1108 calculate D2E/DX2 analytically ! ! A60 A(15,16,19) 122.5277 calculate D2E/DX2 analytically ! ! A61 A(18,16,19) 131.3588 calculate D2E/DX2 analytically ! ! A62 A(2,17,15) 111.4994 calculate D2E/DX2 analytically ! ! A63 A(2,17,21) 103.3255 calculate D2E/DX2 analytically ! ! A64 A(3,17,6) 43.2618 calculate D2E/DX2 analytically ! ! A65 A(3,17,15) 86.7583 calculate D2E/DX2 analytically ! ! A66 A(3,17,21) 107.8845 calculate D2E/DX2 analytically ! ! A67 A(6,17,15) 130.0186 calculate D2E/DX2 analytically ! ! A68 A(6,17,21) 82.5712 calculate D2E/DX2 analytically ! ! A69 A(15,17,20) 106.1108 calculate D2E/DX2 analytically ! ! A70 A(15,17,21) 122.528 calculate D2E/DX2 analytically ! ! A71 A(20,17,21) 131.3585 calculate D2E/DX2 analytically ! ! A72 A(1,18,10) 49.6063 calculate D2E/DX2 analytically ! ! A73 A(1,18,20) 107.6385 calculate D2E/DX2 analytically ! ! A74 A(4,18,5) 46.0777 calculate D2E/DX2 analytically ! ! A75 A(4,18,9) 53.5704 calculate D2E/DX2 analytically ! ! A76 A(4,18,10) 74.8445 calculate D2E/DX2 analytically ! ! A77 A(4,18,20) 90.2838 calculate D2E/DX2 analytically ! ! A78 A(4,18,22) 118.5247 calculate D2E/DX2 analytically ! ! A79 A(5,18,9) 48.4044 calculate D2E/DX2 analytically ! ! A80 A(5,18,10) 55.3039 calculate D2E/DX2 analytically ! ! A81 A(5,18,20) 131.5987 calculate D2E/DX2 analytically ! ! A82 A(5,18,22) 75.4803 calculate D2E/DX2 analytically ! ! A83 A(9,18,16) 127.21 calculate D2E/DX2 analytically ! ! A84 A(9,18,20) 91.9835 calculate D2E/DX2 analytically ! ! A85 A(10,18,16) 140.1123 calculate D2E/DX2 analytically ! ! A86 A(10,18,20) 100.1083 calculate D2E/DX2 analytically ! ! A87 A(10,18,22) 54.0751 calculate D2E/DX2 analytically ! ! A88 A(16,18,20) 108.1748 calculate D2E/DX2 analytically ! ! A89 A(16,18,22) 120.4963 calculate D2E/DX2 analytically ! ! A90 A(20,18,22) 126.9294 calculate D2E/DX2 analytically ! ! A91 A(2,20,14) 49.6128 calculate D2E/DX2 analytically ! ! A92 A(2,20,18) 107.5928 calculate D2E/DX2 analytically ! ! A93 A(3,20,6) 46.0637 calculate D2E/DX2 analytically ! ! A94 A(3,20,12) 53.5651 calculate D2E/DX2 analytically ! ! A95 A(3,20,14) 74.8444 calculate D2E/DX2 analytically ! ! A96 A(3,20,18) 90.2569 calculate D2E/DX2 analytically ! ! A97 A(3,20,23) 118.5085 calculate D2E/DX2 analytically ! ! A98 A(6,20,12) 48.3913 calculate D2E/DX2 analytically ! ! A99 A(6,20,14) 55.3064 calculate D2E/DX2 analytically ! ! A100 A(6,20,18) 131.542 calculate D2E/DX2 analytically ! ! A101 A(6,20,23) 75.4717 calculate D2E/DX2 analytically ! ! A102 A(12,20,17) 127.2142 calculate D2E/DX2 analytically ! ! A103 A(12,20,18) 91.9337 calculate D2E/DX2 analytically ! ! A104 A(14,20,17) 140.1403 calculate D2E/DX2 analytically ! ! A105 A(14,20,18) 100.0519 calculate D2E/DX2 analytically ! ! A106 A(14,20,23) 54.076 calculate D2E/DX2 analytically ! ! A107 A(17,20,18) 108.1771 calculate D2E/DX2 analytically ! ! A108 A(17,20,23) 120.5148 calculate D2E/DX2 analytically ! ! A109 A(18,20,23) 126.9301 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.0811 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -3.5094 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 34.4122 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -160.016 calculate D2E/DX2 analytically ! ! D5 D(22,1,4,3) -67.4288 calculate D2E/DX2 analytically ! ! D6 D(22,1,4,8) 98.1429 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -157.2957 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 86.8467 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -32.4049 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 45.6147 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -70.2429 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 170.5054 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -58.7096 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) -174.5672 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 66.1812 calculate D2E/DX2 analytically ! ! D16 D(9,1,16,15) -89.0881 calculate D2E/DX2 analytically ! ! D17 D(9,1,16,19) 137.5017 calculate D2E/DX2 analytically ! ! D18 D(22,1,16,15) -123.7456 calculate D2E/DX2 analytically ! ! D19 D(22,1,16,19) 102.8442 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,4) 169.0974 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,7) 3.52 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -34.401 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,7) 160.0216 calculate D2E/DX2 analytically ! ! D24 D(23,2,3,4) 67.4265 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,7) -98.1508 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,9) 32.34 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,13) -86.9201 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,14) 157.2238 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,9) -170.5743 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,13) 70.1657 calculate D2E/DX2 analytically ! ! D31 D(6,2,12,14) -45.6904 calculate D2E/DX2 analytically ! ! D32 D(17,2,12,9) -66.2147 calculate D2E/DX2 analytically ! ! D33 D(17,2,12,13) 174.5253 calculate D2E/DX2 analytically ! ! D34 D(17,2,12,14) 58.6692 calculate D2E/DX2 analytically ! ! D35 D(12,2,17,15) 89.059 calculate D2E/DX2 analytically ! ! D36 D(12,2,17,21) -137.5313 calculate D2E/DX2 analytically ! ! D37 D(23,2,17,15) 123.7408 calculate D2E/DX2 analytically ! ! D38 D(23,2,17,21) -102.8495 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,1) 0.0078 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,8) -165.6436 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,16) -75.2752 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,18) -46.1064 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 165.6648 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,8) 0.0133 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,16) 90.3818 calculate D2E/DX2 analytically ! ! D46 D(7,3,4,18) 119.5506 calculate D2E/DX2 analytically ! ! D47 D(17,3,4,1) 75.2965 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,8) -90.3549 calculate D2E/DX2 analytically ! ! D49 D(17,3,4,16) 0.0135 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,18) 29.1823 calculate D2E/DX2 analytically ! ! D51 D(20,3,4,1) 46.1268 calculate D2E/DX2 analytically ! ! D52 D(20,3,4,8) -119.5247 calculate D2E/DX2 analytically ! ! D53 D(20,3,4,16) -29.1562 calculate D2E/DX2 analytically ! ! D54 D(20,3,4,18) 0.0126 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,6) -145.2022 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,15) 34.3527 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,21) 157.5581 calculate D2E/DX2 analytically ! ! D58 D(7,3,17,6) 95.5668 calculate D2E/DX2 analytically ! ! D59 D(7,3,17,15) -84.8782 calculate D2E/DX2 analytically ! ! D60 D(7,3,17,21) 38.3272 calculate D2E/DX2 analytically ! ! D61 D(4,3,20,6) -156.4616 calculate D2E/DX2 analytically ! ! D62 D(4,3,20,12) -92.2395 calculate D2E/DX2 analytically ! ! D63 D(4,3,20,14) -100.373 calculate D2E/DX2 analytically ! ! D64 D(4,3,20,18) -0.0255 calculate D2E/DX2 analytically ! ! D65 D(4,3,20,23) -133.3547 calculate D2E/DX2 analytically ! ! D66 D(7,3,20,6) 80.6205 calculate D2E/DX2 analytically ! ! D67 D(7,3,20,12) 144.8425 calculate D2E/DX2 analytically ! ! D68 D(7,3,20,14) 136.7091 calculate D2E/DX2 analytically ! ! D69 D(7,3,20,18) -122.9435 calculate D2E/DX2 analytically ! ! D70 D(7,3,20,23) 103.7274 calculate D2E/DX2 analytically ! ! D71 D(3,4,16,5) 145.1924 calculate D2E/DX2 analytically ! ! D72 D(3,4,16,15) -34.3872 calculate D2E/DX2 analytically ! ! D73 D(3,4,16,19) -157.5914 calculate D2E/DX2 analytically ! ! D74 D(8,4,16,5) -95.5785 calculate D2E/DX2 analytically ! ! D75 D(8,4,16,15) 84.8419 calculate D2E/DX2 analytically ! ! D76 D(8,4,16,19) -38.3623 calculate D2E/DX2 analytically ! ! D77 D(3,4,18,5) 156.4625 calculate D2E/DX2 analytically ! ! D78 D(3,4,18,9) 92.2304 calculate D2E/DX2 analytically ! ! D79 D(3,4,18,10) 100.3731 calculate D2E/DX2 analytically ! ! D80 D(3,4,18,20) -0.0255 calculate D2E/DX2 analytically ! ! D81 D(3,4,18,22) 133.3316 calculate D2E/DX2 analytically ! ! D82 D(8,4,18,5) -80.6148 calculate D2E/DX2 analytically ! ! D83 D(8,4,18,9) -144.847 calculate D2E/DX2 analytically ! ! D84 D(8,4,18,10) -136.7043 calculate D2E/DX2 analytically ! ! D85 D(8,4,18,20) 122.8972 calculate D2E/DX2 analytically ! ! D86 D(8,4,18,22) -103.7458 calculate D2E/DX2 analytically ! ! D87 D(1,5,16,18) 54.3123 calculate D2E/DX2 analytically ! ! D88 D(2,6,17,20) -54.3312 calculate D2E/DX2 analytically ! ! D89 D(1,9,12,2) 0.0427 calculate D2E/DX2 analytically ! ! D90 D(1,9,12,13) 118.1845 calculate D2E/DX2 analytically ! ! D91 D(1,9,12,14) -124.6074 calculate D2E/DX2 analytically ! ! D92 D(1,9,12,20) -48.378 calculate D2E/DX2 analytically ! ! D93 D(1,9,12,23) -66.1967 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,2) 124.7017 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) -117.1565 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) 0.0516 calculate D2E/DX2 analytically ! ! D97 D(10,9,12,20) 76.281 calculate D2E/DX2 analytically ! ! D98 D(10,9,12,23) 58.4623 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,2) -118.0855 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,13) 0.0563 calculate D2E/DX2 analytically ! ! D101 D(11,9,12,14) 117.2644 calculate D2E/DX2 analytically ! ! D102 D(11,9,12,20) -166.5061 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,23) 175.6751 calculate D2E/DX2 analytically ! ! D104 D(18,9,12,2) 48.4273 calculate D2E/DX2 analytically ! ! D105 D(18,9,12,13) 166.569 calculate D2E/DX2 analytically ! ! D106 D(18,9,12,14) -76.2229 calculate D2E/DX2 analytically ! ! D107 D(18,9,12,20) 0.0066 calculate D2E/DX2 analytically ! ! D108 D(18,9,12,23) -17.8122 calculate D2E/DX2 analytically ! ! D109 D(22,9,12,2) 66.2558 calculate D2E/DX2 analytically ! ! D110 D(22,9,12,13) -175.6025 calculate D2E/DX2 analytically ! ! D111 D(22,9,12,14) -58.3944 calculate D2E/DX2 analytically ! ! D112 D(22,9,12,20) 17.8351 calculate D2E/DX2 analytically ! ! D113 D(22,9,12,23) 0.0163 calculate D2E/DX2 analytically ! ! D114 D(11,9,18,4) 53.7697 calculate D2E/DX2 analytically ! ! D115 D(11,9,18,5) -6.3843 calculate D2E/DX2 analytically ! ! D116 D(11,9,18,16) 27.9384 calculate D2E/DX2 analytically ! ! D117 D(11,9,18,20) 142.6581 calculate D2E/DX2 analytically ! ! D118 D(12,9,18,4) -88.9018 calculate D2E/DX2 analytically ! ! D119 D(12,9,18,5) -149.0558 calculate D2E/DX2 analytically ! ! D120 D(12,9,18,16) -114.7331 calculate D2E/DX2 analytically ! ! D121 D(12,9,18,20) -0.0134 calculate D2E/DX2 analytically ! ! D122 D(18,9,22,1) -55.7335 calculate D2E/DX2 analytically ! ! D123 D(9,12,20,3) 88.878 calculate D2E/DX2 analytically ! ! D124 D(9,12,20,6) 149.0202 calculate D2E/DX2 analytically ! ! D125 D(9,12,20,17) 114.6685 calculate D2E/DX2 analytically ! ! D126 D(9,12,20,18) -0.0134 calculate D2E/DX2 analytically ! ! D127 D(13,12,20,3) -53.9356 calculate D2E/DX2 analytically ! ! D128 D(13,12,20,6) 6.2066 calculate D2E/DX2 analytically ! ! D129 D(13,12,20,17) -28.1451 calculate D2E/DX2 analytically ! ! D130 D(13,12,20,18) -142.827 calculate D2E/DX2 analytically ! ! D131 D(20,12,23,2) 55.7532 calculate D2E/DX2 analytically ! ! D132 D(17,15,16,1) 64.8855 calculate D2E/DX2 analytically ! ! D133 D(17,15,16,4) 78.7137 calculate D2E/DX2 analytically ! ! D134 D(17,15,16,5) 78.3373 calculate D2E/DX2 analytically ! ! D135 D(17,15,16,18) 8.445 calculate D2E/DX2 analytically ! ! D136 D(17,15,16,19) -172.0883 calculate D2E/DX2 analytically ! ! D137 D(16,15,17,2) -64.8726 calculate D2E/DX2 analytically ! ! D138 D(16,15,17,3) -78.7088 calculate D2E/DX2 analytically ! ! D139 D(16,15,17,6) -78.3105 calculate D2E/DX2 analytically ! ! D140 D(16,15,17,20) -8.4301 calculate D2E/DX2 analytically ! ! D141 D(16,15,17,21) 172.1014 calculate D2E/DX2 analytically ! ! D142 D(15,16,18,9) 102.1016 calculate D2E/DX2 analytically ! ! D143 D(15,16,18,10) 127.8541 calculate D2E/DX2 analytically ! ! D144 D(15,16,18,20) -5.0573 calculate D2E/DX2 analytically ! ! D145 D(15,16,18,22) -163.0691 calculate D2E/DX2 analytically ! ! D146 D(19,16,18,9) -77.2993 calculate D2E/DX2 analytically ! ! D147 D(19,16,18,10) -51.5468 calculate D2E/DX2 analytically ! ! D148 D(19,16,18,20) 175.5418 calculate D2E/DX2 analytically ! ! D149 D(19,16,18,22) 17.53 calculate D2E/DX2 analytically ! ! D150 D(15,17,20,12) -102.0785 calculate D2E/DX2 analytically ! ! D151 D(15,17,20,14) -127.819 calculate D2E/DX2 analytically ! ! D152 D(15,17,20,18) 5.016 calculate D2E/DX2 analytically ! ! D153 D(15,17,20,23) 163.0783 calculate D2E/DX2 analytically ! ! D154 D(21,17,20,12) 77.3245 calculate D2E/DX2 analytically ! ! D155 D(21,17,20,14) 51.5839 calculate D2E/DX2 analytically ! ! D156 D(21,17,20,18) -175.581 calculate D2E/DX2 analytically ! ! D157 D(21,17,20,23) -17.5187 calculate D2E/DX2 analytically ! ! D158 D(1,18,20,2) 0.017 calculate D2E/DX2 analytically ! ! D159 D(1,18,20,3) -23.9881 calculate D2E/DX2 analytically ! ! D160 D(1,18,20,6) -1.3676 calculate D2E/DX2 analytically ! ! D161 D(1,18,20,12) 29.5633 calculate D2E/DX2 analytically ! ! D162 D(1,18,20,14) 50.6613 calculate D2E/DX2 analytically ! ! D163 D(1,18,20,17) -100.8285 calculate D2E/DX2 analytically ! ! D164 D(1,18,20,23) 102.9146 calculate D2E/DX2 analytically ! ! D165 D(4,18,20,2) 24.0179 calculate D2E/DX2 analytically ! ! D166 D(4,18,20,3) 0.0128 calculate D2E/DX2 analytically ! ! D167 D(4,18,20,6) 22.6333 calculate D2E/DX2 analytically ! ! D168 D(4,18,20,12) 53.5642 calculate D2E/DX2 analytically ! ! D169 D(4,18,20,14) 74.6622 calculate D2E/DX2 analytically ! ! D170 D(4,18,20,17) -76.8276 calculate D2E/DX2 analytically ! ! D171 D(4,18,20,23) 126.9155 calculate D2E/DX2 analytically ! ! D172 D(5,18,20,2) 1.4205 calculate D2E/DX2 analytically ! ! D173 D(5,18,20,3) -22.5846 calculate D2E/DX2 analytically ! ! D174 D(5,18,20,6) 0.0359 calculate D2E/DX2 analytically ! ! D175 D(5,18,20,12) 30.9668 calculate D2E/DX2 analytically ! ! D176 D(5,18,20,14) 52.0648 calculate D2E/DX2 analytically ! ! D177 D(5,18,20,17) -99.425 calculate D2E/DX2 analytically ! ! D178 D(5,18,20,23) 104.3181 calculate D2E/DX2 analytically ! ! D179 D(9,18,20,2) -29.5388 calculate D2E/DX2 analytically ! ! D180 D(9,18,20,3) -53.5439 calculate D2E/DX2 analytically ! ! D181 D(9,18,20,6) -30.9234 calculate D2E/DX2 analytically ! ! D182 D(9,18,20,12) 0.0075 calculate D2E/DX2 analytically ! ! D183 D(9,18,20,14) 21.1055 calculate D2E/DX2 analytically ! ! D184 D(9,18,20,17) -130.3843 calculate D2E/DX2 analytically ! ! D185 D(9,18,20,23) 73.3588 calculate D2E/DX2 analytically ! ! D186 D(10,18,20,2) -50.634 calculate D2E/DX2 analytically ! ! D187 D(10,18,20,3) -74.6391 calculate D2E/DX2 analytically ! ! D188 D(10,18,20,6) -52.0187 calculate D2E/DX2 analytically ! ! D189 D(10,18,20,12) -21.0877 calculate D2E/DX2 analytically ! ! D190 D(10,18,20,14) 0.0103 calculate D2E/DX2 analytically ! ! D191 D(10,18,20,17) -151.4796 calculate D2E/DX2 analytically ! ! D192 D(10,18,20,23) 52.2635 calculate D2E/DX2 analytically ! ! D193 D(16,18,20,2) 100.8706 calculate D2E/DX2 analytically ! ! D194 D(16,18,20,3) 76.8655 calculate D2E/DX2 analytically ! ! D195 D(16,18,20,6) 99.486 calculate D2E/DX2 analytically ! ! D196 D(16,18,20,12) 130.4169 calculate D2E/DX2 analytically ! ! D197 D(16,18,20,14) 151.515 calculate D2E/DX2 analytically ! ! D198 D(16,18,20,17) 0.0251 calculate D2E/DX2 analytically ! ! D199 D(16,18,20,23) -156.2318 calculate D2E/DX2 analytically ! ! D200 D(22,18,20,2) -102.9321 calculate D2E/DX2 analytically ! ! D201 D(22,18,20,3) -126.9373 calculate D2E/DX2 analytically ! ! D202 D(22,18,20,6) -104.3168 calculate D2E/DX2 analytically ! ! D203 D(22,18,20,12) -73.3859 calculate D2E/DX2 analytically ! ! D204 D(22,18,20,14) -52.2878 calculate D2E/DX2 analytically ! ! D205 D(22,18,20,17) 156.2223 calculate D2E/DX2 analytically ! ! D206 D(22,18,20,23) -0.0346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253373 1.360123 0.315941 2 6 0 -1.253819 -1.360373 0.315642 3 6 0 -0.816566 -0.698473 1.433418 4 6 0 -0.816249 0.697814 1.433564 5 1 0 -1.092682 2.419247 0.238621 6 1 0 -1.093799 -2.419594 0.238316 7 1 0 -0.272069 -1.226537 2.191219 8 1 0 -0.271340 1.225473 2.191343 9 6 0 -2.377933 0.780317 -0.522213 10 1 0 -2.342213 1.169832 -1.530661 11 1 0 -3.307699 1.128870 -0.084906 12 6 0 -2.377820 -0.779987 -0.522857 13 1 0 -3.307945 -1.129048 -0.086759 14 1 0 -2.341134 -1.168622 -1.531626 15 8 0 2.001527 0.000155 0.352566 16 6 0 1.455216 1.147048 -0.221716 17 6 0 1.455551 -1.146874 -0.221758 18 6 0 0.345117 0.685007 -1.085951 19 8 0 1.868481 2.240050 0.012346 20 6 0 0.345553 -0.685097 -1.086259 21 8 0 1.868984 -2.239784 0.012435 22 1 0 -0.058761 1.324979 -1.835426 23 1 0 -0.058361 -1.324993 -1.835763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720496 0.000000 3 C 2.382724 1.370666 0.000000 4 C 1.370697 2.382719 1.396287 0.000000 5 H 1.074031 3.783837 3.350218 2.113678 0.000000 6 H 3.783880 1.074028 2.113619 3.350207 4.838841 7 H 3.342220 2.121210 1.072190 2.138528 4.216371 8 H 2.121238 3.342172 2.138525 1.072184 2.431630 9 C 1.517667 2.558942 2.906748 2.504142 2.217392 10 H 2.152144 3.315927 3.821508 3.367194 2.500544 11 H 2.105804 3.251951 3.442417 2.949386 2.583803 12 C 2.558913 1.517664 2.504231 2.906886 3.530797 13 H 3.252600 2.105914 2.950137 3.443451 4.195671 14 H 3.315310 2.152074 3.367022 3.821153 4.191087 15 O 3.527779 3.528410 3.098059 3.097604 3.929265 16 C 2.769644 3.730252 3.362500 2.846281 2.884820 17 C 3.729936 2.770391 2.846609 3.362149 4.407115 18 C 2.230752 2.950362 3.100120 2.774327 2.613302 19 O 3.257669 4.775331 4.226563 3.406776 2.975197 20 C 2.950535 2.231438 2.774793 3.100280 3.668894 21 O 4.774993 3.258404 3.406906 4.226058 5.525324 22 H 2.461039 3.642303 3.918414 3.413711 2.562828 23 H 3.642490 2.461487 3.413934 3.918500 4.403660 6 7 8 9 10 6 H 0.000000 7 H 2.431554 0.000000 8 H 4.216310 2.452010 0.000000 9 C 3.530841 3.978045 3.463998 0.000000 10 H 4.191873 4.886765 4.259685 1.081649 0.000000 11 H 4.194928 4.465841 3.796065 1.084984 1.738979 12 C 2.217296 3.464073 3.978191 1.560304 2.195161 13 H 2.583336 3.796740 4.467044 2.167998 2.881378 14 H 2.500694 4.259573 4.886332 2.195139 2.338455 15 O 3.930558 3.170908 3.169926 4.533604 4.876758 16 C 4.407952 3.799957 2.968164 3.862360 4.016755 17 C 2.886290 2.968749 3.799111 4.301156 4.637172 18 C 3.669157 3.843795 3.378281 2.782424 2.766688 19 O 5.526160 4.620245 3.218110 4.522013 4.610442 20 C 2.614329 3.378828 3.843633 3.143718 3.295807 21 O 2.976817 3.218366 4.619160 5.238622 5.633898 22 H 4.403810 4.771751 4.033604 2.720247 2.308918 23 H 2.563609 4.033850 4.771564 3.396786 3.396059 11 12 13 14 15 11 H 0.000000 12 C 2.167997 0.000000 13 H 2.257918 1.084969 0.000000 14 H 2.881964 1.081665 1.738946 0.000000 15 O 5.445480 4.533615 5.445971 4.875954 0.000000 16 C 4.764914 4.300734 5.280769 4.635781 1.394137 17 C 5.280747 3.862641 4.765442 4.016347 1.394135 18 C 3.813419 3.142875 4.199290 3.294011 2.298271 19 O 5.294999 5.238142 6.177056 5.632384 2.269489 20 C 4.199933 2.782658 3.813678 2.765942 2.298269 21 O 6.177002 4.522487 5.295675 4.610488 2.269490 22 H 3.695724 3.395844 4.431397 3.394049 3.284396 23 H 4.432284 2.720412 3.695565 2.308246 3.284500 16 17 18 19 20 16 C 0.000000 17 C 2.293922 0.000000 18 C 1.480778 2.309910 0.000000 19 O 1.191733 3.420025 2.438248 0.000000 20 C 2.309879 1.480776 1.370104 3.476022 0.000000 21 O 3.420038 1.191732 3.476065 4.479834 2.438242 22 H 2.219875 3.317699 1.065080 2.822388 2.182917 23 H 3.317687 2.220061 2.182913 4.453960 1.065068 21 22 23 21 O 0.000000 22 H 4.454024 0.000000 23 H 2.822648 2.649972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253373 1.360123 0.315941 2 6 0 -1.253819 -1.360373 0.315642 3 6 0 -0.816566 -0.698473 1.433418 4 6 0 -0.816249 0.697814 1.433564 5 1 0 -1.092682 2.419247 0.238621 6 1 0 -1.093799 -2.419594 0.238316 7 1 0 -0.272069 -1.226537 2.191219 8 1 0 -0.271340 1.225473 2.191343 9 6 0 -2.377933 0.780317 -0.522213 10 1 0 -2.342213 1.169832 -1.530661 11 1 0 -3.307699 1.128870 -0.084906 12 6 0 -2.377820 -0.779987 -0.522857 13 1 0 -3.307945 -1.129048 -0.086759 14 1 0 -2.341134 -1.168622 -1.531626 15 8 0 2.001527 0.000155 0.352566 16 6 0 1.455216 1.147047 -0.221716 17 6 0 1.455551 -1.146874 -0.221758 18 6 0 0.345117 0.685007 -1.085951 19 8 0 1.868481 2.240050 0.012346 20 6 0 0.345553 -0.685097 -1.086259 21 8 0 1.868984 -2.239784 0.012435 22 1 0 -0.058761 1.324979 -1.835426 23 1 0 -0.058361 -1.324993 -1.835763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366392 0.8952293 0.6726443 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8336580680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.321878203508E-01 A.U. after 16 cycles Convg = 0.6397D-08 -V/T = 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.32D-02 Max=1.00D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=3.44D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.08D-04 Max=7.11D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=1.82D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.30D-05 Max=3.56D-04 LinEq1: Iter= 5 NonCon= 39 RMS=4.51D-06 Max=5.80D-05 LinEq1: Iter= 6 NonCon= 9 RMS=1.01D-06 Max=1.63D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.10D-07 Max=2.69D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57631 -1.47503 -1.45691 -1.39990 -1.24565 Alpha occ. eigenvalues -- -1.19359 -1.18536 -0.98063 -0.90326 -0.86786 Alpha occ. eigenvalues -- -0.84626 -0.81835 -0.68653 -0.66833 -0.65538 Alpha occ. eigenvalues -- -0.65422 -0.64062 -0.60204 -0.59594 -0.56633 Alpha occ. eigenvalues -- -0.56576 -0.55675 -0.54404 -0.53110 -0.51943 Alpha occ. eigenvalues -- -0.47770 -0.47710 -0.46274 -0.45589 -0.44509 Alpha occ. eigenvalues -- -0.43129 -0.42843 -0.37793 -0.34323 Alpha virt. eigenvalues -- -0.03566 -0.01593 0.03475 0.05587 0.06318 Alpha virt. eigenvalues -- 0.07147 0.09637 0.10387 0.11753 0.11972 Alpha virt. eigenvalues -- 0.13073 0.13497 0.14410 0.14444 0.14656 Alpha virt. eigenvalues -- 0.15105 0.15642 0.15833 0.16144 0.16361 Alpha virt. eigenvalues -- 0.16744 0.16846 0.18418 0.18932 0.19740 Alpha virt. eigenvalues -- 0.20371 0.22386 0.22909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143528 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865160 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855455 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.130469 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.911885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.905100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130472 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.905089 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911903 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.276793 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.650861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.650827 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207600 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.248024 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.207734 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.248018 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829997 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829976 Mulliken atomic charges: 1 1 C -0.113486 2 C -0.113466 3 C -0.143556 4 C -0.143528 5 H 0.134857 6 H 0.134840 7 H 0.144541 8 H 0.144545 9 C -0.130469 10 H 0.088115 11 H 0.094900 12 C -0.130472 13 H 0.094911 14 H 0.088097 15 O -0.276793 16 C 0.349139 17 C 0.349173 18 C -0.207600 19 O -0.248024 20 C -0.207734 21 O -0.248018 22 H 0.170003 23 H 0.170024 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021371 2 C 0.021374 3 C 0.000985 4 C 0.001017 9 C 0.052546 12 C 0.052537 15 O -0.276793 16 C 0.349139 17 C 0.349173 18 C -0.037597 19 O -0.248024 20 C -0.037710 21 O -0.248018 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.113486 2 C -0.113466 3 C -0.143556 4 C -0.143528 5 H 0.134857 6 H 0.134840 7 H 0.144541 8 H 0.144545 9 C -0.130469 10 H 0.088115 11 H 0.094900 12 C -0.130472 13 H 0.094911 14 H 0.088097 15 O -0.276793 16 C 0.349139 17 C 0.349173 18 C -0.207600 19 O -0.248024 20 C -0.207734 21 O -0.248018 22 H 0.170003 23 H 0.170024 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021371 2 C 0.021374 3 C 0.000985 4 C 0.001017 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052546 10 H 0.000000 11 H 0.000000 12 C 0.052537 13 H 0.000000 14 H 0.000000 15 O -0.276793 16 C 0.349139 17 C 0.349173 18 C -0.037597 19 O -0.248024 20 C -0.037710 21 O -0.248018 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5892 Y= 0.0000 Z= -1.9847 Tot= 5.0000 N-N= 4.718336580680D+02 E-N=-8.450674710889D+02 KE=-4.739426669148D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.377 -0.007 115.816 3.808 0.010 69.839 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034074773 -0.013984114 -0.005312146 2 6 -0.034068142 0.013991956 -0.005334213 3 6 -0.002150736 -0.006405055 -0.011274835 4 6 -0.002152076 0.006413609 -0.011283658 5 1 0.003022188 0.019338460 -0.005801979 6 1 0.003033006 -0.019337746 -0.005817172 7 1 0.009611794 -0.010586193 0.017645947 8 1 0.009618886 0.010581019 0.017650348 9 6 0.035278633 -0.029599418 0.022263380 10 1 0.003521851 0.006741854 -0.024981520 11 1 -0.023045725 0.007326139 0.011879270 12 6 0.035271983 0.029587024 0.022285467 13 1 -0.023055381 -0.007342002 0.011864585 14 1 0.003539060 -0.006719997 -0.024980683 15 8 0.045223278 0.000007946 0.029727778 16 6 -0.035757222 -0.045087685 -0.017825557 17 6 -0.035777389 0.045073827 -0.017876247 18 6 0.001063361 0.004867452 -0.009929090 19 8 0.032071748 0.051538661 0.020729171 20 6 0.000978833 -0.004863791 -0.009842237 21 8 0.032079773 -0.051530872 0.020739462 22 1 -0.012127116 0.013447060 -0.012266901 23 1 -0.012105832 -0.013458135 -0.012259168 ------------------------------------------------------------------- Cartesian Forces: Max 0.051538661 RMS 0.021752643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062462422 RMS 0.006730902 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01081 -0.00003 0.00099 0.00153 0.00252 Eigenvalues --- 0.00433 0.00442 0.00573 0.00577 0.00601 Eigenvalues --- 0.00662 0.00740 0.00824 0.00847 0.01003 Eigenvalues --- 0.01138 0.01282 0.01292 0.01445 0.01676 Eigenvalues --- 0.01791 0.01984 0.02038 0.02118 0.02141 Eigenvalues --- 0.02500 0.02673 0.03307 0.03343 0.03612 Eigenvalues --- 0.04284 0.04298 0.05058 0.05080 0.05314 Eigenvalues --- 0.05718 0.06370 0.06905 0.07459 0.12566 Eigenvalues --- 0.13750 0.15818 0.16697 0.22134 0.24975 Eigenvalues --- 0.26942 0.27518 0.28488 0.29759 0.30000 Eigenvalues --- 0.30573 0.35136 0.35629 0.37986 0.38587 Eigenvalues --- 0.39566 0.39585 0.41675 0.41717 0.46582 Eigenvalues --- 0.66638 1.31125 1.32486 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 -0.30202 -0.30180 -0.20261 -0.20258 -0.15075 R12 R16 R19 D205 D199 1 -0.15074 -0.14681 -0.14681 -0.14216 0.14216 RFO step: Lambda0=4.201022361D-03 Lambda=-3.22885263D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.01129494 RMS(Int)= 0.00032664 Iteration 2 RMS(Cart)= 0.00022043 RMS(Int)= 0.00017912 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59024 0.00403 0.00000 0.02452 0.02429 2.61454 R2 2.02962 0.01426 0.00000 0.02677 0.02666 2.05629 R3 2.86798 -0.00984 0.00000 -0.02489 -0.02487 2.84310 R4 5.23387 0.00697 0.00000 -0.01511 -0.01537 5.21850 R5 4.21551 -0.00027 0.00000 -0.09587 -0.09597 4.11954 R6 4.65069 0.00475 0.00000 -0.04461 -0.04420 4.60649 R7 2.59018 0.00404 0.00000 0.02452 0.02429 2.61447 R8 2.02962 0.01426 0.00000 0.02678 0.02666 2.05628 R9 2.86797 -0.00984 0.00000 -0.02489 -0.02488 2.84309 R10 5.23528 0.00696 0.00000 -0.01513 -0.01538 5.21990 R11 4.21681 -0.00027 0.00000 -0.09589 -0.09599 4.12081 R12 4.65154 0.00474 0.00000 -0.04473 -0.04432 4.60722 R13 2.63860 0.01442 0.00000 -0.00136 -0.00144 2.63716 R14 2.02614 0.02257 0.00000 0.02762 0.02762 2.05376 R15 5.37931 -0.00012 0.00000 -0.00196 -0.00195 5.37736 R16 5.24360 0.00233 0.00000 -0.05339 -0.05324 5.19035 R17 2.02613 0.02257 0.00000 0.02762 0.02762 2.05376 R18 5.37869 -0.00012 0.00000 -0.00191 -0.00189 5.37680 R19 5.24272 0.00233 0.00000 -0.05330 -0.05315 5.18957 R20 5.45152 0.00489 0.00000 0.00086 0.00073 5.45225 R21 4.93843 0.00281 0.00000 -0.06905 -0.06895 4.86947 R22 5.45430 0.00488 0.00000 0.00072 0.00060 5.45490 R23 4.94037 0.00280 0.00000 -0.06919 -0.06909 4.87127 R24 2.04402 0.02129 0.00000 0.03616 0.03581 2.07983 R25 2.05032 0.02689 0.00000 0.03791 0.03791 2.08824 R26 2.94855 -0.00576 0.00000 -0.03272 -0.03253 2.91602 R27 5.25802 -0.00372 0.00000 -0.05518 -0.05555 5.20247 R28 5.14052 0.00140 0.00000 -0.01192 -0.01181 5.12871 R29 5.22828 -0.00088 0.00000 -0.02274 -0.02240 5.20589 R30 2.05029 0.02690 0.00000 0.03792 0.03792 2.08822 R31 2.04405 0.02128 0.00000 0.03615 0.03581 2.07986 R32 5.25846 -0.00372 0.00000 -0.05523 -0.05561 5.20286 R33 5.14083 0.00140 0.00000 -0.01203 -0.01192 5.12892 R34 5.22687 -0.00089 0.00000 -0.02275 -0.02241 5.20446 R35 2.63454 0.02354 0.00000 0.01632 0.01632 2.65086 R36 2.63453 0.02356 0.00000 0.01634 0.01635 2.65088 R37 2.79827 0.01374 0.00000 0.00652 0.00675 2.80501 R38 2.25205 0.06246 0.00000 0.02843 0.02843 2.28048 R39 2.79826 0.01373 0.00000 0.00649 0.00671 2.80497 R40 2.25205 0.06246 0.00000 0.02843 0.02843 2.28048 R41 2.58912 0.01252 0.00000 0.03573 0.03561 2.62473 R42 2.01271 0.01385 0.00000 0.02557 0.02542 2.03813 R43 2.01269 0.01385 0.00000 0.02556 0.02541 2.03810 A1 2.07999 -0.00264 0.00000 -0.00648 -0.00653 2.07346 A2 2.09671 0.00009 0.00000 -0.00814 -0.00834 2.08837 A3 2.15444 0.00273 0.00000 0.01809 0.01807 2.17251 A4 2.03514 0.00322 0.00000 0.00373 0.00355 2.03869 A5 1.44902 -0.00393 0.00000 -0.00375 -0.00376 1.44526 A6 2.19944 0.00313 0.00000 0.01882 0.01873 2.21817 A7 0.86911 0.00458 0.00000 0.01187 0.01178 0.88089 A8 2.07994 -0.00264 0.00000 -0.00647 -0.00651 2.07343 A9 2.09688 0.00008 0.00000 -0.00813 -0.00833 2.08854 A10 2.15423 0.00273 0.00000 0.01806 0.01804 2.17227 A11 2.03500 0.00322 0.00000 0.00375 0.00358 2.03858 A12 1.44939 -0.00393 0.00000 -0.00383 -0.00384 1.44554 A13 2.19895 0.00313 0.00000 0.01878 0.01870 2.21765 A14 0.86896 0.00458 0.00000 0.01185 0.01177 0.88073 A15 2.07494 -0.00320 0.00000 -0.01055 -0.01054 2.06440 A16 2.09503 0.00282 0.00000 0.00628 0.00642 2.10145 A17 2.08555 0.00077 0.00000 0.00624 0.00607 2.09162 A18 1.72885 0.00076 0.00000 -0.00108 -0.00115 1.72770 A19 1.56598 -0.00018 0.00000 0.00348 0.00352 1.56949 A20 1.49877 -0.00135 0.00000 0.01562 0.01570 1.51446 A21 2.01693 0.00110 0.00000 0.01649 0.01640 2.03333 A22 2.07491 -0.00320 0.00000 -0.01056 -0.01055 2.06436 A23 2.09503 0.00282 0.00000 0.00629 0.00643 2.10146 A24 2.08555 0.00077 0.00000 0.00624 0.00607 2.09162 A25 1.72941 0.00076 0.00000 -0.00108 -0.00114 1.72827 A26 1.56618 -0.00018 0.00000 0.00350 0.00353 1.56971 A27 1.49850 -0.00135 0.00000 0.01563 0.01571 1.51421 A28 2.01681 0.00110 0.00000 0.01651 0.01641 2.03322 A29 1.93140 0.00029 0.00000 -0.00112 -0.00107 1.93033 A30 1.86466 -0.00142 0.00000 0.00389 0.00392 1.86858 A31 1.96298 0.00323 0.00000 0.00493 0.00478 1.96777 A32 1.86334 0.00135 0.00000 -0.00096 -0.00079 1.86255 A33 1.93877 -0.00252 0.00000 -0.00811 -0.00817 1.93060 A34 0.98802 -0.00306 0.00000 0.00293 0.00302 0.99104 A35 1.89809 -0.00100 0.00000 0.00163 0.00157 1.89966 A36 2.76881 -0.00054 0.00000 -0.01241 -0.01248 2.75634 A37 2.60772 -0.00253 0.00000 -0.00826 -0.00805 2.59967 A38 1.53638 0.00172 0.00000 0.00617 0.00620 1.54258 A39 1.77212 0.00317 0.00000 0.00678 0.00664 1.77876 A40 1.96302 0.00323 0.00000 0.00495 0.00480 1.96782 A41 1.86482 -0.00142 0.00000 0.00387 0.00389 1.86872 A42 1.93129 0.00029 0.00000 -0.00111 -0.00106 1.93023 A43 1.89810 -0.00099 0.00000 0.00165 0.00160 1.89970 A44 1.93872 -0.00252 0.00000 -0.00811 -0.00818 1.93054 A45 1.53684 0.00171 0.00000 0.00614 0.00617 1.54302 A46 1.77277 0.00318 0.00000 0.00678 0.00664 1.77940 A47 1.86329 0.00135 0.00000 -0.00098 -0.00081 1.86248 A48 2.76896 -0.00054 0.00000 -0.01240 -0.01247 2.75649 A49 2.60697 -0.00253 0.00000 -0.00828 -0.00807 2.59889 A50 0.98725 -0.00306 0.00000 0.00296 0.00306 0.99031 A51 1.93230 -0.01085 0.00000 -0.02691 -0.02702 1.90528 A52 1.94609 0.00263 0.00000 0.02244 0.02259 1.96869 A53 1.80333 0.00400 0.00000 0.03095 0.03131 1.83464 A54 0.75534 0.00209 0.00000 0.00734 0.00726 0.76260 A55 1.51409 0.00185 0.00000 0.01845 0.01869 1.53278 A56 1.88313 0.00086 0.00000 0.01550 0.01572 1.89885 A57 2.26941 0.00396 0.00000 0.02582 0.02597 2.29538 A58 1.44090 0.00223 0.00000 0.02762 0.02799 1.46889 A59 1.85198 0.00532 0.00000 0.02372 0.02389 1.87587 A60 2.13851 -0.00911 0.00000 -0.04562 -0.04576 2.09276 A61 2.29264 0.00379 0.00000 0.02194 0.02190 2.31455 A62 1.94603 0.00263 0.00000 0.02247 0.02262 1.96865 A63 1.80337 0.00400 0.00000 0.03095 0.03130 1.83467 A64 0.75506 0.00209 0.00000 0.00735 0.00728 0.76234 A65 1.51422 0.00185 0.00000 0.01847 0.01871 1.53292 A66 1.88294 0.00086 0.00000 0.01550 0.01572 1.89866 A67 2.26925 0.00396 0.00000 0.02586 0.02601 2.29526 A68 1.44114 0.00223 0.00000 0.02762 0.02798 1.46912 A69 1.85198 0.00532 0.00000 0.02372 0.02389 1.87587 A70 2.13852 -0.00911 0.00000 -0.04564 -0.04578 2.09274 A71 2.29264 0.00380 0.00000 0.02196 0.02192 2.31456 A72 0.86579 0.00201 0.00000 0.00900 0.00895 0.87474 A73 1.87865 -0.00106 0.00000 -0.00046 -0.00055 1.87810 A74 0.80421 0.00222 0.00000 0.01785 0.01798 0.82219 A75 0.93498 -0.00096 0.00000 0.00785 0.00787 0.94285 A76 1.30628 0.00335 0.00000 0.01859 0.01859 1.32487 A77 1.57575 0.00018 0.00000 -0.00354 -0.00357 1.57218 A78 2.06865 0.00001 0.00000 0.02721 0.02727 2.09592 A79 0.84482 0.00155 0.00000 0.01150 0.01165 0.85646 A80 0.96524 0.00272 0.00000 0.01278 0.01283 0.97806 A81 2.29683 0.00199 0.00000 0.01155 0.01163 2.30846 A82 1.31738 -0.00189 0.00000 0.00977 0.00971 1.32709 A83 2.22023 -0.00244 0.00000 0.02734 0.02731 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0.02691 1.78743 D194 1.34156 -0.00248 0.00000 0.01617 0.01605 1.35760 D195 1.73636 -0.00073 0.00000 0.02829 0.02832 1.76468 D196 2.27620 -0.00340 0.00000 0.02402 0.02393 2.30013 D197 2.64443 0.00101 0.00000 0.03474 0.03461 2.67905 D198 0.00044 -0.00001 0.00000 -0.00006 -0.00006 0.00038 D199 -2.72676 -0.00271 0.00000 0.04397 0.04369 -2.68307 D200 -1.79650 0.00190 0.00000 -0.01698 -0.01673 -1.81324 D201 -2.21547 0.00024 0.00000 -0.02775 -0.02759 -2.24307 D202 -1.82067 0.00198 0.00000 -0.01562 -0.01532 -1.83599 D203 -1.28082 -0.00068 0.00000 -0.01989 -0.01971 -1.30054 D204 -0.91259 0.00373 0.00000 -0.00917 -0.00903 -0.92162 D205 2.72659 0.00271 0.00000 -0.04397 -0.04370 2.68290 D206 -0.00060 0.00001 0.00000 0.00005 0.00005 -0.00055 Item Value Threshold Converged? Maximum Force 0.062462 0.000450 NO RMS Force 0.006731 0.000300 NO Maximum Displacement 0.076588 0.001800 NO RMS Displacement 0.011296 0.001200 NO Predicted change in Energy=-1.215452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248993 1.353131 0.293187 2 6 0 -1.249461 -1.353395 0.292906 3 6 0 -0.816428 -0.698097 1.431852 4 6 0 -0.816111 0.697430 1.431997 5 1 0 -1.090929 2.426846 0.214445 6 1 0 -1.092001 -2.427192 0.214101 7 1 0 -0.281228 -1.239085 2.207763 8 1 0 -0.280514 1.238018 2.207907 9 6 0 -2.374803 0.771708 -0.518007 10 1 0 -2.350711 1.159642 -1.547690 11 1 0 -3.317986 1.128354 -0.065970 12 6 0 -2.374703 -0.771382 -0.518641 13 1 0 -3.318264 -1.128562 -0.067841 14 1 0 -2.349641 -1.158414 -1.548654 15 8 0 2.031500 0.000161 0.352693 16 6 0 1.455982 1.143286 -0.221610 17 6 0 1.456279 -1.143102 -0.221655 18 6 0 0.321745 0.694439 -1.067385 19 8 0 1.909009 2.234069 0.025927 20 6 0 0.322139 -0.694511 -1.067659 21 8 0 1.909479 -2.233782 0.026021 22 1 0 -0.073022 1.332745 -1.841952 23 1 0 -0.072670 -1.332776 -1.842217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.706527 0.000000 3 C 2.385625 1.383520 0.000000 4 C 1.383552 2.385625 1.395527 0.000000 5 H 1.088140 3.784377 3.364922 2.132800 0.000000 6 H 3.784407 1.088137 2.132751 3.364914 4.854037 7 H 3.364781 2.148771 1.086805 2.153602 4.250645 8 H 2.148803 3.364745 2.153604 1.086801 2.458451 9 C 1.504505 2.537724 2.896689 2.497509 2.219075 10 H 2.154077 3.303922 3.831825 3.383367 2.509576 11 H 2.111931 3.250642 3.440521 2.947707 2.593163 12 C 2.537685 1.504500 2.497602 2.896827 3.523372 13 H 3.251311 2.112021 2.948484 3.441588 4.204952 14 H 3.303280 2.154010 3.383200 3.831468 4.188909 15 O 3.549042 3.549703 3.124555 3.124094 3.956953 16 C 2.761511 3.717199 3.359833 2.845279 2.885208 17 C 3.716819 2.762250 2.845578 3.359447 4.407152 18 C 2.179965 2.917654 3.079087 2.746203 2.576813 19 O 3.289446 4.787182 4.242904 3.429952 3.012031 20 C 2.917738 2.180641 2.746617 3.079187 3.658336 21 O 4.786781 3.290169 3.430052 4.242359 5.546116 22 H 2.437651 3.627255 3.923616 3.416804 2.542038 23 H 3.627366 2.438034 3.416945 3.923636 4.404709 6 7 8 9 10 6 H 0.000000 7 H 2.458382 0.000000 8 H 4.250593 2.477103 0.000000 9 C 3.523425 3.981980 3.469020 0.000000 10 H 4.189705 4.913255 4.289099 1.100600 0.000000 11 H 4.204207 4.471748 3.795890 1.105047 1.769773 12 C 2.218995 3.469102 3.982134 1.543090 2.188234 13 H 2.592716 3.796601 4.472992 2.168823 2.891709 14 H 2.509733 4.288998 4.912833 2.188204 2.318056 15 O 3.958220 3.213366 3.212400 4.557292 4.915244 16 C 4.407990 3.820398 2.987800 3.860160 4.031088 17 C 2.886607 2.988346 3.819550 4.293194 4.642647 18 C 3.658615 3.850803 3.374275 2.753027 2.754837 19 O 5.546965 4.649768 3.247640 4.559102 4.666463 20 C 2.577768 3.374760 3.850610 3.118560 3.288227 21 O 3.013580 3.247863 4.648666 5.261560 5.669313 22 H 4.404860 4.801859 4.056278 2.713999 2.303133 23 H 2.542680 4.056428 4.801634 3.388540 3.389449 11 12 13 14 15 11 H 0.000000 12 C 2.168800 0.000000 13 H 2.256917 1.105036 0.000000 14 H 2.892292 1.100612 1.769725 0.000000 15 O 5.483165 4.557316 5.483688 4.914449 0.000000 16 C 4.776528 4.292824 5.289458 4.641297 1.402776 17 C 5.289363 3.860415 4.777042 4.030656 1.402785 18 C 3.799836 3.117785 4.191906 3.286485 2.328499 19 O 5.343457 5.261129 6.216145 5.667834 2.261001 20 C 4.192462 2.753233 3.800075 2.754083 2.328494 21 O 6.216013 4.559549 5.344120 4.666489 2.260996 22 H 3.704819 3.387660 4.442645 3.387460 3.319829 23 H 4.443455 2.714106 3.704590 2.302429 3.319922 16 17 18 19 20 16 C 0.000000 17 C 2.286389 0.000000 18 C 1.484350 2.319264 0.000000 19 O 1.206779 3.416365 2.466820 0.000000 20 C 2.319245 1.484328 1.388950 3.505804 0.000000 21 O 3.416368 1.206779 3.505840 4.467851 2.466807 22 H 2.235902 3.330758 1.078531 2.868764 2.205776 23 H 3.330770 2.236042 2.205795 4.487694 1.078516 21 22 23 21 O 0.000000 22 H 4.487733 0.000000 23 H 2.868978 2.665522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253749 1.353159 0.299292 2 6 0 -1.254287 -1.353368 0.298998 3 6 0 -0.814005 -0.698087 1.435170 4 6 0 -0.813651 0.697440 1.435322 5 1 0 -1.096162 2.426870 0.219552 6 1 0 -1.097359 -2.427167 0.219186 7 1 0 -0.273895 -1.239093 2.207659 8 1 0 -0.273117 1.238010 2.207814 9 6 0 -2.384709 0.771769 -0.504731 10 1 0 -2.367155 1.159708 -1.534544 11 1 0 -3.324990 1.128436 -0.046703 12 6 0 -2.384653 -0.771321 -0.505375 13 1 0 -3.325337 -1.128479 -0.048586 14 1 0 -2.366151 -1.158347 -1.535528 15 8 0 2.027021 0.000106 0.337929 16 6 0 1.447893 1.143249 -0.232697 17 6 0 1.448131 -1.143140 -0.232757 18 6 0 0.308288 0.694435 -1.071245 19 8 0 1.902512 2.234019 0.011961 20 6 0 0.308646 -0.694514 -1.071530 21 8 0 1.902870 -2.233832 0.012025 22 1 0 -0.091380 1.332756 -1.843283 23 1 0 -0.091097 -1.332766 -1.843565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2444615 0.8878968 0.6687231 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0660727425 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.446084038979E-01 A.U. after 14 cycles Convg = 0.9194D-08 -V/T = 0.9991 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 -0.018250172 -0.005329115 -0.003632966 2 6 -0.018251362 0.005333538 -0.003642312 3 6 0.002015919 -0.000464579 -0.005023429 4 6 0.002015034 0.000466138 -0.005028620 5 1 0.001326464 0.009634652 -0.004152574 6 1 0.001341525 -0.009630286 -0.004167135 7 1 0.003353124 -0.005349737 0.008987814 8 1 0.003354532 0.005348205 0.008991336 9 6 0.017893691 -0.015610356 0.011361351 10 1 0.001880392 0.003299269 -0.012537526 11 1 -0.011337984 0.003661447 0.005637790 12 6 0.017894320 0.015600921 0.011361829 13 1 -0.011340936 -0.003666312 0.005636233 14 1 0.001887311 -0.003290273 -0.012538784 15 8 0.024734660 0.000003238 0.011580024 16 6 -0.018941999 -0.020605423 -0.008066940 17 6 -0.018952854 0.020595149 -0.008098182 18 6 -0.000905374 0.005599076 -0.003220465 19 8 0.016685758 0.021935544 0.011043327 20 6 -0.000980715 -0.005591380 -0.003148105 21 8 0.016689693 -0.021931225 0.011047636 22 1 -0.006063464 0.006881096 -0.006198237 23 1 -0.006047561 -0.006889589 -0.006192067 ------------------------------------------------------------------- Cartesian Forces: Max 0.024734660 RMS 0.010690702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028356428 RMS 0.003227909 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01451 -0.00003 0.00099 0.00167 0.00252 Eigenvalues --- 0.00433 0.00441 0.00573 0.00589 0.00601 Eigenvalues --- 0.00662 0.00740 0.00824 0.00847 0.00999 Eigenvalues --- 0.01138 0.01292 0.01314 0.01444 0.01675 Eigenvalues --- 0.01790 0.01985 0.02038 0.02117 0.02141 Eigenvalues --- 0.02499 0.02671 0.03306 0.03336 0.03611 Eigenvalues --- 0.04283 0.04296 0.05057 0.05080 0.05313 Eigenvalues --- 0.05760 0.06367 0.06903 0.07457 0.12520 Eigenvalues --- 0.13746 0.15814 0.16691 0.22125 0.24987 Eigenvalues --- 0.26935 0.27463 0.28485 0.29735 0.29990 Eigenvalues --- 0.30562 0.35128 0.35441 0.37980 0.38612 Eigenvalues --- 0.39429 0.39585 0.41661 0.41715 0.46576 Eigenvalues --- 0.66493 1.31125 1.32311 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 -0.30630 -0.30605 -0.19726 -0.19719 -0.15032 R12 R19 R16 D199 D205 1 -0.15026 -0.14281 -0.14279 0.13684 -0.13684 RFO step: Lambda0=3.908818622D-04 Lambda=-1.06371126D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01336409 RMS(Int)= 0.00040065 Iteration 2 RMS(Cart)= 0.00029356 RMS(Int)= 0.00021228 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61454 0.00318 0.00000 0.02063 0.02039 2.63492 R2 2.05629 0.00723 0.00000 0.02450 0.02442 2.08070 R3 2.84310 -0.00477 0.00000 -0.02497 -0.02496 2.81814 R4 5.21850 0.00367 0.00000 0.02650 0.02630 5.24480 R5 4.11954 -0.00053 0.00000 -0.05171 -0.05155 4.06799 R6 4.60649 0.00211 0.00000 -0.03822 -0.03801 4.56848 R7 2.61447 0.00318 0.00000 0.02064 0.02039 2.63486 R8 2.05628 0.00723 0.00000 0.02450 0.02442 2.08070 R9 2.84309 -0.00477 0.00000 -0.02497 -0.02496 2.81813 R10 5.21990 0.00367 0.00000 0.02642 0.02622 5.24611 R11 4.12081 -0.00054 0.00000 -0.05199 -0.05182 4.06899 R12 4.60722 0.00210 0.00000 -0.03856 -0.03835 4.56887 R13 2.63716 0.00573 0.00000 -0.00012 -0.00034 2.63683 R14 2.05376 0.01073 0.00000 0.02406 0.02406 2.07783 R15 5.37736 -0.00010 0.00000 -0.00596 -0.00618 5.37119 R16 5.19035 0.00109 0.00000 -0.05785 -0.05778 5.13257 R17 2.05376 0.01073 0.00000 0.02407 0.02407 2.07782 R18 5.37680 -0.00010 0.00000 -0.00587 -0.00609 5.37071 R19 5.18957 0.00110 0.00000 -0.05755 -0.05748 5.13209 R20 5.45225 0.00293 0.00000 0.03761 0.03756 5.48982 R21 4.86947 0.00095 0.00000 -0.04534 -0.04515 4.82432 R22 5.45490 0.00292 0.00000 0.03721 0.03717 5.49206 R23 4.87127 0.00094 0.00000 -0.04585 -0.04566 4.82561 R24 2.07983 0.01048 0.00000 0.03389 0.03353 2.11336 R25 2.08824 0.01317 0.00000 0.03549 0.03549 2.12373 R26 2.91602 -0.00258 0.00000 -0.03476 -0.03461 2.88141 R27 5.20247 -0.00210 0.00000 -0.03610 -0.03619 5.16628 R28 5.12871 0.00064 0.00000 -0.02077 -0.02072 5.10799 R29 5.20589 -0.00051 0.00000 -0.02193 -0.02174 5.18415 R30 2.08822 0.01317 0.00000 0.03550 0.03550 2.12372 R31 2.07986 0.01047 0.00000 0.03388 0.03352 2.11337 R32 5.20286 -0.00210 0.00000 -0.03632 -0.03641 5.16645 R33 5.12892 0.00064 0.00000 -0.02097 -0.02092 5.10799 R34 5.20446 -0.00051 0.00000 -0.02197 -0.02178 5.18268 R35 2.65086 0.01122 0.00000 0.01206 0.01223 2.66310 R36 2.65088 0.01122 0.00000 0.01207 0.01225 2.66314 R37 2.80501 0.00636 0.00000 0.00609 0.00625 2.81126 R38 2.28048 0.02836 0.00000 0.02392 0.02392 2.30440 R39 2.80497 0.00635 0.00000 0.00607 0.00624 2.81121 R40 2.28048 0.02836 0.00000 0.02392 0.02392 2.30440 R41 2.62473 0.00750 0.00000 0.03514 0.03498 2.65972 R42 2.03813 0.00707 0.00000 0.02394 0.02383 2.06196 R43 2.03810 0.00707 0.00000 0.02394 0.02383 2.06193 A1 2.07346 -0.00107 0.00000 0.00753 0.00734 2.08080 A2 2.08837 -0.00001 0.00000 -0.00191 -0.00189 2.08648 A3 2.17251 0.00121 0.00000 -0.00293 -0.00288 2.16963 A4 2.03869 0.00157 0.00000 -0.00167 -0.00155 2.03715 A5 1.44526 -0.00219 0.00000 -0.01595 -0.01599 1.42927 A6 2.21817 0.00142 0.00000 0.00541 0.00516 2.22333 A7 0.88089 0.00227 0.00000 0.00583 0.00575 0.88664 A8 2.07343 -0.00107 0.00000 0.00755 0.00737 2.08079 A9 2.08854 -0.00001 0.00000 -0.00191 -0.00189 2.08665 A10 2.17227 0.00121 0.00000 -0.00293 -0.00288 2.16940 A11 2.03858 0.00158 0.00000 -0.00162 -0.00150 2.03709 A12 1.44554 -0.00220 0.00000 -0.01614 -0.01618 1.42936 A13 2.21765 0.00142 0.00000 0.00541 0.00516 2.22281 A14 0.88073 0.00227 0.00000 0.00582 0.00574 0.88647 A15 2.06440 -0.00140 0.00000 -0.00508 -0.00509 2.05931 A16 2.10145 0.00144 0.00000 0.00700 0.00681 2.10826 A17 2.09162 0.00023 0.00000 0.00562 0.00526 2.09687 A18 1.72770 0.00043 0.00000 -0.00146 -0.00157 1.72613 A19 1.56949 0.00017 0.00000 0.00339 0.00343 1.57292 A20 1.51446 -0.00039 0.00000 0.02064 0.02072 1.53518 A21 2.03333 0.00070 0.00000 0.02128 0.02117 2.05450 A22 2.06436 -0.00140 0.00000 -0.00508 -0.00510 2.05927 A23 2.10146 0.00144 0.00000 0.00701 0.00682 2.10827 A24 2.09162 0.00023 0.00000 0.00563 0.00526 2.09688 A25 1.72827 0.00043 0.00000 -0.00148 -0.00159 1.72668 A26 1.56971 0.00017 0.00000 0.00338 0.00342 1.57313 A27 1.51421 -0.00040 0.00000 0.02068 0.02076 1.53497 A28 2.03322 0.00070 0.00000 0.02131 0.02121 2.05443 A29 1.93033 0.00002 0.00000 -0.00379 -0.00369 1.92664 A30 1.86858 -0.00060 0.00000 0.00346 0.00344 1.87202 A31 1.96777 0.00163 0.00000 0.00955 0.00949 1.97726 A32 1.86255 0.00069 0.00000 -0.00043 -0.00037 1.86218 A33 1.93060 -0.00115 0.00000 -0.00801 -0.00809 1.92251 A34 0.99104 -0.00158 0.00000 -0.00358 -0.00351 0.98753 A35 1.89966 -0.00063 0.00000 -0.00085 -0.00089 1.89877 A36 2.75634 -0.00024 0.00000 -0.00464 -0.00464 2.75169 A37 2.59967 -0.00128 0.00000 -0.00952 -0.00953 2.59015 A38 1.54258 0.00096 0.00000 0.00653 0.00655 1.54913 A39 1.77876 0.00174 0.00000 0.00957 0.00958 1.78833 A40 1.96782 0.00163 0.00000 0.00955 0.00949 1.97731 A41 1.86872 -0.00060 0.00000 0.00340 0.00338 1.87210 A42 1.93023 0.00002 0.00000 -0.00376 -0.00366 1.92658 A43 1.89970 -0.00063 0.00000 -0.00083 -0.00087 1.89883 A44 1.93054 -0.00115 0.00000 -0.00800 -0.00808 1.92246 A45 1.54302 0.00096 0.00000 0.00652 0.00653 1.54955 A46 1.77940 0.00174 0.00000 0.00960 0.00961 1.78901 A47 1.86248 0.00069 0.00000 -0.00045 -0.00039 1.86209 A48 2.75649 -0.00025 0.00000 -0.00470 -0.00470 2.75178 A49 2.59889 -0.00129 0.00000 -0.00957 -0.00957 2.58933 A50 0.99031 -0.00157 0.00000 -0.00348 -0.00342 0.98689 A51 1.90528 -0.00523 0.00000 -0.02426 -0.02502 1.88026 A52 1.96869 0.00171 0.00000 0.03932 0.03931 2.00799 A53 1.83464 0.00231 0.00000 0.02881 0.02931 1.86395 A54 0.76260 0.00128 0.00000 0.00695 0.00682 0.76943 A55 1.53278 0.00113 0.00000 0.03765 0.03785 1.57063 A56 1.89885 0.00050 0.00000 0.00925 0.00963 1.90848 A57 2.29538 0.00241 0.00000 0.04459 0.04465 2.34003 A58 1.46889 0.00152 0.00000 0.03169 0.03245 1.50134 A59 1.87587 0.00293 0.00000 0.02567 0.02589 1.90176 A60 2.09276 -0.00517 0.00000 -0.05706 -0.05715 2.03560 A61 2.31455 0.00224 0.00000 0.03145 0.03125 2.34580 A62 1.96865 0.00171 0.00000 0.03935 0.03933 2.00798 A63 1.83467 0.00231 0.00000 0.02885 0.02935 1.86402 A64 0.76234 0.00128 0.00000 0.00698 0.00686 0.76920 A65 1.53292 0.00113 0.00000 0.03767 0.03787 1.57079 A66 1.89866 0.00050 0.00000 0.00931 0.00968 1.90834 A67 2.29526 0.00241 0.00000 0.04464 0.04470 2.33996 A68 1.46912 0.00152 0.00000 0.03172 0.03247 1.50159 A69 1.87587 0.00293 0.00000 0.02567 0.02589 1.90176 A70 2.09274 -0.00517 0.00000 -0.05708 -0.05717 2.03557 A71 2.31456 0.00224 0.00000 0.03147 0.03127 2.34583 A72 0.87474 0.00104 0.00000 0.00552 0.00550 0.88024 A73 1.87810 -0.00063 0.00000 -0.00112 -0.00122 1.87688 A74 0.82219 0.00146 0.00000 0.01943 0.01954 0.84173 A75 0.94285 -0.00022 0.00000 0.00768 0.00773 0.95057 A76 1.32487 0.00194 0.00000 0.01717 0.01721 1.34208 A77 1.57218 -0.00017 0.00000 -0.00350 -0.00354 1.56864 A78 2.09592 0.00020 0.00000 0.01010 0.01010 2.10602 A79 0.85646 0.00090 0.00000 0.00616 0.00624 0.86270 A80 0.97806 0.00140 0.00000 0.00550 0.00551 0.98357 A81 2.30846 0.00101 0.00000 0.00942 0.00935 2.31781 A82 1.32709 -0.00114 0.00000 -0.01059 -0.01070 1.31639 A83 2.24755 -0.00090 0.00000 0.02748 0.02743 2.27498 A84 1.59918 -0.00096 0.00000 -0.00663 -0.00664 1.59254 A85 2.48089 0.00111 0.00000 0.03498 0.03504 2.51593 A86 1.74072 -0.00068 0.00000 -0.00687 -0.00699 1.73374 A87 0.95178 -0.00117 0.00000 -0.00321 -0.00317 0.94861 A88 1.87788 -0.00020 0.00000 -0.01054 -0.01075 1.86713 A89 2.10591 0.00087 0.00000 0.00266 0.00250 2.10841 A90 2.20408 -0.00021 0.00000 -0.00327 -0.00322 2.20086 A91 0.87487 0.00104 0.00000 0.00555 0.00553 0.88041 A92 1.87740 -0.00062 0.00000 -0.00086 -0.00096 1.87644 A93 0.82196 0.00146 0.00000 0.01949 0.01961 0.84157 A94 0.94277 -0.00022 0.00000 0.00773 0.00778 0.95055 A95 1.32489 0.00194 0.00000 0.01723 0.01727 1.34217 A96 1.57180 -0.00017 0.00000 -0.00327 -0.00332 1.56849 A97 2.09559 0.00020 0.00000 0.01008 0.01008 2.10567 A98 0.85625 0.00090 0.00000 0.00623 0.00631 0.86256 A99 0.97813 0.00140 0.00000 0.00556 0.00557 0.98370 A100 2.30758 0.00101 0.00000 0.00973 0.00965 2.31723 A101 1.32688 -0.00115 0.00000 -0.01069 -0.01081 1.31607 A102 2.24764 -0.00090 0.00000 0.02758 0.02753 2.27517 A103 1.59840 -0.00096 0.00000 -0.00642 -0.00644 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0.91120 D177 -1.76367 0.00014 0.00000 -0.03700 -0.03709 -1.80076 D178 1.83607 -0.00114 0.00000 -0.01191 -0.01218 1.82388 D179 -0.51256 0.00126 0.00000 0.00544 0.00548 -0.50708 D180 -0.94238 0.00021 0.00000 -0.00772 -0.00777 -0.95015 D181 -0.53531 0.00135 0.00000 0.01304 0.01326 -0.52205 D182 0.00014 0.00000 0.00000 0.00003 0.00003 0.00018 D183 0.37906 0.00218 0.00000 0.00949 0.00947 0.38853 D184 -2.29961 0.00149 0.00000 -0.02394 -0.02382 -2.32343 D185 1.30013 0.00021 0.00000 0.00114 0.00108 1.30121 D186 -0.89141 -0.00093 0.00000 -0.00397 -0.00392 -0.89532 D187 -1.32123 -0.00197 0.00000 -0.01713 -0.01717 -1.33840 D188 -0.91416 -0.00083 0.00000 0.00363 0.00386 -0.91030 D189 -0.37871 -0.00218 0.00000 -0.00938 -0.00937 -0.38807 D190 0.00021 0.00000 0.00000 0.00008 0.00007 0.00028 D191 -2.67846 -0.00070 0.00000 -0.03336 -0.03322 -2.71168 D192 0.92128 -0.00198 0.00000 -0.00827 -0.00832 0.91297 D193 1.78743 -0.00023 0.00000 0.02922 0.02913 1.81656 D194 1.35760 -0.00128 0.00000 0.01605 0.01588 1.37349 D195 1.76468 -0.00014 0.00000 0.03682 0.03691 1.80159 D196 2.30013 -0.00149 0.00000 0.02380 0.02368 2.32381 D197 2.67905 0.00069 0.00000 0.03326 0.03312 2.71217 D198 0.00038 0.00000 0.00000 -0.00017 -0.00017 0.00021 D199 -2.68307 -0.00128 0.00000 0.02492 0.02473 -2.65833 D200 -1.81324 0.00105 0.00000 0.00449 0.00459 -1.80865 D201 -2.24307 0.00001 0.00000 -0.00867 -0.00866 -2.25173 D202 -1.83599 0.00115 0.00000 0.01209 0.01236 -1.82363 D203 -1.30054 -0.00020 0.00000 -0.00092 -0.00086 -1.30140 D204 -0.92162 0.00198 0.00000 0.00853 0.00858 -0.91305 D205 2.68290 0.00128 0.00000 -0.02490 -0.02472 2.65818 D206 -0.00055 0.00000 0.00000 0.00019 0.00019 -0.00037 Item Value Threshold Converged? Maximum Force 0.028356 0.000450 NO RMS Force 0.003228 0.000300 NO Maximum Displacement 0.099186 0.001800 NO RMS Displacement 0.013382 0.001200 NO Predicted change in Energy=-5.803407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258409 1.351894 0.280401 2 6 0 -1.258882 -1.352149 0.280114 3 6 0 -0.809209 -0.698009 1.426411 4 6 0 -0.808899 0.697340 1.426562 5 1 0 -1.103235 2.437852 0.185812 6 1 0 -1.104157 -2.438154 0.185351 7 1 0 -0.289097 -1.250338 2.222278 8 1 0 -0.288436 1.249276 2.222469 9 6 0 -2.375346 0.762554 -0.512752 10 1 0 -2.353785 1.148259 -1.562254 11 1 0 -3.336099 1.124323 -0.055509 12 6 0 -2.375259 -0.762221 -0.513379 13 1 0 -3.336372 -1.124539 -0.057344 14 1 0 -2.352774 -1.147016 -1.563203 15 8 0 2.083986 0.000158 0.327895 16 6 0 1.462454 1.138257 -0.223841 17 6 0 1.462701 -1.138079 -0.223889 18 6 0 0.304475 0.703701 -1.050503 19 8 0 1.957534 2.218408 0.050374 20 6 0 0.304753 -0.703761 -1.050671 21 8 0 1.957985 -2.218114 0.050413 22 1 0 -0.092771 1.346613 -1.837557 23 1 0 -0.092491 -1.346722 -1.837661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704043 0.000000 3 C 2.391071 1.394310 0.000000 4 C 1.394340 2.391074 1.395349 0.000000 5 H 1.101060 3.794368 3.385139 2.157655 0.000000 6 H 3.794376 1.101057 2.157621 3.385130 4.876007 7 H 3.388519 2.173212 1.099540 2.167212 4.291009 8 H 2.173248 3.388499 2.167218 1.099538 2.494911 9 C 1.491295 2.519345 2.889011 2.493782 2.216502 10 H 2.153299 3.293202 3.837518 3.394558 2.506524 11 H 2.116936 3.249675 3.449950 2.960673 2.601783 12 C 2.519310 1.491290 2.493877 2.889147 3.513884 13 H 3.250342 2.116991 2.961420 3.450991 4.211491 14 H 3.292576 2.153252 3.394405 3.837172 4.179914 15 O 3.605697 3.606353 3.172499 3.172053 4.015087 16 C 2.775427 3.723138 3.354945 2.842056 2.905085 17 C 3.722729 2.776123 2.842310 3.354537 4.420313 18 C 2.152689 2.905365 3.056172 2.715786 2.552921 19 O 3.338569 4.811131 4.248980 3.443935 3.071612 20 C 2.905330 2.153218 2.716040 3.056139 3.658012 21 O 4.810721 3.339294 3.444045 4.248447 5.573816 22 H 2.417537 3.623211 3.917556 3.404242 2.511148 23 H 3.623269 2.417740 3.404214 3.917471 4.408973 6 7 8 9 10 6 H 0.000000 7 H 2.494855 0.000000 8 H 4.290966 2.499614 0.000000 9 C 3.513945 3.985544 3.474698 0.000000 10 H 4.180677 4.933446 4.312772 1.118342 0.000000 11 H 4.210798 4.484590 3.806973 1.123829 1.798831 12 C 2.216456 3.474788 3.985701 1.524775 2.179572 13 H 2.601398 3.807674 4.485806 2.166123 2.897558 14 H 2.506696 4.312691 4.933053 2.179545 2.295275 15 O 4.016210 3.283893 3.283001 4.601476 4.958288 16 C 4.421046 3.841460 3.010378 3.866954 4.044148 17 C 2.906275 3.010836 3.840653 4.292605 4.645873 18 C 3.658255 3.857680 3.370689 2.733877 2.743332 19 O 5.574561 4.668695 3.271329 4.605482 4.725808 20 C 2.553604 3.370993 3.857417 3.101994 3.280171 21 O 3.073002 3.271539 4.667658 5.289546 5.703028 22 H 4.409027 4.823376 4.065903 2.703032 2.286334 23 H 2.511428 4.065839 4.823096 3.378736 3.378495 11 12 13 14 15 11 H 0.000000 12 C 2.166080 0.000000 13 H 2.248862 1.123824 0.000000 14 H 2.898111 1.118348 1.798772 0.000000 15 O 5.548700 4.601504 5.549201 4.957529 0.000000 16 C 4.801524 4.292283 5.308172 4.644601 1.409250 17 C 5.308040 3.867171 4.801981 4.043722 1.409270 18 C 3.797461 3.101355 4.193399 3.278564 2.358308 19 O 5.406549 5.289145 6.261975 5.701619 2.239116 20 C 4.193809 2.733965 3.797571 2.742556 2.358308 21 O 6.261823 4.605919 5.407193 4.725849 2.239107 22 H 3.707328 3.377926 4.449348 3.376547 3.352670 23 H 4.450069 2.703034 3.706974 2.285626 3.352726 16 17 18 19 20 16 C 0.000000 17 C 2.276336 0.000000 18 C 1.487657 2.327430 0.000000 19 O 1.219436 3.403833 2.497773 0.000000 20 C 2.327434 1.487631 1.407462 3.533136 0.000000 21 O 3.403820 1.219436 3.533145 4.436521 2.497765 22 H 2.250825 3.346208 1.091143 2.920283 2.231871 23 H 3.346250 2.250870 2.231912 4.525199 1.091126 21 22 23 21 O 0.000000 22 H 4.525186 0.000000 23 H 2.920377 2.693335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271415 1.351934 0.291337 2 6 0 -1.271984 -1.352109 0.291058 3 6 0 -0.808999 -0.697983 1.432052 4 6 0 -0.808639 0.697366 1.432198 5 1 0 -1.117313 2.437888 0.194950 6 1 0 -1.118408 -2.438119 0.194506 7 1 0 -0.279693 -1.250329 2.221822 8 1 0 -0.278944 1.249285 2.222002 9 6 0 -2.397514 0.762633 -0.488783 10 1 0 -2.388137 1.148336 -1.538465 11 1 0 -3.352876 1.124435 -0.020407 12 6 0 -2.397487 -0.762143 -0.489409 13 1 0 -3.353248 -1.124427 -0.022236 14 1 0 -2.387215 -1.146939 -1.539422 15 8 0 2.071260 0.000083 0.299990 16 6 0 1.443397 1.138204 -0.244488 17 6 0 1.443566 -1.138132 -0.244536 18 6 0 0.275876 0.703686 -1.057638 19 8 0 1.941667 2.218338 0.023954 20 6 0 0.276103 -0.703775 -1.057807 21 8 0 1.941967 -2.218184 0.023994 22 1 0 -0.130467 1.346612 -1.840023 23 1 0 -0.130281 -1.346723 -1.840127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568077 0.8749744 0.6621529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0710946128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.506833719569E-01 A.U. after 15 cycles Convg = 0.2769D-08 -V/T = 0.9989 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 -0.001214261 0.001020348 -0.001490320 2 6 -0.001214476 -0.001017342 -0.001497020 3 6 0.002566821 0.002064480 -0.000067812 4 6 0.002564997 -0.002064989 -0.000071514 5 1 -0.000180349 0.001056546 -0.001354568 6 1 -0.000169857 -0.001052452 -0.001363252 7 1 -0.000776900 -0.000851891 0.001192313 8 1 -0.000778552 0.000852655 0.001193724 9 6 0.001461975 -0.001533195 0.001762253 10 1 0.000498954 0.000679613 -0.001983428 11 1 -0.001476609 0.000810023 0.000197597 12 6 0.001464995 0.001525457 0.001750407 13 1 -0.001475294 -0.000804686 0.000204790 14 1 0.000498812 -0.000681261 -0.001986437 15 8 0.003644760 -0.000001823 -0.002828534 16 6 -0.001343084 -0.000850654 0.000418668 17 6 -0.001344935 0.000846459 0.000413057 18 6 -0.002167453 0.002997064 0.001694529 19 8 0.001482604 0.001886722 0.001749639 20 6 -0.002207608 -0.002991453 0.001737630 21 8 0.001482735 -0.001886056 0.001748524 22 1 -0.000662568 0.000724077 -0.000709374 23 1 -0.000654707 -0.000727644 -0.000710872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644760 RMS 0.001491493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002799585 RMS 0.000431488 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01698 -0.00003 0.00099 0.00241 0.00268 Eigenvalues --- 0.00432 0.00451 0.00572 0.00600 0.00621 Eigenvalues --- 0.00662 0.00744 0.00823 0.00847 0.01002 Eigenvalues --- 0.01138 0.01291 0.01440 0.01444 0.01673 Eigenvalues --- 0.01787 0.01988 0.02037 0.02114 0.02140 Eigenvalues --- 0.02496 0.02669 0.03304 0.03313 0.03609 Eigenvalues --- 0.04282 0.04294 0.05054 0.05077 0.05310 Eigenvalues --- 0.05814 0.06365 0.06901 0.07452 0.12518 Eigenvalues --- 0.13738 0.15785 0.16678 0.22111 0.24994 Eigenvalues --- 0.26918 0.27320 0.28477 0.29680 0.29978 Eigenvalues --- 0.30544 0.35089 0.35327 0.37959 0.38609 Eigenvalues --- 0.39279 0.39582 0.41644 0.41712 0.46547 Eigenvalues --- 0.66294 1.31122 1.32059 Eigenvectors required to have negative eigenvalues: R5 R11 R23 R21 R6 1 0.30619 0.30603 0.19556 0.19551 0.14986 R12 R16 R19 D199 D205 1 0.14983 0.14312 0.14308 -0.13436 0.13434 RFO step: Lambda0=1.460856849D-04 Lambda=-9.75526806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00974462 RMS(Int)= 0.00019914 Iteration 2 RMS(Cart)= 0.00015447 RMS(Int)= 0.00012279 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63492 0.00142 0.00000 -0.00252 -0.00249 2.63243 R2 2.08070 0.00088 0.00000 0.00271 0.00280 2.08351 R3 2.81814 0.00010 0.00000 -0.00092 -0.00083 2.81731 R4 5.24480 0.00035 0.00000 0.06206 0.06200 5.30679 R5 4.06799 -0.00057 0.00000 0.03373 0.03374 4.10173 R6 4.56848 -0.00016 0.00000 -0.01193 -0.01202 4.55646 R7 2.63486 0.00142 0.00000 -0.00249 -0.00247 2.63239 R8 2.08070 0.00088 0.00000 0.00271 0.00281 2.08350 R9 2.81813 0.00009 0.00000 -0.00091 -0.00083 2.81730 R10 5.24611 0.00035 0.00000 0.06164 0.06158 5.30769 R11 4.06899 -0.00057 0.00000 0.03326 0.03327 4.10226 R12 4.56887 -0.00016 0.00000 -0.01209 -0.01219 4.55668 R13 2.63683 0.00027 0.00000 0.00439 0.00434 2.64117 R14 2.07783 0.00092 0.00000 0.00233 0.00233 2.08016 R15 5.37119 -0.00002 0.00000 0.03101 0.03095 5.40213 R16 5.13257 0.00001 0.00000 -0.00676 -0.00673 5.12584 R17 2.07782 0.00092 0.00000 0.00233 0.00233 2.08016 R18 5.37071 -0.00002 0.00000 0.03115 0.03108 5.40179 R19 5.13209 0.00001 0.00000 -0.00652 -0.00650 5.12560 R20 5.48982 0.00063 0.00000 0.06615 0.06623 5.55604 R21 4.82432 -0.00022 0.00000 0.02877 0.02882 4.85314 R22 5.49206 0.00063 0.00000 0.06534 0.06542 5.55748 R23 4.82561 -0.00023 0.00000 0.02811 0.02816 4.85377 R24 2.11336 0.00135 0.00000 0.00589 0.00588 2.11924 R25 2.12373 0.00160 0.00000 0.00453 0.00453 2.12826 R26 2.88141 0.00117 0.00000 -0.00137 -0.00122 2.88019 R27 5.16628 -0.00025 0.00000 0.01123 0.01124 5.17752 R28 5.10799 0.00004 0.00000 -0.03201 -0.03202 5.07597 R29 5.18415 -0.00004 0.00000 -0.01451 -0.01456 5.16959 R30 2.12372 0.00160 0.00000 0.00453 0.00453 2.12825 R31 2.11337 0.00135 0.00000 0.00589 0.00588 2.11925 R32 5.16645 -0.00025 0.00000 0.01105 0.01105 5.17750 R33 5.10799 0.00004 0.00000 -0.03198 -0.03199 5.07600 R34 5.18268 -0.00004 0.00000 -0.01430 -0.01434 5.16834 R35 2.66310 0.00133 0.00000 0.00028 0.00052 2.66362 R36 2.66314 0.00133 0.00000 0.00026 0.00051 2.66365 R37 2.81126 0.00082 0.00000 0.00305 0.00285 2.81411 R38 2.30440 0.00267 0.00000 0.00242 0.00242 2.30682 R39 2.81121 0.00082 0.00000 0.00308 0.00288 2.81409 R40 2.30440 0.00267 0.00000 0.00242 0.00242 2.30682 R41 2.65972 0.00280 0.00000 0.00083 0.00043 2.66014 R42 2.06196 0.00098 0.00000 0.00310 0.00328 2.06524 R43 2.06193 0.00098 0.00000 0.00312 0.00329 2.06522 A1 2.08080 0.00027 0.00000 0.01182 0.01175 2.09255 A2 2.08648 -0.00018 0.00000 0.00549 0.00538 2.09186 A3 2.16963 0.00007 0.00000 -0.01421 -0.01421 2.15542 A4 2.03715 -0.00001 0.00000 -0.00653 -0.00671 2.03044 A5 1.42927 -0.00034 0.00000 -0.00534 -0.00534 1.42393 A6 2.22333 0.00018 0.00000 -0.01512 -0.01513 2.20820 A7 0.88664 0.00035 0.00000 -0.00556 -0.00559 0.88105 A8 2.08079 0.00027 0.00000 0.01182 0.01175 2.09254 A9 2.08665 -0.00018 0.00000 0.00545 0.00533 2.09198 A10 2.16940 0.00008 0.00000 -0.01411 -0.01412 2.15528 A11 2.03709 -0.00001 0.00000 -0.00651 -0.00669 2.03040 A12 1.42936 -0.00034 0.00000 -0.00545 -0.00546 1.42390 A13 2.22281 0.00018 0.00000 -0.01495 -0.01497 2.20784 A14 0.88647 0.00035 0.00000 -0.00552 -0.00555 0.88092 A15 2.05931 0.00010 0.00000 0.00419 0.00410 2.06341 A16 2.10826 0.00006 0.00000 -0.00018 -0.00029 2.10796 A17 2.09687 -0.00009 0.00000 0.00064 0.00054 2.09741 A18 1.72613 0.00020 0.00000 -0.00099 -0.00112 1.72501 A19 1.57292 0.00025 0.00000 -0.00030 -0.00033 1.57259 A20 1.53518 0.00012 0.00000 0.00905 0.00915 1.54432 A21 2.05450 0.00025 0.00000 0.00737 0.00738 2.06188 A22 2.05927 0.00010 0.00000 0.00420 0.00411 2.06338 A23 2.10827 0.00006 0.00000 -0.00019 -0.00030 2.10797 A24 2.09688 -0.00009 0.00000 0.00064 0.00054 2.09742 A25 1.72668 0.00020 0.00000 -0.00118 -0.00131 1.72538 A26 1.57313 0.00025 0.00000 -0.00039 -0.00043 1.57270 A27 1.53497 0.00012 0.00000 0.00914 0.00923 1.54420 A28 2.05443 0.00025 0.00000 0.00742 0.00743 2.06185 A29 1.92664 -0.00018 0.00000 -0.00461 -0.00453 1.92211 A30 1.87202 0.00006 0.00000 0.00147 0.00150 1.87351 A31 1.97726 0.00016 0.00000 0.00458 0.00445 1.98171 A32 1.86218 0.00004 0.00000 -0.00184 -0.00172 1.86045 A33 1.92251 0.00001 0.00000 -0.00276 -0.00270 1.91980 A34 0.98753 -0.00022 0.00000 -0.01237 -0.01227 0.97526 A35 1.89877 -0.00009 0.00000 0.00304 0.00288 1.90164 A36 2.75169 -0.00006 0.00000 0.00660 0.00649 2.75818 A37 2.59015 -0.00023 0.00000 -0.00870 -0.00860 2.58155 A38 1.54913 0.00016 0.00000 0.00028 0.00023 1.54936 A39 1.78833 0.00030 0.00000 0.00368 0.00362 1.79196 A40 1.97731 0.00016 0.00000 0.00456 0.00443 1.98174 A41 1.87210 0.00006 0.00000 0.00146 0.00148 1.87358 A42 1.92658 -0.00018 0.00000 -0.00459 -0.00451 1.92207 A43 1.89883 -0.00009 0.00000 0.00301 0.00285 1.90168 A44 1.92246 0.00001 0.00000 -0.00273 -0.00267 1.91979 A45 1.54955 0.00016 0.00000 0.00024 0.00018 1.54973 A46 1.78901 0.00030 0.00000 0.00358 0.00353 1.79254 A47 1.86209 0.00004 0.00000 -0.00182 -0.00171 1.86038 A48 2.75178 -0.00006 0.00000 0.00651 0.00640 2.75818 A49 2.58933 -0.00023 0.00000 -0.00855 -0.00846 2.58087 A50 0.98689 -0.00022 0.00000 -0.01221 -0.01211 0.97478 A51 1.88026 0.00014 0.00000 0.00132 0.00010 1.88036 A52 2.00799 0.00027 0.00000 0.02982 0.02961 2.03761 A53 1.86395 0.00027 0.00000 -0.01064 -0.01054 1.85341 A54 0.76943 0.00041 0.00000 -0.00468 -0.00467 0.76476 A55 1.57063 0.00006 0.00000 0.03635 0.03620 1.60683 A56 1.90848 0.00012 0.00000 -0.01276 -0.01273 1.89575 A57 2.34003 0.00047 0.00000 0.03158 0.03136 2.37139 A58 1.50134 0.00023 0.00000 -0.00384 -0.00374 1.49759 A59 1.90176 0.00013 0.00000 0.00249 0.00255 1.90430 A60 2.03560 -0.00039 0.00000 -0.00543 -0.00522 2.03038 A61 2.34580 0.00026 0.00000 0.00291 0.00264 2.34844 A62 2.00798 0.00027 0.00000 0.02980 0.02960 2.03758 A63 1.86402 0.00027 0.00000 -0.01061 -0.01051 1.85352 A64 0.76920 0.00041 0.00000 -0.00460 -0.00459 0.76461 A65 1.57079 0.00006 0.00000 0.03629 0.03614 1.60694 A66 1.90834 0.00012 0.00000 -0.01267 -0.01265 1.89569 A67 2.33996 0.00047 0.00000 0.03160 0.03137 2.37134 A68 1.50159 0.00023 0.00000 -0.00388 -0.00378 1.49782 A69 1.90176 0.00013 0.00000 0.00248 0.00254 1.90430 A70 2.03557 -0.00039 0.00000 -0.00541 -0.00520 2.03037 A71 2.34583 0.00026 0.00000 0.00289 0.00262 2.34845 A72 0.88024 0.00025 0.00000 0.00006 0.00005 0.88029 A73 1.87688 -0.00005 0.00000 -0.00001 -0.00002 1.87686 A74 0.84173 0.00053 0.00000 0.00155 0.00150 0.84323 A75 0.95057 0.00025 0.00000 0.00051 0.00048 0.95105 A76 1.34208 0.00054 0.00000 0.00190 0.00184 1.34392 A77 1.56864 -0.00025 0.00000 0.00030 0.00034 1.56898 A78 2.10602 0.00028 0.00000 -0.02207 -0.02208 2.08394 A79 0.86270 0.00022 0.00000 -0.00494 -0.00495 0.85775 A80 0.98357 0.00021 0.00000 -0.00468 -0.00471 0.97886 A81 2.31781 0.00018 0.00000 -0.00193 -0.00194 2.31586 A82 1.31639 -0.00026 0.00000 -0.02325 -0.02324 1.29315 A83 2.27498 0.00017 0.00000 0.01368 0.01370 2.28868 A84 1.59254 -0.00016 0.00000 -0.00035 -0.00030 1.59224 A85 2.51593 0.00038 0.00000 0.01131 0.01127 2.52720 A86 1.73374 -0.00006 0.00000 -0.00053 -0.00046 1.73327 A87 0.94861 -0.00019 0.00000 -0.02085 -0.02073 0.92788 A88 1.86713 -0.00017 0.00000 -0.00001 -0.00019 1.86694 A89 2.10841 0.00010 0.00000 0.00110 0.00130 2.10971 A90 2.20086 0.00006 0.00000 0.00497 0.00484 2.20570 A91 0.88041 0.00025 0.00000 0.00005 0.00004 0.88045 A92 1.87644 -0.00005 0.00000 0.00015 0.00014 1.87659 A93 0.84157 0.00053 0.00000 0.00163 0.00158 0.84314 A94 0.95055 0.00025 0.00000 0.00054 0.00051 0.95106 A95 1.34217 0.00054 0.00000 0.00192 0.00186 1.34402 A96 1.56849 -0.00025 0.00000 0.00039 0.00042 1.56891 A97 2.10567 0.00028 0.00000 -0.02190 -0.02191 2.08376 A98 0.86256 0.00022 0.00000 -0.00486 -0.00487 0.85770 A99 0.98370 0.00021 0.00000 -0.00467 -0.00470 0.97901 A100 2.31723 0.00018 0.00000 -0.00169 -0.00171 2.31553 A101 1.31607 -0.00026 0.00000 -0.02314 -0.02313 1.29294 A102 2.27517 0.00017 0.00000 0.01369 0.01371 2.28888 A103 1.59196 -0.00016 0.00000 -0.00017 -0.00011 1.59185 A104 2.51653 0.00038 0.00000 0.01123 0.01118 2.52772 A105 1.73296 -0.00006 0.00000 -0.00032 -0.00025 1.73271 A106 0.94862 -0.00019 0.00000 -0.02077 -0.02065 0.92797 A107 1.86716 -0.00017 0.00000 -0.00003 -0.00022 1.86694 A108 2.10855 0.00010 0.00000 0.00100 0.00119 2.10974 A109 2.20096 0.00007 0.00000 0.00493 0.00481 2.20577 D1 -2.95441 0.00003 0.00000 0.00012 0.00029 -2.95412 D2 -0.01944 0.00039 0.00000 0.02551 0.02565 0.00622 D3 0.61643 -0.00020 0.00000 -0.02616 -0.02620 0.59023 D4 -2.73178 0.00017 0.00000 -0.00077 -0.00084 -2.73262 D5 -1.19648 -0.00018 0.00000 -0.00780 -0.00785 -1.20432 D6 1.73850 0.00018 0.00000 0.01759 0.01751 1.75602 D7 -2.75509 0.00019 0.00000 0.02876 0.02879 -2.72630 D8 1.50571 0.00020 0.00000 0.03254 0.03237 1.53808 D9 -0.58978 0.00018 0.00000 0.02496 0.02502 -0.56476 D10 0.80529 -0.00010 0.00000 -0.00120 -0.00111 0.80417 D11 -1.21709 -0.00009 0.00000 0.00258 0.00247 -1.21462 D12 2.97060 -0.00011 0.00000 -0.00500 -0.00488 2.96572 D13 -1.04409 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0.90482 D177 -1.80076 -0.00018 0.00000 -0.02276 -0.02269 -1.82345 D178 1.82388 -0.00018 0.00000 -0.03519 -0.03513 1.78875 D179 -0.50708 0.00001 0.00000 0.00148 0.00144 -0.50563 D180 -0.95015 -0.00025 0.00000 -0.00058 -0.00055 -0.95070 D181 -0.52205 0.00012 0.00000 0.00771 0.00763 -0.51443 D182 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D183 0.38853 0.00026 0.00000 0.00145 0.00141 0.38994 D184 -2.32343 -0.00006 0.00000 -0.01489 -0.01490 -2.33833 D185 1.30121 -0.00006 0.00000 -0.02732 -0.02734 1.27387 D186 -0.89532 -0.00025 0.00000 0.00001 0.00000 -0.89532 D187 -1.33840 -0.00051 0.00000 -0.00206 -0.00200 -1.34039 D188 -0.91030 -0.00014 0.00000 0.00623 0.00618 -0.90412 D189 -0.38807 -0.00026 0.00000 -0.00150 -0.00147 -0.38954 D190 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 D191 -2.71168 -0.00032 0.00000 -0.01637 -0.01634 -2.72802 D192 0.91297 -0.00032 0.00000 -0.02880 -0.02879 0.88418 D193 1.81656 0.00007 0.00000 0.01626 0.01623 1.83279 D194 1.37349 -0.00019 0.00000 0.01420 0.01423 1.38772 D195 1.80159 0.00018 0.00000 0.02249 0.02241 1.82400 D196 2.32381 0.00006 0.00000 0.01475 0.01476 2.33857 D197 2.71217 0.00032 0.00000 0.01623 0.01620 2.72837 D198 0.00021 0.00000 0.00000 -0.00011 -0.00011 0.00010 D199 -2.65833 0.00000 0.00000 -0.01254 -0.01256 -2.67089 D200 -1.80865 0.00008 0.00000 0.02904 0.02902 -1.77963 D201 -2.25173 -0.00018 0.00000 0.02698 0.02703 -2.22470 D202 -1.82363 0.00018 0.00000 0.03526 0.03520 -1.78843 D203 -1.30140 0.00007 0.00000 0.02753 0.02755 -1.27385 D204 -0.91305 0.00033 0.00000 0.02900 0.02899 -0.88406 D205 2.65818 0.00001 0.00000 0.01266 0.01268 2.67086 D206 -0.00037 0.00000 0.00000 0.00024 0.00024 -0.00013 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.092121 0.001800 NO RMS Displacement 0.009743 0.001200 NO Predicted change in Energy=-4.694182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272112 1.357507 0.291238 2 6 0 -1.272441 -1.357694 0.290891 3 6 0 -0.807813 -0.699121 1.427050 4 6 0 -0.807588 0.698524 1.427224 5 1 0 -1.122220 2.444814 0.186843 6 1 0 -1.122834 -2.445016 0.186253 7 1 0 -0.295768 -1.252562 2.229059 8 1 0 -0.295299 1.251613 2.229318 9 6 0 -2.378123 0.762216 -0.511891 10 1 0 -2.340299 1.146096 -1.564919 11 1 0 -3.347749 1.127850 -0.070846 12 6 0 -2.378037 -0.761914 -0.512441 13 1 0 -3.347921 -1.128008 -0.072356 14 1 0 -2.339502 -1.145016 -1.565733 15 8 0 2.132735 0.000077 0.280576 16 6 0 1.478279 1.138473 -0.231778 17 6 0 1.478459 -1.138388 -0.231895 18 6 0 0.308752 0.703828 -1.044737 19 8 0 1.966748 2.219443 0.056412 20 6 0 0.308917 -0.703859 -1.044876 21 8 0 1.967088 -2.219298 0.056246 22 1 0 -0.107425 1.352042 -1.819979 23 1 0 -0.107181 -1.352075 -1.820142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715201 0.000000 3 C 2.394861 1.393002 0.000000 4 C 1.393020 2.394864 1.397645 0.000000 5 H 1.102544 3.806896 3.394303 2.164964 0.000000 6 H 3.806900 1.102543 2.164940 3.394295 4.889830 7 H 3.394239 2.172886 1.100775 2.170630 4.303982 8 H 2.172908 3.394228 2.170638 1.100773 2.505840 9 C 1.490855 2.522104 2.891517 2.496158 2.212839 10 H 2.151985 3.294437 3.834738 3.391525 2.497810 11 H 2.119461 3.258172 3.468831 2.980092 2.598803 12 C 2.522086 1.490852 2.496232 2.891625 3.514140 13 H 3.258677 2.119510 2.980657 3.469619 4.217344 14 H 3.293977 2.151954 3.391407 3.834474 4.176144 15 O 3.665476 3.665907 3.232661 3.232357 4.071887 16 C 2.808234 3.751066 3.369671 2.858502 2.940130 17 C 3.750840 2.808710 2.858687 3.369411 4.447270 18 C 2.170544 2.921292 3.053640 2.712349 2.568171 19 O 3.359806 4.831484 4.253804 3.448081 3.099924 20 C 2.921316 2.170822 2.712476 3.053612 3.671434 21 O 4.831270 3.360352 3.448205 4.253480 5.595964 22 H 2.411175 3.627080 3.903974 3.385505 2.500259 23 H 3.627234 2.411291 3.385482 3.903961 4.413010 6 7 8 9 10 6 H 0.000000 7 H 2.505801 0.000000 8 H 4.303951 2.504175 0.000000 9 C 3.514185 3.988525 3.477339 0.000000 10 H 4.176711 4.932335 4.311542 1.121456 0.000000 11 H 4.216838 4.502278 3.824071 1.126225 1.802093 12 C 2.212813 3.477413 3.988650 1.524130 2.179366 13 H 2.598539 3.824613 4.503199 2.169481 2.900793 14 H 2.497947 4.311480 4.932039 2.179360 2.291113 15 O 4.072604 3.356086 3.355486 4.642919 4.972650 16 C 4.447689 3.862643 3.035684 3.884826 4.044609 17 C 2.940892 3.035985 3.862109 4.308586 4.645291 18 C 3.671511 3.861431 3.374075 2.739823 2.735628 19 O 5.596387 4.679123 3.282541 4.617833 4.725616 20 C 2.568505 3.374221 3.861256 3.107030 3.272786 21 O 3.100881 3.282714 4.678446 5.300289 5.701547 22 H 4.412899 4.818106 4.054897 2.686086 2.256811 23 H 2.500338 4.054811 4.817956 3.367332 3.360479 11 12 13 14 15 11 H 0.000000 12 C 2.169459 0.000000 13 H 2.255859 1.126222 0.000000 14 H 2.901235 1.121461 1.802047 0.000000 15 O 5.606342 4.642905 5.606668 4.972021 0.000000 16 C 4.828722 4.308297 5.334282 4.644267 1.409527 17 C 5.334234 3.884971 4.829027 4.044254 1.409541 18 C 3.807658 3.106537 4.203857 3.271530 2.361913 19 O 5.426937 5.299929 6.282334 5.700415 2.236825 20 C 4.204176 2.739814 3.807646 2.734965 2.361919 21 O 6.282280 4.618169 5.427410 4.725633 2.236825 22 H 3.689096 3.366622 4.439105 3.358885 3.355363 23 H 4.439746 2.686105 3.688816 2.256293 3.355376 16 17 18 19 20 16 C 0.000000 17 C 2.276861 0.000000 18 C 1.489165 2.328666 0.000000 19 O 1.220717 3.405374 2.501713 0.000000 20 C 2.328675 1.489155 1.407687 3.536514 0.000000 21 O 3.405366 1.220716 3.536510 4.438740 2.501710 22 H 2.254429 3.352504 1.092879 2.928382 2.236259 23 H 3.352523 2.254427 2.236289 4.536339 1.092867 21 22 23 21 O 0.000000 22 H 4.536330 0.000000 23 H 2.928394 2.704118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291907 1.357524 0.298070 2 6 0 -1.292216 -1.357677 0.297875 3 6 0 -0.819517 -0.699038 1.430660 4 6 0 -0.819303 0.698608 1.430756 5 1 0 -1.142771 2.444826 0.192550 6 1 0 -1.143348 -2.445004 0.192234 7 1 0 -0.301771 -1.252430 2.229034 8 1 0 -0.301321 1.251745 2.229152 9 6 0 -2.403603 0.762180 -0.497133 10 1 0 -2.373280 1.146002 -1.550425 11 1 0 -3.370067 1.127830 -0.049217 12 6 0 -2.403508 -0.761950 -0.497600 13 1 0 -3.370232 -1.128028 -0.050601 14 1 0 -2.372469 -1.145110 -1.551118 15 8 0 2.112789 0.000120 0.263243 16 6 0 1.454693 1.138483 -0.244502 17 6 0 1.454890 -1.138378 -0.244494 18 6 0 0.279411 0.703783 -1.049091 19 8 0 1.945192 2.219472 0.040144 20 6 0 0.279587 -0.703904 -1.049153 21 8 0 1.945568 -2.219268 0.040220 22 1 0 -0.142279 1.351952 -1.821386 23 1 0 -0.142014 -1.352166 -1.821401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563677 0.8658295 0.6558625 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1738352148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513323128898E-01 A.U. after 14 cycles Convg = 0.6974D-08 -V/T = 0.9989 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 -0.001700289 -0.000112632 0.002471116 2 6 -0.001696429 0.000111526 0.002461417 3 6 0.000081922 -0.001913513 -0.001753715 4 6 0.000080398 0.001915579 -0.001755881 5 1 0.000099706 -0.000249962 -0.000324945 6 1 0.000102730 0.000251457 -0.000327826 7 1 -0.000284462 -0.000139048 0.000059564 8 1 -0.000285001 0.000139016 0.000060126 9 6 0.000836524 -0.000702872 0.000544683 10 1 0.000057248 0.000116642 -0.000392119 11 1 0.000012178 0.000126781 -0.000220253 12 6 0.000836018 0.000697435 0.000540094 13 1 0.000014073 -0.000123104 -0.000213653 14 1 0.000056533 -0.000117209 -0.000393733 15 8 0.000301818 -0.000003239 -0.002434511 16 6 -0.000123232 0.000811446 0.000331308 17 6 -0.000124355 -0.000812187 0.000330595 18 6 0.000970842 -0.002394113 -0.000474769 19 8 -0.000024596 -0.000310949 0.000506205 20 6 0.000955415 0.002399293 -0.000447638 21 8 -0.000024471 0.000311703 0.000505876 22 1 -0.000071796 -0.000137537 0.000465363 23 1 -0.000070772 0.000135488 0.000462695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471116 RMS 0.000916874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001230773 RMS 0.000190720 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01983 -0.00003 0.00099 0.00241 0.00297 Eigenvalues --- 0.00432 0.00477 0.00498 0.00572 0.00600 Eigenvalues --- 0.00662 0.00743 0.00823 0.00843 0.01021 Eigenvalues --- 0.01138 0.01291 0.01370 0.01444 0.01672 Eigenvalues --- 0.01786 0.01987 0.02037 0.02118 0.02139 Eigenvalues --- 0.02496 0.02669 0.03304 0.03314 0.03607 Eigenvalues --- 0.04281 0.04294 0.05050 0.05076 0.05310 Eigenvalues --- 0.05781 0.06365 0.06900 0.07451 0.12508 Eigenvalues --- 0.13735 0.15735 0.16670 0.22106 0.24976 Eigenvalues --- 0.26914 0.27314 0.28472 0.29677 0.29986 Eigenvalues --- 0.30554 0.35030 0.35245 0.37929 0.38566 Eigenvalues --- 0.39265 0.39580 0.41613 0.41709 0.46514 Eigenvalues --- 0.66277 1.31118 1.32058 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R4 1 0.30640 0.30602 0.19533 0.19508 0.15102 R10 R6 R12 R19 R16 1 0.15080 0.14012 0.13998 0.13342 0.13332 RFO step: Lambda0=1.289836921D-04 Lambda=-2.80078211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675445 RMS(Int)= 0.00012904 Iteration 2 RMS(Cart)= 0.00009714 RMS(Int)= 0.00007928 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 -0.00123 0.00000 0.00170 0.00167 2.63410 R2 2.08351 -0.00017 0.00000 0.00053 0.00058 2.08408 R3 2.81731 -0.00032 0.00000 -0.00035 -0.00040 2.81691 R4 5.30679 0.00019 0.00000 0.01387 0.01377 5.32057 R5 4.10173 0.00054 0.00000 -0.02489 -0.02485 4.07689 R6 4.55646 0.00022 0.00000 -0.01731 -0.01724 4.53923 R7 2.63239 -0.00123 0.00000 0.00172 0.00169 2.63408 R8 2.08350 -0.00017 0.00000 0.00053 0.00057 2.08408 R9 2.81730 -0.00032 0.00000 -0.00035 -0.00040 2.81690 R10 5.30769 0.00019 0.00000 0.01344 0.01334 5.32103 R11 4.10226 0.00054 0.00000 -0.02521 -0.02517 4.07709 R12 4.55668 0.00022 0.00000 -0.01748 -0.01741 4.53927 R13 2.64117 0.00109 0.00000 -0.00198 -0.00202 2.63914 R14 2.08016 -0.00002 0.00000 0.00053 0.00053 2.08069 R15 5.40213 -0.00004 0.00000 0.03496 0.03485 5.43698 R16 5.12584 -0.00026 0.00000 -0.01181 -0.01175 5.11409 R17 2.08016 -0.00002 0.00000 0.00053 0.00053 2.08069 R18 5.40179 -0.00004 0.00000 0.03518 0.03507 5.43686 R19 5.12560 -0.00026 0.00000 -0.01162 -0.01156 5.11404 R20 5.55604 -0.00002 0.00000 0.00595 0.00596 5.56200 R21 4.85314 0.00021 0.00000 -0.02616 -0.02615 4.82700 R22 5.55748 -0.00003 0.00000 0.00527 0.00528 5.56276 R23 4.85377 0.00021 0.00000 -0.02655 -0.02653 4.82724 R24 2.11924 0.00031 0.00000 0.00194 0.00177 2.12101 R25 2.12826 -0.00006 0.00000 0.00130 0.00130 2.12956 R26 2.88019 -0.00066 0.00000 -0.00109 -0.00108 2.87911 R27 5.17752 -0.00005 0.00000 -0.02434 -0.02429 5.15323 R28 5.07597 -0.00010 0.00000 -0.02361 -0.02357 5.05240 R29 5.16959 -0.00009 0.00000 -0.02122 -0.02120 5.14839 R30 2.12825 -0.00006 0.00000 0.00130 0.00130 2.12955 R31 2.11925 0.00031 0.00000 0.00194 0.00177 2.12103 R32 5.17750 -0.00005 0.00000 -0.02440 -0.02435 5.15315 R33 5.07600 -0.00010 0.00000 -0.02367 -0.02362 5.05238 R34 5.16834 -0.00009 0.00000 -0.02078 -0.02075 5.14758 R35 2.66362 -0.00048 0.00000 -0.00068 -0.00066 2.66296 R36 2.66365 -0.00048 0.00000 -0.00069 -0.00068 2.66297 R37 2.81411 -0.00023 0.00000 0.00043 0.00046 2.81458 R38 2.30682 -0.00017 0.00000 0.00077 0.00077 2.30759 R39 2.81409 -0.00023 0.00000 0.00044 0.00047 2.81457 R40 2.30682 -0.00017 0.00000 0.00077 0.00077 2.30759 R41 2.66014 -0.00109 0.00000 0.00366 0.00367 2.66382 R42 2.06524 -0.00034 0.00000 0.00042 0.00039 2.06563 R43 2.06522 -0.00034 0.00000 0.00044 0.00040 2.06562 A1 2.09255 0.00002 0.00000 0.00164 0.00163 2.09418 A2 2.09186 0.00011 0.00000 -0.00147 -0.00145 2.09040 A3 2.15542 -0.00011 0.00000 0.00646 0.00647 2.16189 A4 2.03044 -0.00003 0.00000 -0.00044 -0.00045 2.02999 A5 1.42393 -0.00009 0.00000 -0.00251 -0.00253 1.42140 A6 2.20820 -0.00020 0.00000 -0.00398 -0.00405 2.20415 A7 0.88105 -0.00019 0.00000 -0.00184 -0.00186 0.87920 A8 2.09254 0.00002 0.00000 0.00165 0.00164 2.09418 A9 2.09198 0.00010 0.00000 -0.00152 -0.00150 2.09048 A10 2.15528 -0.00011 0.00000 0.00652 0.00654 2.16182 A11 2.03040 -0.00003 0.00000 -0.00043 -0.00043 2.02997 A12 1.42390 -0.00009 0.00000 -0.00254 -0.00255 1.42136 A13 2.20784 -0.00020 0.00000 -0.00382 -0.00389 2.20396 A14 0.88092 -0.00019 0.00000 -0.00177 -0.00179 0.87913 A15 2.06341 -0.00011 0.00000 -0.00055 -0.00056 2.06284 A16 2.10796 0.00004 0.00000 -0.00073 -0.00067 2.10729 A17 2.09741 0.00008 0.00000 0.00252 0.00244 2.09985 A18 1.72501 -0.00015 0.00000 -0.00053 -0.00062 1.72439 A19 1.57259 -0.00021 0.00000 0.00059 0.00059 1.57319 A20 1.54432 0.00006 0.00000 0.01322 0.01327 1.55759 A21 2.06188 0.00004 0.00000 0.01030 0.01027 2.07216 A22 2.06338 -0.00011 0.00000 -0.00054 -0.00056 2.06283 A23 2.10797 0.00004 0.00000 -0.00074 -0.00068 2.10730 A24 2.09742 0.00008 0.00000 0.00252 0.00244 2.09986 A25 1.72538 -0.00015 0.00000 -0.00070 -0.00079 1.72459 A26 1.57270 -0.00021 0.00000 0.00052 0.00053 1.57323 A27 1.54420 0.00006 0.00000 0.01330 0.01335 1.55754 A28 2.06185 0.00004 0.00000 0.01033 0.01030 2.07216 A29 1.92211 0.00012 0.00000 -0.00024 -0.00018 1.92193 A30 1.87351 -0.00012 0.00000 0.00127 0.00127 1.87478 A31 1.98171 0.00007 0.00000 -0.00029 -0.00031 1.98140 A32 1.86045 0.00002 0.00000 -0.00157 -0.00155 1.85890 A33 1.91980 -0.00012 0.00000 -0.00051 -0.00057 1.91923 A34 0.97526 0.00002 0.00000 -0.00197 -0.00196 0.97331 A35 1.90164 0.00003 0.00000 0.00132 0.00133 1.90297 A36 2.75818 0.00007 0.00000 -0.00089 -0.00091 2.75727 A37 2.58155 0.00003 0.00000 -0.00226 -0.00227 2.57928 A38 1.54936 -0.00004 0.00000 0.00042 0.00043 1.54978 A39 1.79196 -0.00006 0.00000 0.00040 0.00039 1.79234 A40 1.98174 0.00007 0.00000 -0.00030 -0.00032 1.98141 A41 1.87358 -0.00012 0.00000 0.00124 0.00124 1.87482 A42 1.92207 0.00012 0.00000 -0.00023 -0.00017 1.92190 A43 1.90168 0.00003 0.00000 0.00130 0.00131 1.90298 A44 1.91979 -0.00012 0.00000 -0.00049 -0.00056 1.91923 A45 1.54973 -0.00004 0.00000 0.00029 0.00030 1.55003 A46 1.79254 -0.00006 0.00000 0.00019 0.00018 1.79273 A47 1.86038 0.00002 0.00000 -0.00154 -0.00152 1.85886 A48 2.75818 0.00007 0.00000 -0.00091 -0.00093 2.75726 A49 2.58087 0.00003 0.00000 -0.00201 -0.00202 2.57885 A50 0.97478 0.00002 0.00000 -0.00177 -0.00176 0.97302 A51 1.88036 0.00015 0.00000 0.00210 0.00145 1.88181 A52 2.03761 0.00001 0.00000 0.02027 0.02011 2.05771 A53 1.85341 0.00003 0.00000 -0.00383 -0.00377 1.84965 A54 0.76476 -0.00024 0.00000 -0.00207 -0.00207 0.76268 A55 1.60683 0.00028 0.00000 0.02543 0.02532 1.63215 A56 1.89575 -0.00010 0.00000 -0.00672 -0.00669 1.88906 A57 2.37139 0.00004 0.00000 0.02316 0.02299 2.39438 A58 1.49759 0.00010 0.00000 -0.00229 -0.00222 1.49537 A59 1.90430 -0.00019 0.00000 0.00026 0.00052 1.90482 A60 2.03038 -0.00005 0.00000 -0.00224 -0.00221 2.02817 A61 2.34844 0.00024 0.00000 0.00200 0.00171 2.35015 A62 2.03758 0.00001 0.00000 0.02031 0.02014 2.05772 A63 1.85352 0.00003 0.00000 -0.00387 -0.00381 1.84971 A64 0.76461 -0.00023 0.00000 -0.00199 -0.00200 0.76261 A65 1.60694 0.00028 0.00000 0.02540 0.02530 1.63224 A66 1.89569 -0.00010 0.00000 -0.00671 -0.00667 1.88902 A67 2.37134 0.00004 0.00000 0.02321 0.02305 2.39439 A68 1.49782 0.00010 0.00000 -0.00238 -0.00232 1.49550 A69 1.90430 -0.00019 0.00000 0.00025 0.00052 1.90482 A70 2.03037 -0.00005 0.00000 -0.00223 -0.00220 2.02816 A71 2.34845 0.00024 0.00000 0.00199 0.00170 2.35015 A72 0.88029 0.00002 0.00000 0.00476 0.00476 0.88505 A73 1.87686 0.00002 0.00000 0.00101 0.00100 1.87785 A74 0.84323 -0.00026 0.00000 0.00408 0.00408 0.84731 A75 0.95105 -0.00023 0.00000 0.00343 0.00342 0.95447 A76 1.34392 -0.00018 0.00000 0.00565 0.00562 1.34954 A77 1.56898 0.00021 0.00000 -0.00059 -0.00060 1.56838 A78 2.08394 -0.00032 0.00000 0.00420 0.00420 2.08814 A79 0.85775 -0.00011 0.00000 0.00448 0.00450 0.86225 A80 0.97886 -0.00005 0.00000 0.00457 0.00459 0.98345 A81 2.31586 -0.00003 0.00000 0.00382 0.00383 2.31969 A82 1.29315 -0.00008 0.00000 0.00160 0.00162 1.29477 A83 2.28868 -0.00011 0.00000 0.01963 0.01964 2.30831 A84 1.59224 0.00004 0.00000 -0.00045 -0.00045 1.59179 A85 2.52720 -0.00009 0.00000 0.01561 0.01551 2.54271 A86 1.73327 0.00002 0.00000 0.00002 -0.00002 1.73325 A87 0.92788 -0.00004 0.00000 -0.00314 -0.00311 0.92477 A88 1.86694 0.00013 0.00000 -0.00032 -0.00051 1.86643 A89 2.10971 -0.00014 0.00000 -0.00490 -0.00490 2.10481 A90 2.20570 0.00005 0.00000 -0.00380 -0.00381 2.20189 A91 0.88045 0.00002 0.00000 0.00471 0.00471 0.88516 A92 1.87659 0.00003 0.00000 0.00117 0.00115 1.87774 A93 0.84314 -0.00026 0.00000 0.00413 0.00413 0.84728 A94 0.95106 -0.00023 0.00000 0.00345 0.00343 0.95450 A95 1.34402 -0.00018 0.00000 0.00564 0.00561 1.34963 A96 1.56891 0.00021 0.00000 -0.00052 -0.00052 1.56839 A97 2.08376 -0.00032 0.00000 0.00429 0.00429 2.08805 A98 0.85770 -0.00011 0.00000 0.00453 0.00454 0.86224 A99 0.97901 -0.00005 0.00000 0.00453 0.00455 0.98356 A100 2.31553 -0.00002 0.00000 0.00402 0.00403 2.31955 A101 1.29294 -0.00008 0.00000 0.00167 0.00169 1.29464 A102 2.28888 -0.00011 0.00000 0.01956 0.01957 2.30845 A103 1.59185 0.00004 0.00000 -0.00027 -0.00027 1.59159 A104 2.52772 -0.00009 0.00000 0.01543 0.01533 2.54305 A105 1.73271 0.00002 0.00000 0.00025 0.00021 1.73292 A106 0.92797 -0.00004 0.00000 -0.00317 -0.00314 0.92483 A107 1.86694 0.00013 0.00000 -0.00032 -0.00051 1.86643 A108 2.10974 -0.00014 0.00000 -0.00492 -0.00492 2.10481 A109 2.20577 0.00005 0.00000 -0.00385 -0.00386 2.20192 D1 -2.95412 0.00011 0.00000 0.00347 0.00349 -2.95063 D2 0.00622 0.00025 0.00000 0.01145 0.01143 0.01765 D3 0.59023 -0.00014 0.00000 0.00433 0.00435 0.59457 D4 -2.73262 0.00000 0.00000 0.01231 0.01229 -2.72033 D5 -1.20432 -0.00007 0.00000 0.00580 0.00581 -1.19851 D6 1.75602 0.00007 0.00000 0.01378 0.01376 1.76978 D7 -2.72630 0.00009 0.00000 -0.00299 -0.00295 -2.72925 D8 1.53808 0.00007 0.00000 -0.00170 -0.00172 1.53636 D9 -0.56476 0.00008 0.00000 -0.00405 -0.00407 -0.56883 D10 0.80417 -0.00017 0.00000 -0.00264 -0.00260 0.80158 D11 -1.21462 -0.00019 0.00000 -0.00135 -0.00137 -1.21599 D12 2.96572 -0.00018 0.00000 -0.00370 -0.00372 2.96200 D13 -1.03379 0.00012 0.00000 0.00573 0.00572 -1.02806 D14 -3.05258 0.00010 0.00000 0.00702 0.00695 -3.04563 D15 1.12776 0.00011 0.00000 0.00467 0.00460 1.13236 D16 -1.50101 0.00008 0.00000 0.01336 0.01358 -1.48743 D17 2.48577 0.00011 0.00000 0.00312 0.00318 2.48896 D18 -2.15257 0.00020 0.00000 0.01780 0.01791 -2.13467 D19 1.83421 0.00023 0.00000 0.00756 0.00752 1.84173 D20 2.95407 -0.00011 0.00000 -0.00345 -0.00347 2.95060 D21 -0.00627 -0.00025 0.00000 -0.01142 -0.01140 -0.01768 D22 -0.59005 0.00014 0.00000 -0.00439 -0.00441 -0.59446 D23 2.73279 0.00000 0.00000 -0.01236 -0.01234 2.72045 D24 1.20442 0.00007 0.00000 -0.00580 -0.00582 1.19860 D25 -1.75593 -0.00007 0.00000 -0.01377 -0.01375 -1.76968 D26 0.56388 -0.00007 0.00000 0.00440 0.00441 0.56829 D27 -1.53907 -0.00007 0.00000 0.00209 0.00211 -1.53696 D28 2.72538 -0.00009 0.00000 0.00335 0.00331 2.72870 D29 -2.96638 0.00018 0.00000 0.00397 0.00399 -2.96239 D30 1.21386 0.00019 0.00000 0.00167 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-0.00352 3.04244 D104 0.82427 0.00018 0.00000 -0.00171 -0.00171 0.82256 D105 2.91129 0.00009 0.00000 0.00057 0.00057 2.91186 D106 -1.33848 0.00006 0.00000 -0.00081 -0.00083 -1.33930 D107 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D108 -0.32665 0.00006 0.00000 -0.00267 -0.00267 -0.32932 D109 1.15121 0.00011 0.00000 0.00085 0.00086 1.15207 D110 -3.04496 0.00002 0.00000 0.00314 0.00314 -3.04182 D111 -1.01154 0.00000 0.00000 0.00175 0.00174 -1.00979 D112 0.32708 -0.00006 0.00000 0.00252 0.00253 0.32960 D113 0.00029 0.00000 0.00000 -0.00010 -0.00010 0.00019 D114 0.97071 -0.00006 0.00000 0.00485 0.00485 0.97556 D115 -0.11863 0.00011 0.00000 0.00292 0.00292 -0.11571 D116 0.53480 -0.00001 0.00000 -0.00264 -0.00259 0.53220 D117 2.52397 0.00016 0.00000 0.00456 0.00455 2.52853 D118 -1.55353 -0.00022 0.00000 0.00037 0.00038 -1.55315 D119 -2.64287 -0.00005 0.00000 -0.00155 -0.00155 -2.64442 D120 -1.98944 -0.00017 0.00000 -0.00712 -0.00706 -1.99651 D121 -0.00027 0.00000 0.00000 0.00008 0.00008 -0.00019 D122 -0.97102 -0.00018 0.00000 0.00451 0.00454 -0.96648 D123 1.55318 0.00022 0.00000 -0.00025 -0.00026 1.55293 D124 2.64243 0.00005 0.00000 0.00173 0.00173 2.64415 D125 1.98861 0.00017 0.00000 0.00743 0.00737 1.99599 D126 -0.00027 0.00000 0.00000 0.00008 0.00008 -0.00019 D127 -0.97279 0.00006 0.00000 -0.00402 -0.00403 -0.97682 D128 0.11646 -0.00011 0.00000 -0.00205 -0.00205 0.11441 D129 -0.53736 0.00001 0.00000 0.00365 0.00360 -0.53376 D130 -2.52624 -0.00016 0.00000 -0.00369 -0.00369 -2.52993 D131 0.97137 0.00018 0.00000 -0.00465 -0.00468 0.96669 D132 0.99797 -0.00015 0.00000 -0.04279 -0.04285 0.95512 D133 1.25517 -0.00017 0.00000 -0.03635 -0.03630 1.21887 D134 1.23491 -0.00028 0.00000 -0.04632 -0.04655 1.18836 D135 0.05761 -0.00021 0.00000 -0.02936 -0.02924 0.02838 D136 -3.07358 -0.00014 0.00000 -0.03062 -0.03052 -3.10410 D137 -0.99782 0.00015 0.00000 0.04274 0.04280 -0.95502 D138 -1.25512 0.00017 0.00000 0.03632 0.03627 -1.21885 D139 -1.23455 0.00028 0.00000 0.04620 0.04643 -1.18812 D140 -0.05755 0.00021 0.00000 0.02933 0.02920 -0.02835 D141 3.07363 0.00014 0.00000 0.03058 0.03048 3.10411 D142 1.83597 0.00026 0.00000 0.02878 0.02868 1.86466 D143 2.34754 0.00031 0.00000 0.04772 0.04804 2.39558 D144 -0.03557 0.00013 0.00000 0.01817 0.01807 -0.01750 D145 -2.73760 0.00004 0.00000 0.03733 0.03718 -2.70042 D146 -1.31870 0.00016 0.00000 0.03032 0.03026 -1.28844 D147 -0.80713 0.00021 0.00000 0.04926 0.04962 -0.75751 D148 3.09294 0.00004 0.00000 0.01971 0.01965 3.11259 D149 0.39091 -0.00006 0.00000 0.03887 0.03876 0.42967 D150 -1.83569 -0.00026 0.00000 -0.02891 -0.02881 -1.86451 D151 -2.34725 -0.00031 0.00000 -0.04790 -0.04821 -2.39546 D152 0.03540 -0.00013 0.00000 -0.01808 -0.01797 0.01743 D153 2.73766 -0.00004 0.00000 -0.03739 -0.03725 2.70041 D154 1.31899 -0.00016 0.00000 -0.03045 -0.03039 1.28860 D155 0.80744 -0.00021 0.00000 -0.04944 -0.04979 0.75765 D156 -3.09309 -0.00004 0.00000 -0.01962 -0.01955 -3.11265 D157 -0.39083 0.00006 0.00000 -0.03893 -0.03883 -0.42966 D158 0.00023 0.00000 0.00000 -0.00008 -0.00008 0.00015 D159 -0.44484 0.00017 0.00000 -0.00073 -0.00072 -0.44555 D160 -0.00856 0.00006 0.00000 0.00011 0.00010 -0.00847 D161 0.50601 -0.00006 0.00000 0.00270 0.00271 0.50873 D162 0.89581 0.00002 0.00000 0.00489 0.00488 0.90068 D163 -1.83246 0.00000 0.00000 -0.01849 -0.01845 -1.85092 D164 1.77974 -0.00004 0.00000 0.00248 0.00248 1.78222 D165 0.44520 -0.00017 0.00000 0.00060 0.00058 0.44578 D166 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D167 0.43641 -0.00011 0.00000 0.00078 0.00075 0.43717 D168 0.95099 -0.00022 0.00000 0.00338 0.00337 0.95436 D169 1.34078 -0.00014 0.00000 0.00556 0.00553 1.34631 D170 -1.38749 -0.00017 0.00000 -0.01781 -0.01780 -1.40528 D171 2.22471 -0.00020 0.00000 0.00315 0.00314 2.22785 D172 0.00924 -0.00006 0.00000 -0.00034 -0.00033 0.00891 D173 -0.43582 0.00011 0.00000 -0.00100 -0.00097 -0.43679 D174 0.00045 0.00000 0.00000 -0.00016 -0.00016 0.00030 D175 0.51503 -0.00012 0.00000 0.00244 0.00246 0.51749 D176 0.90482 -0.00004 0.00000 0.00462 0.00462 0.90944 D177 -1.82345 -0.00006 0.00000 -0.01875 -0.01871 -1.84215 D178 1.78875 -0.00010 0.00000 0.00221 0.00223 1.79098 D179 -0.50563 0.00006 0.00000 -0.00283 -0.00284 -0.50847 D180 -0.95070 0.00022 0.00000 -0.00348 -0.00347 -0.95417 D181 -0.51443 0.00012 0.00000 -0.00264 -0.00266 -0.51709 D182 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00010 D183 0.38994 0.00008 0.00000 0.00214 0.00212 0.39206 D184 -2.33833 0.00006 0.00000 -0.02124 -0.02121 -2.35954 D185 1.27387 0.00002 0.00000 -0.00027 -0.00028 1.27359 D186 -0.89532 -0.00002 0.00000 -0.00504 -0.00503 -0.90035 D187 -1.34039 0.00014 0.00000 -0.00569 -0.00566 -1.34605 D188 -0.90412 0.00004 0.00000 -0.00485 -0.00485 -0.90897 D189 -0.38954 -0.00008 0.00000 -0.00225 -0.00223 -0.39178 D190 0.00025 0.00000 0.00000 -0.00007 -0.00007 0.00018 D191 -2.72802 -0.00002 0.00000 -0.02344 -0.02340 -2.75142 D192 0.88418 -0.00006 0.00000 -0.00248 -0.00247 0.88171 D193 1.83279 0.00000 0.00000 0.01835 0.01832 1.85111 D194 1.38772 0.00016 0.00000 0.01770 0.01768 1.40540 D195 1.82400 0.00006 0.00000 0.01854 0.01850 1.84249 D196 2.33857 -0.00006 0.00000 0.02114 0.02111 2.35968 D197 2.72837 0.00002 0.00000 0.02332 0.02327 2.75164 D198 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D199 -2.67089 -0.00004 0.00000 0.02091 0.02088 -2.65001 D200 -1.77963 0.00004 0.00000 -0.00245 -0.00245 -1.78208 D201 -2.22470 0.00020 0.00000 -0.00310 -0.00309 -2.22779 D202 -1.78843 0.00010 0.00000 -0.00226 -0.00227 -1.79070 D203 -1.27385 -0.00002 0.00000 0.00034 0.00034 -1.27351 D204 -0.88406 0.00006 0.00000 0.00252 0.00250 -0.88155 D205 2.67086 0.00004 0.00000 -0.02085 -0.02083 2.65003 D206 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.074961 0.001800 NO RMS Displacement 0.006768 0.001200 NO Predicted change in Energy=-8.272151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271221 1.356716 0.292767 2 6 0 -1.271417 -1.356880 0.292373 3 6 0 -0.814078 -0.698567 1.432728 4 6 0 -0.813947 0.698007 1.432929 5 1 0 -1.118775 2.443720 0.185730 6 1 0 -1.119135 -2.443877 0.185038 7 1 0 -0.314115 -1.254455 2.241028 8 1 0 -0.313851 1.253578 2.241362 9 6 0 -2.375313 0.761899 -0.512956 10 1 0 -2.333966 1.145416 -1.566981 11 1 0 -3.347151 1.129225 -0.076456 12 6 0 -2.375258 -0.761660 -0.513393 13 1 0 -3.347253 -1.129318 -0.077524 14 1 0 -2.333478 -1.144569 -1.567629 15 8 0 2.161341 0.000009 0.240909 16 6 0 1.484820 1.138765 -0.240059 17 6 0 1.484902 -1.138729 -0.240238 18 6 0 0.301014 0.704848 -1.032941 19 8 0 1.970732 2.219440 0.055194 20 6 0 0.301087 -0.704783 -1.033081 21 8 0 1.970894 -2.219407 0.054867 22 1 0 -0.113650 1.349852 -1.811953 23 1 0 -0.113514 -1.349698 -1.812193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713596 0.000000 3 C 2.394302 1.393896 0.000000 4 C 1.393903 2.394307 1.396575 0.000000 5 H 1.102848 3.805158 3.394380 2.167011 0.000000 6 H 3.805160 1.102847 2.167002 3.394379 4.887596 7 H 3.395583 2.173516 1.101055 2.171397 4.306764 8 H 2.173527 3.395583 2.171402 1.101054 2.507980 9 C 1.490642 2.521184 2.890693 2.495679 2.212593 10 H 2.152379 3.293584 3.835178 3.392652 2.496853 11 H 2.120746 3.259667 3.469139 2.980153 2.600441 12 C 2.521172 1.490642 2.495727 2.890759 3.513115 13 H 3.259967 2.120779 2.980500 3.469614 4.219243 14 H 3.293310 2.152361 3.392586 3.835024 4.174397 15 O 3.691318 3.691562 3.280482 3.280313 4.090712 16 C 2.815523 3.756138 3.385106 2.877062 2.943282 17 C 3.756002 2.815770 2.877128 3.384936 4.449103 18 C 2.157395 2.911995 3.048365 2.706233 2.554336 19 O 3.363182 4.832996 4.262339 3.459385 3.100386 20 C 2.912010 2.157505 2.706261 3.048332 3.662591 21 O 4.832863 3.363471 3.459411 4.262124 5.595349 22 H 2.402054 3.618704 3.900588 3.382984 2.489490 23 H 3.618815 2.402080 3.382939 3.900580 4.403665 6 7 8 9 10 6 H 0.000000 7 H 2.507963 0.000000 8 H 4.306753 2.508033 0.000000 9 C 3.513144 3.987311 3.475290 0.000000 10 H 4.174734 4.933570 4.312313 1.122392 0.000000 11 H 4.218945 4.500219 3.819509 1.126912 1.802351 12 C 2.212579 3.475341 3.987388 1.523559 2.179149 13 H 2.600291 3.819851 4.500772 2.170477 2.901663 14 H 2.496932 4.312281 4.933398 2.179153 2.289986 15 O 4.091115 3.420825 3.420501 4.661547 4.978776 16 C 4.449338 3.888375 3.066896 3.888075 4.042758 17 C 2.943684 3.067007 3.888057 4.311382 4.643417 18 C 3.662616 3.864728 3.376422 2.726969 2.724411 19 O 5.595592 4.697482 3.306288 4.619017 4.723918 20 C 2.554465 3.376448 3.864622 3.095933 3.263708 21 O 3.100904 3.306311 4.697068 5.300955 5.699495 22 H 4.403561 4.821749 4.059398 2.673612 2.243125 23 H 2.489464 4.059299 4.821669 3.355979 3.349050 11 12 13 14 15 11 H 0.000000 12 C 2.170469 0.000000 13 H 2.258544 1.126911 0.000000 14 H 2.901943 1.122399 1.802328 0.000000 15 O 5.631992 4.661529 5.632174 4.978381 0.000000 16 C 4.834749 4.311210 5.340369 4.642786 1.409176 17 C 5.340335 3.888140 4.834902 4.042527 1.409183 18 C 3.795269 3.095643 4.193666 3.262941 2.362268 19 O 5.430081 5.300743 6.285917 5.698801 2.235328 20 C 4.193848 2.726927 3.795221 2.723983 2.362272 21 O 6.285872 4.619197 5.430332 4.723917 2.235328 22 H 3.676433 3.355535 4.428399 3.348055 3.348418 23 H 4.428799 2.673604 3.676236 2.242796 3.348418 16 17 18 19 20 16 C 0.000000 17 C 2.277494 0.000000 18 C 1.489410 2.329966 0.000000 19 O 1.221124 3.405967 2.503195 0.000000 20 C 2.329974 1.489405 1.409631 3.538804 0.000000 21 O 3.405961 1.221123 3.538799 4.438847 2.503193 22 H 2.251780 3.349432 1.093086 2.930370 2.236107 23 H 3.349437 2.251773 2.236119 4.535412 1.093080 21 22 23 21 O 0.000000 22 H 4.535411 0.000000 23 H 2.930369 2.699551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294680 1.356754 0.295661 2 6 0 -1.294857 -1.356842 0.295502 3 6 0 -0.834713 -0.698427 1.434670 4 6 0 -0.834593 0.698147 1.434749 5 1 0 -1.142507 2.443750 0.188155 6 1 0 -1.142831 -2.443847 0.187886 7 1 0 -0.332756 -1.254241 2.241783 8 1 0 -0.332510 1.253792 2.241900 9 6 0 -2.400750 0.761860 -0.507287 10 1 0 -2.362004 1.145286 -1.561443 11 1 0 -3.371512 1.129217 -0.068424 12 6 0 -2.400685 -0.761699 -0.507592 13 1 0 -3.371600 -1.129327 -0.069297 14 1 0 -2.361501 -1.144700 -1.561895 15 8 0 2.137754 0.000068 0.235460 16 6 0 1.460041 1.138777 -0.243938 17 6 0 1.460139 -1.138717 -0.243920 18 6 0 0.274287 0.704783 -1.033861 19 8 0 1.946671 2.219481 0.050024 20 6 0 0.274370 -0.704848 -1.033880 21 8 0 1.946865 -2.219366 0.050081 22 1 0 -0.142300 1.349717 -1.811905 23 1 0 -0.142144 -1.349834 -1.811912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576065 0.8625806 0.6537174 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9585850037 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514769526467E-01 A.U. after 14 cycles Convg = 0.4779D-08 -V/T = 0.9989 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 0.000405871 0.000134705 -0.001163373 2 6 0.000408758 -0.000132937 -0.001167412 3 6 0.000497906 0.000580053 0.000615390 4 6 0.000497606 -0.000580341 0.000614075 5 1 -0.000168554 -0.000286043 0.000140084 6 1 -0.000167781 0.000286293 0.000139634 7 1 -0.000263777 0.000069628 -0.000154988 8 1 -0.000263615 -0.000069873 -0.000154871 9 6 -0.000454946 -0.000139272 0.000211943 10 1 0.000017818 -0.000027464 0.000096467 11 1 0.000387458 -0.000129730 -0.000314684 12 6 -0.000457125 0.000135132 0.000209142 13 1 0.000388969 0.000131536 -0.000310725 14 1 0.000016713 0.000028288 0.000097672 15 8 -0.000549827 -0.000002215 -0.001291600 16 6 0.000567884 0.001229764 0.000126049 17 6 0.000568987 -0.001229844 0.000126628 18 6 -0.000463226 0.000329472 0.001087096 19 8 -0.000444278 -0.000854813 -0.000011341 20 6 -0.000467150 -0.000325938 0.001095311 21 8 -0.000444254 0.000854885 -0.000011121 22 1 0.000193034 -0.000164813 0.000011267 23 1 0.000193530 0.000163528 0.000009358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291600 RMS 0.000499958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000936058 RMS 0.000114827 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02094 -0.00003 0.00099 0.00239 0.00275 Eigenvalues --- 0.00423 0.00432 0.00522 0.00572 0.00600 Eigenvalues --- 0.00661 0.00740 0.00823 0.00842 0.01012 Eigenvalues --- 0.01138 0.01291 0.01382 0.01443 0.01670 Eigenvalues --- 0.01785 0.01987 0.02036 0.02117 0.02139 Eigenvalues --- 0.02496 0.02667 0.03303 0.03312 0.03605 Eigenvalues --- 0.04280 0.04293 0.05044 0.05076 0.05309 Eigenvalues --- 0.05772 0.06361 0.06898 0.07448 0.12486 Eigenvalues --- 0.13727 0.15680 0.16657 0.22093 0.24951 Eigenvalues --- 0.26895 0.27307 0.28468 0.29669 0.29979 Eigenvalues --- 0.30548 0.34970 0.35223 0.37899 0.38555 Eigenvalues --- 0.39249 0.39578 0.41587 0.41705 0.46485 Eigenvalues --- 0.66269 1.31115 1.32011 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 0.30574 0.30553 0.19534 0.19528 0.14470 R12 R4 R10 R19 R16 1 0.14463 0.13777 0.13775 0.13414 0.13413 RFO step: Lambda0=2.386499996D-05 Lambda=-6.47006247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386403 RMS(Int)= 0.00002922 Iteration 2 RMS(Cart)= 0.00002309 RMS(Int)= 0.00001828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63410 0.00035 0.00000 -0.00167 -0.00168 2.63241 R2 2.08408 -0.00015 0.00000 -0.00092 -0.00091 2.08317 R3 2.81691 0.00000 0.00000 -0.00051 -0.00051 2.81640 R4 5.32057 -0.00012 0.00000 0.02539 0.02537 5.34594 R5 4.07689 -0.00018 0.00000 0.01198 0.01198 4.08887 R6 4.53923 -0.00015 0.00000 -0.00223 -0.00224 4.53699 R7 2.63408 0.00035 0.00000 -0.00165 -0.00166 2.63242 R8 2.08408 -0.00015 0.00000 -0.00092 -0.00091 2.08317 R9 2.81690 0.00000 0.00000 -0.00051 -0.00050 2.81640 R10 5.32103 -0.00012 0.00000 0.02479 0.02477 5.34580 R11 4.07709 -0.00018 0.00000 0.01177 0.01178 4.08887 R12 4.53927 -0.00015 0.00000 -0.00218 -0.00218 4.53710 R13 2.63914 -0.00048 0.00000 0.00144 0.00143 2.64057 R14 2.08069 -0.00027 0.00000 -0.00097 -0.00097 2.07972 R15 5.43698 0.00003 0.00000 0.01833 0.01831 5.45529 R16 5.11409 0.00000 0.00000 -0.00071 -0.00069 5.11340 R17 2.08069 -0.00027 0.00000 -0.00097 -0.00097 2.07972 R18 5.43686 0.00003 0.00000 0.01841 0.01839 5.45525 R19 5.11404 0.00000 0.00000 -0.00073 -0.00072 5.11332 R20 5.56200 -0.00006 0.00000 0.02964 0.02966 5.59166 R21 4.82700 -0.00012 0.00000 0.01654 0.01654 4.84354 R22 5.56276 -0.00006 0.00000 0.02866 0.02869 5.59144 R23 4.82724 -0.00012 0.00000 0.01633 0.01633 4.84356 R24 2.12101 -0.00015 0.00000 -0.00003 -0.00004 2.12097 R25 2.12956 -0.00050 0.00000 -0.00164 -0.00164 2.12791 R26 2.87911 -0.00029 0.00000 -0.00210 -0.00208 2.87703 R27 5.15323 -0.00003 0.00000 0.00509 0.00510 5.15833 R28 5.05240 0.00000 0.00000 -0.00966 -0.00966 5.04274 R29 5.14839 -0.00002 0.00000 -0.00288 -0.00288 5.14551 R30 2.12955 -0.00050 0.00000 -0.00164 -0.00164 2.12791 R31 2.12103 -0.00015 0.00000 -0.00003 -0.00004 2.12099 R32 5.15315 -0.00003 0.00000 0.00508 0.00508 5.15823 R33 5.05238 0.00000 0.00000 -0.00976 -0.00976 5.04262 R34 5.14758 -0.00002 0.00000 -0.00229 -0.00229 5.14530 R35 2.66296 -0.00026 0.00000 -0.00045 -0.00042 2.66254 R36 2.66297 -0.00027 0.00000 -0.00046 -0.00043 2.66254 R37 2.81458 -0.00029 0.00000 -0.00058 -0.00060 2.81397 R38 2.30759 -0.00094 0.00000 -0.00120 -0.00120 2.30639 R39 2.81457 -0.00029 0.00000 -0.00056 -0.00059 2.81398 R40 2.30759 -0.00094 0.00000 -0.00120 -0.00120 2.30639 R41 2.66382 0.00011 0.00000 -0.00250 -0.00254 2.66127 R42 2.06563 -0.00005 0.00000 -0.00043 -0.00042 2.06521 R43 2.06562 -0.00005 0.00000 -0.00043 -0.00042 2.06521 A1 2.09418 -0.00007 0.00000 -0.00073 -0.00073 2.09345 A2 2.09040 0.00001 0.00000 0.00326 0.00326 2.09366 A3 2.16189 -0.00002 0.00000 -0.00468 -0.00468 2.15721 A4 2.02999 0.00003 0.00000 -0.00117 -0.00117 2.02882 A5 1.42140 0.00008 0.00000 0.00385 0.00385 1.42525 A6 2.20415 0.00000 0.00000 -0.00561 -0.00562 2.19854 A7 0.87920 -0.00005 0.00000 -0.00354 -0.00354 0.87565 A8 2.09418 -0.00007 0.00000 -0.00073 -0.00074 2.09344 A9 2.09048 0.00001 0.00000 0.00319 0.00319 2.09367 A10 2.16182 -0.00002 0.00000 -0.00458 -0.00457 2.15724 A11 2.02997 0.00003 0.00000 -0.00115 -0.00115 2.02882 A12 1.42136 0.00008 0.00000 0.00396 0.00395 1.42531 A13 2.20396 0.00000 0.00000 -0.00543 -0.00544 2.19852 A14 0.87913 -0.00005 0.00000 -0.00347 -0.00347 0.87566 A15 2.06284 -0.00002 0.00000 0.00031 0.00030 2.06314 A16 2.10729 0.00003 0.00000 -0.00004 -0.00003 2.10726 A17 2.09985 -0.00001 0.00000 0.00034 0.00033 2.10019 A18 1.72439 0.00005 0.00000 -0.00027 -0.00028 1.72411 A19 1.57319 0.00006 0.00000 -0.00037 -0.00037 1.57282 A20 1.55759 0.00007 0.00000 0.00020 0.00022 1.55781 A21 2.07216 0.00001 0.00000 -0.00104 -0.00104 2.07112 A22 2.06283 -0.00002 0.00000 0.00033 0.00032 2.06314 A23 2.10730 0.00003 0.00000 -0.00005 -0.00004 2.10726 A24 2.09986 -0.00001 0.00000 0.00034 0.00033 2.10019 A25 1.72459 0.00005 0.00000 -0.00051 -0.00053 1.72407 A26 1.57323 0.00006 0.00000 -0.00041 -0.00041 1.57282 A27 1.55754 0.00007 0.00000 0.00024 0.00025 1.55780 A28 2.07216 0.00001 0.00000 -0.00106 -0.00106 2.07109 A29 1.92193 -0.00004 0.00000 -0.00085 -0.00083 1.92110 A30 1.87478 0.00005 0.00000 0.00076 0.00077 1.87555 A31 1.98140 0.00001 0.00000 0.00076 0.00074 1.98214 A32 1.85890 -0.00002 0.00000 -0.00138 -0.00137 1.85754 A33 1.91923 0.00003 0.00000 -0.00041 -0.00041 1.91882 A34 0.97331 0.00002 0.00000 -0.00335 -0.00334 0.96997 A35 1.90297 -0.00004 0.00000 0.00103 0.00102 1.90399 A36 2.75727 0.00000 0.00000 0.00204 0.00203 2.75930 A37 2.57928 0.00001 0.00000 -0.00238 -0.00237 2.57692 A38 1.54978 0.00004 0.00000 0.00009 0.00008 1.54987 A39 1.79234 0.00003 0.00000 0.00056 0.00055 1.79290 A40 1.98141 0.00001 0.00000 0.00074 0.00072 1.98214 A41 1.87482 0.00005 0.00000 0.00074 0.00074 1.87556 A42 1.92190 -0.00004 0.00000 -0.00083 -0.00082 1.92108 A43 1.90298 -0.00004 0.00000 0.00102 0.00101 1.90399 A44 1.91923 0.00003 0.00000 -0.00039 -0.00039 1.91884 A45 1.55003 0.00004 0.00000 -0.00013 -0.00013 1.54989 A46 1.79273 0.00003 0.00000 0.00018 0.00017 1.79290 A47 1.85886 -0.00002 0.00000 -0.00136 -0.00135 1.85752 A48 2.75726 0.00000 0.00000 0.00208 0.00206 2.75932 A49 2.57885 0.00001 0.00000 -0.00197 -0.00196 2.57690 A50 0.97302 0.00002 0.00000 -0.00314 -0.00313 0.96989 A51 1.88181 0.00029 0.00000 0.00231 0.00215 1.88396 A52 2.05771 -0.00007 0.00000 0.00871 0.00867 2.06638 A53 1.84965 0.00004 0.00000 -0.00403 -0.00401 1.84564 A54 0.76268 0.00002 0.00000 -0.00417 -0.00416 0.75853 A55 1.63215 -0.00009 0.00000 0.01246 0.01242 1.64457 A56 1.88906 0.00001 0.00000 -0.00567 -0.00565 1.88341 A57 2.39438 -0.00007 0.00000 0.00812 0.00808 2.40246 A58 1.49537 0.00005 0.00000 -0.00148 -0.00147 1.49390 A59 1.90482 -0.00016 0.00000 -0.00194 -0.00191 1.90291 A60 2.02817 0.00011 0.00000 0.00042 0.00045 2.02862 A61 2.35015 0.00005 0.00000 0.00154 0.00148 2.35162 A62 2.05772 -0.00007 0.00000 0.00868 0.00864 2.06636 A63 1.84971 0.00004 0.00000 -0.00411 -0.00409 1.84562 A64 0.76261 0.00002 0.00000 -0.00409 -0.00407 0.75854 A65 1.63224 -0.00009 0.00000 0.01232 0.01228 1.64452 A66 1.88902 0.00001 0.00000 -0.00561 -0.00560 1.88342 A67 2.39439 -0.00007 0.00000 0.00807 0.00804 2.40243 A68 1.49550 0.00005 0.00000 -0.00166 -0.00165 1.49385 A69 1.90482 -0.00016 0.00000 -0.00195 -0.00192 1.90290 A70 2.02816 0.00011 0.00000 0.00043 0.00046 2.02862 A71 2.35015 0.00005 0.00000 0.00153 0.00147 2.35163 A72 0.88505 -0.00003 0.00000 -0.00056 -0.00056 0.88449 A73 1.87785 -0.00003 0.00000 -0.00048 -0.00048 1.87737 A74 0.84731 0.00003 0.00000 -0.00190 -0.00191 0.84540 A75 0.95447 0.00007 0.00000 0.00012 0.00011 0.95458 A76 1.34954 0.00004 0.00000 -0.00001 -0.00002 1.34952 A77 1.56838 -0.00006 0.00000 0.00041 0.00042 1.56880 A78 2.08814 0.00009 0.00000 -0.00676 -0.00677 2.08137 A79 0.86225 -0.00001 0.00000 -0.00242 -0.00242 0.85983 A80 0.98345 -0.00001 0.00000 -0.00162 -0.00161 0.98184 A81 2.31969 -0.00006 0.00000 -0.00254 -0.00253 2.31716 A82 1.29477 0.00005 0.00000 -0.00468 -0.00469 1.29008 A83 2.30831 0.00010 0.00000 0.00692 0.00692 2.31523 A84 1.59179 -0.00004 0.00000 -0.00011 -0.00010 1.59169 A85 2.54271 0.00006 0.00000 0.00439 0.00437 2.54707 A86 1.73325 -0.00004 0.00000 -0.00024 -0.00024 1.73302 A87 0.92477 0.00003 0.00000 -0.00661 -0.00660 0.91817 A88 1.86643 0.00002 0.00000 0.00106 0.00103 1.86746 A89 2.10481 -0.00003 0.00000 -0.00063 -0.00059 2.10422 A90 2.20189 -0.00002 0.00000 0.00011 0.00009 2.20198 A91 0.88516 -0.00003 0.00000 -0.00063 -0.00063 0.88452 A92 1.87774 -0.00003 0.00000 -0.00037 -0.00038 1.87736 A93 0.84728 0.00003 0.00000 -0.00188 -0.00189 0.84539 A94 0.95450 0.00007 0.00000 0.00010 0.00009 0.95459 A95 1.34963 0.00004 0.00000 -0.00008 -0.00009 1.34954 A96 1.56839 -0.00006 0.00000 0.00036 0.00036 1.56875 A97 2.08805 0.00009 0.00000 -0.00662 -0.00662 2.08143 A98 0.86224 -0.00001 0.00000 -0.00240 -0.00239 0.85984 A99 0.98356 -0.00001 0.00000 -0.00170 -0.00170 0.98186 A100 2.31955 -0.00006 0.00000 -0.00241 -0.00240 2.31715 A101 1.29464 0.00005 0.00000 -0.00446 -0.00447 1.29017 A102 2.30845 0.00010 0.00000 0.00674 0.00674 2.31519 A103 1.59159 -0.00004 0.00000 0.00014 0.00015 1.59173 A104 2.54305 0.00006 0.00000 0.00397 0.00395 2.54700 A105 1.73292 -0.00004 0.00000 0.00017 0.00017 1.73310 A106 0.92483 0.00003 0.00000 -0.00670 -0.00670 0.91813 A107 1.86643 0.00002 0.00000 0.00107 0.00104 1.86747 A108 2.10481 -0.00003 0.00000 -0.00063 -0.00060 2.10421 A109 2.20192 -0.00002 0.00000 0.00007 0.00006 2.20198 D1 -2.95063 -0.00010 0.00000 -0.00449 -0.00449 -2.95512 D2 0.01765 -0.00007 0.00000 -0.00046 -0.00046 0.01719 D3 0.59457 -0.00001 0.00000 -0.00805 -0.00806 0.58652 D4 -2.72033 0.00003 0.00000 -0.00402 -0.00403 -2.72435 D5 -1.19851 -0.00007 0.00000 -0.00301 -0.00301 -1.20152 D6 1.76978 -0.00003 0.00000 0.00103 0.00102 1.77080 D7 -2.72925 -0.00002 0.00000 0.00834 0.00835 -2.72090 D8 1.53636 -0.00001 0.00000 0.01000 0.00998 1.54635 D9 -0.56883 0.00000 0.00000 0.00770 0.00771 -0.56112 D10 0.80158 0.00009 0.00000 0.00485 0.00486 0.80644 D11 -1.21599 0.00011 0.00000 0.00652 0.00649 -1.20950 D12 2.96200 0.00011 0.00000 0.00422 0.00422 2.96622 D13 -1.02806 0.00000 0.00000 0.00528 0.00527 -1.02279 D14 -3.04563 0.00002 0.00000 0.00694 0.00690 -3.03873 D15 1.13236 0.00002 0.00000 0.00465 0.00463 1.13699 D16 -1.48743 0.00015 0.00000 0.00660 0.00664 -1.48079 D17 2.48896 0.00003 0.00000 0.00238 0.00239 2.49135 D18 -2.13467 0.00014 0.00000 0.00963 0.00965 -2.12501 D19 1.84173 0.00002 0.00000 0.00541 0.00540 1.84713 D20 2.95060 0.00010 0.00000 0.00453 0.00453 2.95513 D21 -0.01768 0.00007 0.00000 0.00050 0.00050 -0.01717 D22 -0.59446 0.00001 0.00000 0.00794 0.00794 -0.58652 D23 2.72045 -0.00003 0.00000 0.00391 0.00392 2.72437 D24 1.19860 0.00007 0.00000 0.00282 0.00283 1.20143 D25 -1.76968 0.00003 0.00000 -0.00121 -0.00120 -1.77088 D26 0.56829 0.00000 0.00000 -0.00721 -0.00722 0.56107 D27 -1.53696 0.00001 0.00000 -0.00946 -0.00945 -1.54641 D28 2.72870 0.00002 0.00000 -0.00782 -0.00783 2.72086 D29 -2.96239 -0.00011 0.00000 -0.00388 -0.00388 -2.96627 D30 1.21554 -0.00011 0.00000 -0.00613 -0.00611 1.20943 D31 -0.80199 -0.00009 0.00000 -0.00449 -0.00449 -0.80648 D32 -1.13267 -0.00002 0.00000 -0.00446 -0.00444 -1.13712 D33 3.04526 -0.00002 0.00000 -0.00671 -0.00667 3.03859 D34 1.02773 0.00000 0.00000 -0.00507 -0.00506 1.02268 D35 1.48718 -0.00015 0.00000 -0.00618 -0.00623 1.48095 D36 -2.48916 -0.00003 0.00000 -0.00205 -0.00206 -2.49122 D37 2.13465 -0.00014 0.00000 -0.00961 -0.00963 2.12502 D38 -1.84169 -0.00002 0.00000 -0.00548 -0.00546 -1.84715 D39 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D40 -2.96901 -0.00004 0.00000 -0.00401 -0.00401 -2.97301 D41 -1.32304 0.00007 0.00000 -0.00397 -0.00396 -1.32700 D42 -0.80604 0.00001 0.00000 -0.00547 -0.00547 -0.81151 D43 2.96909 0.00004 0.00000 0.00394 0.00394 2.97303 D44 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D45 1.64601 0.00011 0.00000 0.00000 0.00001 1.64602 D46 2.16301 0.00005 0.00000 -0.00149 -0.00150 2.16151 D47 1.32319 -0.00007 0.00000 0.00379 0.00378 1.32697 D48 -1.64587 -0.00011 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0.00000 0.00022 0.00022 0.00003 D122 -0.96648 0.00003 0.00000 -0.00218 -0.00217 -0.96865 D123 1.55293 -0.00004 0.00000 0.00056 0.00056 1.55349 D124 2.64415 -0.00003 0.00000 -0.00122 -0.00123 2.64292 D125 1.99599 0.00003 0.00000 0.00481 0.00482 2.00081 D126 -0.00019 0.00000 0.00000 0.00022 0.00022 0.00003 D127 -0.97682 -0.00003 0.00000 -0.01062 -0.01063 -0.98745 D128 0.11441 -0.00003 0.00000 -0.01240 -0.01243 0.10198 D129 -0.53376 0.00003 0.00000 -0.00637 -0.00637 -0.54013 D130 -2.52993 0.00001 0.00000 -0.01096 -0.01097 -2.54090 D131 0.96669 -0.00003 0.00000 0.00188 0.00187 0.96856 D132 0.95512 -0.00013 0.00000 -0.02101 -0.02104 0.93408 D133 1.21887 -0.00003 0.00000 -0.01835 -0.01836 1.20050 D134 1.18836 -0.00021 0.00000 -0.02402 -0.02408 1.16428 D135 0.02838 -0.00001 0.00000 -0.01656 -0.01652 0.01186 D136 -3.10410 -0.00004 0.00000 -0.01780 -0.01777 -3.12187 D137 -0.95502 0.00013 0.00000 0.02086 0.02090 -0.93412 D138 -1.21885 0.00003 0.00000 0.01834 0.01835 -1.20050 D139 -1.18812 0.00021 0.00000 0.02368 0.02374 -1.16438 D140 -0.02835 0.00001 0.00000 0.01653 0.01649 -0.01186 D141 3.10411 0.00004 0.00000 0.01779 0.01777 3.12188 D142 1.86466 0.00003 0.00000 0.01544 0.01542 1.88008 D143 2.39558 0.00008 0.00000 0.02149 0.02150 2.41709 D144 -0.01750 0.00001 0.00000 0.01024 0.01020 -0.00730 D145 -2.70042 0.00010 0.00000 0.00913 0.00911 -2.69131 D146 -1.28844 0.00006 0.00000 0.01698 0.01699 -1.27145 D147 -0.75751 0.00011 0.00000 0.02304 0.02308 -0.73444 D148 3.11259 0.00004 0.00000 0.01179 0.01177 3.12436 D149 0.42967 0.00013 0.00000 0.01067 0.01068 0.44035 D150 -1.86451 -0.00003 0.00000 -0.01564 -0.01563 -1.88013 D151 -2.39546 -0.00008 0.00000 -0.02170 -0.02171 -2.41717 D152 0.01743 -0.00001 0.00000 -0.01018 -0.01014 0.00729 D153 2.70041 -0.00010 0.00000 -0.00913 -0.00911 2.69131 D154 1.28860 -0.00006 0.00000 -0.01722 -0.01723 1.27138 D155 0.75765 -0.00011 0.00000 -0.02327 -0.02331 0.73434 D156 -3.11265 -0.00004 0.00000 -0.01175 -0.01174 -3.12439 D157 -0.42966 -0.00013 0.00000 -0.01070 -0.01071 -0.44037 D158 0.00015 0.00000 0.00000 -0.00022 -0.00022 -0.00007 D159 -0.44555 -0.00008 0.00000 -0.00080 -0.00079 -0.44634 D160 -0.00847 -0.00001 0.00000 0.00024 0.00023 -0.00824 D161 0.50873 -0.00001 0.00000 -0.00069 -0.00068 0.50804 D162 0.90068 -0.00004 0.00000 -0.00082 -0.00082 0.89986 D163 -1.85092 -0.00011 0.00000 -0.00851 -0.00851 -1.85942 D164 1.78222 -0.00002 0.00000 -0.00942 -0.00942 1.77280 D165 0.44578 0.00008 0.00000 0.00047 0.00046 0.44625 D166 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D167 0.43717 0.00006 0.00000 0.00093 0.00091 0.43808 D168 0.95436 0.00007 0.00000 0.00001 0.00000 0.95436 D169 1.34631 0.00004 0.00000 -0.00013 -0.00014 1.34617 D170 -1.40528 -0.00003 0.00000 -0.00782 -0.00782 -1.41311 D171 2.22785 0.00006 0.00000 -0.00873 -0.00873 2.21911 D172 0.00891 0.00001 0.00000 -0.00090 -0.00089 0.00803 D173 -0.43679 -0.00006 0.00000 -0.00147 -0.00145 -0.43824 D174 0.00030 0.00000 0.00000 -0.00044 -0.00044 -0.00014 D175 0.51749 0.00000 0.00000 -0.00136 -0.00135 0.51614 D176 0.90944 -0.00003 0.00000 -0.00150 -0.00149 0.90796 D177 -1.84215 -0.00010 0.00000 -0.00919 -0.00917 -1.85133 D178 1.79098 0.00000 0.00000 -0.01010 -0.01008 1.78090 D179 -0.50847 0.00001 0.00000 0.00034 0.00034 -0.50813 D180 -0.95417 -0.00007 0.00000 -0.00023 -0.00022 -0.95440 D181 -0.51709 0.00000 0.00000 0.00080 0.00079 -0.51630 D182 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D183 0.39206 -0.00003 0.00000 -0.00026 -0.00026 0.39180 D184 -2.35954 -0.00010 0.00000 -0.00795 -0.00795 -2.36749 D185 1.27359 -0.00001 0.00000 -0.00886 -0.00886 1.26474 D186 -0.90035 0.00004 0.00000 0.00041 0.00041 -0.89994 D187 -1.34605 -0.00004 0.00000 -0.00016 -0.00015 -1.34621 D188 -0.90897 0.00003 0.00000 0.00087 0.00086 -0.90811 D189 -0.39178 0.00003 0.00000 -0.00006 -0.00005 -0.39183 D190 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D191 -2.75142 -0.00007 0.00000 -0.00788 -0.00788 -2.75930 D192 0.88171 0.00003 0.00000 -0.00879 -0.00879 0.87293 D193 1.85111 0.00011 0.00000 0.00825 0.00825 1.85936 D194 1.40540 0.00003 0.00000 0.00768 0.00769 1.41309 D195 1.84249 0.00010 0.00000 0.00871 0.00870 1.85119 D196 2.35968 0.00010 0.00000 0.00779 0.00779 2.36747 D197 2.75164 0.00007 0.00000 0.00765 0.00765 2.75929 D198 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D199 -2.65001 0.00010 0.00000 -0.00095 -0.00095 -2.65096 D200 -1.78208 0.00002 0.00000 0.00922 0.00922 -1.77287 D201 -2.22779 -0.00006 0.00000 0.00865 0.00865 -2.21914 D202 -1.79070 0.00000 0.00000 0.00968 0.00966 -1.78104 D203 -1.27351 0.00001 0.00000 0.00875 0.00875 -1.26476 D204 -0.88155 -0.00003 0.00000 0.00862 0.00861 -0.87294 D205 2.65003 -0.00010 0.00000 0.00093 0.00093 2.65096 D206 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.038784 0.001800 NO RMS Displacement 0.003866 0.001200 NO Predicted change in Energy=-2.097577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276642 1.357077 0.296702 2 6 0 -1.276626 -1.357197 0.296318 3 6 0 -0.815316 -0.698883 1.433994 4 6 0 -0.815318 0.698449 1.434188 5 1 0 -1.128035 2.444360 0.192097 6 1 0 -1.128016 -2.444453 0.191418 7 1 0 -0.315719 -1.254777 2.241816 8 1 0 -0.315724 1.254126 2.242160 9 6 0 -2.376428 0.761280 -0.513674 10 1 0 -2.329238 1.144220 -1.567640 11 1 0 -3.350119 1.129483 -0.084344 12 6 0 -2.376405 -0.761179 -0.513911 13 1 0 -3.350109 -1.129547 -0.084752 14 1 0 -2.329160 -1.143809 -1.567996 15 8 0 2.177507 -0.000147 0.220385 16 6 0 1.491535 1.139411 -0.244373 17 6 0 1.491471 -1.139502 -0.244786 18 6 0 0.303445 0.704277 -1.029543 19 8 0 1.973792 2.219431 0.056582 20 6 0 0.303408 -0.704007 -1.029802 21 8 0 1.973656 -2.219661 0.055789 22 1 0 -0.116610 1.349329 -1.805309 23 1 0 -0.116682 -1.348747 -1.805803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714274 0.000000 3 C 2.394416 1.393016 0.000000 4 C 1.393013 2.394417 1.397332 0.000000 5 H 1.102366 3.805887 3.394124 2.165361 0.000000 6 H 3.805891 1.102368 2.165362 3.394125 4.888813 7 H 3.395382 2.172279 1.100541 2.171855 4.306370 8 H 2.172273 3.395386 2.171858 1.100541 2.505846 9 C 1.490374 2.520633 2.891809 2.497034 2.211189 10 H 2.151520 3.292327 3.833901 3.391406 2.495982 11 H 2.120448 3.260038 3.474694 2.986125 2.596725 12 C 2.520632 1.490376 2.497042 2.891816 3.511746 13 H 3.260073 2.120464 2.986175 3.474754 4.217472 14 H 3.292313 2.151517 3.391405 3.833894 4.173198 15 O 3.712012 3.711925 3.304250 3.304294 4.111329 16 C 2.828948 3.766711 3.393789 2.886795 2.958977 17 C 3.766772 2.828877 2.886817 3.393861 4.460577 18 C 2.163736 2.916198 3.047869 2.705853 2.563089 19 O 3.371444 4.838900 4.265319 3.462704 3.112923 20 C 2.916203 2.163737 2.705893 3.047897 3.668007 21 O 4.838959 3.371354 3.462741 4.265409 5.602870 22 H 2.400872 3.617700 3.895696 3.377303 2.492328 23 H 3.617668 2.400928 3.377381 3.895722 4.404782 6 7 8 9 10 6 H 0.000000 7 H 2.505850 0.000000 8 H 4.306373 2.508903 0.000000 9 C 3.511753 3.987948 3.476208 0.000000 10 H 4.173223 4.931673 4.310556 1.122370 0.000000 11 H 4.217440 4.505918 3.825664 1.126043 1.800717 12 C 2.211193 3.476219 3.987956 1.522459 2.177869 13 H 2.596718 3.825718 4.505986 2.169621 2.900199 14 H 2.495989 4.310560 4.931664 2.177887 2.288029 15 O 4.111198 3.446223 3.446299 4.675141 4.981703 16 C 4.460497 3.896080 3.076068 3.895721 4.043434 17 C 2.958864 3.076103 3.896192 4.318092 4.643614 18 C 3.668014 3.863036 3.374870 2.729669 2.722888 19 O 5.602785 4.699705 3.309146 4.623398 4.723372 20 C 2.563104 3.374929 3.863074 3.097575 3.261293 21 O 3.112763 3.309221 4.699859 5.304104 5.697904 22 H 4.404843 4.816661 4.053482 2.668502 2.234789 23 H 2.492440 4.053599 4.816698 3.350860 3.341708 11 12 13 14 15 11 H 0.000000 12 C 2.169620 0.000000 13 H 2.259030 1.126042 0.000000 14 H 2.900248 1.122378 1.800709 0.000000 15 O 5.650095 4.675092 5.650062 4.981599 0.000000 16 C 4.844308 4.318085 5.349314 4.643574 1.408954 17 C 5.349302 3.895642 4.844234 4.043282 1.408957 18 C 3.797727 3.097586 4.195713 3.261283 2.360221 19 O 5.436164 5.304123 6.291228 5.697898 2.234918 20 C 4.195692 2.729617 3.797682 2.722773 2.360219 21 O 6.291182 4.623284 5.436043 4.723173 2.234925 22 H 3.669555 3.350915 4.422744 3.341772 3.344771 23 H 4.422687 2.668440 3.669484 2.234639 3.344767 16 17 18 19 20 16 C 0.000000 17 C 2.278913 0.000000 18 C 1.489090 2.329543 0.000000 19 O 1.220487 3.406741 2.503081 0.000000 20 C 2.329535 1.489094 1.408284 3.537924 0.000000 21 O 3.406743 1.220487 3.537932 4.439091 2.503086 22 H 2.250936 3.348946 1.092863 2.931466 2.234729 23 H 3.348934 2.250937 2.234725 4.535467 1.092861 21 22 23 21 O 0.000000 22 H 4.535480 0.000000 23 H 2.931472 2.698077 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302623 -1.357092 0.297507 2 6 0 1.302538 1.357182 0.297122 3 6 0 0.841244 0.698857 1.434799 4 6 0 0.841282 -0.698475 1.434993 5 1 0 1.154044 -2.444378 0.192901 6 1 0 1.153900 2.444435 0.192222 7 1 0 0.341633 1.254738 2.242620 8 1 0 0.341703 -1.254165 2.242965 9 6 0 2.402394 -0.761266 -0.512869 10 1 0 2.355214 -1.144207 -1.566836 11 1 0 3.376094 -1.129444 -0.083539 12 6 0 2.402332 0.761193 -0.513107 13 1 0 3.376027 1.129586 -0.083948 14 1 0 2.355078 1.143822 -1.567191 15 8 0 -2.151561 0.000044 0.221189 16 6 0 -1.465559 -1.139496 -0.243569 17 6 0 -1.465554 1.139417 -0.243981 18 6 0 -0.277481 -0.704332 -1.028739 19 8 0 -1.947789 -2.219528 0.057387 20 6 0 -0.277479 0.703952 -1.028997 21 8 0 -1.947766 2.219563 0.056594 22 1 0 0.142591 -1.349373 -1.804504 23 1 0 0.142594 1.348703 -1.804999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579513 0.8591498 0.6515704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7075177065 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515033755691E-01 A.U. after 18 cycles Convg = 0.8294D-08 -V/T = 0.9989 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 -0.000102111 0.000102616 0.000502910 2 6 -0.000104169 -0.000101997 0.000503674 3 6 -0.000183887 -0.000256860 -0.000255288 4 6 -0.000183709 0.000256046 -0.000252193 5 1 0.000066936 -0.000004646 -0.000070282 6 1 0.000067165 0.000006289 -0.000070933 7 1 0.000042318 -0.000028755 0.000031933 8 1 0.000042803 0.000028159 0.000032389 9 6 0.000071506 0.000232003 -0.000073388 10 1 0.000007911 0.000039879 -0.000068577 11 1 -0.000047157 0.000030407 0.000043241 12 6 0.000071526 -0.000236708 -0.000075163 13 1 -0.000046421 -0.000030063 0.000044808 14 1 0.000007321 -0.000036602 -0.000065253 15 8 0.000049193 -0.000002430 -0.000131651 16 6 -0.000038849 0.000025567 0.000009055 17 6 -0.000040766 -0.000021553 0.000007475 18 6 0.000077876 -0.000308920 -0.000191591 19 8 0.000121422 0.000174199 0.000080814 20 6 0.000081668 0.000307519 -0.000186592 21 8 0.000121489 -0.000172769 0.000080340 22 1 -0.000040414 0.000033112 0.000052000 23 1 -0.000041652 -0.000034491 0.000052272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503674 RMS 0.000145883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266429 RMS 0.000036678 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02141 -0.00003 0.00099 0.00215 0.00254 Eigenvalues --- 0.00432 0.00445 0.00517 0.00572 0.00600 Eigenvalues --- 0.00661 0.00741 0.00822 0.00844 0.01022 Eigenvalues --- 0.01138 0.01291 0.01380 0.01443 0.01670 Eigenvalues --- 0.01784 0.01987 0.02036 0.02117 0.02139 Eigenvalues --- 0.02496 0.02667 0.03302 0.03312 0.03603 Eigenvalues --- 0.04277 0.04291 0.05041 0.05076 0.05309 Eigenvalues --- 0.05765 0.06362 0.06898 0.07447 0.12472 Eigenvalues --- 0.13724 0.15659 0.16652 0.22090 0.24939 Eigenvalues --- 0.26889 0.27305 0.28466 0.29667 0.29978 Eigenvalues --- 0.30547 0.34934 0.35211 0.37881 0.38552 Eigenvalues --- 0.39245 0.39576 0.41572 0.41703 0.46468 Eigenvalues --- 0.66266 1.31113 1.32004 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R4 1 0.30604 0.30575 0.19764 0.19746 0.14927 R10 R6 R12 R19 R16 1 0.14897 0.14100 0.14094 0.13244 0.13242 RFO step: Lambda0=2.666487602D-06 Lambda=-2.87062999D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.02650222 RMS(Int)= 0.00110976 Iteration 2 RMS(Cart)= 0.00065794 RMS(Int)= 0.00057058 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00057058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 -0.00016 0.00000 0.00104 0.00193 2.63434 R2 2.08317 -0.00001 0.00000 0.00049 0.00083 2.08400 R3 2.81640 0.00004 0.00000 0.00033 0.00096 2.81736 R4 5.34594 0.00004 0.00000 -0.06897 -0.06911 5.27683 R5 4.08887 0.00008 0.00000 -0.00139 -0.00190 4.08697 R6 4.53699 0.00004 0.00000 0.02392 0.02382 4.56081 R7 2.63242 -0.00016 0.00000 -0.00108 -0.00011 2.63231 R8 2.08317 -0.00001 0.00000 -0.00047 -0.00015 2.08302 R9 2.81640 0.00004 0.00000 -0.00034 0.00022 2.81662 R10 5.34580 0.00004 0.00000 0.07085 0.07064 5.41644 R11 4.08887 0.00008 0.00000 0.00162 0.00116 4.09003 R12 4.53710 0.00004 0.00000 -0.02461 -0.02466 4.51244 R13 2.64057 0.00026 0.00000 -0.00002 0.00068 2.64126 R14 2.07972 0.00006 0.00000 0.00008 0.00008 2.07980 R15 5.45529 0.00003 0.00000 -0.00013 0.00084 5.45613 R16 5.11340 -0.00002 0.00000 -0.02139 -0.02246 5.09094 R17 2.07972 0.00006 0.00000 -0.00008 -0.00008 2.07964 R18 5.45525 0.00003 0.00000 0.00194 0.00283 5.45808 R19 5.11332 -0.00002 0.00000 0.02115 0.02008 5.13340 R20 5.59166 0.00000 0.00000 -0.12543 -0.12553 5.46612 R21 4.84354 0.00004 0.00000 -0.00773 -0.00747 4.83607 R22 5.59144 0.00000 0.00000 0.12787 0.12761 5.71906 R23 4.84356 0.00003 0.00000 0.00859 0.00900 4.85257 R24 2.12097 0.00005 0.00000 0.00086 0.00250 2.12348 R25 2.12791 0.00007 0.00000 0.00026 0.00026 2.12817 R26 2.87703 0.00027 0.00000 -0.00007 0.00032 2.87735 R27 5.15833 0.00001 0.00000 -0.00870 -0.00958 5.14875 R28 5.04274 -0.00002 0.00000 -0.03765 -0.03783 5.00491 R29 5.14551 0.00000 0.00000 0.03316 0.03275 5.17826 R30 2.12791 0.00007 0.00000 -0.00026 -0.00026 2.12766 R31 2.12099 0.00004 0.00000 -0.00090 0.00086 2.12185 R32 5.15823 0.00001 0.00000 0.00872 0.00783 5.16606 R33 5.04262 -0.00002 0.00000 0.03655 0.03638 5.07900 R34 5.14530 0.00000 0.00000 -0.03364 -0.03411 5.11118 R35 2.66254 0.00004 0.00000 0.00118 0.00158 2.66411 R36 2.66254 0.00003 0.00000 -0.00120 -0.00085 2.66169 R37 2.81397 0.00008 0.00000 -0.00017 -0.00017 2.81380 R38 2.30639 0.00022 0.00000 0.00010 0.00010 2.30649 R39 2.81398 0.00008 0.00000 0.00021 0.00026 2.81424 R40 2.30639 0.00022 0.00000 -0.00010 -0.00010 2.30628 R41 2.66127 0.00003 0.00000 0.00003 -0.00152 2.65975 R42 2.06521 -0.00001 0.00000 -0.00099 -0.00011 2.06510 R43 2.06521 -0.00001 0.00000 0.00099 0.00190 2.06711 A1 2.09345 0.00005 0.00000 0.00078 0.00084 2.09429 A2 2.09366 -0.00002 0.00000 -0.00491 -0.00465 2.08901 A3 2.15721 0.00000 0.00000 0.01036 0.00919 2.16641 A4 2.02882 -0.00002 0.00000 0.00278 0.00270 2.03152 A5 1.42525 -0.00003 0.00000 0.01714 0.01746 1.44271 A6 2.19854 -0.00002 0.00000 0.01031 0.00913 2.20767 A7 0.87565 0.00000 0.00000 0.00832 0.00826 0.88391 A8 2.09344 0.00005 0.00000 -0.00083 -0.00069 2.09276 A9 2.09367 -0.00002 0.00000 0.00502 0.00524 2.09891 A10 2.15724 0.00000 0.00000 -0.01047 -0.01167 2.14557 A11 2.02882 -0.00002 0.00000 -0.00288 -0.00302 2.02580 A12 1.42531 -0.00003 0.00000 -0.01676 -0.01637 1.40894 A13 2.19852 -0.00002 0.00000 -0.01065 -0.01174 2.18678 A14 0.87566 0.00000 0.00000 -0.00850 -0.00860 0.86707 A15 2.06314 0.00003 0.00000 0.00158 0.00131 2.06446 A16 2.10726 -0.00002 0.00000 -0.00237 -0.00235 2.10491 A17 2.10019 -0.00001 0.00000 0.00097 0.00116 2.10135 A18 1.72411 -0.00001 0.00000 -0.02805 -0.02862 1.69549 A19 1.57282 -0.00002 0.00000 0.00007 -0.00054 1.57228 A20 1.55781 -0.00001 0.00000 0.00048 0.00119 1.55901 A21 2.07112 0.00000 0.00000 -0.00669 -0.00664 2.06448 A22 2.06314 0.00003 0.00000 -0.00156 -0.00186 2.06129 A23 2.10726 -0.00002 0.00000 0.00237 0.00242 2.10968 A24 2.10019 -0.00001 0.00000 -0.00097 -0.00077 2.09942 A25 1.72407 -0.00001 0.00000 0.02799 0.02728 1.75134 A26 1.57282 -0.00002 0.00000 -0.00006 -0.00066 1.57216 A27 1.55780 -0.00001 0.00000 -0.00039 0.00034 1.55814 A28 2.07109 0.00000 0.00000 0.00665 0.00668 2.07777 A29 1.92110 0.00001 0.00000 -0.00039 -0.00097 1.92012 A30 1.87555 -0.00002 0.00000 -0.00004 0.00048 1.87603 A31 1.98214 -0.00001 0.00000 -0.00165 -0.00212 1.98002 A32 1.85754 0.00000 0.00000 -0.00062 -0.00133 1.85621 A33 1.91882 -0.00001 0.00000 0.00359 0.00410 1.92292 A34 0.96997 0.00000 0.00000 0.00791 0.00910 0.97907 A35 1.90399 0.00002 0.00000 -0.00094 -0.00023 1.90376 A36 2.75930 0.00001 0.00000 0.01257 0.01214 2.77144 A37 2.57692 0.00000 0.00000 0.04330 0.04351 2.62043 A38 1.54987 -0.00002 0.00000 -0.02303 -0.02372 1.52615 A39 1.79290 -0.00001 0.00000 -0.04369 -0.04475 1.74814 A40 1.98214 -0.00001 0.00000 0.00168 0.00123 1.98337 A41 1.87556 -0.00002 0.00000 0.00013 0.00079 1.87635 A42 1.92108 0.00002 0.00000 0.00032 -0.00041 1.92067 A43 1.90399 0.00002 0.00000 0.00107 0.00169 1.90568 A44 1.91884 -0.00001 0.00000 -0.00370 -0.00300 1.91584 A45 1.54989 -0.00002 0.00000 0.02305 0.02231 1.57220 A46 1.79290 -0.00001 0.00000 0.04374 0.04260 1.83550 A47 1.85752 0.00000 0.00000 0.00055 -0.00027 1.85725 A48 2.75932 0.00001 0.00000 -0.01252 -0.01279 2.74653 A49 2.57690 0.00000 0.00000 -0.04353 -0.04313 2.53376 A50 0.96989 0.00000 0.00000 -0.00816 -0.00707 0.96282 A51 1.88396 0.00004 0.00000 -0.00006 -0.00030 1.88366 A52 2.06638 0.00000 0.00000 -0.00612 -0.00649 2.05989 A53 1.84564 0.00001 0.00000 -0.01364 -0.01356 1.83208 A54 0.75853 -0.00002 0.00000 0.01006 0.01002 0.76855 A55 1.64457 0.00002 0.00000 -0.02176 -0.02149 1.62309 A56 1.88341 0.00001 0.00000 0.00749 0.00741 1.89082 A57 2.40246 0.00000 0.00000 -0.00984 -0.01095 2.39151 A58 1.49390 0.00002 0.00000 -0.02619 -0.02607 1.46783 A59 1.90291 -0.00003 0.00000 -0.00167 -0.00181 1.90110 A60 2.02862 -0.00001 0.00000 0.00134 0.00120 2.02981 A61 2.35162 0.00003 0.00000 0.00035 0.00064 2.35226 A62 2.06636 0.00000 0.00000 0.00670 0.00626 2.07262 A63 1.84562 0.00001 0.00000 0.01354 0.01364 1.85926 A64 0.75854 -0.00002 0.00000 -0.01039 -0.01038 0.74816 A65 1.64452 0.00002 0.00000 0.02256 0.02273 1.66725 A66 1.88342 0.00001 0.00000 -0.00757 -0.00758 1.87585 A67 2.40243 0.00000 0.00000 0.01031 0.00913 2.41156 A68 1.49385 0.00002 0.00000 0.02620 0.02633 1.52018 A69 1.90290 -0.00003 0.00000 0.00178 0.00152 1.90442 A70 2.02862 -0.00001 0.00000 -0.00132 -0.00145 2.02717 A71 2.35163 0.00003 0.00000 -0.00049 -0.00010 2.35153 A72 0.88449 0.00002 0.00000 -0.00503 -0.00471 0.87978 A73 1.87737 0.00002 0.00000 0.00743 0.00683 1.88420 A74 0.84540 -0.00002 0.00000 -0.00107 -0.00074 0.84466 A75 0.95458 -0.00003 0.00000 -0.00241 -0.00187 0.95272 A76 1.34952 -0.00002 0.00000 -0.00606 -0.00538 1.34414 A77 1.56880 0.00002 0.00000 -0.01593 -0.01603 1.55276 A78 2.08137 -0.00005 0.00000 0.01376 0.01325 2.09462 A79 0.85983 0.00000 0.00000 0.00244 0.00269 0.86252 A80 0.98184 0.00000 0.00000 -0.00723 -0.00708 0.97476 A81 2.31716 0.00002 0.00000 0.00811 0.00664 2.32380 A82 1.29008 -0.00002 0.00000 0.03080 0.03099 1.32107 A83 2.31523 -0.00002 0.00000 -0.02742 -0.02757 2.28766 A84 1.59169 0.00002 0.00000 0.03144 0.03117 1.62286 A85 2.54707 -0.00003 0.00000 -0.05805 -0.05830 2.48877 A86 1.73302 0.00002 0.00000 0.05461 0.05443 1.78745 A87 0.91817 -0.00001 0.00000 -0.02436 -0.02310 0.89507 A88 1.86746 0.00001 0.00000 0.00237 0.00260 1.87006 A89 2.10422 -0.00003 0.00000 0.00349 0.00315 2.10737 A90 2.20198 0.00003 0.00000 -0.00226 -0.00212 2.19986 A91 0.88452 0.00002 0.00000 0.00506 0.00535 0.88987 A92 1.87736 0.00002 0.00000 -0.00745 -0.00802 1.86934 A93 0.84539 -0.00002 0.00000 0.00101 0.00135 0.84674 A94 0.95459 -0.00003 0.00000 0.00245 0.00299 0.95758 A95 1.34954 -0.00002 0.00000 0.00612 0.00681 1.35634 A96 1.56875 0.00002 0.00000 0.01592 0.01583 1.58458 A97 2.08143 -0.00005 0.00000 -0.01419 -0.01468 2.06675 A98 0.85984 0.00000 0.00000 -0.00254 -0.00235 0.85750 A99 0.98186 0.00000 0.00000 0.00721 0.00724 0.98910 A100 2.31715 0.00002 0.00000 -0.00823 -0.00969 2.30746 A101 1.29017 -0.00002 0.00000 -0.03111 -0.03088 1.25929 A102 2.31519 -0.00002 0.00000 0.02822 0.02802 2.34321 A103 1.59173 0.00002 0.00000 -0.03146 -0.03172 1.56002 A104 2.54700 -0.00003 0.00000 0.05868 0.05821 2.60521 A105 1.73310 0.00002 0.00000 -0.05466 -0.05473 1.67837 A106 0.91813 -0.00001 0.00000 0.02382 0.02493 0.94306 A107 1.86747 0.00001 0.00000 -0.00242 -0.00200 1.86547 A108 2.10421 -0.00003 0.00000 -0.00344 -0.00391 2.10030 A109 2.20198 0.00003 0.00000 0.00218 0.00226 2.20424 D1 -2.95512 0.00004 0.00000 0.00326 0.00366 -2.95147 D2 0.01719 0.00003 0.00000 0.00214 0.00218 0.01937 D3 0.58652 0.00000 0.00000 0.00646 0.00617 0.59269 D4 -2.72435 -0.00002 0.00000 0.00534 0.00469 -2.71966 D5 -1.20152 0.00005 0.00000 0.03510 0.03551 -1.16601 D6 1.77080 0.00004 0.00000 0.03398 0.03403 1.80483 D7 -2.72090 0.00002 0.00000 -0.04322 -0.04287 -2.76377 D8 1.54635 0.00002 0.00000 -0.04225 -0.04106 1.50529 D9 -0.56112 0.00001 0.00000 -0.04001 -0.03978 -0.60090 D10 0.80644 -0.00004 0.00000 -0.03977 -0.04011 0.76633 D11 -1.20950 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-0.03698 -0.03650 -3.00278 D30 1.20943 0.00004 0.00000 -0.03947 -0.03996 1.16948 D31 -0.80648 0.00004 0.00000 -0.04036 -0.03986 -0.84635 D32 -1.13712 -0.00001 0.00000 -0.00246 -0.00300 -1.14012 D33 3.03859 -0.00001 0.00000 -0.00495 -0.00646 3.03213 D34 1.02268 -0.00001 0.00000 -0.00585 -0.00636 1.01631 D35 1.48095 0.00000 0.00000 -0.07137 -0.07075 1.41020 D36 -2.49122 0.00000 0.00000 -0.05400 -0.05340 -2.54463 D37 2.12502 -0.00002 0.00000 -0.00556 -0.00540 2.11962 D38 -1.84715 -0.00003 0.00000 0.01181 0.01195 -1.83521 D39 0.00001 0.00000 0.00000 0.00991 0.00988 0.00990 D40 -2.97301 0.00001 0.00000 0.01068 0.01103 -2.96198 D41 -1.32700 -0.00001 0.00000 0.02678 0.02766 -1.29934 D42 -0.81151 0.00000 0.00000 0.01840 0.01844 -0.79307 D43 2.97303 -0.00001 0.00000 0.01085 0.01048 2.98350 D44 0.00000 0.00000 0.00000 0.01163 0.01163 0.01163 D45 1.64602 -0.00003 0.00000 0.02772 0.02825 1.67427 D46 2.16151 -0.00002 0.00000 0.01934 0.01903 2.18053 D47 1.32697 0.00001 0.00000 0.02688 0.02594 1.35291 D48 -1.64606 0.00003 0.00000 0.02765 0.02709 -1.61897 D49 -0.00004 0.00000 0.00000 0.04375 0.04372 0.04368 D50 0.51545 0.00001 0.00000 0.03537 0.03449 0.54994 D51 0.81149 0.00000 0.00000 0.01860 0.01853 0.83002 D52 -2.16153 0.00002 0.00000 0.01938 0.01968 -2.14186 D53 -0.51551 -0.00001 0.00000 0.03547 0.03630 -0.47921 D54 -0.00002 0.00000 0.00000 0.02710 0.02708 0.02705 D55 -2.51801 -0.00003 0.00000 -0.00579 -0.00526 -2.52328 D56 0.58821 -0.00002 0.00000 -0.05737 -0.05694 0.53126 D57 2.67070 -0.00002 0.00000 -0.05151 -0.05120 2.61950 D58 1.66031 -0.00001 0.00000 -0.00471 -0.00467 1.65564 D59 -1.51666 -0.00001 0.00000 -0.05629 -0.05635 -1.57301 D60 0.56583 -0.00001 0.00000 -0.05044 -0.05060 0.51523 D61 -2.71223 -0.00003 0.00000 0.00326 0.00333 -2.70890 D62 -1.59786 -0.00001 0.00000 -0.00218 -0.00229 -1.60015 D63 -1.73761 -0.00002 0.00000 0.00789 0.00749 -1.73013 D64 0.00004 0.00000 0.00000 -0.05206 -0.05228 -0.05224 D65 -2.31203 -0.00003 0.00000 -0.05962 -0.05949 -2.37152 D66 1.38552 -0.00001 0.00000 0.00465 0.00485 1.39037 D67 2.49989 0.00002 0.00000 -0.00079 -0.00077 2.49912 D68 2.36014 0.00001 0.00000 0.00928 0.00901 2.36914 D69 -2.18539 0.00003 0.00000 -0.05068 -0.05076 -2.23615 D70 1.78572 0.00000 0.00000 -0.05823 -0.05797 1.72775 D71 2.51801 0.00002 0.00000 -0.00572 -0.00620 2.51182 D72 -0.58810 0.00002 0.00000 -0.05714 -0.05753 -0.64563 D73 -2.67060 0.00002 0.00000 -0.05162 -0.05191 -2.72251 D74 -1.66031 0.00001 0.00000 -0.00464 -0.00460 -1.66491 D75 1.51676 0.00001 0.00000 -0.05606 -0.05594 1.46083 D76 -0.56574 0.00000 0.00000 -0.05054 -0.05031 -0.61605 D77 2.71221 0.00003 0.00000 0.00310 0.00307 2.71528 D78 1.59786 0.00001 0.00000 -0.00220 -0.00211 1.59575 D79 1.73761 0.00002 0.00000 0.00784 0.00811 1.74572 D80 0.00004 0.00000 0.00000 -0.05207 -0.05185 -0.05181 D81 2.31214 0.00003 0.00000 -0.05995 -0.06002 2.25211 D82 -1.38554 0.00001 0.00000 0.00448 0.00430 -1.38124 D83 -2.49989 -0.00002 0.00000 -0.00082 -0.00088 -2.50077 D84 -2.36014 -0.00001 0.00000 0.00921 0.00935 -2.35079 D85 2.18548 -0.00003 0.00000 -0.05069 -0.05062 2.13486 D86 -1.78561 0.00000 0.00000 -0.05857 -0.05879 -1.84440 D87 0.92585 0.00002 0.00000 -0.02608 -0.02644 0.89941 D88 -0.92579 -0.00002 0.00000 -0.02564 -0.02520 -0.95099 D89 0.00003 0.00000 0.00000 0.05312 0.05307 0.05311 D90 2.09144 -0.00002 0.00000 0.05513 0.05607 2.14751 D91 -2.16098 -0.00001 0.00000 0.05431 0.05502 -2.10596 D92 -0.82516 -0.00002 0.00000 0.04211 0.04242 -0.78274 D93 -1.15430 -0.00001 0.00000 0.05801 0.05881 -1.09549 D94 2.16106 0.00001 0.00000 0.05416 0.05340 2.21445 D95 -2.03072 -0.00001 0.00000 0.05617 0.05639 -1.97433 D96 0.00004 0.00000 0.00000 0.05536 0.05535 0.05539 D97 1.33586 -0.00001 0.00000 0.04315 0.04274 1.37861 D98 1.00673 0.00000 0.00000 0.05906 0.05913 1.06586 D99 -2.09135 0.00002 0.00000 0.05490 0.05399 -2.03736 D100 0.00006 0.00000 0.00000 0.05691 0.05699 0.05704 D101 2.03082 0.00001 0.00000 0.05610 0.05594 2.08676 D102 -2.91654 0.00000 0.00000 0.04389 0.04334 -2.87320 D103 3.03751 0.00000 0.00000 0.05980 0.05972 3.09723 D104 0.82517 0.00002 0.00000 0.04219 0.04180 0.86697 D105 2.91658 0.00000 0.00000 0.04420 0.04479 2.96137 D106 -1.33584 0.00001 0.00000 0.04339 0.04375 -1.29209 D107 -0.00002 0.00000 0.00000 0.03118 0.03114 0.03112 D108 -0.32916 0.00001 0.00000 0.04709 0.04753 -0.28163 D109 1.15428 0.00001 0.00000 0.05812 0.05728 1.21156 D110 -3.03750 0.00000 0.00000 0.06013 0.06028 -2.97722 D111 -1.00673 0.00000 0.00000 0.05932 0.05923 -0.94750 D112 0.32909 -0.00001 0.00000 0.04711 0.04662 0.37572 D113 -0.00005 0.00000 0.00000 0.06302 0.06301 0.06297 D114 0.98723 0.00000 0.00000 -0.07824 -0.07894 0.90829 D115 -0.10222 0.00001 0.00000 -0.07738 -0.07810 -0.18032 D116 0.54004 -0.00002 0.00000 -0.14346 -0.14326 0.39678 D117 2.54078 0.00001 0.00000 -0.12013 -0.12093 2.41985 D118 -1.55351 -0.00001 0.00000 -0.01855 -0.01861 -1.57212 D119 -2.64297 0.00000 0.00000 -0.01769 -0.01777 -2.66074 D120 -2.00070 -0.00003 0.00000 -0.08377 -0.08293 -2.08363 D121 0.00003 0.00000 0.00000 -0.06043 -0.06060 -0.06056 D122 -0.96865 -0.00003 0.00000 0.04167 0.04161 -0.92704 D123 1.55349 0.00001 0.00000 -0.01854 -0.01847 1.53501 D124 2.64292 0.00000 0.00000 -0.01776 -0.01763 2.62529 D125 2.00081 0.00003 0.00000 -0.08351 -0.08415 1.91665 D126 0.00003 0.00000 0.00000 -0.06043 -0.06026 -0.06022 D127 -0.98745 0.00000 0.00000 -0.07910 -0.07839 -1.06584 D128 0.10198 -0.00001 0.00000 -0.07831 -0.07754 0.02444 D129 -0.54013 0.00002 0.00000 -0.14407 -0.14407 -0.68420 D130 -2.54090 -0.00001 0.00000 -0.12099 -0.12017 -2.66107 D131 0.96856 0.00003 0.00000 0.04169 0.04175 1.01030 D132 0.93408 0.00000 0.00000 0.02337 0.02272 0.95680 D133 1.20050 -0.00002 0.00000 0.00069 -0.00016 1.20034 D134 1.16428 -0.00002 0.00000 0.05320 0.05224 1.21651 D135 0.01186 -0.00001 0.00000 0.00061 0.00040 0.01226 D136 -3.12187 0.00000 0.00000 -0.00257 -0.00334 -3.12521 D137 -0.93412 0.00000 0.00000 0.02450 0.02516 -0.90896 D138 -1.20050 0.00002 0.00000 0.00173 0.00263 -1.19786 D139 -1.16438 0.00002 0.00000 0.05441 0.05532 -1.10906 D140 -0.01186 0.00001 0.00000 0.00123 0.00142 -0.01044 D141 3.12188 0.00000 0.00000 -0.00190 -0.00110 3.12078 D142 1.88008 0.00004 0.00000 0.03014 0.02937 1.90945 D143 2.41709 0.00004 0.00000 0.03148 0.02909 2.44618 D144 -0.00730 0.00001 0.00000 -0.00232 -0.00217 -0.00947 D145 -2.69131 -0.00003 0.00000 -0.00853 -0.00860 -2.69991 D146 -1.27145 0.00002 0.00000 0.03416 0.03409 -1.23736 D147 -0.73444 0.00003 0.00000 0.03549 0.03381 -0.70062 D148 3.12436 -0.00001 0.00000 0.00169 0.00255 3.12691 D149 0.44035 -0.00004 0.00000 -0.00452 -0.00388 0.43648 D150 -1.88013 -0.00004 0.00000 0.02935 0.03005 -1.85009 D151 -2.41717 -0.00004 0.00000 0.03001 0.03247 -2.38470 D152 0.00729 -0.00001 0.00000 -0.00270 -0.00279 0.00450 D153 2.69131 0.00003 0.00000 -0.00911 -0.00901 2.68230 D154 1.27138 -0.00002 0.00000 0.03330 0.03324 1.30461 D155 0.73434 -0.00002 0.00000 0.03397 0.03566 0.77001 D156 -3.12439 0.00001 0.00000 0.00125 0.00040 -3.12398 D157 -0.44037 0.00004 0.00000 -0.00516 -0.00582 -0.44619 D158 -0.00007 0.00000 0.00000 0.06765 0.06766 0.06759 D159 -0.44634 0.00004 0.00000 0.04724 0.04756 -0.39878 D160 -0.00824 0.00001 0.00000 0.10071 0.10038 0.09215 D161 0.50804 0.00002 0.00000 0.05068 0.05047 0.55852 D162 0.89986 0.00002 0.00000 0.05829 0.05794 0.95780 D163 -1.85942 0.00003 0.00000 0.03489 0.03456 -1.82487 D164 1.77280 0.00001 0.00000 0.04378 0.04346 1.81626 D165 0.44625 -0.00004 0.00000 0.04729 0.04699 0.49324 D166 -0.00002 0.00000 0.00000 0.02689 0.02690 0.02687 D167 0.43808 -0.00004 0.00000 0.08036 0.07972 0.51780 D168 0.95436 -0.00003 0.00000 0.03032 0.02981 0.98417 D169 1.34617 -0.00002 0.00000 0.03793 0.03728 1.38345 D170 -1.41311 -0.00001 0.00000 0.01453 0.01389 -1.39922 D171 2.21911 -0.00003 0.00000 0.02342 0.02279 2.24191 D172 0.00803 -0.00001 0.00000 0.10068 0.10093 0.10896 D173 -0.43824 0.00004 0.00000 0.08027 0.08084 -0.35740 D174 -0.00014 0.00000 0.00000 0.13374 0.13366 0.13352 D175 0.51614 0.00001 0.00000 0.08371 0.08375 0.59989 D176 0.90796 0.00002 0.00000 0.09132 0.09122 0.99918 D177 -1.85133 0.00002 0.00000 0.06792 0.06783 -1.78349 D178 1.78090 0.00001 0.00000 0.07680 0.07673 1.85763 D179 -0.50813 -0.00001 0.00000 0.05068 0.05089 -0.45724 D180 -0.95440 0.00003 0.00000 0.03027 0.03079 -0.92361 D181 -0.51630 -0.00001 0.00000 0.08374 0.08362 -0.43268 D182 -0.00002 0.00000 0.00000 0.03371 0.03371 0.03369 D183 0.39180 0.00001 0.00000 0.04132 0.04118 0.43297 D184 -2.36749 0.00001 0.00000 0.01792 0.01779 -2.34970 D185 1.26474 0.00000 0.00000 0.02680 0.02669 1.29143 D186 -0.89994 -0.00002 0.00000 0.05827 0.05869 -0.84126 D187 -1.34621 0.00002 0.00000 0.03786 0.03859 -1.30762 D188 -0.90811 -0.00002 0.00000 0.09133 0.09141 -0.81669 D189 -0.39183 -0.00001 0.00000 0.04130 0.04150 -0.35033 D190 -0.00001 0.00000 0.00000 0.04891 0.04897 0.04896 D191 -2.75930 0.00000 0.00000 0.02551 0.02558 -2.73371 D192 0.87293 -0.00001 0.00000 0.03440 0.03448 0.90741 D193 1.85936 -0.00003 0.00000 0.03574 0.03604 1.89540 D194 1.41309 0.00001 0.00000 0.01533 0.01595 1.42904 D195 1.85119 -0.00002 0.00000 0.06880 0.06877 1.91996 D196 2.36747 -0.00001 0.00000 0.01877 0.01886 2.38633 D197 2.75929 0.00000 0.00000 0.02638 0.02633 2.78562 D198 0.00000 0.00000 0.00000 0.00298 0.00294 0.00295 D199 -2.65096 -0.00001 0.00000 0.01187 0.01184 -2.63912 D200 -1.77287 -0.00001 0.00000 0.04447 0.04480 -1.72807 D201 -2.21914 0.00003 0.00000 0.02406 0.02470 -2.19443 D202 -1.78104 -0.00001 0.00000 0.07753 0.07753 -1.70351 D203 -1.26476 0.00000 0.00000 0.02749 0.02762 -1.23714 D204 -0.87294 0.00001 0.00000 0.03511 0.03509 -0.83785 D205 2.65096 0.00001 0.00000 0.01171 0.01170 2.66266 D206 0.00000 0.00000 0.00000 0.02059 0.02060 0.02060 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.129489 0.001800 NO RMS Displacement 0.026487 0.001200 NO Predicted change in Energy=-8.220637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253549 1.351436 0.307300 2 6 0 -1.299781 -1.362538 0.286274 3 6 0 -0.830174 -0.720578 1.429814 4 6 0 -0.799984 0.676754 1.439735 5 1 0 -1.080110 2.435718 0.205169 6 1 0 -1.176161 -2.452502 0.177946 7 1 0 -0.347438 -1.293780 2.235846 8 1 0 -0.283319 1.215024 2.248695 9 6 0 -2.375662 0.781479 -0.491912 10 1 0 -2.355964 1.199177 -1.534904 11 1 0 -3.337501 1.136772 -0.026172 12 6 0 -2.376369 -0.740519 -0.535683 13 1 0 -3.362050 -1.121430 -0.147090 14 1 0 -2.298535 -1.089885 -1.599937 15 8 0 2.177706 0.046617 0.218393 16 6 0 1.469415 1.158719 -0.280660 17 6 0 1.512643 -1.118744 -0.209987 18 6 0 0.289279 0.674600 -1.048792 19 8 0 1.928510 2.257236 -0.011940 20 6 0 0.316258 -0.732033 -1.008062 21 8 0 2.017108 -2.179036 0.122811 22 1 0 -0.152143 1.286627 -1.839229 23 1 0 -0.083511 -1.409582 -1.768099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714449 0.000000 3 C 2.394270 1.392957 0.000000 4 C 1.394032 2.395618 1.397694 0.000000 5 H 1.102805 3.805467 3.394765 2.167159 0.000000 6 H 3.806923 1.102288 2.164819 3.394977 4.889239 7 H 3.396689 2.170833 1.100583 2.172923 4.309247 8 H 2.174619 3.395308 2.171675 1.100496 2.510172 9 C 1.490882 2.521884 2.887514 2.494993 2.213795 10 H 2.152258 3.315809 3.847473 3.397422 2.486904 11 H 2.121353 3.239826 3.443302 2.966394 2.614688 12 C 2.519448 1.490490 2.500858 2.897573 3.509648 13 H 3.281359 2.121059 3.009602 3.509368 4.240830 14 H 3.269495 2.151660 3.387014 3.821816 4.144014 15 O 3.672052 3.752764 3.332187 3.279541 4.039968 16 C 2.792377 3.787691 3.427184 2.888291 2.892548 17 C 3.744488 2.866258 2.887261 3.360601 4.419154 18 C 2.162732 2.908168 3.056662 2.716480 2.559137 19 O 3.323836 4.859378 4.307711 3.471306 3.021719 20 C 2.921525 2.164353 2.694007 3.036838 3.668299 21 O 4.816166 3.419816 3.455773 4.222065 5.558371 22 H 2.413479 3.585095 3.895541 3.397536 2.522121 23 H 3.646846 2.387881 3.355426 3.893114 4.435463 6 7 8 9 10 6 H 0.000000 7 H 2.502873 0.000000 8 H 4.305336 2.509656 0.000000 9 C 3.513707 3.982594 3.475167 0.000000 10 H 4.202445 4.946470 4.314130 1.123696 0.000000 11 H 4.194751 4.468197 3.809090 1.126179 1.800994 12 C 2.209219 3.479085 3.994717 1.522627 2.182035 13 H 2.579828 3.846554 4.547239 2.170927 2.885040 14 H 2.505457 4.308316 4.917893 2.176160 2.290706 15 O 4.182781 3.499019 3.397638 4.666660 4.995658 16 C 4.500035 3.955820 3.077805 3.869310 4.025952 17 C 3.026395 3.077765 3.836283 4.336962 4.700455 18 C 3.664855 3.881852 3.390183 2.724600 2.740218 19 O 5.644171 4.779351 3.329994 4.575383 4.668578 20 C 2.567867 3.358421 3.841482 3.131064 3.338847 21 O 3.205431 3.292366 4.618548 5.332819 5.769237 22 H 4.370204 4.827305 4.090654 2.648485 2.226451 23 H 2.463465 4.014306 4.802407 3.418092 3.467570 11 12 13 14 15 11 H 0.000000 12 C 2.169699 0.000000 13 H 2.261570 1.125907 0.000000 14 H 2.917908 1.122833 1.800785 0.000000 15 O 5.627233 4.682714 5.673342 4.963334 0.000000 16 C 4.813698 4.296766 5.344154 4.581939 1.409787 17 C 5.352105 3.920911 4.875099 4.056830 1.408505 18 C 3.796430 3.061293 4.167852 3.180243 2.359295 19 O 5.383912 5.271890 6.278828 5.620753 2.236513 20 C 4.219773 2.733761 3.797743 2.704721 2.361244 21 O 6.299889 4.669644 5.488781 4.772722 2.233485 22 H 3.668260 3.279593 4.354948 3.211240 3.346584 23 H 4.484046 2.687693 3.668722 2.244284 3.343616 16 17 18 19 20 16 C 0.000000 17 C 2.278970 0.000000 18 C 1.489000 2.327293 0.000000 19 O 1.220539 3.407259 2.503373 0.000000 20 C 2.331057 1.489230 1.407480 3.539398 0.000000 21 O 3.406371 1.220433 3.535715 4.439202 2.503114 22 H 2.252765 3.348395 1.092805 2.934312 2.232762 23 H 3.349661 2.249446 2.236110 4.536284 1.093867 21 22 23 21 O 0.000000 22 H 4.534982 0.000000 23 H 2.929198 2.698019 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273140 1.340408 0.346284 2 6 0 -1.331790 -1.371649 0.248600 3 6 0 -0.859191 -0.764406 1.409735 4 6 0 -0.822608 0.631935 1.459124 5 1 0 -1.094748 2.426339 0.274796 6 1 0 -1.213164 -2.458671 0.109499 7 1 0 -0.379040 -1.362352 2.199164 8 1 0 -0.303443 1.144768 2.282874 9 6 0 -2.397891 0.798394 -0.468507 10 1 0 -2.376337 1.245298 -1.499285 11 1 0 -3.358070 1.144781 0.007259 12 6 0 -2.405564 -0.721740 -0.555259 13 1 0 -3.392957 -1.108967 -0.177404 14 1 0 -2.329385 -1.041252 -1.628974 15 8 0 2.152104 0.022948 0.219925 16 6 0 1.448883 1.151933 -0.247380 17 6 0 1.481694 -1.126792 -0.241086 18 6 0 0.266503 0.695108 -1.028668 19 8 0 1.913013 2.240309 0.052184 20 6 0 0.287049 -0.712222 -1.027699 21 8 0 1.981320 -2.198358 0.061533 22 1 0 -0.172156 1.331234 -1.801419 23 1 0 -0.115856 -1.366193 -1.806503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578808 0.8592609 0.6516568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7105144540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513786130388E-01 A.U. after 18 cycles Convg = 0.6252D-08 -V/T = 0.9989 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 -0.000438579 -0.000213122 0.000945559 2 6 0.000135648 0.000127898 0.000878490 3 6 -0.000385332 -0.000015805 -0.000283793 4 6 -0.000486689 0.000172904 -0.001227446 5 1 -0.000099692 -0.000329584 0.000032164 6 1 0.000188819 -0.000056335 -0.000087649 7 1 0.000128702 0.000123697 0.000079468 8 1 -0.000093605 0.000137366 -0.000068608 9 6 0.000248443 0.000719286 -0.000217931 10 1 -0.000050148 -0.000730057 0.000659720 11 1 0.000070707 0.000057135 0.000070068 12 6 0.000258032 0.000080551 -0.000562090 13 1 -0.000037238 0.000162397 0.000100447 14 1 0.000061601 -0.000237865 0.000143082 15 8 -0.000147515 0.000816890 -0.000291954 16 6 0.000050108 -0.000703198 -0.000109750 17 6 0.000095151 -0.000565564 0.000464224 18 6 0.000595439 0.000854451 0.000226689 19 8 0.000171271 -0.000111176 -0.000010406 20 6 -0.000478670 -0.000498161 -0.001335416 21 8 0.000068735 -0.000431341 0.000095755 22 1 -0.000050900 0.000189482 0.000276051 23 1 0.000195714 0.000450150 0.000223327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335416 RMS 0.000419930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000681974 RMS 0.000104057 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02140 0.00031 0.00110 0.00215 0.00254 Eigenvalues --- 0.00434 0.00445 0.00517 0.00572 0.00600 Eigenvalues --- 0.00662 0.00741 0.00822 0.00844 0.01022 Eigenvalues --- 0.01137 0.01291 0.01379 0.01442 0.01669 Eigenvalues --- 0.01783 0.01986 0.02036 0.02116 0.02139 Eigenvalues --- 0.02494 0.02664 0.03301 0.03311 0.03599 Eigenvalues --- 0.04251 0.04281 0.05037 0.05067 0.05303 Eigenvalues --- 0.05763 0.06351 0.06893 0.07439 0.12452 Eigenvalues --- 0.13716 0.15650 0.16653 0.22071 0.24923 Eigenvalues --- 0.26875 0.27284 0.28437 0.29646 0.29960 Eigenvalues --- 0.30524 0.34914 0.35188 0.37866 0.38545 Eigenvalues --- 0.39240 0.39575 0.41558 0.41698 0.46445 Eigenvalues --- 0.66219 1.31115 1.32003 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R10 1 0.30691 0.30475 0.19772 0.19720 0.15017 R4 R6 R12 R19 R16 1 0.14819 0.14197 0.13998 0.13242 0.13239 RFO step: Lambda0=4.439619843D-06 Lambda=-1.95596859D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01799955 RMS(Int)= 0.00050813 Iteration 2 RMS(Cart)= 0.00029685 RMS(Int)= 0.00026875 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 -0.00068 0.00000 -0.00229 -0.00185 2.63249 R2 2.08400 -0.00027 0.00000 -0.00107 -0.00094 2.08306 R3 2.81736 -0.00019 0.00000 -0.00125 -0.00091 2.81645 R4 5.27683 0.00017 0.00000 0.05563 0.05549 5.33232 R5 4.08697 0.00013 0.00000 -0.00077 -0.00100 4.08597 R6 4.56081 0.00000 0.00000 -0.02392 -0.02397 4.53685 R7 2.63231 -0.00038 0.00000 -0.00060 -0.00008 2.63222 R8 2.08302 0.00016 0.00000 -0.00002 0.00015 2.08318 R9 2.81662 0.00004 0.00000 -0.00010 0.00017 2.81679 R10 5.41644 -0.00003 0.00000 -0.04808 -0.04815 5.36830 R11 4.09003 0.00004 0.00000 -0.00410 -0.00437 4.08566 R12 4.51244 0.00004 0.00000 0.01733 0.01726 4.52970 R13 2.64126 -0.00002 0.00000 -0.00144 -0.00109 2.64017 R14 2.07980 0.00005 0.00000 0.00014 0.00014 2.07994 R15 5.45613 0.00017 0.00000 0.01058 0.01101 5.46714 R16 5.09094 -0.00002 0.00000 0.02022 0.01961 5.11055 R17 2.07964 -0.00003 0.00000 0.00022 0.00022 2.07986 R18 5.45808 0.00003 0.00000 0.01071 0.01115 5.46923 R19 5.13340 -0.00026 0.00000 -0.01281 -0.01333 5.12008 R20 5.46612 0.00011 0.00000 0.09108 0.09097 5.55709 R21 4.83607 -0.00011 0.00000 -0.00010 0.00009 4.83616 R22 5.71906 -0.00011 0.00000 -0.09248 -0.09258 5.62648 R23 4.85257 0.00002 0.00000 -0.01307 -0.01290 4.83967 R24 2.12348 -0.00055 0.00000 -0.00340 -0.00276 2.12072 R25 2.12817 -0.00001 0.00000 -0.00002 -0.00002 2.12815 R26 2.87735 0.00006 0.00000 0.00081 0.00097 2.87831 R27 5.14875 -0.00003 0.00000 0.00729 0.00688 5.15563 R28 5.00491 -0.00007 0.00000 0.02148 0.02142 5.02633 R29 5.17826 -0.00013 0.00000 -0.01209 -0.01221 5.16605 R30 2.12766 0.00001 0.00000 0.00022 0.00022 2.12787 R31 2.12185 0.00003 0.00000 -0.00198 -0.00110 2.12075 R32 5.16606 -0.00004 0.00000 -0.01315 -0.01358 5.15248 R33 5.07900 0.00003 0.00000 -0.03257 -0.03261 5.04639 R34 5.11118 -0.00011 0.00000 0.00637 0.00617 5.11735 R35 2.66411 -0.00025 0.00000 -0.00160 -0.00145 2.66266 R36 2.66169 0.00027 0.00000 0.00048 0.00064 2.66233 R37 2.81380 -0.00019 0.00000 0.00014 0.00021 2.81401 R38 2.30649 -0.00004 0.00000 0.00008 0.00008 2.30657 R39 2.81424 0.00016 0.00000 0.00034 0.00038 2.81461 R40 2.30628 0.00043 0.00000 0.00022 0.00022 2.30651 R41 2.65975 0.00030 0.00000 0.00299 0.00230 2.66205 R42 2.06510 -0.00008 0.00000 -0.00042 0.00000 2.06510 R43 2.06711 -0.00041 0.00000 -0.00239 -0.00193 2.06518 A1 2.09429 0.00001 0.00000 -0.00014 -0.00015 2.09414 A2 2.08901 0.00002 0.00000 0.00129 0.00142 2.09043 A3 2.16641 0.00000 0.00000 -0.00341 -0.00397 2.16244 A4 2.03152 -0.00001 0.00000 -0.00084 -0.00085 2.03067 A5 1.44271 -0.00005 0.00000 -0.01395 -0.01378 1.42893 A6 2.20767 -0.00008 0.00000 -0.00580 -0.00639 2.20128 A7 0.88391 -0.00007 0.00000 -0.00626 -0.00630 0.87760 A8 2.09276 0.00017 0.00000 0.00121 0.00131 2.09407 A9 2.09891 -0.00012 0.00000 -0.00433 -0.00420 2.09471 A10 2.14557 -0.00001 0.00000 0.01235 0.01170 2.15728 A11 2.02580 -0.00004 0.00000 0.00224 0.00212 2.02793 A12 1.40894 -0.00001 0.00000 0.00982 0.01000 1.41894 A13 2.18678 0.00001 0.00000 0.00643 0.00591 2.19269 A14 0.86707 -0.00005 0.00000 0.00567 0.00562 0.87269 A15 2.06446 0.00006 0.00000 -0.00056 -0.00071 2.06375 A16 2.10491 -0.00003 0.00000 0.00171 0.00176 2.10668 A17 2.10135 -0.00003 0.00000 -0.00138 -0.00131 2.10003 A18 1.69549 0.00010 0.00000 0.02017 0.01987 1.71536 A19 1.57228 0.00003 0.00000 0.00077 0.00048 1.57275 A20 1.55901 -0.00005 0.00000 0.00141 0.00175 1.56076 A21 2.06448 -0.00001 0.00000 0.00650 0.00652 2.07100 A22 2.06129 0.00011 0.00000 0.00176 0.00165 2.06294 A23 2.10968 -0.00007 0.00000 -0.00208 -0.00209 2.10759 A24 2.09942 -0.00004 0.00000 0.00053 0.00062 2.10004 A25 1.75134 -0.00006 0.00000 -0.01894 -0.01926 1.73209 A26 1.57216 0.00003 0.00000 0.00117 0.00089 1.57305 A27 1.55814 0.00000 0.00000 0.00127 0.00166 1.55980 A28 2.07777 -0.00004 0.00000 -0.00376 -0.00374 2.07403 A29 1.92012 0.00021 0.00000 0.00285 0.00260 1.92273 A30 1.87603 -0.00006 0.00000 -0.00150 -0.00133 1.87470 A31 1.98002 -0.00002 0.00000 0.00142 0.00128 1.98130 A32 1.85621 0.00008 0.00000 0.00262 0.00239 1.85860 A33 1.92292 -0.00022 0.00000 -0.00425 -0.00409 1.91883 A34 0.97907 0.00005 0.00000 -0.00235 -0.00177 0.97730 A35 1.90376 0.00002 0.00000 -0.00099 -0.00071 1.90305 A36 2.77144 -0.00001 0.00000 -0.00789 -0.00788 2.76357 A37 2.62043 -0.00002 0.00000 -0.02523 -0.02514 2.59529 A38 1.52615 -0.00001 0.00000 0.01357 0.01324 1.53939 A39 1.74814 0.00001 0.00000 0.02816 0.02765 1.77580 A40 1.98337 -0.00002 0.00000 -0.00076 -0.00092 1.98245 A41 1.87635 0.00002 0.00000 -0.00016 0.00005 1.87641 A42 1.92067 -0.00007 0.00000 0.00004 -0.00029 1.92038 A43 1.90568 -0.00010 0.00000 -0.00190 -0.00164 1.90404 A44 1.91584 0.00020 0.00000 0.00235 0.00264 1.91848 A45 1.57220 0.00006 0.00000 -0.01173 -0.01207 1.56014 A46 1.83550 0.00002 0.00000 -0.02496 -0.02550 1.80999 A47 1.85725 -0.00002 0.00000 0.00043 0.00013 1.85738 A48 2.74653 0.00004 0.00000 0.00867 0.00867 2.75520 A49 2.53376 0.00009 0.00000 0.02547 0.02564 2.55940 A50 0.96282 0.00001 0.00000 -0.00091 -0.00046 0.96236 A51 1.88366 0.00011 0.00000 0.00058 0.00048 1.88413 A52 2.05989 0.00002 0.00000 0.00647 0.00629 2.06618 A53 1.83208 0.00000 0.00000 0.01136 0.01142 1.84350 A54 0.76855 -0.00017 0.00000 -0.00818 -0.00815 0.76040 A55 1.62309 0.00012 0.00000 0.01771 0.01780 1.64089 A56 1.89082 -0.00003 0.00000 -0.00303 -0.00299 1.88783 A57 2.39151 -0.00005 0.00000 0.01012 0.00956 2.40107 A58 1.46783 0.00007 0.00000 0.02033 0.02037 1.48819 A59 1.90110 0.00014 0.00000 0.00174 0.00172 1.90282 A60 2.02981 -0.00012 0.00000 -0.00144 -0.00157 2.02824 A61 2.35226 -0.00001 0.00000 -0.00032 -0.00017 2.35209 A62 2.07262 -0.00015 0.00000 -0.00171 -0.00192 2.07070 A63 1.85926 0.00002 0.00000 -0.01002 -0.00996 1.84930 A64 0.74816 0.00000 0.00000 0.00703 0.00698 0.75514 A65 1.66725 -0.00008 0.00000 -0.01267 -0.01255 1.65470 A66 1.87585 0.00008 0.00000 0.00489 0.00485 1.88070 A67 2.41156 -0.00008 0.00000 -0.00255 -0.00310 2.40846 A68 1.52018 -0.00001 0.00000 -0.01896 -0.01888 1.50130 A69 1.90442 -0.00021 0.00000 -0.00114 -0.00129 1.90313 A70 2.02717 0.00018 0.00000 0.00127 0.00123 2.02841 A71 2.35153 0.00004 0.00000 -0.00012 0.00007 2.35160 A72 0.87978 -0.00006 0.00000 0.00201 0.00215 0.88193 A73 1.88420 -0.00002 0.00000 -0.00324 -0.00353 1.88066 A74 0.84466 -0.00015 0.00000 0.00065 0.00079 0.84545 A75 0.95272 -0.00013 0.00000 0.00026 0.00053 0.95325 A76 1.34414 -0.00020 0.00000 0.00189 0.00222 1.34635 A77 1.55276 0.00006 0.00000 0.01223 0.01214 1.56490 A78 2.09462 -0.00017 0.00000 -0.01191 -0.01211 2.08251 A79 0.86252 -0.00008 0.00000 -0.00143 -0.00132 0.86120 A80 0.97476 -0.00001 0.00000 0.00427 0.00432 0.97908 A81 2.32380 -0.00007 0.00000 -0.00196 -0.00269 2.32111 A82 1.32107 -0.00003 0.00000 -0.02429 -0.02420 1.29687 A83 2.28766 0.00004 0.00000 0.02363 0.02357 2.31123 A84 1.62286 0.00001 0.00000 -0.02101 -0.02111 1.60175 A85 2.48877 0.00012 0.00000 0.04322 0.04312 2.53189 A86 1.78745 -0.00012 0.00000 -0.03718 -0.03718 1.75026 A87 0.89507 0.00012 0.00000 0.01320 0.01382 0.90889 A88 1.87006 -0.00006 0.00000 -0.00239 -0.00235 1.86770 A89 2.10737 0.00001 0.00000 -0.00239 -0.00251 2.10486 A90 2.19986 0.00005 0.00000 0.00123 0.00131 2.20117 A91 0.88987 0.00000 0.00000 -0.00116 -0.00100 0.88887 A92 1.86934 -0.00010 0.00000 0.00529 0.00498 1.87432 A93 0.84674 0.00000 0.00000 -0.00082 -0.00063 0.84611 A94 0.95758 -0.00009 0.00000 -0.00204 -0.00177 0.95581 A95 1.35634 -0.00009 0.00000 -0.00356 -0.00319 1.35316 A96 1.58458 -0.00013 0.00000 -0.01222 -0.01222 1.57235 A97 2.06675 0.00001 0.00000 0.01199 0.01171 2.07846 A98 0.85750 0.00003 0.00000 0.00300 0.00309 0.86058 A99 0.98910 -0.00002 0.00000 -0.00222 -0.00222 0.98688 A100 2.30746 -0.00006 0.00000 0.00787 0.00712 2.31458 A101 1.25929 0.00004 0.00000 0.02303 0.02316 1.28245 A102 2.34321 -0.00006 0.00000 -0.01610 -0.01623 2.32698 A103 1.56002 -0.00005 0.00000 0.02178 0.02167 1.58169 A104 2.60521 -0.00011 0.00000 -0.03677 -0.03713 2.56808 A105 1.67837 0.00004 0.00000 0.03739 0.03740 1.71577 A106 0.94306 0.00003 0.00000 -0.01866 -0.01820 0.92486 A107 1.86547 0.00003 0.00000 0.00122 0.00147 1.86693 A108 2.10030 -0.00005 0.00000 0.00200 0.00175 2.10205 A109 2.20424 0.00006 0.00000 -0.00223 -0.00220 2.20204 D1 -2.95147 0.00002 0.00000 -0.00105 -0.00085 -2.95232 D2 0.01937 0.00006 0.00000 0.00038 0.00040 0.01977 D3 0.59269 -0.00001 0.00000 -0.00173 -0.00185 0.59084 D4 -2.71966 0.00003 0.00000 -0.00030 -0.00060 -2.72026 D5 -1.16601 -0.00004 0.00000 -0.02344 -0.02329 -1.18929 D6 1.80483 0.00000 0.00000 -0.02201 -0.02203 1.78279 D7 -2.76377 0.00016 0.00000 0.02268 0.02284 -2.74093 D8 1.50529 -0.00001 0.00000 0.01892 0.01939 1.52468 D9 -0.60090 0.00002 0.00000 0.02032 0.02041 -0.58049 D10 0.76633 0.00012 0.00000 0.02188 0.02175 0.78808 D11 -1.24780 -0.00004 0.00000 0.01813 0.01830 -1.22950 D12 2.92920 -0.00002 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0.02539 1.19487 D31 -0.84635 0.00016 0.00000 0.02512 0.02536 -0.82098 D32 -1.14012 -0.00016 0.00000 -0.00522 -0.00548 -1.14561 D33 3.03213 -0.00003 0.00000 -0.00222 -0.00288 3.02925 D34 1.01631 0.00003 0.00000 -0.00266 -0.00291 1.01340 D35 1.41020 -0.00009 0.00000 0.04880 0.04911 1.45932 D36 -2.54463 0.00005 0.00000 0.03871 0.03898 -2.50565 D37 2.11962 -0.00023 0.00000 0.00057 0.00071 2.12033 D38 -1.83521 -0.00009 0.00000 -0.00952 -0.00943 -1.84463 D39 0.00990 0.00005 0.00000 -0.00473 -0.00475 0.00514 D40 -2.96198 0.00001 0.00000 -0.00589 -0.00573 -2.96771 D41 -1.29934 -0.00004 0.00000 -0.01568 -0.01522 -1.31456 D42 -0.79307 -0.00004 0.00000 -0.00945 -0.00944 -0.80251 D43 2.98350 0.00005 0.00000 -0.00613 -0.00632 2.97718 D44 0.01163 0.00001 0.00000 -0.00728 -0.00729 0.00433 D45 1.67427 -0.00004 0.00000 -0.01707 -0.01679 1.65748 D46 2.18053 -0.00004 0.00000 -0.01084 -0.01100 2.16953 D47 1.35291 0.00006 0.00000 -0.01956 -0.01998 1.33292 D48 -1.61897 0.00001 0.00000 -0.02071 -0.02096 -1.63992 D49 0.04368 -0.00003 0.00000 -0.03051 -0.03045 0.01322 D50 0.54994 -0.00003 0.00000 -0.02427 -0.02467 0.52527 D51 0.83002 0.00005 0.00000 -0.01408 -0.01412 0.81590 D52 -2.14186 0.00001 0.00000 -0.01523 -0.01509 -2.15695 D53 -0.47921 -0.00004 0.00000 -0.02503 -0.02459 -0.50380 D54 0.02705 -0.00004 0.00000 -0.01879 -0.01880 0.00825 D55 -2.52328 -0.00003 0.00000 0.00292 0.00321 -2.52007 D56 0.53126 -0.00010 0.00000 0.03811 0.03829 0.56955 D57 2.61950 0.00008 0.00000 0.03562 0.03578 2.65528 D58 1.65564 0.00000 0.00000 0.00290 0.00293 1.65858 D59 -1.57301 -0.00007 0.00000 0.03809 0.03801 -1.53499 D60 0.51523 0.00011 0.00000 0.03561 0.03550 0.55073 D61 -2.70890 -0.00003 0.00000 -0.00440 -0.00436 -2.71325 D62 -1.60015 0.00007 0.00000 0.00131 0.00126 -1.59890 D63 -1.73013 0.00002 0.00000 -0.00445 -0.00469 -1.73482 D64 -0.05224 0.00009 0.00000 0.03650 0.03637 -0.01587 D65 -2.37152 0.00010 0.00000 0.04223 0.04228 -2.32924 D66 1.39037 -0.00001 0.00000 -0.00572 -0.00560 1.38477 D67 2.49912 0.00008 0.00000 -0.00001 0.00001 2.49913 D68 2.36914 0.00004 0.00000 -0.00578 -0.00593 2.36321 D69 -2.23615 0.00010 0.00000 0.03518 0.03512 -2.20103 D70 1.72775 0.00012 0.00000 0.04090 0.04104 1.76879 D71 2.51182 0.00016 0.00000 0.00503 0.00486 2.51667 D72 -0.64563 0.00005 0.00000 0.04152 0.04132 -0.60432 D73 -2.72251 0.00014 0.00000 0.03659 0.03645 -2.68606 D74 -1.66491 0.00011 0.00000 0.00406 0.00410 -1.66081 D75 1.46083 0.00001 0.00000 0.04054 0.04056 1.50139 D76 -0.61605 0.00010 0.00000 0.03562 0.03569 -0.58036 D77 2.71528 0.00009 0.00000 -0.00110 -0.00108 2.71420 D78 1.59575 0.00006 0.00000 0.00129 0.00137 1.59712 D79 1.74572 -0.00004 0.00000 -0.00545 -0.00526 1.74047 D80 -0.05181 0.00008 0.00000 0.03587 0.03597 -0.01584 D81 2.25211 0.00011 0.00000 0.04082 0.04075 2.29287 D82 -1.38124 0.00004 0.00000 -0.00114 -0.00121 -1.38244 D83 -2.50077 0.00001 0.00000 0.00124 0.00124 -2.49952 D84 -2.35079 -0.00008 0.00000 -0.00550 -0.00538 -2.35618 D85 2.13486 0.00004 0.00000 0.03583 0.03584 2.17070 D86 -1.84440 0.00007 0.00000 0.04078 0.04062 -1.80378 D87 0.89941 0.00007 0.00000 0.01689 0.01666 0.91607 D88 -0.95099 -0.00004 0.00000 0.01857 0.01875 -0.93224 D89 0.05311 0.00001 0.00000 -0.02944 -0.02946 0.02365 D90 2.14751 -0.00006 0.00000 -0.03149 -0.03114 2.11637 D91 -2.10596 -0.00003 0.00000 -0.03073 -0.03044 -2.13639 D92 -0.78274 -0.00007 0.00000 -0.02570 -0.02557 -0.80831 D93 -1.09549 0.00000 0.00000 -0.03783 -0.03746 -1.13295 D94 2.21445 0.00010 0.00000 -0.02792 -0.02825 2.18621 D95 -1.97433 0.00003 0.00000 -0.02998 -0.02993 -2.00426 D96 0.05539 0.00006 0.00000 -0.02922 -0.02922 0.02616 D97 1.37861 0.00002 0.00000 -0.02418 -0.02436 1.35425 D98 1.06586 0.00009 0.00000 -0.03631 -0.03625 1.02961 D99 -2.03736 0.00008 0.00000 -0.02775 -0.02810 -2.06546 D100 0.05704 0.00001 0.00000 -0.02981 -0.02979 0.02726 D101 2.08676 0.00004 0.00000 -0.02905 -0.02908 2.05769 D102 -2.87320 0.00000 0.00000 -0.02402 -0.02421 -2.89741 D103 3.09723 0.00007 0.00000 -0.03614 -0.03610 3.06113 D104 0.86697 0.00007 0.00000 -0.02439 -0.02456 0.84241 D105 2.96137 0.00000 0.00000 -0.02644 -0.02625 2.93512 D106 -1.29209 0.00003 0.00000 -0.02568 -0.02554 -1.31763 D107 0.03112 -0.00001 0.00000 -0.02065 -0.02067 0.01045 D108 -0.28163 0.00006 0.00000 -0.03278 -0.03256 -0.31419 D109 1.21156 0.00004 0.00000 -0.03456 -0.03493 1.17663 D110 -2.97722 -0.00002 0.00000 -0.03662 -0.03662 -3.01384 D111 -0.94750 0.00000 0.00000 -0.03586 -0.03591 -0.98341 D112 0.37572 -0.00003 0.00000 -0.03083 -0.03104 0.34467 D113 0.06297 0.00004 0.00000 -0.04295 -0.04293 0.02003 D114 0.90829 -0.00005 0.00000 0.03677 0.03648 0.94477 D115 -0.18032 0.00005 0.00000 0.03553 0.03525 -0.14508 D116 0.39678 0.00007 0.00000 0.07976 0.07999 0.47677 D117 2.41985 0.00001 0.00000 0.06688 0.06649 2.48634 D118 -1.57212 -0.00004 0.00000 0.01040 0.01032 -1.56180 D119 -2.66074 0.00006 0.00000 0.00916 0.00909 -2.65165 D120 -2.08363 0.00008 0.00000 0.05339 0.05383 -2.02980 D121 -0.06056 0.00002 0.00000 0.04051 0.04032 -0.02024 D122 -0.92704 -0.00005 0.00000 -0.02963 -0.02964 -0.95669 D123 1.53501 -0.00009 0.00000 0.00972 0.00976 1.54478 D124 2.62529 -0.00004 0.00000 0.00882 0.00891 2.63420 D125 1.91665 -0.00002 0.00000 0.05818 0.05795 1.97461 D126 -0.06022 0.00002 0.00000 0.03995 0.03999 -0.02023 D127 -1.06584 -0.00005 0.00000 0.03882 0.03909 -1.02675 D128 0.02444 0.00000 0.00000 0.03793 0.03824 0.06268 D129 -0.68420 0.00002 0.00000 0.08728 0.08728 -0.59691 D130 -2.66107 0.00007 0.00000 0.06906 0.06931 -2.59176 D131 1.01030 0.00000 0.00000 -0.03074 -0.03069 0.97961 D132 0.95680 0.00005 0.00000 -0.01982 -0.02014 0.93666 D133 1.20034 -0.00006 0.00000 -0.00363 -0.00407 1.19628 D134 1.21651 0.00005 0.00000 -0.04079 -0.04129 1.17523 D135 0.01226 0.00001 0.00000 -0.00125 -0.00136 0.01090 D136 -3.12521 -0.00005 0.00000 0.00235 0.00202 -3.12318 D137 -0.90896 0.00011 0.00000 -0.01334 -0.01302 -0.92199 D138 -1.19786 0.00014 0.00000 0.00162 0.00204 -1.19582 D139 -1.10906 0.00021 0.00000 -0.03386 -0.03353 -1.14258 D140 -0.01044 0.00006 0.00000 0.00163 0.00171 -0.00873 D141 3.12078 0.00005 0.00000 0.00282 0.00323 3.12401 D142 1.90945 -0.00010 0.00000 -0.01783 -0.01824 1.89120 D143 2.44618 -0.00028 0.00000 -0.01407 -0.01481 2.43136 D144 -0.00947 -0.00007 0.00000 0.00041 0.00050 -0.00897 D145 -2.69991 -0.00008 0.00000 0.00704 0.00703 -2.69288 D146 -1.23736 -0.00002 0.00000 -0.02239 -0.02252 -1.25988 D147 -0.70062 -0.00021 0.00000 -0.01862 -0.01909 -0.71972 D148 3.12691 0.00000 0.00000 -0.00415 -0.00378 3.12313 D149 0.43648 0.00000 0.00000 0.00248 0.00275 0.43922 D150 -1.85009 -0.00001 0.00000 -0.02617 -0.02590 -1.87598 D151 -2.38470 -0.00003 0.00000 -0.03360 -0.03215 -2.41685 D152 0.00450 -0.00010 0.00000 -0.00138 -0.00140 0.00310 D153 2.68230 -0.00002 0.00000 -0.00020 -0.00015 2.68215 D154 1.30461 0.00000 0.00000 -0.02768 -0.02782 1.27679 D155 0.77001 -0.00002 0.00000 -0.03511 -0.03408 0.73593 D156 -3.12398 -0.00009 0.00000 -0.00289 -0.00332 -3.12731 D157 -0.44619 0.00000 0.00000 -0.00171 -0.00207 -0.44826 D158 0.06759 -0.00008 0.00000 -0.04800 -0.04797 0.01962 D159 -0.39878 0.00005 0.00000 -0.03301 -0.03284 -0.43162 D160 0.09215 -0.00010 0.00000 -0.07109 -0.07126 0.02088 D161 0.55852 -0.00004 0.00000 -0.03425 -0.03434 0.52417 D162 0.95780 -0.00006 0.00000 -0.03827 -0.03837 0.91943 D163 -1.82487 0.00004 0.00000 -0.02646 -0.02662 -1.85149 D164 1.81626 -0.00002 0.00000 -0.02928 -0.02942 1.78683 D165 0.49324 -0.00018 0.00000 -0.03370 -0.03382 0.45942 D166 0.02687 -0.00004 0.00000 -0.01872 -0.01869 0.00818 D167 0.51780 -0.00019 0.00000 -0.05679 -0.05712 0.46068 D168 0.98417 -0.00014 0.00000 -0.01995 -0.02019 0.96397 D169 1.38345 -0.00015 0.00000 -0.02397 -0.02423 1.35923 D170 -1.39922 -0.00005 0.00000 -0.01217 -0.01247 -1.41169 D171 2.24191 -0.00011 0.00000 -0.01498 -0.01527 2.22663 D172 0.10896 -0.00010 0.00000 -0.07123 -0.07114 0.03782 D173 -0.35740 0.00004 0.00000 -0.05625 -0.05601 -0.41341 D174 0.13352 -0.00011 0.00000 -0.09432 -0.09444 0.03909 D175 0.59989 -0.00006 0.00000 -0.05748 -0.05751 0.54238 D176 0.99918 -0.00007 0.00000 -0.06150 -0.06154 0.93763 D177 -1.78349 0.00003 0.00000 -0.04969 -0.04979 -1.83329 D178 1.85763 -0.00003 0.00000 -0.05251 -0.05259 1.80504 D179 -0.45724 -0.00005 0.00000 -0.03615 -0.03601 -0.49325 D180 -0.92361 0.00008 0.00000 -0.02117 -0.02088 -0.94449 D181 -0.43268 -0.00006 0.00000 -0.05924 -0.05931 -0.49199 D182 0.03369 -0.00001 0.00000 -0.02240 -0.02239 0.01130 D183 0.43297 -0.00003 0.00000 -0.02642 -0.02642 0.40656 D184 -2.34970 0.00007 0.00000 -0.01462 -0.01467 -2.36436 D185 1.29143 0.00002 0.00000 -0.01743 -0.01746 1.27396 D186 -0.84126 0.00001 0.00000 -0.04113 -0.04085 -0.88210 D187 -1.30762 0.00014 0.00000 -0.02615 -0.02572 -1.33334 D188 -0.81669 0.00000 0.00000 -0.06422 -0.06415 -0.88084 D189 -0.35033 0.00005 0.00000 -0.02738 -0.02722 -0.37755 D190 0.04896 0.00004 0.00000 -0.03140 -0.03125 0.01771 D191 -2.73371 0.00013 0.00000 -0.01959 -0.01950 -2.75321 D192 0.90741 0.00008 0.00000 -0.02241 -0.02230 0.88511 D193 1.89540 -0.00002 0.00000 -0.02097 -0.02082 1.87458 D194 1.42904 0.00011 0.00000 -0.00599 -0.00569 1.42335 D195 1.91996 -0.00004 0.00000 -0.04406 -0.04412 1.87585 D196 2.38633 0.00002 0.00000 -0.00722 -0.00720 2.37914 D197 2.78562 0.00000 0.00000 -0.01124 -0.01123 2.77439 D198 0.00295 0.00010 0.00000 0.00056 0.00052 0.00347 D199 -2.63912 0.00004 0.00000 -0.00225 -0.00227 -2.64139 D200 -1.72807 -0.00003 0.00000 -0.02934 -0.02917 -1.75724 D201 -2.19443 0.00010 0.00000 -0.01436 -0.01404 -2.20847 D202 -1.70351 -0.00005 0.00000 -0.05243 -0.05247 -1.75597 D203 -1.23714 0.00001 0.00000 -0.01559 -0.01554 -1.25268 D204 -0.83785 -0.00001 0.00000 -0.01961 -0.01957 -0.85743 D205 2.66266 0.00009 0.00000 -0.00781 -0.00782 2.65484 D206 0.02060 0.00004 0.00000 -0.01062 -0.01062 0.00998 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.088459 0.001800 NO RMS Displacement 0.017992 0.001200 NO Predicted change in Energy=-1.183523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269971 1.356295 0.300232 2 6 0 -1.283057 -1.358195 0.294277 3 6 0 -0.823715 -0.704030 1.435013 4 6 0 -0.813841 0.693052 1.437180 5 1 0 -1.111724 2.442114 0.195152 6 1 0 -1.140323 -2.446108 0.188026 7 1 0 -0.331744 -1.264472 2.244531 8 1 0 -0.310530 1.243930 2.246227 9 6 0 -2.377464 0.768202 -0.505311 10 1 0 -2.344224 1.163286 -1.555179 11 1 0 -3.346745 1.128018 -0.058902 12 6 0 -2.373804 -0.754828 -0.523067 13 1 0 -3.352545 -1.130333 -0.111988 14 1 0 -2.311144 -1.124748 -1.580745 15 8 0 2.181867 0.012785 0.214112 16 6 0 1.487749 1.144216 -0.258544 17 6 0 1.498978 -1.134655 -0.235201 18 6 0 0.298153 0.695123 -1.033543 19 8 0 1.966044 2.229496 0.029940 20 6 0 0.306437 -0.713502 -1.021887 21 8 0 1.987178 -2.209159 0.076000 22 1 0 -0.130381 1.330336 -1.812699 23 1 0 -0.106524 -1.367293 -1.794110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714528 0.000000 3 C 2.394120 1.392913 0.000000 4 C 1.393053 2.394577 1.397118 0.000000 5 H 1.102310 3.805460 3.393881 2.165776 0.000000 6 H 3.806267 1.102369 2.165653 3.394303 4.888311 7 H 3.395436 2.171927 1.100659 2.171666 4.306635 8 H 2.172567 3.395139 2.171629 1.100612 2.506883 9 C 1.490401 2.521633 2.889025 2.494762 2.212404 10 H 2.152631 3.302185 3.839279 3.393730 2.493615 11 H 2.119924 3.250354 3.457436 2.973728 2.605132 12 C 2.520537 1.490582 2.497886 2.893511 3.511285 13 H 3.269612 2.121262 2.994984 3.488506 4.228238 14 H 3.282939 2.151085 3.388841 3.828078 4.161121 15 O 3.705081 3.727159 3.322341 3.306497 4.092645 16 C 2.821742 3.774259 3.409840 2.894191 2.940687 17 C 3.762791 2.840780 2.893087 3.389173 4.449072 18 C 2.162203 2.911949 3.051227 2.709429 2.559184 19 O 3.362638 4.847480 4.285156 3.474010 3.089524 20 C 2.918411 2.162038 2.704384 3.046379 3.667462 21 O 4.834435 3.386181 3.466042 4.256916 5.590325 22 H 2.400796 3.605025 3.894482 3.381561 2.496107 23 H 3.627370 2.397013 3.373650 3.896992 4.413522 6 7 8 9 10 6 H 0.000000 7 H 2.505848 0.000000 8 H 4.305941 2.508493 0.000000 9 C 3.513264 3.984767 3.474118 0.000000 10 H 4.185195 4.937801 4.311971 1.122238 0.000000 11 H 4.207570 4.485537 3.813877 1.126168 1.801426 12 C 2.210782 3.476974 3.990128 1.523138 2.178368 13 H 2.591370 3.833590 4.522407 2.170236 2.891401 14 H 2.499073 4.309325 4.925323 2.178122 2.288416 15 O 4.133254 3.474511 3.443437 4.677150 4.993951 16 C 4.471757 3.921443 3.085065 3.891292 4.045447 17 C 2.977405 3.085039 3.884517 4.326734 4.668305 18 C 3.664530 3.870730 3.380618 2.728241 2.733758 19 O 5.615673 4.732025 3.326569 4.613886 4.714638 20 C 2.561041 3.373475 3.859114 3.108958 3.291311 21 O 3.138464 3.312455 4.681151 5.315327 5.726706 22 H 4.391402 4.820237 4.063840 2.659820 2.235022 23 H 2.482226 4.046222 4.815021 3.373205 3.386475 11 12 13 14 15 11 H 0.000000 12 C 2.169602 0.000000 13 H 2.258983 1.126022 0.000000 14 H 2.909198 1.122252 1.800498 0.000000 15 O 5.646578 4.678334 5.660635 4.970176 0.000000 16 C 4.838641 4.311372 5.350093 4.618225 1.409021 17 C 5.350869 3.901996 4.853089 4.040744 1.408843 18 C 3.797710 3.082579 4.184394 3.227970 2.360214 19 O 5.426498 5.295875 6.292535 5.669180 2.234795 20 C 4.202889 2.726577 3.793391 2.707983 2.360599 21 O 6.293305 4.635960 5.450857 4.732475 2.234729 22 H 3.669024 3.323252 4.396550 3.291955 3.345205 23 H 4.442584 2.670434 3.663650 2.228161 3.342799 16 17 18 19 20 16 C 0.000000 17 C 2.279018 0.000000 18 C 1.489109 2.329682 0.000000 19 O 1.220583 3.406753 2.503429 0.000000 20 C 2.330087 1.489429 1.408697 3.538626 0.000000 21 O 3.406827 1.220551 3.538184 4.438944 2.503445 22 H 2.251306 3.349550 1.092804 2.932372 2.234606 23 H 3.347738 2.249879 2.235125 4.534269 1.092844 21 22 23 21 O 0.000000 22 H 4.536437 0.000000 23 H 2.930808 2.697799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295852 1.352578 0.311903 2 6 0 -1.311142 -1.361736 0.281470 3 6 0 -0.853083 -0.718255 1.428780 4 6 0 -0.842073 0.678741 1.443549 5 1 0 -1.136552 2.439168 0.216861 6 1 0 -1.169127 -2.448766 0.165648 7 1 0 -0.362859 -1.286375 2.233994 8 1 0 -0.339602 1.221891 2.258324 9 6 0 -2.402540 0.772685 -0.500661 10 1 0 -2.367305 1.177183 -1.546872 11 1 0 -3.372236 1.129269 -0.052565 12 6 0 -2.400094 -0.750125 -0.532133 13 1 0 -3.379794 -1.128507 -0.126005 14 1 0 -2.336051 -1.110555 -1.592999 15 8 0 2.155023 0.007034 0.219152 16 6 0 1.462581 1.143253 -0.244390 17 6 0 1.471914 -1.135744 -0.241563 18 6 0 0.273854 0.702147 -1.025289 19 8 0 1.941301 2.225493 0.054617 20 6 0 0.280971 -0.706532 -1.026312 21 8 0 1.958741 -2.213413 0.060718 22 1 0 -0.152920 1.344708 -1.799368 23 1 0 -0.131293 -1.352997 -1.805047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578048 0.8579118 0.6508853 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6138165944 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514926893470E-01 A.U. after 14 cycles Convg = 0.8081D-08 -V/T = 0.9989 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 -0.000020025 0.000040230 -0.000133068 2 6 0.000021628 -0.000042905 -0.000171622 3 6 0.000142080 -0.000049927 0.000166954 4 6 0.000085853 0.000003655 0.000111344 5 1 -0.000063773 0.000029448 -0.000013378 6 1 0.000023525 -0.000011677 0.000041822 7 1 0.000009813 0.000003340 0.000008888 8 1 -0.000017436 0.000017717 0.000012873 9 6 -0.000088712 -0.000217484 0.000041313 10 1 0.000037683 0.000036426 -0.000016838 11 1 -0.000015731 0.000082733 -0.000074634 12 6 -0.000019667 0.000067012 0.000062471 13 1 -0.000001658 0.000041111 0.000063795 14 1 -0.000039258 -0.000081351 -0.000166112 15 8 -0.000063363 0.000004521 -0.000061054 16 6 -0.000028310 0.000004782 -0.000006852 17 6 -0.000022876 -0.000130585 -0.000035152 18 6 0.000155167 -0.000099733 0.000179765 19 8 -0.000010203 0.000031090 0.000002092 20 6 -0.000096837 0.000276075 0.000083755 21 8 0.000007834 -0.000015994 0.000027956 22 1 0.000061836 0.000049671 -0.000050478 23 1 -0.000057568 -0.000038157 -0.000073842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276075 RMS 0.000081724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104501 RMS 0.000018021 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02175 0.00029 0.00114 0.00225 0.00255 Eigenvalues --- 0.00433 0.00437 0.00525 0.00572 0.00601 Eigenvalues --- 0.00662 0.00741 0.00823 0.00844 0.01022 Eigenvalues --- 0.01138 0.01291 0.01383 0.01443 0.01669 Eigenvalues --- 0.01784 0.01987 0.02037 0.02117 0.02139 Eigenvalues --- 0.02495 0.02666 0.03302 0.03312 0.03603 Eigenvalues --- 0.04272 0.04288 0.05040 0.05076 0.05313 Eigenvalues --- 0.05765 0.06361 0.06897 0.07445 0.12467 Eigenvalues --- 0.13722 0.15653 0.16659 0.22087 0.24931 Eigenvalues --- 0.26885 0.27308 0.28465 0.29667 0.29979 Eigenvalues --- 0.30544 0.34926 0.35207 0.37877 0.38555 Eigenvalues --- 0.39247 0.39576 0.41568 0.41702 0.46465 Eigenvalues --- 0.66259 1.31115 1.32001 Eigenvectors required to have negative eigenvalues: R5 R11 R23 R21 R10 1 0.30618 0.30556 0.19746 0.19728 0.14833 R4 R6 R12 R19 R16 1 0.14658 0.14187 0.14091 0.13256 0.13214 RFO step: Lambda0=6.831629636D-08 Lambda=-2.57892389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00891326 RMS(Int)= 0.00013519 Iteration 2 RMS(Cart)= 0.00008190 RMS(Int)= 0.00006545 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00010 0.00000 0.00010 0.00017 2.63266 R2 2.08306 0.00001 0.00000 0.00015 0.00019 2.08325 R3 2.81645 0.00002 0.00000 0.00048 0.00051 2.81696 R4 5.33232 -0.00002 0.00000 0.01675 0.01675 5.34907 R5 4.08597 0.00000 0.00000 0.00131 0.00128 4.08725 R6 4.53685 0.00001 0.00000 0.00012 0.00012 4.53697 R7 2.63222 0.00010 0.00000 0.00042 0.00048 2.63271 R8 2.08318 0.00001 0.00000 0.00002 0.00004 2.08321 R9 2.81679 0.00003 0.00000 0.00010 0.00014 2.81693 R10 5.36830 -0.00002 0.00000 -0.01849 -0.01850 5.34980 R11 4.08566 -0.00001 0.00000 0.00032 0.00030 4.08596 R12 4.52970 0.00001 0.00000 0.00216 0.00217 4.53187 R13 2.64017 0.00004 0.00000 0.00046 0.00052 2.64069 R14 2.07994 0.00001 0.00000 -0.00005 -0.00005 2.07989 R15 5.46714 -0.00003 0.00000 -0.00501 -0.00491 5.46223 R16 5.11055 0.00003 0.00000 0.00144 0.00138 5.11192 R17 2.07986 0.00001 0.00000 0.00004 0.00004 2.07989 R18 5.46923 -0.00003 0.00000 -0.00445 -0.00436 5.46487 R19 5.12008 0.00003 0.00000 -0.00484 -0.00491 5.11517 R20 5.55709 0.00000 0.00000 0.03453 0.03453 5.59162 R21 4.83616 0.00002 0.00000 0.00401 0.00402 4.84018 R22 5.62648 -0.00002 0.00000 -0.03274 -0.03275 5.59373 R23 4.83967 0.00002 0.00000 0.00040 0.00043 4.84010 R24 2.12072 0.00001 0.00000 0.00030 0.00049 2.12121 R25 2.12815 0.00001 0.00000 -0.00009 -0.00009 2.12806 R26 2.87831 -0.00005 0.00000 -0.00049 -0.00043 2.87788 R27 5.15563 0.00002 0.00000 -0.00061 -0.00069 5.15494 R28 5.02633 0.00003 0.00000 0.01290 0.01288 5.03921 R29 5.16605 0.00001 0.00000 -0.02652 -0.02661 5.13945 R30 2.12787 0.00001 0.00000 0.00023 0.00023 2.12810 R31 2.12075 0.00010 0.00000 0.00083 0.00103 2.12178 R32 5.15248 0.00001 0.00000 0.00328 0.00319 5.15567 R33 5.04639 0.00000 0.00000 -0.00899 -0.00904 5.03735 R34 5.11735 0.00004 0.00000 0.02926 0.02919 5.14653 R35 2.66266 0.00000 0.00000 -0.00013 -0.00008 2.66258 R36 2.66233 0.00000 0.00000 0.00037 0.00042 2.66274 R37 2.81401 -0.00004 0.00000 -0.00002 -0.00006 2.81395 R38 2.30657 0.00002 0.00000 0.00000 0.00000 2.30657 R39 2.81461 0.00001 0.00000 -0.00025 -0.00026 2.81435 R40 2.30651 0.00002 0.00000 0.00002 0.00002 2.30653 R41 2.66205 -0.00004 0.00000 -0.00063 -0.00080 2.66125 R42 2.06510 0.00003 0.00000 0.00027 0.00034 2.06544 R43 2.06518 0.00008 0.00000 0.00043 0.00050 2.06568 A1 2.09414 -0.00002 0.00000 -0.00001 0.00001 2.09415 A2 2.09043 0.00002 0.00000 0.00302 0.00303 2.09346 A3 2.16244 -0.00001 0.00000 -0.00352 -0.00361 2.15882 A4 2.03067 0.00000 0.00000 -0.00210 -0.00211 2.02856 A5 1.42893 0.00000 0.00000 -0.00459 -0.00457 1.42437 A6 2.20128 0.00000 0.00000 -0.00417 -0.00427 2.19701 A7 0.87760 0.00000 0.00000 -0.00267 -0.00268 0.87493 A8 2.09407 -0.00003 0.00000 -0.00050 -0.00048 2.09358 A9 2.09471 0.00001 0.00000 -0.00146 -0.00144 2.09327 A10 2.15728 0.00001 0.00000 0.00116 0.00107 2.15835 A11 2.02793 0.00002 0.00000 0.00125 0.00125 2.02917 A12 1.41894 0.00001 0.00000 0.00555 0.00558 1.42452 A13 2.19269 0.00000 0.00000 0.00511 0.00501 2.19770 A14 0.87269 0.00002 0.00000 0.00270 0.00269 0.87538 A15 2.06375 -0.00003 0.00000 -0.00049 -0.00052 2.06322 A16 2.10668 0.00002 0.00000 0.00044 0.00044 2.10711 A17 2.10003 0.00001 0.00000 0.00021 0.00024 2.10027 A18 1.71536 0.00000 0.00000 0.00856 0.00852 1.72388 A19 1.57275 -0.00001 0.00000 0.00020 0.00015 1.57290 A20 1.56076 0.00001 0.00000 -0.00189 -0.00183 1.55893 A21 2.07100 0.00001 0.00000 0.00074 0.00074 2.07175 A22 2.06294 -0.00002 0.00000 0.00029 0.00024 2.06318 A23 2.10759 0.00001 0.00000 -0.00037 -0.00036 2.10722 A24 2.10004 0.00001 0.00000 0.00012 0.00016 2.10019 A25 1.73209 0.00000 0.00000 -0.00807 -0.00813 1.72396 A26 1.57305 -0.00001 0.00000 -0.00028 -0.00034 1.57271 A27 1.55980 0.00001 0.00000 0.00008 0.00015 1.55994 A28 2.07403 0.00001 0.00000 -0.00153 -0.00153 2.07250 A29 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-0.01776 0.82465 D105 2.93512 0.00000 0.00000 -0.01962 -0.01950 2.91562 D106 -1.31763 -0.00001 0.00000 -0.01943 -0.01937 -1.33701 D107 0.01045 0.00000 0.00000 -0.01024 -0.01023 0.00022 D108 -0.31419 -0.00002 0.00000 -0.01498 -0.01493 -0.32912 D109 1.17663 -0.00001 0.00000 -0.02239 -0.02248 1.15415 D110 -3.01384 0.00000 0.00000 -0.02429 -0.02422 -3.03806 D111 -0.98341 -0.00001 0.00000 -0.02410 -0.02409 -1.00750 D112 0.34467 0.00000 0.00000 -0.01491 -0.01495 0.32972 D113 0.02003 -0.00001 0.00000 -0.01965 -0.01965 0.00038 D114 0.94477 0.00001 0.00000 0.04685 0.04674 0.99152 D115 -0.14508 0.00001 0.00000 0.04722 0.04710 -0.09798 D116 0.47677 0.00001 0.00000 0.06521 0.06516 0.54193 D117 2.48634 0.00002 0.00000 0.05776 0.05764 2.54397 D118 -1.56180 -0.00001 0.00000 0.00891 0.00892 -1.55288 D119 -2.65165 -0.00001 0.00000 0.00927 0.00928 -2.64237 D120 -2.02980 -0.00001 0.00000 0.02726 0.02733 -2.00247 D121 -0.02024 0.00001 0.00000 0.01981 0.01981 -0.00042 D122 -0.95669 0.00000 0.00000 -0.01100 -0.01100 -0.96769 D123 1.54478 0.00001 0.00000 0.00927 0.00926 1.55404 D124 2.63420 0.00001 0.00000 0.00946 0.00946 2.64366 D125 1.97461 0.00003 0.00000 0.02795 0.02787 2.00248 D126 -0.02023 0.00000 0.00000 0.01981 0.01981 -0.00042 D127 -1.02675 0.00002 0.00000 0.04404 0.04414 -0.98260 D128 0.06268 0.00001 0.00000 0.04423 0.04434 0.10702 D129 -0.59691 0.00003 0.00000 0.06272 0.06275 -0.53417 D130 -2.59176 0.00001 0.00000 0.05457 0.05469 -2.53707 D131 0.97961 0.00000 0.00000 -0.01058 -0.01058 0.96903 D132 0.93666 0.00000 0.00000 -0.00845 -0.00851 0.92815 D133 1.19628 0.00002 0.00000 -0.00119 -0.00126 1.19501 D134 1.17523 0.00000 0.00000 -0.01730 -0.01742 1.15781 D135 0.01090 0.00000 0.00000 -0.00310 -0.00312 0.00778 D136 -3.12318 0.00001 0.00000 -0.00280 -0.00288 -3.12606 D137 -0.92199 0.00000 0.00000 -0.00592 -0.00586 -0.92785 D138 -1.19582 -0.00002 0.00000 0.00027 0.00035 -1.19547 D139 -1.14258 0.00001 0.00000 -0.01461 -0.01452 -1.15711 D140 -0.00873 -0.00001 0.00000 0.00048 0.00050 -0.00823 D141 3.12401 -0.00001 0.00000 0.00141 0.00149 3.12549 D142 1.89120 0.00001 0.00000 -0.00656 -0.00663 1.88458 D143 2.43136 0.00002 0.00000 -0.00603 -0.00628 2.42508 D144 -0.00897 0.00000 0.00000 0.00464 0.00465 -0.00432 D145 -2.69288 0.00000 0.00000 0.00650 0.00649 -2.68639 D146 -1.25988 0.00000 0.00000 -0.00693 -0.00693 -1.26681 D147 -0.71972 0.00001 0.00000 -0.00640 -0.00658 -0.72630 D148 3.12313 0.00000 0.00000 0.00427 0.00435 3.12749 D149 0.43922 0.00000 0.00000 0.00613 0.00619 0.44541 D150 -1.87598 -0.00002 0.00000 -0.00903 -0.00896 -1.88494 D151 -2.41685 -0.00006 0.00000 -0.00891 -0.00862 -2.42547 D152 0.00310 0.00000 0.00000 0.00244 0.00243 0.00553 D153 2.68215 0.00000 0.00000 0.00500 0.00501 2.68716 D154 1.27679 -0.00001 0.00000 -0.01018 -0.01019 1.26660 D155 0.73593 -0.00005 0.00000 -0.01007 -0.00986 0.72607 D156 -3.12731 0.00001 0.00000 0.00128 0.00119 -3.12612 D157 -0.44826 0.00001 0.00000 0.00384 0.00378 -0.44448 D158 0.01962 -0.00001 0.00000 -0.01877 -0.01877 0.00085 D159 -0.43162 -0.00003 0.00000 -0.01409 -0.01406 -0.44567 D160 0.02088 -0.00002 0.00000 -0.02796 -0.02799 -0.00711 D161 0.52417 -0.00001 0.00000 -0.01499 -0.01500 0.50918 D162 0.91943 0.00001 0.00000 -0.01815 -0.01817 0.90125 D163 -1.85149 -0.00001 0.00000 -0.01084 -0.01087 -1.86236 D164 1.78683 -0.00001 0.00000 -0.01419 -0.01422 1.77262 D165 0.45942 0.00002 0.00000 -0.01287 -0.01290 0.44652 D166 0.00818 -0.00001 0.00000 -0.00818 -0.00818 0.00000 D167 0.46068 0.00001 0.00000 -0.02205 -0.02212 0.43856 D168 0.96397 0.00002 0.00000 -0.00909 -0.00912 0.95485 D169 1.35923 0.00004 0.00000 -0.01224 -0.01230 1.34693 D170 -1.41169 0.00001 0.00000 -0.00493 -0.00500 -1.41669 D171 2.22663 0.00002 0.00000 -0.00829 -0.00835 2.21829 D172 0.03782 -0.00002 0.00000 -0.02857 -0.02853 0.00929 D173 -0.41341 -0.00004 0.00000 -0.02388 -0.02381 -0.43722 D174 0.03909 -0.00003 0.00000 -0.03775 -0.03775 0.00134 D175 0.54238 -0.00002 0.00000 -0.02479 -0.02475 0.51762 D176 0.93763 0.00000 0.00000 -0.02795 -0.02793 0.90970 D177 -1.83329 -0.00002 0.00000 -0.02063 -0.02062 -1.85391 D178 1.80504 -0.00002 0.00000 -0.02399 -0.02397 1.78107 D179 -0.49325 -0.00001 0.00000 -0.01484 -0.01484 -0.50809 D180 -0.94449 -0.00003 0.00000 -0.01016 -0.01012 -0.95461 D181 -0.49199 -0.00001 0.00000 -0.02403 -0.02406 -0.51605 D182 0.01130 0.00000 0.00000 -0.01107 -0.01106 0.00024 D183 0.40656 0.00001 0.00000 -0.01422 -0.01424 0.39232 D184 -2.36436 -0.00001 0.00000 -0.00691 -0.00693 -2.37130 D185 1.27396 -0.00001 0.00000 -0.01026 -0.01028 1.26368 D186 -0.88210 -0.00001 0.00000 -0.01808 -0.01806 -0.90016 D187 -1.33334 -0.00003 0.00000 -0.01339 -0.01334 -1.34668 D188 -0.88084 -0.00001 0.00000 -0.02727 -0.02728 -0.90812 D189 -0.37755 0.00000 0.00000 -0.01430 -0.01428 -0.39183 D190 0.01771 0.00002 0.00000 -0.01746 -0.01746 0.00025 D191 -2.75321 -0.00001 0.00000 -0.01015 -0.01015 -2.76337 D192 0.88511 0.00000 0.00000 -0.01350 -0.01350 0.87161 D193 1.87458 0.00000 0.00000 -0.01212 -0.01209 1.86249 D194 1.42335 -0.00002 0.00000 -0.00743 -0.00737 1.41597 D195 1.87585 -0.00001 0.00000 -0.02130 -0.02131 1.85453 D196 2.37914 0.00000 0.00000 -0.00834 -0.00832 2.37082 D197 2.77439 0.00002 0.00000 -0.01150 -0.01149 2.76290 D198 0.00347 0.00000 0.00000 -0.00418 -0.00419 -0.00072 D199 -2.64139 0.00000 0.00000 -0.00754 -0.00754 -2.64892 D200 -1.75724 0.00000 0.00000 -0.01504 -0.01501 -1.77225 D201 -2.20847 -0.00003 0.00000 -0.01035 -0.01029 -2.21876 D202 -1.75597 -0.00001 0.00000 -0.02422 -0.02423 -1.78020 D203 -1.25268 0.00000 0.00000 -0.01126 -0.01123 -1.26392 D204 -0.85743 0.00002 0.00000 -0.01441 -0.01441 -0.87184 D205 2.65484 -0.00001 0.00000 -0.00710 -0.00710 2.64773 D206 0.00998 0.00000 0.00000 -0.01045 -0.01045 -0.00047 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.052546 0.001800 NO RMS Displacement 0.008914 0.001200 NO Predicted change in Energy=-1.382912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276533 1.356792 0.297787 2 6 0 -1.276939 -1.357825 0.296556 3 6 0 -0.816992 -0.699767 1.435120 4 6 0 -0.817269 0.697625 1.435951 5 1 0 -1.126952 2.443934 0.192645 6 1 0 -1.127343 -2.444896 0.190915 7 1 0 -0.318260 -1.256059 2.243324 8 1 0 -0.319348 1.253078 2.245233 9 6 0 -2.375676 0.761435 -0.514334 10 1 0 -2.326212 1.144622 -1.568239 11 1 0 -3.349761 1.130814 -0.086708 12 6 0 -2.376585 -0.761474 -0.514119 13 1 0 -3.350580 -1.128714 -0.084391 14 1 0 -2.330174 -1.144885 -1.568406 15 8 0 2.181814 0.000816 0.214021 16 6 0 1.492799 1.140291 -0.246495 17 6 0 1.492955 -1.139066 -0.245979 18 6 0 0.302740 0.704499 -1.028286 19 8 0 1.974644 2.220517 0.054769 20 6 0 0.302309 -0.703773 -1.027559 21 8 0 1.975747 -2.218769 0.055555 22 1 0 -0.117198 1.349172 -1.804598 23 1 0 -0.118520 -1.348832 -1.803245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714618 0.000000 3 C 2.394607 1.393169 0.000000 4 C 1.393141 2.394658 1.397392 0.000000 5 H 1.102409 3.806135 3.394507 2.165943 0.000000 6 H 3.806115 1.102389 2.165603 3.394362 4.888830 7 H 3.395644 2.172401 1.100631 2.172036 4.306880 8 H 2.172443 3.395753 2.171989 1.100633 2.506688 9 C 1.490673 2.521116 2.892227 2.497261 2.211319 10 H 2.151486 3.292518 3.834016 3.391440 2.495425 11 H 2.120654 3.261411 3.475903 2.986579 2.596767 12 C 2.521181 1.490654 2.497132 2.891921 3.512226 13 H 3.259674 2.120754 2.985294 3.473415 4.217236 14 H 3.294119 2.152378 3.392494 3.835346 4.174765 15 O 3.715623 3.716947 3.312814 3.312575 4.113054 16 C 2.830604 3.769209 3.398349 2.891884 2.958957 17 C 3.767633 2.830991 2.890489 3.396977 4.460290 18 C 2.162882 2.916123 3.048627 2.706830 2.561313 19 O 3.372719 4.841052 4.269269 3.467224 3.112688 20 C 2.914656 2.162196 2.705114 3.047336 3.666026 21 O 4.839488 3.373318 3.465538 4.267527 5.602351 22 H 2.400862 3.617689 3.896618 3.378723 2.491402 23 H 3.616038 2.398162 3.375819 3.894692 4.402906 6 7 8 9 10 6 H 0.000000 7 H 2.506059 0.000000 8 H 4.306749 2.509138 0.000000 9 C 3.512302 3.988473 3.476408 0.000000 10 H 4.173313 4.931851 4.310665 1.122495 0.000000 11 H 4.219231 4.507351 3.825742 1.126120 1.800771 12 C 2.211693 3.476321 3.988066 1.522909 2.178739 13 H 2.598251 3.824845 4.504270 2.169781 2.901584 14 H 2.496405 4.311548 4.933304 2.178805 2.289510 15 O 4.114920 3.456614 3.456847 4.677580 4.980667 16 C 4.462066 3.901490 3.083068 3.896199 4.041271 17 C 2.960072 3.080717 3.900376 4.318590 4.642158 18 C 3.667462 3.864306 3.376960 2.727874 2.719677 19 O 5.604189 4.704653 3.316093 4.623644 4.721130 20 C 2.561268 3.374730 3.863534 3.095455 3.258531 21 O 3.114261 3.312947 4.702752 5.304834 5.697013 22 H 4.404249 4.818021 4.056012 2.666635 2.231020 23 H 2.489128 4.052558 4.816684 3.348025 3.338629 11 12 13 14 15 11 H 0.000000 12 C 2.170370 0.000000 13 H 2.259529 1.126143 0.000000 14 H 2.900653 1.122799 1.801052 0.000000 15 O 5.653818 4.678704 5.654403 4.984748 0.000000 16 C 4.845205 4.319776 5.350980 4.645923 1.408978 17 C 5.350665 3.897154 4.846240 4.045387 1.409064 18 C 3.795928 3.097131 4.195039 3.262543 2.359961 19 O 5.436612 5.305572 6.292434 5.700183 2.235028 20 C 4.193868 2.728264 3.796543 2.723429 2.360192 21 O 6.292931 4.625044 5.438526 4.725614 2.234757 22 H 3.667191 3.350371 4.421967 3.342659 3.343402 23 H 4.419961 2.665650 3.667304 2.233418 3.344018 16 17 18 19 20 16 C 0.000000 17 C 2.279357 0.000000 18 C 1.489078 2.329667 0.000000 19 O 1.220583 3.407238 2.503314 0.000000 20 C 2.329785 1.489290 1.408273 3.538306 0.000000 21 O 3.407016 1.220561 3.538243 4.439286 2.503746 22 H 2.250201 3.348613 1.092982 2.931260 2.234806 23 H 3.348963 2.250762 2.234769 4.535835 1.093109 21 22 23 21 O 0.000000 22 H 4.535503 0.000000 23 H 2.932215 2.698004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302339 -1.357371 0.298295 2 6 0 1.304439 1.357245 0.296001 3 6 0 0.845187 0.699920 1.435269 4 6 0 0.844593 -0.697471 1.436647 5 1 0 1.151977 -2.444459 0.193724 6 1 0 1.155419 2.444368 0.190080 7 1 0 0.347589 1.256839 2.243740 8 1 0 0.347111 -1.252297 2.246630 9 6 0 2.401064 -0.763017 -0.515126 10 1 0 2.350336 -1.146585 -1.568832 11 1 0 3.375333 -1.132838 -0.088302 12 6 0 2.402924 0.759890 -0.515508 13 1 0 3.377565 1.126690 -0.086870 14 1 0 2.355728 1.142918 -1.569899 15 8 0 -2.155241 0.000733 0.217359 16 6 0 -1.467385 -1.139351 -0.243381 17 6 0 -1.466117 1.140005 -0.243757 18 6 0 -0.277814 -0.704609 -1.026498 19 8 0 -1.949612 -2.219158 0.058774 20 6 0 -0.276504 0.703663 -1.026323 21 8 0 -1.947942 2.220128 0.057823 22 1 0 0.140966 -1.349847 -1.802965 23 1 0 0.143975 1.348155 -1.802670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577750 0.8582611 0.6510205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6276993675 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515038468988E-01 A.U. after 18 cycles Convg = 0.7981D-08 -V/T = 0.9989 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 -0.000038826 -0.000071206 0.000088515 2 6 -0.000023598 0.000123923 0.000130480 3 6 -0.000150522 0.000083529 -0.000139554 4 6 -0.000094433 -0.000041182 -0.000160549 5 1 0.000023348 -0.000034373 0.000031769 6 1 -0.000003085 0.000023641 -0.000029275 7 1 -0.000002685 0.000015734 -0.000005753 8 1 0.000013243 -0.000009565 -0.000025004 9 6 0.000154943 0.000108103 0.000018308 10 1 -0.000029493 -0.000067103 -0.000001044 11 1 0.000002690 -0.000062886 0.000016937 12 6 0.000029940 -0.000077977 -0.000093323 13 1 0.000027154 -0.000014164 0.000005052 14 1 0.000035378 0.000097463 0.000225544 15 8 -0.000028362 -0.000006367 0.000029252 16 6 0.000087861 -0.000005858 0.000039277 17 6 0.000041082 0.000085455 0.000035114 18 6 -0.000122057 0.000152852 -0.000038082 19 8 0.000029800 -0.000044935 -0.000009676 20 6 0.000054974 -0.000286510 -0.000201884 21 8 -0.000022986 -0.000007477 -0.000035103 22 1 -0.000052340 -0.000027716 0.000061572 23 1 0.000067972 0.000066618 0.000057428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286510 RMS 0.000082829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126744 RMS 0.000021478 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02228 0.00032 0.00113 0.00214 0.00251 Eigenvalues --- 0.00426 0.00444 0.00548 0.00574 0.00606 Eigenvalues --- 0.00663 0.00742 0.00829 0.00846 0.01026 Eigenvalues --- 0.01138 0.01291 0.01386 0.01446 0.01669 Eigenvalues --- 0.01784 0.01988 0.02038 0.02117 0.02139 Eigenvalues --- 0.02496 0.02666 0.03303 0.03312 0.03606 Eigenvalues --- 0.04277 0.04291 0.05040 0.05077 0.05315 Eigenvalues --- 0.05765 0.06360 0.06898 0.07446 0.12459 Eigenvalues --- 0.13723 0.15657 0.16660 0.22090 0.24942 Eigenvalues --- 0.26888 0.27309 0.28467 0.29668 0.29981 Eigenvalues --- 0.30547 0.34925 0.35209 0.37877 0.38556 Eigenvalues --- 0.39247 0.39576 0.41570 0.41703 0.46469 Eigenvalues --- 0.66266 1.31114 1.31997 Eigenvectors required to have negative eigenvalues: R11 R5 R23 R21 R10 1 0.30583 0.30554 0.19751 0.19700 0.14709 R4 R6 R12 R19 R16 1 0.14595 0.14164 0.14062 0.13221 0.13184 RFO step: Lambda0=2.703908258D-08 Lambda=-2.15732377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069391 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 -0.00012 0.00000 -0.00019 -0.00019 2.63247 R2 2.08325 -0.00002 0.00000 -0.00008 -0.00008 2.08317 R3 2.81696 -0.00006 0.00000 -0.00028 -0.00028 2.81668 R4 5.34907 0.00004 0.00000 0.00185 0.00185 5.35091 R5 4.08725 0.00000 0.00000 -0.00076 -0.00076 4.08649 R6 4.53697 -0.00001 0.00000 -0.00402 -0.00402 4.53295 R7 2.63271 -0.00011 0.00000 -0.00017 -0.00017 2.63254 R8 2.08321 0.00000 0.00000 -0.00002 -0.00002 2.08319 R9 2.81693 -0.00008 0.00000 -0.00028 -0.00028 2.81665 R10 5.34980 0.00001 0.00000 0.00021 0.00021 5.35000 R11 4.08596 0.00001 0.00000 0.00012 0.00012 4.08607 R12 4.53187 0.00000 0.00000 0.00220 0.00220 4.53406 R13 2.64069 -0.00010 0.00000 -0.00024 -0.00024 2.64044 R14 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R15 5.46223 0.00004 0.00000 0.00408 0.00408 5.46631 R16 5.11192 -0.00003 0.00000 0.00265 0.00265 5.11457 R17 2.07989 -0.00002 0.00000 0.00000 0.00000 2.07989 R18 5.46487 0.00003 0.00000 0.00170 0.00170 5.46657 R19 5.11517 -0.00005 0.00000 -0.00086 -0.00086 5.11431 R20 5.59162 0.00001 0.00000 0.00179 0.00179 5.59341 R21 4.84018 -0.00003 0.00000 -0.00071 -0.00071 4.83947 R22 5.59373 0.00000 0.00000 -0.00177 -0.00177 5.59196 R23 4.84010 -0.00003 0.00000 -0.00148 -0.00148 4.83861 R24 2.12121 0.00000 0.00000 -0.00015 -0.00015 2.12106 R25 2.12806 -0.00002 0.00000 -0.00001 -0.00001 2.12805 R26 2.87788 -0.00003 0.00000 0.00017 0.00017 2.87805 R27 5.15494 -0.00003 0.00000 -0.00031 -0.00031 5.15463 R28 5.03921 -0.00003 0.00000 -0.00308 -0.00308 5.03613 R29 5.13945 -0.00001 0.00000 0.00266 0.00266 5.14211 R30 2.12810 -0.00002 0.00000 -0.00006 -0.00006 2.12805 R31 2.12178 -0.00013 0.00000 -0.00063 -0.00063 2.12115 R32 5.15567 -0.00002 0.00000 -0.00074 -0.00074 5.15493 R33 5.03735 0.00000 0.00000 0.00040 0.00040 5.03775 R34 5.14653 -0.00006 0.00000 -0.00374 -0.00374 5.14279 R35 2.66258 -0.00002 0.00000 -0.00004 -0.00004 2.66254 R36 2.66274 -0.00001 0.00000 -0.00024 -0.00024 2.66250 R37 2.81395 0.00002 0.00000 0.00033 0.00033 2.81428 R38 2.30657 -0.00003 0.00000 -0.00004 -0.00004 2.30653 R39 2.81435 -0.00002 0.00000 -0.00002 -0.00002 2.81433 R40 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 R41 2.66125 0.00003 0.00000 0.00039 0.00039 2.66164 R42 2.06544 -0.00002 0.00000 -0.00007 -0.00007 2.06537 R43 2.06568 -0.00009 0.00000 -0.00031 -0.00031 2.06537 A1 2.09415 0.00000 0.00000 -0.00024 -0.00024 2.09391 A2 2.09346 -0.00001 0.00000 -0.00043 -0.00043 2.09303 A3 2.15882 0.00001 0.00000 0.00037 0.00037 2.15920 A4 2.02856 0.00001 0.00000 0.00060 0.00060 2.02916 A5 1.42437 0.00000 0.00000 -0.00010 -0.00010 1.42426 A6 2.19701 0.00000 0.00000 -0.00005 -0.00006 2.19696 A7 0.87493 0.00000 0.00000 0.00018 0.00018 0.87511 A8 2.09358 0.00003 0.00000 0.00040 0.00040 2.09398 A9 2.09327 -0.00002 0.00000 -0.00035 -0.00035 2.09292 A10 2.15835 -0.00001 0.00000 0.00101 0.00101 2.15936 A11 2.02917 -0.00002 0.00000 -0.00010 -0.00010 2.02908 A12 1.42452 -0.00001 0.00000 -0.00044 -0.00044 1.42408 A13 2.19770 0.00001 0.00000 -0.00029 -0.00029 2.19740 A14 0.87538 -0.00002 0.00000 -0.00023 -0.00024 0.87514 A15 2.06322 0.00002 0.00000 0.00002 0.00002 2.06325 A16 2.10711 -0.00001 0.00000 0.00007 0.00007 2.10719 A17 2.10027 -0.00001 0.00000 -0.00018 -0.00018 2.10009 A18 1.72388 0.00001 0.00000 0.00015 0.00014 1.72402 A19 1.57290 0.00002 0.00000 0.00008 0.00008 1.57298 A20 1.55893 -0.00001 0.00000 0.00065 0.00065 1.55958 A21 2.07175 -0.00001 0.00000 0.00034 0.00034 2.07208 A22 2.06318 0.00001 0.00000 0.00011 0.00011 2.06330 A23 2.10722 -0.00001 0.00000 -0.00009 -0.00009 2.10713 A24 2.10019 -0.00001 0.00000 -0.00009 -0.00009 2.10010 A25 1.72396 0.00000 0.00000 -0.00031 -0.00031 1.72365 A26 1.57271 0.00001 0.00000 0.00004 0.00004 1.57275 A27 1.55994 -0.00001 0.00000 -0.00020 -0.00020 1.55974 A28 2.07250 -0.00001 0.00000 -0.00031 -0.00031 2.07219 A29 1.92056 0.00004 0.00000 0.00081 0.00081 1.92138 A30 1.87540 0.00001 0.00000 0.00012 0.00012 1.87552 A31 1.98204 -0.00001 0.00000 -0.00003 -0.00003 1.98201 A32 1.85738 0.00001 0.00000 0.00030 0.00030 1.85768 A33 1.91934 -0.00002 0.00000 -0.00052 -0.00052 1.91883 A34 0.96812 0.00001 0.00000 0.00146 0.00146 0.96958 A35 1.90439 -0.00002 0.00000 -0.00066 -0.00066 1.90373 A36 2.75900 0.00002 0.00000 0.00058 0.00058 2.75958 A37 2.57556 0.00002 0.00000 0.00133 0.00133 2.57689 A38 1.55054 0.00000 0.00000 -0.00074 -0.00074 1.54980 A39 1.79361 0.00001 0.00000 -0.00049 -0.00049 1.79312 A40 1.98198 -0.00001 0.00000 0.00002 0.00001 1.98200 A41 1.87553 -0.00001 0.00000 -0.00010 -0.00010 1.87543 A42 1.92149 0.00001 0.00000 -0.00019 -0.00019 1.92130 A43 1.90358 0.00000 0.00000 0.00020 0.00020 1.90378 A44 1.91912 0.00000 0.00000 -0.00024 -0.00024 1.91888 A45 1.54903 0.00001 0.00000 0.00078 0.00078 1.54981 A46 1.79237 0.00000 0.00000 0.00052 0.00052 1.79289 A47 1.85740 0.00001 0.00000 0.00035 0.00035 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0.00104 0.00104 1.88374 A67 2.40603 -0.00001 0.00000 -0.00098 -0.00098 2.40504 A68 1.49417 -0.00001 0.00000 0.00027 0.00027 1.49444 A69 1.90257 0.00001 0.00000 0.00011 0.00011 1.90269 A70 2.02816 0.00001 0.00000 0.00025 0.00025 2.02841 A71 2.35242 -0.00002 0.00000 -0.00037 -0.00037 2.35205 A72 0.88551 0.00000 0.00000 -0.00019 -0.00019 0.88532 A73 1.87659 -0.00001 0.00000 0.00121 0.00121 1.87780 A74 0.84571 -0.00002 0.00000 0.00003 0.00003 0.84574 A75 0.95484 -0.00003 0.00000 -0.00010 -0.00010 0.95474 A76 1.35020 -0.00002 0.00000 -0.00021 -0.00021 1.34998 A77 1.56766 0.00000 0.00000 0.00128 0.00128 1.56894 A78 2.08189 -0.00002 0.00000 -0.00171 -0.00171 2.08018 A79 0.86051 -0.00001 0.00000 0.00018 0.00018 0.86069 A80 0.98264 0.00001 0.00000 0.00011 0.00011 0.98275 A81 2.31679 -0.00001 0.00000 0.00126 0.00126 2.31805 A82 1.29069 0.00000 0.00000 -0.00157 -0.00157 1.28913 A83 2.31812 0.00000 0.00000 0.00100 0.00100 2.31912 A84 1.59127 0.00000 0.00000 0.00064 0.00064 1.59191 A85 2.54884 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D123 1.55404 -0.00002 0.00000 -0.00061 -0.00060 1.55344 D124 2.64366 0.00000 0.00000 -0.00054 -0.00054 2.64312 D125 2.00248 -0.00002 0.00000 0.00015 0.00015 2.00263 D126 -0.00042 0.00001 0.00000 0.00065 0.00065 0.00022 D127 -0.98260 -0.00002 0.00000 -0.00362 -0.00362 -0.98622 D128 0.10702 0.00000 0.00000 -0.00355 -0.00355 0.10346 D129 -0.53417 -0.00002 0.00000 -0.00286 -0.00286 -0.53703 D130 -2.53707 0.00001 0.00000 -0.00237 -0.00237 -2.53943 D131 0.96903 -0.00001 0.00000 -0.00102 -0.00102 0.96802 D132 0.92815 -0.00001 0.00000 0.00079 0.00079 0.92894 D133 1.19501 -0.00002 0.00000 0.00085 0.00085 1.19586 D134 1.15781 -0.00001 0.00000 0.00064 0.00065 1.15846 D135 0.00778 0.00000 0.00000 0.00164 0.00164 0.00942 D136 -3.12606 0.00000 0.00000 0.00206 0.00206 -3.12401 D137 -0.92785 0.00000 0.00000 -0.00101 -0.00101 -0.92886 D138 -1.19547 0.00002 0.00000 -0.00035 -0.00035 -1.19582 D139 -1.15711 0.00000 0.00000 -0.00126 -0.00126 -1.15837 D140 -0.00823 0.00000 0.00000 -0.00100 -0.00100 -0.00923 D141 3.12549 0.00001 0.00000 -0.00110 -0.00110 3.12440 D142 1.88458 -0.00002 0.00000 -0.00050 -0.00050 1.88408 D143 2.42508 -0.00003 0.00000 -0.00008 -0.00008 2.42500 D144 -0.00432 -0.00001 0.00000 -0.00168 -0.00168 -0.00599 D145 -2.68639 -0.00001 0.00000 -0.00139 -0.00139 -2.68778 D146 -1.26681 -0.00001 0.00000 -0.00102 -0.00102 -1.26782 D147 -0.72630 -0.00002 0.00000 -0.00060 -0.00060 -0.72690 D148 3.12749 0.00000 0.00000 -0.00220 -0.00220 3.12529 D149 0.44541 0.00000 0.00000 -0.00191 -0.00191 0.44350 D150 -1.88494 0.00002 0.00000 0.00077 0.00077 -1.88417 D151 -2.42547 0.00007 0.00000 0.00060 0.00060 -2.42487 D152 0.00553 -0.00001 0.00000 -0.00005 -0.00005 0.00548 D153 2.68716 0.00000 0.00000 -0.00013 -0.00013 2.68703 D154 1.26660 0.00001 0.00000 0.00088 0.00088 1.26748 D155 0.72607 0.00005 0.00000 0.00071 0.00071 0.72678 D156 -3.12612 -0.00002 0.00000 0.00006 0.00006 -3.12605 D157 -0.44448 -0.00002 0.00000 -0.00002 -0.00002 -0.44450 D158 0.00085 0.00000 0.00000 -0.00097 -0.00097 -0.00012 D159 -0.44567 0.00003 0.00000 -0.00025 -0.00025 -0.44592 D160 -0.00711 0.00001 0.00000 -0.00137 -0.00137 -0.00848 D161 0.50918 -0.00001 0.00000 -0.00065 -0.00065 0.50852 D162 0.90125 -0.00003 0.00000 -0.00069 -0.00069 0.90057 D163 -1.86236 0.00001 0.00000 -0.00054 -0.00054 -1.86290 D164 1.77262 0.00000 0.00000 -0.00046 -0.00046 1.77216 D165 0.44652 -0.00002 0.00000 -0.00076 -0.00075 0.44576 D166 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D167 0.43856 -0.00002 0.00000 -0.00116 -0.00116 0.43740 D168 0.95485 -0.00003 0.00000 -0.00044 -0.00044 0.95441 D169 1.34693 -0.00005 0.00000 -0.00048 -0.00048 1.34645 D170 -1.41669 -0.00002 0.00000 -0.00033 -0.00033 -1.41701 D171 2.21829 -0.00002 0.00000 -0.00024 -0.00024 2.21804 D172 0.00929 0.00001 0.00000 -0.00112 -0.00112 0.00817 D173 -0.43722 0.00004 0.00000 -0.00040 -0.00040 -0.43762 D174 0.00134 0.00002 0.00000 -0.00152 -0.00152 -0.00018 D175 0.51762 0.00000 0.00000 -0.00080 -0.00081 0.51682 D176 0.90970 -0.00002 0.00000 -0.00084 -0.00084 0.90886 D177 -1.85391 0.00002 0.00000 -0.00069 -0.00069 -1.85460 D178 1.78107 0.00001 0.00000 -0.00061 -0.00061 1.78046 D179 -0.50809 0.00001 0.00000 -0.00068 -0.00068 -0.50877 D180 -0.95461 0.00003 0.00000 0.00004 0.00004 -0.95457 D181 -0.51605 0.00001 0.00000 -0.00108 -0.00108 -0.51713 D182 0.00024 0.00000 0.00000 -0.00036 -0.00036 -0.00012 D183 0.39232 -0.00003 0.00000 -0.00040 -0.00040 0.39192 D184 -2.37130 0.00001 0.00000 -0.00025 -0.00025 -2.37155 D185 1.26368 0.00001 0.00000 -0.00016 -0.00016 1.26351 D186 -0.90016 0.00000 0.00000 -0.00075 -0.00075 -0.90091 D187 -1.34668 0.00003 0.00000 -0.00003 -0.00003 -1.34671 D188 -0.90812 0.00000 0.00000 -0.00115 -0.00115 -0.90927 D189 -0.39183 -0.00001 0.00000 -0.00043 -0.00043 -0.39227 D190 0.00025 -0.00003 0.00000 -0.00047 -0.00047 -0.00022 D191 -2.76337 0.00001 0.00000 -0.00032 -0.00032 -2.76369 D192 0.87161 0.00000 0.00000 -0.00024 -0.00024 0.87137 D193 1.86249 0.00000 0.00000 0.00059 0.00059 1.86308 D194 1.41597 0.00003 0.00000 0.00131 0.00131 1.41728 D195 1.85453 0.00001 0.00000 0.00019 0.00019 1.85472 D196 2.37082 -0.00001 0.00000 0.00091 0.00091 2.37173 D197 2.76290 -0.00003 0.00000 0.00087 0.00087 2.76377 D198 -0.00072 0.00001 0.00000 0.00102 0.00102 0.00031 D199 -2.64892 0.00000 0.00000 0.00110 0.00110 -2.64782 D200 -1.77225 0.00001 0.00000 0.00051 0.00051 -1.77174 D201 -2.21876 0.00003 0.00000 0.00123 0.00123 -2.21753 D202 -1.78020 0.00001 0.00000 0.00011 0.00011 -1.78010 D203 -1.26392 -0.00001 0.00000 0.00082 0.00082 -1.26309 D204 -0.87184 -0.00003 0.00000 0.00079 0.00079 -0.87105 D205 2.64773 0.00001 0.00000 0.00094 0.00094 2.64867 D206 -0.00047 0.00000 0.00000 0.00102 0.00102 0.00055 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003837 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-1.065132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276932 1.357289 0.297568 2 6 0 -1.276569 -1.357277 0.296879 3 6 0 -0.818047 -0.698846 1.435694 4 6 0 -0.818206 0.698417 1.435999 5 1 0 -1.126936 2.444323 0.192366 6 1 0 -1.126413 -2.444244 0.191103 7 1 0 -0.319861 -1.254702 2.244534 8 1 0 -0.320158 1.254046 2.245083 9 6 0 -2.375960 0.761549 -0.514150 10 1 0 -2.327863 1.144447 -1.568139 11 1 0 -3.350164 1.129519 -0.085595 12 6 0 -2.375929 -0.761450 -0.514298 13 1 0 -3.349899 -1.129595 -0.085365 14 1 0 -2.328145 -1.144213 -1.568405 15 8 0 2.181894 -0.000225 0.214238 16 6 0 1.493370 1.139494 -0.246342 17 6 0 1.493313 -1.139715 -0.246764 18 6 0 0.302407 0.704382 -1.027465 19 8 0 1.976580 2.219331 0.054045 20 6 0 0.302535 -0.704097 -1.027941 21 8 0 1.976153 -2.219746 0.053524 22 1 0 -0.118566 1.349348 -1.802919 23 1 0 -0.117937 -1.348500 -1.804133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714566 0.000000 3 C 2.394493 1.393080 0.000000 4 C 1.393043 2.394487 1.397263 0.000000 5 H 1.102365 3.805978 3.394228 2.165669 0.000000 6 H 3.806002 1.102376 2.165759 3.394272 4.888567 7 H 3.395462 2.172366 1.100631 2.171808 4.306454 8 H 2.172301 3.395471 2.171817 1.100632 2.506251 9 C 1.490522 2.521082 2.891667 2.496732 2.211551 10 H 2.151888 3.292740 3.834095 3.391586 2.496254 11 H 2.120609 3.260404 3.474025 2.985282 2.597828 12 C 2.521107 1.490507 2.496675 2.891604 3.512312 13 H 3.260126 2.120530 2.984868 3.473564 4.218007 14 H 3.293086 2.151858 3.391660 3.834273 4.173824 15 O 3.716620 3.716098 3.313558 3.313820 4.113957 16 C 2.831581 3.768489 3.398733 2.892785 2.959907 17 C 3.769030 2.831100 2.892649 3.399051 4.461375 18 C 2.162478 2.915044 3.048214 2.706375 2.560938 19 O 3.374575 4.840875 4.270205 3.468978 3.114733 20 C 2.915648 2.162257 2.706515 3.048624 3.666754 21 O 4.841209 3.373910 3.468585 4.270288 5.603747 22 H 2.398733 3.616066 3.895251 3.376951 2.489366 23 H 3.616866 2.399324 3.377674 3.895986 4.403362 6 7 8 9 10 6 H 0.000000 7 H 2.506415 0.000000 8 H 4.306534 2.508748 0.000000 9 C 3.512244 3.987876 3.475952 0.000000 10 H 4.173382 4.931984 4.310865 1.122416 0.000000 11 H 4.218224 4.505191 3.824722 1.126115 1.800905 12 C 2.211487 3.475898 3.987807 1.522999 2.178379 13 H 2.597811 3.824292 4.504670 2.169986 2.900766 14 H 2.496018 4.310907 4.932175 2.178455 2.288660 15 O 4.113230 3.457541 3.458004 4.678128 4.982475 16 C 4.460695 3.901851 3.083700 3.896958 4.043390 17 C 2.959137 3.083405 3.902316 4.319442 4.643793 18 C 3.666098 3.864091 3.376283 2.727711 2.721086 19 O 5.603239 4.705400 3.317745 4.625211 4.723885 20 C 2.560483 3.376334 3.864551 3.096197 3.260049 21 O 3.113718 3.317154 4.705657 5.305776 5.698433 22 H 4.402637 4.816998 4.054139 2.665006 2.231165 23 H 2.489708 4.054785 4.817706 3.348885 3.339798 11 12 13 14 15 11 H 0.000000 12 C 2.169950 0.000000 13 H 2.259114 1.126114 0.000000 14 H 2.900535 1.122467 1.801001 0.000000 15 O 5.654191 4.678031 5.653845 4.982667 0.000000 16 C 4.846211 4.319359 5.350881 4.644044 1.408956 17 C 5.351137 3.896883 4.845911 4.043550 1.408937 18 C 3.795936 3.096043 4.194086 3.260325 2.360247 19 O 5.438877 5.305884 6.293339 5.698809 2.234781 20 C 4.194326 2.727872 3.796020 2.721448 2.360177 21 O 6.293376 4.624896 5.438248 4.723812 2.234823 22 H 3.666162 3.348387 4.420029 3.339922 3.344007 23 H 4.420548 2.665863 3.667105 2.232110 3.343784 16 17 18 19 20 16 C 0.000000 17 C 2.279208 0.000000 18 C 1.489251 2.329902 0.000000 19 O 1.220562 3.406937 2.503515 0.000000 20 C 2.329767 1.489279 1.408479 3.538298 0.000000 21 O 3.406977 1.220564 3.538430 4.439078 2.503549 22 H 2.250624 3.348911 1.092945 2.931693 2.234850 23 H 3.348603 2.250582 2.234777 4.535333 1.092945 21 22 23 21 O 0.000000 22 H 4.535710 0.000000 23 H 2.931753 2.697848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303969 1.357278 0.296973 2 6 0 -1.303327 -1.357288 0.296795 3 6 0 -0.846396 -0.698596 1.436098 4 6 0 -0.846698 0.698667 1.436141 5 1 0 -1.153944 2.444307 0.191768 6 1 0 -1.152919 -2.444260 0.191424 7 1 0 -0.349234 -1.254249 2.245708 8 1 0 -0.349790 1.254499 2.245785 9 6 0 -2.401850 0.761272 -0.516102 10 1 0 -2.352383 1.143977 -1.570098 11 1 0 -3.376663 1.129223 -0.088919 12 6 0 -2.401663 -0.761727 -0.515963 13 1 0 -3.376167 -1.129891 -0.088263 14 1 0 -2.352430 -1.144683 -1.569933 15 8 0 2.155104 0.000103 0.218523 16 6 0 1.467080 1.139664 -0.243191 17 6 0 1.467257 -1.139544 -0.243185 18 6 0 0.277207 0.704283 -1.025824 19 8 0 1.949777 2.219608 0.057638 20 6 0 0.277480 -0.704195 -1.026034 21 8 0 1.949805 -2.219470 0.057952 22 1 0 -0.142795 1.349060 -1.801962 23 1 0 -0.141888 -1.348788 -1.802668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578197 0.8579571 0.6508724 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6126435984 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047397489E-01 A.U. after 18 cycles Convg = 0.5347D-08 -V/T = 0.9989 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 0.000007412 -0.000022098 0.000011820 2 6 0.000018835 -0.000004631 0.000032796 3 6 0.000011280 0.000006966 -0.000026154 4 6 0.000005812 -0.000020717 -0.000002396 5 1 -0.000006772 -0.000001857 -0.000002608 6 1 -0.000004848 0.000005566 0.000011423 7 1 -0.000005822 -0.000001691 -0.000000279 8 1 -0.000004282 -0.000001574 0.000003641 9 6 -0.000018035 -0.000023606 0.000003691 10 1 0.000002823 0.000009887 -0.000006458 11 1 0.000001360 0.000002854 0.000004298 12 6 -0.000001836 0.000015250 -0.000030228 13 1 -0.000002528 0.000000970 -0.000004792 14 1 -0.000004180 0.000008806 0.000022543 15 8 0.000003143 -0.000000682 -0.000003256 16 6 -0.000022865 0.000011872 -0.000005186 17 6 -0.000037955 0.000013882 -0.000015972 18 6 0.000040661 0.000012043 -0.000009211 19 8 -0.000004032 0.000016842 0.000005852 20 6 -0.000007514 -0.000014183 0.000010498 21 8 -0.000000871 -0.000004649 -0.000004383 22 1 0.000031853 -0.000008264 -0.000008721 23 1 -0.000001639 -0.000000986 0.000013084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040661 RMS 0.000013827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021465 RMS 0.000003936 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02259 0.00015 0.00078 0.00230 0.00251 Eigenvalues --- 0.00432 0.00467 0.00554 0.00580 0.00626 Eigenvalues --- 0.00667 0.00739 0.00845 0.00880 0.01031 Eigenvalues --- 0.01137 0.01294 0.01389 0.01462 0.01669 Eigenvalues --- 0.01784 0.01988 0.02043 0.02117 0.02139 Eigenvalues --- 0.02497 0.02666 0.03302 0.03313 0.03624 Eigenvalues --- 0.04280 0.04292 0.05040 0.05078 0.05320 Eigenvalues --- 0.05769 0.06368 0.06898 0.07448 0.12456 Eigenvalues --- 0.13726 0.15665 0.16661 0.22100 0.24966 Eigenvalues --- 0.26888 0.27314 0.28467 0.29674 0.29991 Eigenvalues --- 0.30551 0.34928 0.35214 0.37879 0.38558 Eigenvalues --- 0.39248 0.39576 0.41572 0.41704 0.46471 Eigenvalues --- 0.66270 1.31116 1.31998 Eigenvectors required to have negative eigenvalues: R11 R5 R21 R23 R10 1 0.30576 0.30534 0.19710 0.19676 0.14796 R4 R12 R6 R16 R19 1 0.14764 0.14124 0.13926 0.13208 0.13097 RFO step: Lambda0=2.255324816D-10 Lambda=-1.91601659D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058169 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00000 0.00000 0.00001 0.00001 2.63248 R2 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R3 2.81668 0.00000 0.00000 0.00003 0.00003 2.81671 R4 5.35091 -0.00001 0.00000 -0.00112 -0.00112 5.34979 R5 4.08649 0.00000 0.00000 0.00008 0.00008 4.08657 R6 4.53295 0.00001 0.00000 0.00144 0.00144 4.53439 R7 2.63254 -0.00002 0.00000 -0.00007 -0.00007 2.63247 R8 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R9 2.81665 0.00001 0.00000 0.00010 0.00010 2.81675 R10 5.35000 -0.00001 0.00000 0.00009 0.00009 5.35009 R11 4.08607 0.00000 0.00000 0.00009 0.00009 4.08617 R12 4.53406 0.00000 0.00000 -0.00037 -0.00037 4.53369 R13 2.64044 -0.00002 0.00000 -0.00005 -0.00005 2.64039 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 5.46631 -0.00001 0.00000 -0.00032 -0.00032 5.46599 R16 5.11457 -0.00001 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0.50852 0.00000 0.00000 0.00059 0.00059 0.50911 D162 0.90057 0.00000 0.00000 0.00093 0.00093 0.90150 D163 -1.86290 0.00000 0.00000 0.00033 0.00033 -1.86257 D164 1.77216 0.00000 0.00000 0.00042 0.00042 1.77258 D165 0.44576 0.00000 0.00000 0.00028 0.00028 0.44604 D166 -0.00004 0.00000 0.00000 0.00020 0.00020 0.00016 D167 0.43740 0.00000 0.00000 0.00042 0.00042 0.43783 D168 0.95441 0.00000 0.00000 0.00044 0.00044 0.95484 D169 1.34645 0.00000 0.00000 0.00079 0.00079 1.34724 D170 -1.41701 0.00000 0.00000 0.00018 0.00018 -1.41684 D171 2.21804 0.00000 0.00000 0.00027 0.00027 2.21831 D172 0.00817 0.00000 0.00000 0.00055 0.00055 0.00872 D173 -0.43762 0.00000 0.00000 0.00047 0.00047 -0.43716 D174 -0.00018 0.00000 0.00000 0.00069 0.00069 0.00051 D175 0.51682 0.00000 0.00000 0.00071 0.00071 0.51753 D176 0.90886 0.00000 0.00000 0.00105 0.00105 0.90992 D177 -1.85460 0.00000 0.00000 0.00045 0.00045 -1.85416 D178 1.78046 0.00000 0.00000 0.00054 0.00054 1.78099 D179 -0.50877 0.00000 0.00000 0.00050 0.00050 -0.50827 D180 -0.95457 0.00000 0.00000 0.00042 0.00042 -0.95415 D181 -0.51713 0.00000 0.00000 0.00064 0.00064 -0.51649 D182 -0.00012 0.00000 0.00000 0.00066 0.00066 0.00053 D183 0.39192 0.00000 0.00000 0.00101 0.00101 0.39292 D184 -2.37155 0.00000 0.00000 0.00040 0.00040 -2.37115 D185 1.26351 0.00000 0.00000 0.00049 0.00049 1.26400 D186 -0.90091 0.00000 0.00000 0.00086 0.00086 -0.90005 D187 -1.34671 0.00000 0.00000 0.00078 0.00078 -1.34593 D188 -0.90927 0.00000 0.00000 0.00101 0.00101 -0.90826 D189 -0.39227 0.00000 0.00000 0.00102 0.00102 -0.39124 D190 -0.00022 0.00000 0.00000 0.00137 0.00137 0.00115 D191 -2.76369 0.00000 0.00000 0.00076 0.00076 -2.76293 D192 0.87137 0.00000 0.00000 0.00085 0.00085 0.87222 D193 1.86308 0.00000 0.00000 -0.00024 -0.00024 1.86284 D194 1.41728 0.00000 0.00000 -0.00032 -0.00032 1.41697 D195 1.85472 0.00000 0.00000 -0.00009 -0.00009 1.85463 D196 2.37173 0.00000 0.00000 -0.00008 -0.00008 2.37165 D197 2.76377 0.00000 0.00000 0.00027 0.00027 2.76404 D198 0.00031 -0.00001 0.00000 -0.00034 -0.00034 -0.00003 D199 -2.64782 0.00000 0.00000 -0.00025 -0.00025 -2.64807 D200 -1.77174 0.00000 0.00000 -0.00025 -0.00025 -1.77199 D201 -2.21753 0.00000 0.00000 -0.00033 -0.00033 -2.21786 D202 -1.78010 0.00000 0.00000 -0.00010 -0.00010 -1.78020 D203 -1.26309 0.00000 0.00000 -0.00009 -0.00009 -1.26318 D204 -0.87105 0.00000 0.00000 0.00026 0.00026 -0.87079 D205 2.64867 0.00000 0.00000 -0.00035 -0.00035 2.64832 D206 0.00055 0.00000 0.00000 -0.00026 -0.00026 0.00029 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004712 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-9.568107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276488 1.357206 0.297427 2 6 0 -1.276802 -1.357297 0.297094 3 6 0 -0.818199 -0.698831 1.435809 4 6 0 -0.817751 0.698404 1.435899 5 1 0 -1.126322 2.444184 0.191927 6 1 0 -1.127077 -2.444352 0.191720 7 1 0 -0.320602 -1.254803 2.244932 8 1 0 -0.319481 1.253974 2.244881 9 6 0 -2.376239 0.761687 -0.513508 10 1 0 -2.329702 1.145692 -1.567185 11 1 0 -3.349975 1.128769 -0.083101 12 6 0 -2.375502 -0.761272 -0.514933 13 1 0 -3.349899 -1.130326 -0.087773 14 1 0 -2.326132 -1.143093 -1.569242 15 8 0 2.181789 0.000094 0.214133 16 6 0 1.493173 1.139632 -0.246752 17 6 0 1.493144 -1.139600 -0.246405 18 6 0 0.302511 0.704122 -1.027990 19 8 0 1.975954 2.219664 0.053658 20 6 0 0.302414 -0.704363 -1.027791 21 8 0 1.976012 -2.219515 0.054269 22 1 0 -0.118104 1.348712 -1.803919 23 1 0 -0.118055 -1.349156 -1.803633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714503 0.000000 3 C 2.394417 1.393042 0.000000 4 C 1.393047 2.394475 1.397235 0.000000 5 H 1.102361 3.805911 3.394219 2.165740 0.000000 6 H 3.805962 1.102366 2.165643 3.394198 4.888536 7 H 3.395451 2.172303 1.100631 2.171798 4.306567 8 H 2.172348 3.395449 2.171811 1.100628 2.506434 9 C 1.490541 2.521097 2.891443 2.496614 2.211499 10 H 2.151923 3.293795 3.834694 3.391840 2.495732 11 H 2.120456 3.259313 3.472334 2.984081 2.598189 12 C 2.521054 1.490562 2.496895 2.891884 3.512129 13 H 3.261169 2.120700 2.986133 3.475285 4.218962 14 H 3.292067 2.151787 3.391395 3.833693 4.172507 15 O 3.715962 3.716349 3.313746 3.313244 4.113110 16 C 2.830988 3.768712 3.399029 2.892467 2.959063 17 C 3.768375 2.831145 2.892477 3.398328 4.460633 18 C 2.162518 2.915395 3.048700 2.706615 2.560776 19 O 3.373668 4.840902 4.270275 3.468373 3.113462 20 C 2.915339 2.162306 2.706497 3.048326 3.666381 21 O 4.840539 3.373897 3.468248 4.269457 5.602992 22 H 2.399495 3.616534 3.895946 3.377695 2.489973 23 H 3.616741 2.399128 3.377440 3.895721 4.403213 6 7 8 9 10 6 H 0.000000 7 H 2.506215 0.000000 8 H 4.306425 2.508777 0.000000 9 C 3.512327 3.987590 3.475818 0.000000 10 H 4.174742 4.932656 4.310981 1.122435 0.000000 11 H 4.217108 4.503139 3.823489 1.126126 1.801041 12 C 2.211489 3.476067 3.988109 1.522960 2.178496 13 H 2.597252 3.825395 4.506616 2.170018 2.899952 14 H 2.496396 4.310749 4.931543 2.178365 2.288789 15 O 4.113929 3.458449 3.457240 4.678152 4.983878 16 C 4.461268 3.902767 3.083347 3.896968 4.044497 17 C 2.959711 3.083781 3.901450 4.319532 4.645554 18 C 3.666648 3.864929 3.376521 2.728316 2.722914 19 O 5.603651 4.706142 3.317083 4.624820 4.724322 20 C 2.560901 3.376663 3.864223 3.096607 3.262159 21 O 3.114258 3.317244 4.704593 5.305849 5.700255 22 H 4.403173 4.817934 4.054911 2.666258 2.233478 23 H 2.489781 4.054726 4.817398 3.349549 3.342388 11 12 13 14 15 11 H 0.000000 12 C 2.169869 0.000000 13 H 2.259100 1.126106 0.000000 14 H 2.901418 1.122405 1.800837 0.000000 15 O 5.653554 4.677619 5.654075 4.980829 0.000000 16 C 4.845925 4.318797 5.351012 4.641864 1.408955 17 C 5.350511 3.896365 4.845649 4.041878 1.408982 18 C 3.796550 3.095539 4.193960 3.258055 2.360130 19 O 5.438224 5.305134 6.293421 5.696480 2.234863 20 C 4.194372 2.727178 3.795322 2.719357 2.360230 21 O 6.292537 4.624515 5.437999 4.722596 2.234852 22 H 3.668048 3.348038 4.419873 3.337596 3.343772 23 H 4.421046 2.665037 3.665635 2.230023 3.343820 16 17 18 19 20 16 C 0.000000 17 C 2.279232 0.000000 18 C 1.489187 2.329763 0.000000 19 O 1.220571 3.407022 2.503446 0.000000 20 C 2.329860 1.489239 1.408485 3.538390 0.000000 21 O 3.406995 1.220567 3.538297 4.439179 2.503492 22 H 2.250488 3.348681 1.092922 2.931592 2.234798 23 H 3.348730 2.250518 2.234826 4.535513 1.092923 21 22 23 21 O 0.000000 22 H 4.535463 0.000000 23 H 2.931628 2.697867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303331 1.357194 0.297180 2 6 0 -1.303647 -1.357309 0.296696 3 6 0 -0.846550 -0.698907 1.436053 4 6 0 -0.846101 0.698328 1.436222 5 1 0 -1.153025 2.444178 0.191940 6 1 0 -1.153783 -2.444359 0.191459 7 1 0 -0.350024 -1.254924 2.245803 8 1 0 -0.348902 1.253853 2.245893 9 6 0 -2.402009 0.761721 -0.515242 10 1 0 -2.354077 1.145785 -1.568835 11 1 0 -3.376313 1.128780 -0.086104 12 6 0 -2.401271 -0.761238 -0.516751 13 1 0 -3.376232 -1.130315 -0.090901 14 1 0 -2.350505 -1.143001 -1.571015 15 8 0 2.155052 0.000084 0.218387 16 6 0 1.467048 1.139648 -0.243346 17 6 0 1.467016 -1.139584 -0.243125 18 6 0 0.277420 0.704183 -1.026182 19 8 0 1.949432 2.219663 0.057763 20 6 0 0.277322 -0.704303 -1.026062 21 8 0 1.949485 -2.219516 0.058128 22 1 0 -0.142168 1.348815 -1.802631 23 1 0 -0.142120 -1.349052 -1.802495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577633 0.8580690 0.6509436 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6189559513 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046882632E-01 A.U. after 10 cycles Convg = 0.4311D-08 -V/T = 0.9989 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 -0.000002697 0.000012111 -0.000015615 2 6 -0.000020718 0.000011679 -0.000017010 3 6 0.000000147 -0.000006092 0.000004533 4 6 -0.000000731 0.000007070 -0.000000651 5 1 0.000003013 0.000000647 0.000006211 6 1 0.000000662 -0.000000892 -0.000003284 7 1 0.000006233 -0.000000957 -0.000002160 8 1 0.000002081 0.000000917 -0.000000823 9 6 0.000010934 -0.000000026 0.000013017 10 1 0.000006119 -0.000012078 0.000012955 11 1 -0.000003340 0.000011227 -0.000014950 12 6 0.000005120 -0.000008687 0.000016056 13 1 0.000001122 0.000009121 0.000012937 14 1 -0.000008941 -0.000010247 -0.000023158 15 8 -0.000008000 -0.000014583 0.000004189 16 6 0.000008822 0.000003158 0.000011925 17 6 0.000013442 -0.000003208 0.000001050 18 6 -0.000058242 -0.000001733 -0.000008109 19 8 0.000005475 -0.000005446 -0.000000777 20 6 0.000046494 0.000006536 0.000007836 21 8 0.000001663 0.000003854 0.000001882 22 1 -0.000015492 0.000002255 0.000003026 23 1 0.000006835 -0.000004629 -0.000009080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058242 RMS 0.000012473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018785 RMS 0.000002670 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00008 0.00113 0.00228 0.00254 Eigenvalues --- 0.00436 0.00469 0.00561 0.00584 0.00627 Eigenvalues --- 0.00668 0.00739 0.00848 0.00882 0.01032 Eigenvalues --- 0.01137 0.01295 0.01392 0.01464 0.01670 Eigenvalues --- 0.01784 0.01988 0.02044 0.02117 0.02140 Eigenvalues --- 0.02497 0.02666 0.03303 0.03313 0.03626 Eigenvalues --- 0.04281 0.04292 0.05041 0.05078 0.05320 Eigenvalues --- 0.05768 0.06370 0.06898 0.07448 0.12454 Eigenvalues --- 0.13726 0.15668 0.16661 0.22101 0.24979 Eigenvalues --- 0.26891 0.27314 0.28467 0.29674 0.29993 Eigenvalues --- 0.30551 0.34928 0.35215 0.37879 0.38560 Eigenvalues --- 0.39248 0.39576 0.41572 0.41704 0.46472 Eigenvalues --- 0.66273 1.31116 1.32000 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R4 1 0.30572 0.30558 0.19739 0.19732 0.14763 R10 R12 R6 R16 R19 1 0.14734 0.14064 0.14051 0.13164 0.13145 RFO step: Lambda0=5.901368803D-11 Lambda=-2.55468682D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100751 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R3 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81671 R4 5.34979 0.00000 0.00000 0.00112 0.00112 5.35091 R5 4.08657 0.00000 0.00000 -0.00006 -0.00006 4.08651 R6 4.53439 0.00000 0.00000 -0.00018 -0.00018 4.53421 R7 2.63247 0.00000 0.00000 0.00006 0.00006 2.63252 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81675 -0.00001 0.00000 -0.00003 -0.00003 2.81672 R10 5.35009 0.00000 0.00000 -0.00215 -0.00215 5.34794 R11 4.08617 0.00000 0.00000 -0.00008 -0.00008 4.08608 R12 4.53369 0.00000 0.00000 0.00045 0.00045 4.53414 R13 2.64039 0.00001 0.00000 0.00001 0.00001 2.64040 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 5.46599 0.00000 0.00000 -0.00096 -0.00096 5.46503 R16 5.11454 0.00000 0.00000 0.00015 0.00015 5.11469 R17 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R18 5.46597 0.00000 0.00000 -0.00064 -0.00064 5.46533 R19 5.11476 0.00000 0.00000 -0.00043 -0.00043 5.11433 R20 5.59182 0.00000 0.00000 0.00265 0.00265 5.59447 R21 4.83917 0.00000 0.00000 0.00024 0.00024 4.83941 R22 5.59304 0.00000 0.00000 -0.00355 -0.00355 5.58949 R23 4.83940 0.00000 0.00000 -0.00034 -0.00034 4.83906 R24 2.12109 -0.00001 0.00000 0.00004 0.00005 2.12114 R25 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R26 2.87798 0.00001 0.00000 0.00001 0.00001 2.87799 R27 5.15577 -0.00001 0.00000 -0.00080 -0.00080 5.15496 R28 5.03850 -0.00001 0.00000 0.00028 0.00028 5.03878 R29 5.14556 0.00000 0.00000 -0.00438 -0.00438 5.14118 R30 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R31 2.12104 0.00002 0.00000 0.00003 0.00003 2.12107 R32 5.15362 0.00000 0.00000 0.00097 0.00097 5.15459 R33 5.03619 0.00001 0.00000 0.00045 0.00044 5.03664 R34 5.13884 0.00001 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-0.00101 2.37064 D197 2.76404 0.00000 0.00000 -0.00148 -0.00148 2.76256 D198 -0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00028 D199 -2.64807 0.00000 0.00000 -0.00060 -0.00060 -2.64867 D200 -1.77199 0.00000 0.00000 -0.00137 -0.00137 -1.77336 D201 -2.21786 0.00000 0.00000 -0.00094 -0.00094 -2.21880 D202 -1.78020 0.00000 0.00000 -0.00214 -0.00214 -1.78234 D203 -1.26318 0.00000 0.00000 -0.00118 -0.00118 -1.26436 D204 -0.87079 0.00000 0.00000 -0.00165 -0.00165 -0.87244 D205 2.64832 0.00000 0.00000 -0.00041 -0.00041 2.64791 D206 0.00029 0.00000 0.00000 -0.00077 -0.00077 -0.00048 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007275 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-1.276940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277072 1.357195 0.297255 2 6 0 -1.276105 -1.357314 0.297095 3 6 0 -0.817505 -0.698586 1.435696 4 6 0 -0.818133 0.698652 1.435803 5 1 0 -1.127635 2.444303 0.191961 6 1 0 -1.125655 -2.444248 0.191485 7 1 0 -0.319107 -1.254189 2.244578 8 1 0 -0.320362 1.254574 2.244855 9 6 0 -2.375821 0.761061 -0.514579 10 1 0 -2.327107 1.143415 -1.568783 11 1 0 -3.350174 1.129471 -0.086744 12 6 0 -2.375972 -0.761905 -0.513775 13 1 0 -3.349680 -1.129688 -0.083923 14 1 0 -2.328951 -1.145351 -1.567618 15 8 0 2.181376 -0.000894 0.214663 16 6 0 1.493451 1.139350 -0.245501 17 6 0 1.492516 -1.139875 -0.247325 18 6 0 0.302825 0.705083 -1.027516 19 8 0 1.976697 2.218891 0.055915 20 6 0 0.302081 -0.703389 -1.028459 21 8 0 1.974981 -2.220270 0.052281 22 1 0 -0.117079 1.350569 -1.803101 23 1 0 -0.118903 -1.347323 -1.804745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714509 0.000000 3 C 2.394470 1.393072 0.000000 4 C 1.393052 2.394450 1.397238 0.000000 5 H 1.102371 3.805968 3.394232 2.165695 0.000000 6 H 3.805928 1.102368 2.165722 3.394218 4.888552 7 H 3.395451 2.172365 1.100629 2.171804 4.306483 8 H 2.172319 3.395464 2.171802 1.100632 2.506296 9 C 1.490537 2.521052 2.891798 2.496853 2.211441 10 H 2.151830 3.292377 3.833896 3.391511 2.496249 11 H 2.120629 3.260858 3.474771 2.985798 2.597333 12 C 2.521098 1.490546 2.496651 2.891529 3.512289 13 H 3.259692 2.120543 2.984460 3.472913 4.217465 14 H 3.293470 2.151875 3.391750 3.834508 4.174314 15 O 3.716462 3.714949 3.312248 3.313246 4.114493 16 C 2.831579 3.768047 3.397786 2.892130 2.960467 17 C 3.768627 2.830007 2.891971 3.398852 4.461446 18 C 2.162486 2.915664 3.048417 2.706387 2.560903 19 O 3.374578 4.840262 4.268845 3.467894 3.115477 20 C 2.915004 2.162263 2.706576 3.048472 3.666262 21 O 4.840881 3.372565 3.468046 4.270331 5.603926 22 H 2.399401 3.617567 3.896080 3.377420 2.489528 23 H 3.615823 2.399364 3.377775 3.895649 4.402363 6 7 8 9 10 6 H 0.000000 7 H 2.506382 0.000000 8 H 4.306519 2.508763 0.000000 9 C 3.512186 3.988013 3.476053 0.000000 10 H 4.172932 4.931763 4.310825 1.122459 0.000000 11 H 4.218692 4.506025 3.825149 1.126114 1.800916 12 C 2.211552 3.475852 3.987701 1.522966 2.178456 13 H 2.598116 3.823845 4.503852 2.169976 2.901286 14 H 2.495896 4.310934 4.932446 2.178416 2.288768 15 O 4.111809 3.455969 3.457828 4.677650 4.981620 16 C 4.460140 3.900627 3.083029 3.897021 4.043235 17 C 2.957832 3.082958 3.902675 4.318451 4.642110 18 C 3.666717 3.864214 3.376199 2.727890 2.720596 19 O 5.602485 4.703536 3.316300 4.625489 4.724301 20 C 2.560719 3.376688 3.864665 3.095133 3.258107 21 O 3.111831 3.316975 4.706435 5.304635 5.696507 22 H 4.404116 4.817601 4.054194 2.666407 2.232048 23 H 2.490327 4.055338 4.817646 3.347162 3.337007 11 12 13 14 15 11 H 0.000000 12 C 2.169960 0.000000 13 H 2.259161 1.126120 0.000000 14 H 2.900121 1.122420 1.800968 0.000000 15 O 5.653903 4.677518 5.652956 4.982906 0.000000 16 C 4.846236 4.319626 5.350753 4.645278 1.408952 17 C 5.350455 3.896031 4.844964 4.043119 1.408985 18 C 3.795992 3.097085 4.194943 3.262217 2.360162 19 O 5.439002 5.306168 6.293078 5.700227 2.234846 20 C 4.193467 2.727689 3.795950 2.721828 2.360212 21 O 6.292645 4.623640 5.436906 4.722643 2.234860 22 H 3.667106 3.350746 4.422325 3.343269 3.343757 23 H 4.418953 2.665272 3.666949 2.231890 3.343974 16 17 18 19 20 16 C 0.000000 17 C 2.279225 0.000000 18 C 1.489203 2.329793 0.000000 19 O 1.220569 3.407006 2.503455 0.000000 20 C 2.329822 1.489237 1.408473 3.538351 0.000000 21 O 3.406992 1.220570 3.538328 4.439163 2.503502 22 H 2.250453 3.348663 1.092933 2.931522 2.234840 23 H 3.348800 2.250614 2.234795 4.535579 1.092931 21 22 23 21 O 0.000000 22 H 4.535422 0.000000 23 H 2.931712 2.697893 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303746 -1.357649 0.296055 2 6 0 1.302950 1.356860 0.297828 3 6 0 0.845693 0.697351 1.436517 4 6 0 0.846233 -0.699887 1.435628 5 1 0 1.154112 -2.444672 0.190168 6 1 0 1.152441 2.443879 0.193175 7 1 0 0.348315 1.252409 2.246399 8 1 0 0.349411 -1.256354 2.244889 9 6 0 2.401545 -0.761005 -0.516690 10 1 0 2.351524 -1.142605 -1.571106 11 1 0 3.376394 -1.129780 -0.090303 12 6 0 2.401793 0.761960 -0.514802 13 1 0 3.376046 1.129376 -0.085873 14 1 0 2.353514 1.146160 -1.568314 15 8 0 -2.154714 0.000714 0.218634 16 6 0 -1.467421 -1.139244 -0.243177 17 6 0 -1.466345 1.139981 -0.243380 18 6 0 -0.277719 -0.704495 -1.026330 19 8 0 -1.950369 -2.218970 0.058058 20 6 0 -0.276887 0.703978 -1.026271 21 8 0 -1.948377 2.220193 0.057582 22 1 0 0.141200 -1.349454 -1.802884 23 1 0 0.143193 1.348438 -1.802609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577729 0.8581672 0.6509992 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6266843512 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047313802E-01 A.U. after 18 cycles Convg = 0.5362D-08 -V/T = 0.9989 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 0.000006147 0.000008253 -0.000008628 2 6 -0.000017496 0.000014998 -0.000000759 3 6 -0.000000241 -0.000000290 -0.000008259 4 6 -0.000002855 0.000000996 -0.000004858 5 1 0.000002701 -0.000003024 0.000003606 6 1 -0.000000122 0.000003078 0.000000469 7 1 0.000001249 -0.000002011 -0.000001276 8 1 -0.000000718 0.000001013 -0.000000057 9 6 0.000002095 0.000006696 -0.000008721 10 1 0.000000329 -0.000008326 0.000012247 11 1 0.000001909 -0.000002083 0.000005081 12 6 0.000008086 -0.000000319 0.000004890 13 1 -0.000001265 0.000001109 -0.000004775 14 1 -0.000002519 0.000000656 -0.000002220 15 8 -0.000003022 -0.000016513 -0.000008764 16 6 0.000011352 0.000009997 0.000009825 17 6 0.000009020 0.000003260 -0.000000962 18 6 -0.000053687 0.000011902 -0.000003735 19 8 0.000003601 -0.000001639 0.000002802 20 6 0.000039033 -0.000029620 0.000008861 21 8 -0.000000868 0.000004793 0.000001205 22 1 -0.000009990 -0.000002880 0.000004311 23 1 0.000007263 -0.000000047 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053687 RMS 0.000010692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009767 RMS 0.000001984 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02303 0.00033 0.00120 0.00231 0.00256 Eigenvalues --- 0.00439 0.00467 0.00564 0.00587 0.00632 Eigenvalues --- 0.00670 0.00739 0.00852 0.00895 0.01033 Eigenvalues --- 0.01137 0.01295 0.01394 0.01471 0.01670 Eigenvalues --- 0.01784 0.01988 0.02044 0.02116 0.02140 Eigenvalues --- 0.02498 0.02666 0.03304 0.03313 0.03633 Eigenvalues --- 0.04280 0.04293 0.05041 0.05078 0.05322 Eigenvalues --- 0.05769 0.06370 0.06899 0.07450 0.12450 Eigenvalues --- 0.13727 0.15673 0.16663 0.22104 0.24988 Eigenvalues --- 0.26892 0.27312 0.28468 0.29673 0.29995 Eigenvalues --- 0.30552 0.34929 0.35216 0.37880 0.38560 Eigenvalues --- 0.39247 0.39576 0.41572 0.41704 0.46472 Eigenvalues --- 0.66274 1.31117 1.32001 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R10 1 0.30572 0.30559 0.19747 0.19726 0.14789 R4 R12 R6 R16 R19 1 0.14763 0.14078 0.14006 0.13161 0.13135 RFO step: Lambda0=4.350923042D-10 Lambda=-1.48390484D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058263 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R2 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R3 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81669 R4 5.35091 0.00000 0.00000 -0.00094 -0.00094 5.34997 R5 4.08651 0.00000 0.00000 -0.00010 -0.00010 4.08641 R6 4.53421 0.00000 0.00000 -0.00026 -0.00026 4.53395 R7 2.63252 0.00000 0.00000 -0.00003 -0.00003 2.63250 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81672 -0.00001 0.00000 -0.00004 -0.00004 2.81669 R10 5.34794 0.00000 0.00000 0.00188 0.00188 5.34982 R11 4.08608 0.00000 0.00000 0.00016 0.00015 4.08624 R12 4.53414 0.00000 0.00000 -0.00011 -0.00011 4.53403 R13 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 5.46503 0.00000 0.00000 0.00050 0.00050 5.46553 R16 5.11469 0.00000 0.00000 -0.00034 -0.00034 5.11435 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 5.46533 0.00000 0.00000 0.00028 0.00028 5.46562 R19 5.11433 0.00000 0.00000 0.00005 0.00005 5.11438 R20 5.59447 0.00000 0.00000 -0.00199 -0.00199 5.59248 R21 4.83941 0.00000 0.00000 -0.00005 -0.00005 4.83936 R22 5.58949 0.00000 0.00000 0.00280 0.00280 5.59230 R23 4.83906 0.00000 0.00000 0.00010 0.00010 4.83916 R24 2.12114 -0.00001 0.00000 -0.00006 -0.00006 2.12108 R25 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R26 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R27 5.15496 0.00000 0.00000 -0.00012 -0.00012 5.15484 R28 5.03878 -0.00001 0.00000 -0.00136 -0.00136 5.03742 R29 5.14118 0.00000 0.00000 0.00128 0.00128 5.14247 R30 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R31 2.12107 0.00000 0.00000 0.00004 0.00004 2.12111 R32 5.15459 0.00000 0.00000 0.00024 0.00024 5.15482 R33 5.03664 0.00000 0.00000 0.00099 0.00099 5.03763 R34 5.14351 0.00000 0.00000 -0.00108 -0.00108 5.14243 R35 2.66253 0.00001 0.00000 0.00003 0.00003 2.66256 R36 2.66260 -0.00001 0.00000 -0.00005 -0.00005 2.66254 R37 2.81419 0.00001 0.00000 0.00004 0.00004 2.81423 R38 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R39 2.81425 0.00000 0.00000 0.00000 0.00000 2.81425 R40 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R41 2.66163 0.00001 0.00000 0.00002 0.00002 2.66165 R42 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R43 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 A1 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A2 2.09317 0.00000 0.00000 -0.00014 -0.00014 2.09303 A3 2.15899 0.00000 0.00000 0.00015 0.00015 2.15915 A4 2.02897 0.00000 0.00000 0.00011 0.00011 2.02908 A5 1.42384 0.00000 0.00000 0.00043 0.00043 1.42427 A6 2.19702 0.00000 0.00000 0.00020 0.00020 2.19722 A7 0.87496 0.00000 0.00000 0.00017 0.00017 0.87513 A8 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09391 A9 2.09285 0.00000 0.00000 0.00017 0.00017 2.09303 A10 2.15945 0.00000 0.00000 -0.00026 -0.00026 2.15919 A11 2.02913 0.00000 0.00000 -0.00006 -0.00006 2.02907 A12 1.42464 0.00000 0.00000 -0.00039 -0.00039 1.42424 A13 2.19758 0.00000 0.00000 -0.00029 -0.00029 2.19729 A14 0.87542 0.00000 0.00000 -0.00027 -0.00027 0.87515 A15 2.06323 0.00000 0.00000 0.00003 0.00003 2.06326 A16 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A17 2.10012 0.00000 0.00000 0.00000 0.00001 2.10013 A18 1.72439 0.00000 0.00000 -0.00049 -0.00049 1.72391 A19 1.57283 0.00000 0.00000 0.00008 0.00008 1.57291 A20 1.55976 0.00000 0.00000 -0.00011 -0.00011 1.55965 A21 2.07247 0.00000 0.00000 -0.00029 -0.00029 2.07218 A22 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06327 A23 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A24 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A25 1.72336 0.00000 0.00000 0.00047 0.00046 1.72383 A26 1.57292 0.00000 0.00000 -0.00008 -0.00008 1.57284 A27 1.55968 0.00000 0.00000 0.00002 0.00002 1.55971 A28 2.07207 0.00000 0.00000 0.00016 0.00016 2.07223 A29 1.92123 0.00000 0.00000 0.00008 0.00008 1.92131 A30 1.87553 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Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-7.398321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276723 1.357189 0.297469 2 6 0 -1.276639 -1.357332 0.296917 3 6 0 -0.817875 -0.698906 1.435610 4 6 0 -0.817915 0.698337 1.435886 5 1 0 -1.126773 2.444227 0.192239 6 1 0 -1.126676 -2.444333 0.191294 7 1 0 -0.319756 -1.254823 2.244451 8 1 0 -0.319831 1.253960 2.244950 9 6 0 -2.375958 0.761541 -0.514045 10 1 0 -2.328071 1.144609 -1.567992 11 1 0 -3.350022 1.129517 -0.085170 12 6 0 -2.375917 -0.761426 -0.514349 13 1 0 -3.349963 -1.129617 -0.085620 14 1 0 -2.328009 -1.144092 -1.568461 15 8 0 2.181646 -0.000069 0.214410 16 6 0 1.493120 1.139617 -0.246276 17 6 0 1.493145 -1.139612 -0.246645 18 6 0 0.302453 0.704377 -1.027732 19 8 0 1.976016 2.219524 0.054390 20 6 0 0.302491 -0.704106 -1.027991 21 8 0 1.976010 -2.219615 0.053721 22 1 0 -0.118112 1.349221 -1.803486 23 1 0 -0.117975 -1.348655 -1.804054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714521 0.000000 3 C 2.394458 1.393058 0.000000 4 C 1.393048 2.394463 1.397243 0.000000 5 H 1.102366 3.805952 3.394212 2.165683 0.000000 6 H 3.805963 1.102368 2.165686 3.394218 4.888560 7 H 3.395457 2.172330 1.100631 2.171813 4.306485 8 H 2.172321 3.395462 2.171812 1.100632 2.506294 9 C 1.490527 2.521068 2.891657 2.496742 2.211501 10 H 2.151852 3.292887 3.834170 3.391609 2.496105 11 H 2.120570 3.260265 3.473855 2.985145 2.597740 12 C 2.521072 1.490526 2.496746 2.891659 3.512241 13 H 3.260258 2.120581 2.985150 3.473854 4.218073 14 H 3.292917 2.151856 3.391627 3.834192 4.173615 15 O 3.716095 3.716006 3.313130 3.313177 4.113479 16 C 2.831082 3.768472 3.398472 2.892279 2.959415 17 C 3.768586 2.831001 2.892235 3.398524 4.460996 18 C 2.162433 2.915283 3.048343 2.706413 2.560877 19 O 3.373873 4.840711 4.269758 3.468226 3.113967 20 C 2.915424 2.162345 2.706396 3.048417 3.666573 21 O 4.840786 3.373781 3.468136 4.269759 5.603380 22 H 2.399261 3.616532 3.895669 3.377411 2.489850 23 H 3.616723 2.399303 3.377493 3.895805 4.403273 6 7 8 9 10 6 H 0.000000 7 H 2.506293 0.000000 8 H 4.306492 2.508783 0.000000 9 C 3.512240 3.987855 3.475944 0.000000 10 H 4.173600 4.932070 4.310860 1.122425 0.000000 11 H 4.218069 4.504966 3.824527 1.126118 1.800937 12 C 2.211495 3.475947 3.987857 1.522967 2.178399 13 H 2.597723 3.824534 4.504964 2.169956 2.900654 14 H 2.496110 4.310874 4.932092 2.178423 2.288701 15 O 4.113387 3.457237 3.457321 4.677868 4.982448 16 C 4.460885 3.901741 3.083191 3.896717 4.043323 17 C 2.959316 3.083090 3.901809 4.319241 4.643847 18 C 3.666444 3.864297 3.376347 2.727825 2.721276 19 O 5.603302 4.705106 3.316893 4.624772 4.723635 20 C 2.560773 3.376293 3.864382 3.096183 3.260245 21 O 3.113853 3.316725 4.705114 5.305589 5.698515 22 H 4.403112 4.817416 4.054577 2.665688 2.231869 23 H 2.489859 4.054616 4.817549 3.348960 3.340152 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.259134 1.126117 0.000000 14 H 2.900683 1.122444 1.800948 0.000000 15 O 5.653766 4.677834 5.653724 4.982410 0.000000 16 C 4.845831 4.319175 5.350765 4.643763 1.408966 17 C 5.350821 3.896708 4.845795 4.043320 1.408958 18 C 3.796017 3.096096 4.194193 3.260147 2.360196 19 O 5.438224 5.305549 6.293044 5.698437 2.234834 20 C 4.194274 2.727816 3.795990 2.721254 2.360181 21 O 6.293059 4.624747 5.438152 4.723643 2.234836 22 H 3.666895 3.348789 4.420470 3.339984 3.343856 23 H 4.420637 2.665798 3.666980 2.231950 3.343820 16 17 18 19 20 16 C 0.000000 17 C 2.279229 0.000000 18 C 1.489226 2.329837 0.000000 19 O 1.220568 3.406990 2.503491 0.000000 20 C 2.329805 1.489236 1.408483 3.538340 0.000000 21 O 3.406997 1.220568 3.538371 4.439139 2.503505 22 H 2.250535 3.348760 1.092929 2.931638 2.234827 23 H 3.348701 2.250539 2.234810 4.535472 1.092935 21 22 23 21 O 0.000000 22 H 4.535544 0.000000 23 H 2.931667 2.697876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303565 1.357244 0.296976 2 6 0 -1.303420 -1.357277 0.296886 3 6 0 -0.846096 -0.698646 1.436040 4 6 0 -0.846167 0.698597 1.436077 5 1 0 -1.153507 2.444268 0.191748 6 1 0 -1.153301 -2.444292 0.191636 7 1 0 -0.348977 -1.254414 2.245598 8 1 0 -0.349108 1.254369 2.245669 9 6 0 -2.401771 0.761433 -0.515812 10 1 0 -2.352574 1.144323 -1.569763 11 1 0 -3.376379 1.129461 -0.088219 12 6 0 -2.401695 -0.761534 -0.515856 13 1 0 -3.376269 -1.129673 -0.088284 14 1 0 -2.352460 -1.144378 -1.569842 15 8 0 2.154935 0.000050 0.218474 16 6 0 1.466961 1.139643 -0.243266 17 6 0 1.467037 -1.139587 -0.243247 18 6 0 0.277282 0.704243 -1.026137 19 8 0 1.949456 2.219611 0.057819 20 6 0 0.277351 -0.704241 -1.026157 21 8 0 1.949550 -2.219528 0.057906 22 1 0 -0.142327 1.348945 -1.802527 23 1 0 -0.142128 -1.348931 -1.802635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578027 0.8580845 0.6509454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212981574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048010884E-01 A.U. after 18 cycles Convg = 0.7750D-08 -V/T = 0.9989 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 0.000003569 -0.000001314 -0.000000387 2 6 0.000003489 -0.000002966 0.000006804 3 6 -0.000001765 -0.000001428 -0.000003726 4 6 0.000000657 -0.000001223 0.000001624 5 1 -0.000000469 -0.000000492 -0.000000264 6 1 -0.000000334 0.000000879 0.000000100 7 1 -0.000000443 0.000000158 -0.000000047 8 1 0.000000214 -0.000000360 -0.000000003 9 6 -0.000002861 -0.000002138 0.000000374 10 1 -0.000000013 0.000002551 -0.000002474 11 1 0.000000007 -0.000000751 -0.000000175 12 6 -0.000002213 -0.000000363 -0.000008501 13 1 0.000000529 -0.000000372 0.000000133 14 1 -0.000000636 0.000002905 0.000007869 15 8 -0.000001600 0.000001903 -0.000001298 16 6 0.000001542 0.000002840 0.000002684 17 6 -0.000003971 0.000003164 0.000000354 18 6 0.000006801 0.000004269 -0.000000917 19 8 0.000000244 0.000000932 0.000000923 20 6 -0.000003263 -0.000008301 -0.000003926 21 8 0.000000062 0.000000295 -0.000001603 22 1 0.000001305 -0.000000827 -0.000001461 23 1 -0.000000852 0.000000637 0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008501 RMS 0.000002743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005676 RMS 0.000000693 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02314 0.00032 0.00117 0.00232 0.00253 Eigenvalues --- 0.00412 0.00454 0.00566 0.00587 0.00635 Eigenvalues --- 0.00672 0.00739 0.00854 0.00924 0.01029 Eigenvalues --- 0.01135 0.01294 0.01396 0.01484 0.01671 Eigenvalues --- 0.01784 0.01988 0.02039 0.02116 0.02141 Eigenvalues --- 0.02498 0.02665 0.03304 0.03314 0.03646 Eigenvalues --- 0.04280 0.04293 0.05041 0.05078 0.05324 Eigenvalues --- 0.05771 0.06368 0.06899 0.07451 0.12445 Eigenvalues --- 0.13723 0.15676 0.16659 0.22104 0.24993 Eigenvalues --- 0.26892 0.27310 0.28468 0.29671 0.29997 Eigenvalues --- 0.30553 0.34928 0.35217 0.37879 0.38561 Eigenvalues --- 0.39246 0.39576 0.41571 0.41704 0.46473 Eigenvalues --- 0.66275 1.31116 1.32000 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R4 1 0.30592 0.30535 0.19764 0.19634 0.14948 R10 R12 R6 R16 R19 1 0.14880 0.14079 0.13840 0.13200 0.13124 RFO step: Lambda0=1.605847399D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63248 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00001 0.00001 2.81669 R4 5.34997 0.00000 0.00000 -0.00012 -0.00012 5.34985 R5 4.08641 0.00000 0.00000 -0.00005 -0.00005 4.08636 R6 4.53395 0.00000 0.00000 0.00006 0.00006 4.53401 R7 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R10 5.34982 0.00000 0.00000 -0.00001 -0.00001 5.34981 R11 4.08624 0.00000 0.00000 0.00004 0.00004 4.08628 R12 4.53403 0.00000 0.00000 -0.00005 -0.00005 4.53397 R13 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 5.46553 0.00000 0.00000 -0.00005 -0.00005 5.46548 R16 5.11435 0.00000 0.00000 0.00000 0.00000 5.11435 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 5.46562 0.00000 0.00000 -0.00009 -0.00009 5.46552 R19 5.11438 0.00000 0.00000 0.00001 0.00001 5.11439 R20 5.59248 0.00000 0.00000 -0.00015 -0.00015 5.59233 R21 4.83936 0.00000 0.00000 -0.00008 -0.00008 4.83927 R22 5.59230 0.00000 0.00000 0.00004 0.00004 5.59234 R23 4.83916 0.00000 0.00000 0.00007 0.00007 4.83923 R24 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R26 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R27 5.15484 0.00000 0.00000 0.00003 0.00003 5.15487 R28 5.03742 0.00000 0.00000 0.00013 0.00013 5.03755 R29 5.14247 0.00000 0.00000 0.00005 0.00005 5.14252 R30 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R31 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12109 R32 5.15482 0.00000 0.00000 0.00000 0.00000 5.15482 R33 5.03763 0.00000 0.00000 -0.00008 -0.00008 5.03755 R34 5.14243 0.00000 0.00000 0.00001 0.00001 5.14243 R35 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R36 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R37 2.81423 0.00000 0.00000 0.00000 0.00000 2.81423 R38 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R39 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R40 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R41 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R42 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R43 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A3 2.15915 0.00000 0.00000 0.00002 0.00002 2.15917 A4 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A5 1.42427 0.00000 0.00000 -0.00001 -0.00001 1.42426 A6 2.19722 0.00000 0.00000 0.00005 0.00005 2.19727 A7 0.87513 0.00000 0.00000 0.00001 0.00001 0.87515 A8 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A9 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A10 2.15919 0.00000 0.00000 -0.00001 -0.00001 2.15918 A11 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A12 1.42424 0.00000 0.00000 0.00001 0.00001 1.42426 A13 2.19729 0.00000 0.00000 -0.00002 -0.00002 2.19728 A14 0.87515 0.00000 0.00000 0.00001 0.00001 0.87515 A15 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A16 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 1.72391 0.00000 0.00000 -0.00004 -0.00004 1.72387 A19 1.57291 0.00000 0.00000 -0.00003 -0.00003 1.57288 A20 1.55965 0.00000 0.00000 0.00003 0.00003 1.55968 A21 2.07218 0.00000 0.00000 0.00003 0.00003 2.07220 A22 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A23 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A24 2.10013 0.00000 0.00000 0.00000 0.00000 2.10012 A25 1.72383 0.00000 0.00000 0.00004 0.00004 1.72387 A26 1.57284 0.00000 0.00000 0.00003 0.00003 1.57287 A27 1.55971 0.00000 0.00000 -0.00003 -0.00003 1.55968 A28 2.07223 0.00000 0.00000 -0.00002 -0.00002 2.07220 A29 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A30 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A31 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A32 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A33 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A34 0.96966 0.00000 0.00000 0.00001 0.00001 0.96967 A35 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A36 2.75946 0.00000 0.00000 -0.00002 -0.00002 2.75944 A37 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 A38 1.54978 0.00000 0.00000 0.00002 0.00002 1.54980 A39 1.79296 0.00000 0.00000 0.00001 0.00001 1.79297 A40 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A41 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A42 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A43 1.90377 0.00000 0.00000 0.00000 0.00000 1.90378 A44 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A45 1.54985 0.00000 0.00000 -0.00002 -0.00002 1.54983 A46 1.79302 0.00000 0.00000 -0.00001 -0.00001 1.79301 A47 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A48 2.75941 0.00000 0.00000 0.00001 0.00001 2.75942 A49 2.57697 0.00000 0.00000 0.00001 0.00001 2.57698 A50 0.96964 0.00000 0.00000 0.00001 0.00001 0.96965 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 2.06857 0.00000 0.00000 -0.00003 -0.00003 2.06854 A53 1.84603 0.00000 0.00000 0.00000 0.00000 1.84602 A54 0.75789 0.00000 0.00000 0.00002 0.00002 0.75791 A55 1.64776 0.00000 0.00000 -0.00004 -0.00004 1.64772 A56 1.88372 0.00000 0.00000 -0.00001 -0.00001 1.88371 A57 2.40497 0.00000 0.00000 -0.00002 -0.00002 2.40495 A58 1.49443 0.00000 0.00000 -0.00001 -0.00001 1.49442 A59 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A60 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A61 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A62 2.06856 0.00000 0.00000 -0.00001 -0.00001 2.06855 A63 1.84601 0.00000 0.00000 0.00001 0.00001 1.84602 A64 0.75791 0.00000 0.00000 0.00000 0.00000 0.75791 A65 1.64776 0.00000 0.00000 -0.00002 -0.00002 1.64774 A66 1.88367 0.00000 0.00000 0.00002 0.00002 1.88370 A67 2.40499 0.00000 0.00000 -0.00002 -0.00002 2.40497 A68 1.49441 0.00000 0.00000 0.00001 0.00001 1.49442 A69 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A70 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A71 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A72 0.88525 0.00000 0.00000 0.00000 0.00000 0.88525 A73 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87756 A74 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A75 0.95471 0.00000 0.00000 0.00000 0.00000 0.95471 A76 1.34992 0.00000 0.00000 -0.00001 -0.00001 1.34992 A77 1.56874 0.00000 0.00000 -0.00004 -0.00004 1.56871 A78 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A79 0.86066 0.00000 0.00000 0.00000 0.00000 0.86066 A80 0.98265 0.00000 0.00000 0.00000 0.00000 0.98265 A81 2.31787 0.00000 0.00000 -0.00003 -0.00003 2.31784 A82 1.28963 0.00000 0.00000 0.00005 0.00005 1.28968 A83 2.31869 0.00000 0.00000 -0.00004 -0.00004 2.31865 A84 1.59181 0.00000 0.00000 -0.00004 -0.00004 1.59178 A85 2.54946 0.00000 0.00000 -0.00003 -0.00003 2.54943 A86 1.73327 0.00000 0.00000 -0.00003 -0.00003 1.73325 A87 0.91683 0.00000 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-1.77221 0.00000 0.00000 -0.00004 -0.00004 -1.77225 D201 -2.21808 0.00000 0.00000 -0.00003 -0.00003 -2.21811 D202 -1.78052 0.00000 0.00000 -0.00004 -0.00004 -1.78056 D203 -1.26357 0.00000 0.00000 -0.00003 -0.00003 -1.26360 D204 -0.87148 0.00000 0.00000 -0.00004 -0.00004 -0.87151 D205 2.64830 0.00000 0.00000 -0.00003 -0.00003 2.64827 D206 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.296486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.393 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.8311 -DE/DX = 0.0 ! ! R5 R(1,18) 2.1624 -DE/DX = 0.0 ! ! R6 R(1,22) 2.3993 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R8 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R9 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R10 R(2,17) 2.831 -DE/DX = 0.0 ! ! R11 R(2,20) 2.1623 -DE/DX = 0.0 ! ! R12 R(2,23) 2.3993 -DE/DX = 0.0 ! ! R13 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R14 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R15 R(3,17) 2.8922 -DE/DX = 0.0 ! ! R16 R(3,20) 2.7064 -DE/DX = 0.0 ! ! R17 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R18 R(4,16) 2.8923 -DE/DX = 0.0 ! ! R19 R(4,18) 2.7064 -DE/DX = 0.0 ! ! R20 R(5,16) 2.9594 -DE/DX = 0.0 ! ! R21 R(5,18) 2.5609 -DE/DX = 0.0 ! ! R22 R(6,17) 2.9593 -DE/DX = 0.0 ! ! R23 R(6,20) 2.5608 -DE/DX = 0.0 ! ! R24 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R25 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R26 R(9,12) 1.523 -DE/DX = 0.0 ! ! R27 R(9,18) 2.7278 -DE/DX = 0.0 ! ! R28 R(9,22) 2.6657 -DE/DX = 0.0 ! ! R29 R(10,18) 2.7213 -DE/DX = 0.0 ! ! R30 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R31 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R32 R(12,20) 2.7278 -DE/DX = 0.0 ! ! R33 R(12,23) 2.6658 -DE/DX = 0.0 ! ! R34 R(14,20) 2.7213 -DE/DX = 0.0 ! ! R35 R(15,16) 1.409 -DE/DX = 0.0 ! ! R36 R(15,17) 1.409 -DE/DX = 0.0 ! ! R37 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R38 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R39 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R40 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R41 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R42 R(18,22) 1.0929 -DE/DX = 0.0 ! ! R43 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9729 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.9219 -DE/DX = 0.0 ! ! A3 A(4,1,22) 123.71 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.2578 -DE/DX = 0.0 ! ! A5 A(5,1,22) 81.6047 -DE/DX = 0.0 ! ! A6 A(9,1,16) 125.8913 -DE/DX = 0.0 ! ! A7 A(16,1,22) 50.1414 -DE/DX = 0.0 ! ! A8 A(3,2,6) 119.9721 -DE/DX = 0.0 ! ! A9 A(3,2,12) 119.9215 -DE/DX = 0.0 ! ! A10 A(3,2,23) 123.7124 -DE/DX = 0.0 ! ! A11 A(6,2,12) 116.2572 -DE/DX = 0.0 ! ! A12 A(6,2,23) 81.6031 -DE/DX = 0.0 ! ! A13 A(12,2,17) 125.8957 -DE/DX = 0.0 ! ! A14 A(17,2,23) 50.1424 -DE/DX = 0.0 ! ! A15 A(2,3,4) 118.2162 -DE/DX = 0.0 ! ! A16 A(2,3,7) 120.7314 -DE/DX = 0.0 ! ! A17 A(4,3,7) 120.3285 -DE/DX = 0.0 ! ! A18 A(4,3,17) 98.7726 -DE/DX = 0.0 ! ! A19 A(4,3,20) 90.1211 -DE/DX = 0.0 ! ! A20 A(7,3,17) 89.3613 -DE/DX = 0.0 ! ! A21 A(7,3,20) 118.727 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.2165 -DE/DX = 0.0 ! ! A23 A(1,4,8) 120.7314 -DE/DX = 0.0 ! ! A24 A(3,4,8) 120.3283 -DE/DX = 0.0 ! ! A25 A(3,4,16) 98.768 -DE/DX = 0.0 ! ! A26 A(3,4,18) 90.1169 -DE/DX = 0.0 ! ! A27 A(8,4,16) 89.3646 -DE/DX = 0.0 ! ! A28 A(8,4,18) 118.7298 -DE/DX = 0.0 ! ! A29 A(1,9,10) 110.0831 -DE/DX = 0.0 ! ! A30 A(1,9,11) 107.4558 -DE/DX = 0.0 ! ! A31 A(1,9,12) 113.5601 -DE/DX = 0.0 ! ! A32 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A33 A(10,9,12) 109.9438 -DE/DX = 0.0 ! ! A34 A(10,9,22) 55.5572 -DE/DX = 0.0 ! ! A35 A(11,9,12) 109.0786 -DE/DX = 0.0 ! ! A36 A(11,9,18) 158.1055 -DE/DX = 0.0 ! ! A37 A(11,9,22) 147.6525 -DE/DX = 0.0 ! ! A38 A(12,9,18) 88.7956 -DE/DX = 0.0 ! ! A39 A(12,9,22) 102.7291 -DE/DX = 0.0 ! ! A40 A(2,12,9) 113.5599 -DE/DX = 0.0 ! ! A41 A(2,12,13) 107.4568 -DE/DX = 0.0 ! ! A42 A(2,12,14) 110.0823 -DE/DX = 0.0 ! ! A43 A(9,12,13) 109.0781 -DE/DX = 0.0 ! ! A44 A(9,12,14) 109.9445 -DE/DX = 0.0 ! ! A45 A(9,12,20) 88.7996 -DE/DX = 0.0 ! ! A46 A(9,12,23) 102.7326 -DE/DX = 0.0 ! ! A47 A(13,12,14) 106.4386 -DE/DX = 0.0 ! ! A48 A(13,12,20) 158.1024 -DE/DX = 0.0 ! ! A49 A(13,12,23) 147.6495 -DE/DX = 0.0 ! ! A50 A(14,12,23) 55.5564 -DE/DX = 0.0 ! ! A51 A(16,15,17) 107.9641 -DE/DX = 0.0 ! ! A52 A(1,16,15) 118.5203 -DE/DX = 0.0 ! ! A53 A(1,16,19) 105.7695 -DE/DX = 0.0 ! ! A54 A(4,16,5) 43.424 -DE/DX = 0.0 ! ! A55 A(4,16,15) 94.4099 -DE/DX = 0.0 ! ! A56 A(4,16,19) 107.9294 -DE/DX = 0.0 ! ! A57 A(5,16,15) 137.7949 -DE/DX = 0.0 ! ! A58 A(5,16,19) 85.6248 -DE/DX = 0.0 ! ! A59 A(15,16,18) 109.0186 -DE/DX = 0.0 ! ! A60 A(15,16,19) 116.2179 -DE/DX = 0.0 ! ! A61 A(18,16,19) 134.7613 -DE/DX = 0.0 ! ! A62 A(2,17,15) 118.5199 -DE/DX = 0.0 ! ! A63 A(2,17,21) 105.7686 -DE/DX = 0.0 ! ! A64 A(3,17,6) 43.4252 -DE/DX = 0.0 ! ! A65 A(3,17,15) 94.4098 -DE/DX = 0.0 ! ! A66 A(3,17,21) 107.9266 -DE/DX = 0.0 ! ! A67 A(6,17,15) 137.7959 -DE/DX = 0.0 ! ! A68 A(6,17,21) 85.6236 -DE/DX = 0.0 ! ! A69 A(15,17,20) 109.0174 -DE/DX = 0.0 ! ! A70 A(15,17,21) 116.2186 -DE/DX = 0.0 ! ! A71 A(20,17,21) 134.7618 -DE/DX = 0.0 ! ! A72 A(1,18,10) 50.7212 -DE/DX = 0.0 ! ! A73 A(1,18,20) 107.5789 -DE/DX = 0.0 ! ! A74 A(4,18,5) 48.4579 -DE/DX = 0.0 ! ! A75 A(4,18,9) 54.7011 -DE/DX = 0.0 ! ! A76 A(4,18,10) 77.345 -DE/DX = 0.0 ! ! A77 A(4,18,20) 89.8823 -DE/DX = 0.0 ! ! A78 A(4,18,22) 119.2182 -DE/DX = 0.0 ! ! A79 A(5,18,9) 49.3121 -DE/DX = 0.0 ! ! A80 A(5,18,10) 56.3018 -DE/DX = 0.0 ! ! A81 A(5,18,20) 132.8045 -DE/DX = 0.0 ! ! A82 A(5,18,22) 73.8904 -DE/DX = 0.0 ! ! A83 A(9,18,16) 132.8512 -DE/DX = 0.0 ! ! A84 A(9,18,20) 91.2042 -DE/DX = 0.0 ! ! A85 A(10,18,16) 146.0736 -DE/DX = 0.0 ! ! A86 A(10,18,20) 99.3092 -DE/DX = 0.0 ! ! A87 A(10,18,22) 52.5305 -DE/DX = 0.0 ! ! A88 A(16,18,20) 106.9978 -DE/DX = 0.0 ! ! A89 A(16,18,22) 120.5094 -DE/DX = 0.0 ! ! A90 A(20,18,22) 126.1495 -DE/DX = 0.0 ! ! A91 A(2,20,14) 50.7221 -DE/DX = 0.0 ! ! A92 A(2,20,18) 107.5753 -DE/DX = 0.0 ! ! A93 A(3,20,6) 48.4591 -DE/DX = 0.0 ! ! A94 A(3,20,12) 54.7015 -DE/DX = 0.0 ! ! A95 A(3,20,14) 77.3462 -DE/DX = 0.0 ! ! A96 A(3,20,18) 89.8797 -DE/DX = 0.0 ! ! A97 A(3,20,23) 119.2253 -DE/DX = 0.0 ! ! A98 A(6,20,12) 49.313 -DE/DX = 0.0 ! ! A99 A(6,20,14) 56.3033 -DE/DX = 0.0 ! ! A100 A(6,20,18) 132.8021 -DE/DX = 0.0 ! ! A101 A(6,20,23) 73.8958 -DE/DX = 0.0 ! ! A102 A(12,20,17) 132.8505 -DE/DX = 0.0 ! ! A103 A(12,20,18) 91.2006 -DE/DX = 0.0 ! ! A104 A(14,20,17) 146.0745 -DE/DX = 0.0 ! ! A105 A(14,20,18) 99.3053 -DE/DX = 0.0 ! ! A106 A(14,20,23) 52.5361 -DE/DX = 0.0 ! ! A107 A(17,20,18) 106.9993 -DE/DX = 0.0 ! ! A108 A(17,20,23) 120.5085 -DE/DX = 0.0 ! ! A109 A(18,20,23) 126.1472 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.2254 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.0595 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.6758 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.0394 -DE/DX = 0.0 ! ! D5 D(22,1,4,3) -68.7299 -DE/DX = 0.0 ! ! D6 D(22,1,4,8) 101.555 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -155.9653 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 88.5147 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -32.2107 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 46.1137 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -69.4062 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 169.8684 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -58.5343 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) -174.0543 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 65.2203 -DE/DX = 0.0 ! ! D16 D(9,1,16,15) -84.7803 -DE/DX = 0.0 ! ! D17 D(9,1,16,19) 142.6938 -DE/DX = 0.0 ! ! D18 D(22,1,16,15) -121.6238 -DE/DX = 0.0 ! ! D19 D(22,1,16,19) 105.8503 -DE/DX = 0.0 ! ! D20 D(6,2,3,4) 169.2291 -DE/DX = 0.0 ! ! D21 D(6,2,3,7) -1.0549 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -33.677 -DE/DX = 0.0 ! ! D23 D(12,2,3,7) 156.039 -DE/DX = 0.0 ! ! D24 D(23,2,3,4) 68.7346 -DE/DX = 0.0 ! ! D25 D(23,2,3,7) -101.5494 -DE/DX = 0.0 ! ! D26 D(3,2,12,9) 32.2119 -DE/DX = 0.0 ! ! D27 D(3,2,12,13) -88.5134 -DE/DX = 0.0 ! ! D28 D(3,2,12,14) 155.9667 -DE/DX = 0.0 ! ! D29 D(6,2,12,9) -169.872 -DE/DX = 0.0 ! ! D30 D(6,2,12,13) 69.4027 -DE/DX = 0.0 ! ! D31 D(6,2,12,14) -46.1172 -DE/DX = 0.0 ! ! D32 D(17,2,12,9) -65.2233 -DE/DX = 0.0 ! ! D33 D(17,2,12,13) 174.0515 -DE/DX = 0.0 ! ! D34 D(17,2,12,14) 58.5316 -DE/DX = 0.0 ! ! D35 D(12,2,17,15) 84.7771 -DE/DX = 0.0 ! ! D36 D(12,2,17,21) -142.697 -DE/DX = 0.0 ! ! D37 D(23,2,17,15) 121.6211 -DE/DX = 0.0 ! ! D38 D(23,2,17,21) -105.8531 -DE/DX = 0.0 ! ! D39 D(2,3,4,1) 0.0006 -DE/DX = 0.0 ! ! D40 D(2,3,4,8) -170.3249 -DE/DX = 0.0 ! ! D41 D(2,3,4,16) -75.8954 -DE/DX = 0.0 ! ! D42 D(2,3,4,18) -46.4013 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 170.3252 -DE/DX = 0.0 ! ! D44 D(7,3,4,8) -0.0003 -DE/DX = 0.0 ! ! D45 D(7,3,4,16) 94.4292 -DE/DX = 0.0 ! ! D46 D(7,3,4,18) 123.9233 -DE/DX = 0.0 ! ! D47 D(17,3,4,1) 75.8969 -DE/DX = 0.0 ! ! D48 D(17,3,4,8) -94.4286 -DE/DX = 0.0 ! ! D49 D(17,3,4,16) 0.0008 -DE/DX = 0.0 ! ! D50 D(17,3,4,18) 29.495 -DE/DX = 0.0 ! ! D51 D(20,3,4,1) 46.402 -DE/DX = 0.0 ! ! D52 D(20,3,4,8) -123.9235 -DE/DX = 0.0 ! ! D53 D(20,3,4,16) -29.494 -DE/DX = 0.0 ! ! D54 D(20,3,4,18) 0.0001 -DE/DX = 0.0 ! ! D55 D(4,3,17,6) -144.285 -DE/DX = 0.0 ! ! D56 D(4,3,17,15) 33.6188 -DE/DX = 0.0 ! ! D57 D(4,3,17,21) 153.0033 -DE/DX = 0.0 ! ! D58 D(7,3,17,6) 95.1015 -DE/DX = 0.0 ! ! D59 D(7,3,17,15) -86.9948 -DE/DX = 0.0 ! ! D60 D(7,3,17,21) 32.3897 -DE/DX = 0.0 ! ! D61 D(4,3,20,6) -155.4582 -DE/DX = 0.0 ! ! D62 D(4,3,20,12) -91.5565 -DE/DX = 0.0 ! ! D63 D(4,3,20,14) -99.5668 -DE/DX = 0.0 ! ! D64 D(4,3,20,18) -0.0002 -DE/DX = 0.0 ! ! D65 D(4,3,20,23) -132.4331 -DE/DX = 0.0 ! ! D66 D(7,3,20,6) 79.3027 -DE/DX = 0.0 ! ! D67 D(7,3,20,12) 143.2044 -DE/DX = 0.0 ! ! D68 D(7,3,20,14) 135.1942 -DE/DX = 0.0 ! ! D69 D(7,3,20,18) -125.2393 -DE/DX = 0.0 ! ! D70 D(7,3,20,23) 102.3279 -DE/DX = 0.0 ! ! D71 D(3,4,16,5) 144.286 -DE/DX = 0.0 ! ! D72 D(3,4,16,15) -33.6209 -DE/DX = 0.0 ! ! D73 D(3,4,16,19) -153.0053 -DE/DX = 0.0 ! ! D74 D(8,4,16,5) -95.1004 -DE/DX = 0.0 ! ! D75 D(8,4,16,15) 86.9928 -DE/DX = 0.0 ! ! D76 D(8,4,16,19) -32.3916 -DE/DX = 0.0 ! ! D77 D(3,4,18,5) 155.4599 -DE/DX = 0.0 ! ! D78 D(3,4,18,9) 91.5587 -DE/DX = 0.0 ! ! D79 D(3,4,18,10) 99.5698 -DE/DX = 0.0 ! ! D80 D(3,4,18,20) -0.0002 -DE/DX = 0.0 ! ! D81 D(3,4,18,22) 132.4339 -DE/DX = 0.0 ! ! D82 D(8,4,18,5) -79.3029 -DE/DX = 0.0 ! ! D83 D(8,4,18,9) -143.2041 -DE/DX = 0.0 ! ! D84 D(8,4,18,10) -135.1931 -DE/DX = 0.0 ! ! D85 D(8,4,18,20) 125.237 -DE/DX = 0.0 ! ! D86 D(8,4,18,22) -102.3289 -DE/DX = 0.0 ! ! D87 D(1,5,16,18) 52.9537 -DE/DX = 0.0 ! ! D88 D(2,6,17,20) -52.9545 -DE/DX = 0.0 ! ! D89 D(1,9,12,2) -0.0006 -DE/DX = 0.0 ! ! D90 D(1,9,12,13) 119.8075 -DE/DX = 0.0 ! ! D91 D(1,9,12,14) -123.8305 -DE/DX = 0.0 ! ! D92 D(1,9,12,20) -47.2885 -DE/DX = 0.0 ! ! D93 D(1,9,12,23) -66.1647 -DE/DX = 0.0 ! ! D94 D(10,9,12,2) 123.8298 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) -116.3621 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D97 D(10,9,12,20) 76.542 -DE/DX = 0.0 ! ! D98 D(10,9,12,23) 57.6658 -DE/DX = 0.0 ! ! D99 D(11,9,12,2) -119.8081 -DE/DX = 0.0 ! ! D100 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D101 D(11,9,12,14) 116.362 -DE/DX = 0.0 ! ! D102 D(11,9,12,20) -167.0959 -DE/DX = 0.0 ! ! D103 D(11,9,12,23) 174.0279 -DE/DX = 0.0 ! ! D104 D(18,9,12,2) 47.2883 -DE/DX = 0.0 ! ! D105 D(18,9,12,13) 167.0964 -DE/DX = 0.0 ! ! D106 D(18,9,12,14) -76.5416 -DE/DX = 0.0 ! ! D107 D(18,9,12,20) 0.0004 -DE/DX = 0.0 ! ! D108 D(18,9,12,23) -18.8758 -DE/DX = 0.0 ! ! D109 D(22,9,12,2) 66.1642 -DE/DX = 0.0 ! ! D110 D(22,9,12,13) -174.0277 -DE/DX = 0.0 ! ! D111 D(22,9,12,14) -57.6657 -DE/DX = 0.0 ! ! D112 D(22,9,12,20) 18.8763 -DE/DX = 0.0 ! ! D113 D(22,9,12,23) 0.0001 -DE/DX = 0.0 ! ! D114 D(11,9,18,4) 56.5271 -DE/DX = 0.0 ! ! D115 D(11,9,18,5) -5.9005 -DE/DX = 0.0 ! ! D116 D(11,9,18,16) 30.8002 -DE/DX = 0.0 ! ! D117 D(11,9,18,20) 145.5301 -DE/DX = 0.0 ! ! D118 D(12,9,18,4) -89.0039 -DE/DX = 0.0 ! ! D119 D(12,9,18,5) -151.4315 -DE/DX = 0.0 ! ! D120 D(12,9,18,16) -114.7308 -DE/DX = 0.0 ! ! D121 D(12,9,18,20) -0.0009 -DE/DX = 0.0 ! ! D122 D(18,9,22,1) -55.4788 -DE/DX = 0.0 ! ! D123 D(9,12,20,3) 89.0015 -DE/DX = 0.0 ! ! D124 D(9,12,20,6) 151.4301 -DE/DX = 0.0 ! ! D125 D(9,12,20,17) 114.7272 -DE/DX = 0.0 ! ! D126 D(9,12,20,18) -0.0009 -DE/DX = 0.0 ! ! D127 D(13,12,20,3) -56.5335 -DE/DX = 0.0 ! ! D128 D(13,12,20,6) 5.8951 -DE/DX = 0.0 ! ! D129 D(13,12,20,17) -30.8078 -DE/DX = 0.0 ! ! D130 D(13,12,20,18) -145.5359 -DE/DX = 0.0 ! ! D131 D(20,12,23,2) 55.4748 -DE/DX = 0.0 ! ! D132 D(17,15,16,1) 53.2279 -DE/DX = 0.0 ! ! D133 D(17,15,16,4) 68.5229 -DE/DX = 0.0 ! ! D134 D(17,15,16,5) 66.381 -DE/DX = 0.0 ! ! D135 D(17,15,16,18) 0.528 -DE/DX = 0.0 ! ! D136 D(17,15,16,19) -179.0106 -DE/DX = 0.0 ! ! D137 D(16,15,17,2) -53.2251 -DE/DX = 0.0 ! ! D138 D(16,15,17,3) -68.5221 -DE/DX = 0.0 ! ! D139 D(16,15,17,6) -66.3771 -DE/DX = 0.0 ! ! D140 D(16,15,17,20) -0.5265 -DE/DX = 0.0 ! ! D141 D(16,15,17,21) 179.0144 -DE/DX = 0.0 ! ! D142 D(15,16,18,9) 107.9473 -DE/DX = 0.0 ! ! D143 D(15,16,18,10) 138.9206 -DE/DX = 0.0 ! ! D144 D(15,16,18,20) -0.3263 -DE/DX = 0.0 ! ! D145 D(15,16,18,22) -153.9765 -DE/DX = 0.0 ! ! D146 D(19,16,18,9) -72.6357 -DE/DX = 0.0 ! ! D147 D(19,16,18,10) -41.6623 -DE/DX = 0.0 ! ! D148 D(19,16,18,20) 179.0908 -DE/DX = 0.0 ! ! D149 D(19,16,18,22) 25.4406 -DE/DX = 0.0 ! ! D150 D(15,17,20,12) -107.9472 -DE/DX = 0.0 ! ! D151 D(15,17,20,14) -138.9198 -DE/DX = 0.0 ! ! D152 D(15,17,20,18) 0.3221 -DE/DX = 0.0 ! ! D153 D(15,17,20,23) 153.9685 -DE/DX = 0.0 ! ! D154 D(21,17,20,12) 72.6329 -DE/DX = 0.0 ! ! D155 D(21,17,20,14) 41.6603 -DE/DX = 0.0 ! ! D156 D(21,17,20,18) -179.0978 -DE/DX = 0.0 ! ! D157 D(21,17,20,23) -25.4514 -DE/DX = 0.0 ! ! D158 D(1,18,20,2) 0.0009 -DE/DX = 0.0 ! ! D159 D(1,18,20,3) -25.5453 -DE/DX = 0.0 ! ! D160 D(1,18,20,6) -0.4753 -DE/DX = 0.0 ! ! D161 D(1,18,20,12) 29.1441 -DE/DX = 0.0 ! ! D162 D(1,18,20,14) 51.609 -DE/DX = 0.0 ! ! D163 D(1,18,20,17) -106.7227 -DE/DX = 0.0 ! ! D164 D(1,18,20,23) 101.547 -DE/DX = 0.0 ! ! D165 D(4,18,20,2) 25.5463 -DE/DX = 0.0 ! ! D166 D(4,18,20,3) 0.0001 -DE/DX = 0.0 ! ! D167 D(4,18,20,6) 25.0701 -DE/DX = 0.0 ! ! D168 D(4,18,20,12) 54.6895 -DE/DX = 0.0 ! ! D169 D(4,18,20,14) 77.1544 -DE/DX = 0.0 ! ! D170 D(4,18,20,17) -81.1773 -DE/DX = 0.0 ! ! D171 D(4,18,20,23) 127.0924 -DE/DX = 0.0 ! ! D172 D(5,18,20,2) 0.4779 -DE/DX = 0.0 ! ! D173 D(5,18,20,3) -25.0683 -DE/DX = 0.0 ! ! D174 D(5,18,20,6) 0.0017 -DE/DX = 0.0 ! ! D175 D(5,18,20,12) 29.6211 -DE/DX = 0.0 ! ! D176 D(5,18,20,14) 52.086 -DE/DX = 0.0 ! ! D177 D(5,18,20,17) -106.2457 -DE/DX = 0.0 ! ! D178 D(5,18,20,23) 102.024 -DE/DX = 0.0 ! ! D179 D(9,18,20,2) -29.1427 -DE/DX = 0.0 ! ! D180 D(9,18,20,3) -54.6889 -DE/DX = 0.0 ! ! D181 D(9,18,20,6) -29.6189 -DE/DX = 0.0 ! ! D182 D(9,18,20,12) 0.0005 -DE/DX = 0.0 ! ! D183 D(9,18,20,14) 22.4654 -DE/DX = 0.0 ! ! D184 D(9,18,20,17) -135.8663 -DE/DX = 0.0 ! ! D185 D(9,18,20,23) 72.4034 -DE/DX = 0.0 ! ! D186 D(10,18,20,2) -51.6071 -DE/DX = 0.0 ! ! D187 D(10,18,20,3) -77.1533 -DE/DX = 0.0 ! ! D188 D(10,18,20,6) -52.0833 -DE/DX = 0.0 ! ! D189 D(10,18,20,12) -22.4639 -DE/DX = 0.0 ! ! D190 D(10,18,20,14) 0.001 -DE/DX = 0.0 ! ! D191 D(10,18,20,17) -158.3307 -DE/DX = 0.0 ! ! D192 D(10,18,20,23) 49.939 -DE/DX = 0.0 ! ! D193 D(16,18,20,2) 106.726 -DE/DX = 0.0 ! ! D194 D(16,18,20,3) 81.1798 -DE/DX = 0.0 ! ! D195 D(16,18,20,6) 106.2499 -DE/DX = 0.0 ! ! D196 D(16,18,20,12) 135.8692 -DE/DX = 0.0 ! ! D197 D(16,18,20,14) 158.3342 -DE/DX = 0.0 ! ! D198 D(16,18,20,17) 0.0025 -DE/DX = 0.0 ! ! D199 D(16,18,20,23) -151.7278 -DE/DX = 0.0 ! ! D200 D(22,18,20,2) -101.5402 -DE/DX = 0.0 ! ! D201 D(22,18,20,3) -127.0863 -DE/DX = 0.0 ! ! D202 D(22,18,20,6) -102.0163 -DE/DX = 0.0 ! ! D203 D(22,18,20,12) -72.397 -DE/DX = 0.0 ! ! D204 D(22,18,20,14) -49.932 -DE/DX = 0.0 ! ! D205 D(22,18,20,17) 151.7363 -DE/DX = 0.0 ! ! D206 D(22,18,20,23) 0.006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276723 1.357189 0.297469 2 6 0 -1.276639 -1.357332 0.296917 3 6 0 -0.817875 -0.698906 1.435610 4 6 0 -0.817915 0.698337 1.435886 5 1 0 -1.126773 2.444227 0.192239 6 1 0 -1.126676 -2.444333 0.191294 7 1 0 -0.319756 -1.254823 2.244451 8 1 0 -0.319831 1.253960 2.244950 9 6 0 -2.375958 0.761541 -0.514045 10 1 0 -2.328071 1.144609 -1.567992 11 1 0 -3.350022 1.129517 -0.085170 12 6 0 -2.375917 -0.761426 -0.514349 13 1 0 -3.349963 -1.129617 -0.085620 14 1 0 -2.328009 -1.144092 -1.568461 15 8 0 2.181646 -0.000069 0.214410 16 6 0 1.493120 1.139617 -0.246276 17 6 0 1.493145 -1.139612 -0.246645 18 6 0 0.302453 0.704377 -1.027732 19 8 0 1.976016 2.219524 0.054390 20 6 0 0.302491 -0.704106 -1.027991 21 8 0 1.976010 -2.219615 0.053721 22 1 0 -0.118112 1.349221 -1.803486 23 1 0 -0.117975 -1.348655 -1.804054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714521 0.000000 3 C 2.394458 1.393058 0.000000 4 C 1.393048 2.394463 1.397243 0.000000 5 H 1.102366 3.805952 3.394212 2.165683 0.000000 6 H 3.805963 1.102368 2.165686 3.394218 4.888560 7 H 3.395457 2.172330 1.100631 2.171813 4.306485 8 H 2.172321 3.395462 2.171812 1.100632 2.506294 9 C 1.490527 2.521068 2.891657 2.496742 2.211501 10 H 2.151852 3.292887 3.834170 3.391609 2.496105 11 H 2.120570 3.260265 3.473855 2.985145 2.597740 12 C 2.521072 1.490526 2.496746 2.891659 3.512241 13 H 3.260258 2.120581 2.985150 3.473854 4.218073 14 H 3.292917 2.151856 3.391627 3.834192 4.173615 15 O 3.716095 3.716006 3.313130 3.313177 4.113479 16 C 2.831082 3.768472 3.398472 2.892279 2.959415 17 C 3.768586 2.831001 2.892235 3.398524 4.460996 18 C 2.162433 2.915283 3.048343 2.706413 2.560877 19 O 3.373873 4.840711 4.269758 3.468226 3.113967 20 C 2.915424 2.162345 2.706396 3.048417 3.666573 21 O 4.840786 3.373781 3.468136 4.269759 5.603380 22 H 2.399261 3.616532 3.895669 3.377411 2.489850 23 H 3.616723 2.399303 3.377493 3.895805 4.403273 6 7 8 9 10 6 H 0.000000 7 H 2.506293 0.000000 8 H 4.306492 2.508783 0.000000 9 C 3.512240 3.987855 3.475944 0.000000 10 H 4.173600 4.932070 4.310860 1.122425 0.000000 11 H 4.218069 4.504966 3.824527 1.126118 1.800937 12 C 2.211495 3.475947 3.987857 1.522967 2.178399 13 H 2.597723 3.824534 4.504964 2.169956 2.900654 14 H 2.496110 4.310874 4.932092 2.178423 2.288701 15 O 4.113387 3.457237 3.457321 4.677868 4.982448 16 C 4.460885 3.901741 3.083191 3.896717 4.043323 17 C 2.959316 3.083090 3.901809 4.319241 4.643847 18 C 3.666444 3.864297 3.376347 2.727825 2.721276 19 O 5.603302 4.705106 3.316893 4.624772 4.723635 20 C 2.560773 3.376293 3.864382 3.096183 3.260245 21 O 3.113853 3.316725 4.705114 5.305589 5.698515 22 H 4.403112 4.817416 4.054577 2.665688 2.231869 23 H 2.489859 4.054616 4.817549 3.348960 3.340152 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.259134 1.126117 0.000000 14 H 2.900683 1.122444 1.800948 0.000000 15 O 5.653766 4.677834 5.653724 4.982410 0.000000 16 C 4.845831 4.319175 5.350765 4.643763 1.408966 17 C 5.350821 3.896708 4.845795 4.043320 1.408958 18 C 3.796017 3.096096 4.194193 3.260147 2.360196 19 O 5.438224 5.305549 6.293044 5.698437 2.234834 20 C 4.194274 2.727816 3.795990 2.721254 2.360181 21 O 6.293059 4.624747 5.438152 4.723643 2.234836 22 H 3.666895 3.348789 4.420470 3.339984 3.343856 23 H 4.420637 2.665798 3.666980 2.231950 3.343820 16 17 18 19 20 16 C 0.000000 17 C 2.279229 0.000000 18 C 1.489226 2.329837 0.000000 19 O 1.220568 3.406990 2.503491 0.000000 20 C 2.329805 1.489236 1.408483 3.538340 0.000000 21 O 3.406997 1.220568 3.538371 4.439139 2.503505 22 H 2.250535 3.348760 1.092929 2.931638 2.234827 23 H 3.348701 2.250539 2.234810 4.535472 1.092935 21 22 23 21 O 0.000000 22 H 4.535544 0.000000 23 H 2.931667 2.697876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303565 1.357244 0.296976 2 6 0 -1.303420 -1.357277 0.296886 3 6 0 -0.846096 -0.698646 1.436040 4 6 0 -0.846167 0.698597 1.436077 5 1 0 -1.153507 2.444268 0.191748 6 1 0 -1.153301 -2.444292 0.191636 7 1 0 -0.348977 -1.254414 2.245598 8 1 0 -0.349108 1.254369 2.245669 9 6 0 -2.401771 0.761433 -0.515812 10 1 0 -2.352574 1.144323 -1.569763 11 1 0 -3.376379 1.129461 -0.088219 12 6 0 -2.401695 -0.761534 -0.515856 13 1 0 -3.376269 -1.129673 -0.088284 14 1 0 -2.352460 -1.144378 -1.569842 15 8 0 2.154935 0.000050 0.218474 16 6 0 1.466961 1.139643 -0.243266 17 6 0 1.467037 -1.139587 -0.243247 18 6 0 0.277282 0.704243 -1.026137 19 8 0 1.949456 2.219611 0.057819 20 6 0 0.277351 -0.704241 -1.026157 21 8 0 1.949550 -2.219528 0.057906 22 1 0 -0.142327 1.348945 -1.802527 23 1 0 -0.142128 -1.348931 -1.802635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578027 0.8580845 0.6509454 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847287 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140040 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900621 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258664 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678885 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206912 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265265 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206878 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265263 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826731 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken atomic charges: 1 1 C -0.083411 2 C -0.083425 3 C -0.150351 4 C -0.150357 5 H 0.138725 6 H 0.138723 7 H 0.152715 8 H 0.152713 9 C -0.140040 10 H 0.090103 11 H 0.099379 12 C -0.140039 13 H 0.099378 14 H 0.090102 15 O -0.258664 16 C 0.321115 17 C 0.321115 18 C -0.206912 19 O -0.265265 20 C -0.206878 21 O -0.265263 22 H 0.173269 23 H 0.173265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055313 2 C 0.055298 3 C 0.002364 4 C 0.002357 9 C 0.049442 12 C 0.049442 15 O -0.258664 16 C 0.321115 17 C 0.321115 18 C -0.033643 19 O -0.265265 20 C -0.033612 21 O -0.265263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= -0.0001 Z= -1.9278 Tot= 6.1663 N-N= 4.686212981574D+02 E-N=-8.394460294359D+02 KE=-4.711704099740D+01 1\1\GINC-CX1-14-33-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\23-Mar-2011\0\\ # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity\\Title Card Requ ired\\0,1\C,-1.2767230222,1.3571887673,0.2974694527\C,-1.2766386372,-1 .3573323067,0.2969170167\C,-0.8178754958,-0.698906153,1.4356099939\C,- 0.8179151661,0.6983367402,1.4358858252\H,-1.1267726221,2.4442268481,0. 1922394089\H,-1.1266756855,-2.4443327834,0.1912937713\H,-0.3197564868, -1.2548229271,2.2444506104\H,-0.3198306012,1.253960112,2.2449497309\C, -2.3759579031,0.761540591,-0.5140449311\H,-2.3280708489,1.1446088662,- 1.5679918914\H,-3.3500220981,1.1295172904,-0.08517016\C,-2.375916708,- 0.7614263162,-0.5143486955\H,-3.3499630046,-1.1296168554,-0.0856204369 \H,-2.3280092081,-1.1440918443,-1.5684607976\O,2.1816460602,-0.0000690 825,0.2144097956\C,1.4931200272,1.1396174525,-0.2462756436\C,1.4931452 071,-1.1396117884,-0.2466451465\C,0.3024532376,0.7043774895,-1.0277317 621\O,1.9760162192,2.2195236526,0.0543901297\C,0.3024905185,-0.7041059 512,-1.0279910055\O,1.9760097863,-2.2196154553,0.0537208952\H,-0.11811 21884,1.3492212041,-1.803485699\H,-0.1179746902,-1.3486547304,-1.80405 37915\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0515048\RMSD=7.750e-09 \RMSF=2.743e-06\Dipole=-2.3053392,0.0001222,-0.7555715\PG=C01 [X(C10H1 0O3)]\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 49.8 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 17:23:26 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.2767230222,1.3571887673,0.2974694527 C,0,-1.2766386372,-1.3573323067,0.2969170167 C,0,-0.8178754958,-0.698906153,1.4356099939 C,0,-0.8179151661,0.6983367402,1.4358858252 H,0,-1.1267726221,2.4442268481,0.1922394089 H,0,-1.1266756855,-2.4443327834,0.1912937713 H,0,-0.3197564868,-1.2548229271,2.2444506104 H,0,-0.3198306012,1.253960112,2.2449497309 C,0,-2.3759579031,0.761540591,-0.5140449311 H,0,-2.3280708489,1.1446088662,-1.5679918914 H,0,-3.3500220981,1.1295172904,-0.08517016 C,0,-2.375916708,-0.7614263162,-0.5143486955 H,0,-3.3499630046,-1.1296168554,-0.0856204369 H,0,-2.3280092081,-1.1440918443,-1.5684607976 O,0,2.1816460602,-0.0000690825,0.2144097956 C,0,1.4931200272,1.1396174525,-0.2462756436 C,0,1.4931452071,-1.1396117884,-0.2466451465 C,0,0.3024532376,0.7043774895,-1.0277317621 O,0,1.9760162192,2.2195236526,0.0543901297 C,0,0.3024905185,-0.7041059512,-1.0279910055 O,0,1.9760097863,-2.2196154553,0.0537208952 H,0,-0.1181121884,1.3492212041,-1.803485699 H,0,-0.1179746902,-1.3486547304,-1.8040537915 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.8311 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.3993 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.831 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(2,23) 2.3993 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(3,17) 2.8922 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.7064 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.8923 calculate D2E/DX2 analytically ! ! R19 R(4,18) 2.7064 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.9594 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.5609 calculate D2E/DX2 analytically ! ! R22 R(6,17) 2.9593 calculate D2E/DX2 analytically ! ! R23 R(6,20) 2.5608 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R27 R(9,18) 2.7278 calculate D2E/DX2 analytically ! ! R28 R(9,22) 2.6657 calculate D2E/DX2 analytically ! ! R29 R(10,18) 2.7213 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R32 R(12,20) 2.7278 calculate D2E/DX2 analytically ! ! R33 R(12,23) 2.6658 calculate D2E/DX2 analytically ! ! R34 R(14,20) 2.7213 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.409 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.409 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.4892 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.2206 calculate D2E/DX2 analytically ! ! R39 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R40 R(17,21) 1.2206 calculate D2E/DX2 analytically ! ! R41 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R42 R(18,22) 1.0929 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.9729 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.9219 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 123.71 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.2578 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 81.6047 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 125.8913 calculate D2E/DX2 analytically ! ! A7 A(16,1,22) 50.1414 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 119.9721 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 119.9215 calculate D2E/DX2 analytically ! ! A10 A(3,2,23) 123.7124 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 116.2572 calculate D2E/DX2 analytically ! ! A12 A(6,2,23) 81.6031 calculate D2E/DX2 analytically ! ! A13 A(12,2,17) 125.8957 calculate D2E/DX2 analytically ! ! A14 A(17,2,23) 50.1424 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.2162 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 120.7314 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 120.3285 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 98.7726 calculate D2E/DX2 analytically ! ! A19 A(4,3,20) 90.1211 calculate D2E/DX2 analytically ! ! A20 A(7,3,17) 89.3613 calculate D2E/DX2 analytically ! ! A21 A(7,3,20) 118.727 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.2165 calculate D2E/DX2 analytically ! ! A23 A(1,4,8) 120.7314 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 120.3283 calculate D2E/DX2 analytically ! ! A25 A(3,4,16) 98.768 calculate D2E/DX2 analytically ! ! A26 A(3,4,18) 90.1169 calculate D2E/DX2 analytically ! ! A27 A(8,4,16) 89.3646 calculate D2E/DX2 analytically ! ! A28 A(8,4,18) 118.7298 calculate D2E/DX2 analytically ! ! A29 A(1,9,10) 110.0831 calculate D2E/DX2 analytically ! ! A30 A(1,9,11) 107.4558 calculate D2E/DX2 analytically ! ! A31 A(1,9,12) 113.5601 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 106.4388 calculate D2E/DX2 analytically ! ! A33 A(10,9,12) 109.9438 calculate D2E/DX2 analytically ! ! A34 A(10,9,22) 55.5572 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 109.0786 calculate D2E/DX2 analytically ! ! A36 A(11,9,18) 158.1055 calculate D2E/DX2 analytically ! ! A37 A(11,9,22) 147.6525 calculate D2E/DX2 analytically ! ! A38 A(12,9,18) 88.7956 calculate D2E/DX2 analytically ! ! A39 A(12,9,22) 102.7291 calculate D2E/DX2 analytically ! ! A40 A(2,12,9) 113.5599 calculate D2E/DX2 analytically ! ! A41 A(2,12,13) 107.4568 calculate D2E/DX2 analytically ! ! A42 A(2,12,14) 110.0823 calculate D2E/DX2 analytically ! ! A43 A(9,12,13) 109.0781 calculate D2E/DX2 analytically ! ! A44 A(9,12,14) 109.9445 calculate D2E/DX2 analytically ! ! A45 A(9,12,20) 88.7996 calculate D2E/DX2 analytically ! ! A46 A(9,12,23) 102.7326 calculate D2E/DX2 analytically ! ! A47 A(13,12,14) 106.4386 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 158.1024 calculate D2E/DX2 analytically ! ! A49 A(13,12,23) 147.6495 calculate D2E/DX2 analytically ! ! A50 A(14,12,23) 55.5564 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 107.9641 calculate D2E/DX2 analytically ! ! A52 A(1,16,15) 118.5203 calculate D2E/DX2 analytically ! ! A53 A(1,16,19) 105.7695 calculate D2E/DX2 analytically ! ! A54 A(4,16,5) 43.424 calculate D2E/DX2 analytically ! ! A55 A(4,16,15) 94.4099 calculate D2E/DX2 analytically ! ! A56 A(4,16,19) 107.9294 calculate D2E/DX2 analytically ! ! A57 A(5,16,15) 137.7949 calculate D2E/DX2 analytically ! ! A58 A(5,16,19) 85.6248 calculate D2E/DX2 analytically ! ! A59 A(15,16,18) 109.0186 calculate D2E/DX2 analytically ! ! A60 A(15,16,19) 116.2179 calculate D2E/DX2 analytically ! ! A61 A(18,16,19) 134.7613 calculate D2E/DX2 analytically ! ! A62 A(2,17,15) 118.5199 calculate D2E/DX2 analytically ! ! A63 A(2,17,21) 105.7686 calculate D2E/DX2 analytically ! ! A64 A(3,17,6) 43.4252 calculate D2E/DX2 analytically ! ! A65 A(3,17,15) 94.4098 calculate D2E/DX2 analytically ! ! A66 A(3,17,21) 107.9266 calculate D2E/DX2 analytically ! ! A67 A(6,17,15) 137.7959 calculate D2E/DX2 analytically ! ! A68 A(6,17,21) 85.6236 calculate D2E/DX2 analytically ! ! A69 A(15,17,20) 109.0174 calculate D2E/DX2 analytically ! ! A70 A(15,17,21) 116.2186 calculate D2E/DX2 analytically ! ! A71 A(20,17,21) 134.7618 calculate D2E/DX2 analytically ! ! A72 A(1,18,10) 50.7212 calculate D2E/DX2 analytically ! ! A73 A(1,18,20) 107.5789 calculate D2E/DX2 analytically ! ! A74 A(4,18,5) 48.4579 calculate D2E/DX2 analytically ! ! A75 A(4,18,9) 54.7011 calculate D2E/DX2 analytically ! ! A76 A(4,18,10) 77.345 calculate D2E/DX2 analytically ! ! A77 A(4,18,20) 89.8823 calculate D2E/DX2 analytically ! ! A78 A(4,18,22) 119.2182 calculate D2E/DX2 analytically ! ! A79 A(5,18,9) 49.3121 calculate D2E/DX2 analytically ! ! A80 A(5,18,10) 56.3018 calculate D2E/DX2 analytically ! ! A81 A(5,18,20) 132.8045 calculate D2E/DX2 analytically ! ! A82 A(5,18,22) 73.8904 calculate D2E/DX2 analytically ! ! A83 A(9,18,16) 132.8512 calculate D2E/DX2 analytically ! ! A84 A(9,18,20) 91.2042 calculate D2E/DX2 analytically ! ! A85 A(10,18,16) 146.0736 calculate D2E/DX2 analytically ! ! A86 A(10,18,20) 99.3092 calculate D2E/DX2 analytically ! ! A87 A(10,18,22) 52.5305 calculate D2E/DX2 analytically ! ! A88 A(16,18,20) 106.9978 calculate D2E/DX2 analytically ! ! A89 A(16,18,22) 120.5094 calculate D2E/DX2 analytically ! ! A90 A(20,18,22) 126.1495 calculate D2E/DX2 analytically ! ! A91 A(2,20,14) 50.7221 calculate D2E/DX2 analytically ! ! A92 A(2,20,18) 107.5753 calculate D2E/DX2 analytically ! ! A93 A(3,20,6) 48.4591 calculate D2E/DX2 analytically ! ! A94 A(3,20,12) 54.7015 calculate D2E/DX2 analytically ! ! A95 A(3,20,14) 77.3462 calculate D2E/DX2 analytically ! ! A96 A(3,20,18) 89.8797 calculate D2E/DX2 analytically ! ! A97 A(3,20,23) 119.2253 calculate D2E/DX2 analytically ! ! A98 A(6,20,12) 49.313 calculate D2E/DX2 analytically ! ! A99 A(6,20,14) 56.3033 calculate D2E/DX2 analytically ! ! A100 A(6,20,18) 132.8021 calculate D2E/DX2 analytically ! ! A101 A(6,20,23) 73.8958 calculate D2E/DX2 analytically ! ! A102 A(12,20,17) 132.8505 calculate D2E/DX2 analytically ! ! A103 A(12,20,18) 91.2006 calculate D2E/DX2 analytically ! ! A104 A(14,20,17) 146.0745 calculate D2E/DX2 analytically ! ! A105 A(14,20,18) 99.3053 calculate D2E/DX2 analytically ! ! A106 A(14,20,23) 52.5361 calculate D2E/DX2 analytically ! ! A107 A(17,20,18) 106.9993 calculate D2E/DX2 analytically ! ! A108 A(17,20,23) 120.5085 calculate D2E/DX2 analytically ! ! A109 A(18,20,23) 126.1472 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.2254 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 1.0595 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 33.6758 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -156.0394 calculate D2E/DX2 analytically ! ! D5 D(22,1,4,3) -68.7299 calculate D2E/DX2 analytically ! ! D6 D(22,1,4,8) 101.555 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -155.9653 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 88.5147 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -32.2107 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 46.1137 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -69.4062 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 169.8684 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -58.5343 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) -174.0543 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 65.2203 calculate D2E/DX2 analytically ! ! D16 D(9,1,16,15) -84.7803 calculate D2E/DX2 analytically ! ! D17 D(9,1,16,19) 142.6938 calculate D2E/DX2 analytically ! ! D18 D(22,1,16,15) -121.6238 calculate D2E/DX2 analytically ! ! D19 D(22,1,16,19) 105.8503 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,4) 169.2291 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,7) -1.0549 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -33.677 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,7) 156.039 calculate D2E/DX2 analytically ! ! D24 D(23,2,3,4) 68.7346 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,7) -101.5494 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,9) 32.2119 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,13) -88.5134 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,14) 155.9667 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,9) -169.872 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,13) 69.4027 calculate D2E/DX2 analytically ! ! D31 D(6,2,12,14) -46.1172 calculate D2E/DX2 analytically ! ! D32 D(17,2,12,9) -65.2233 calculate D2E/DX2 analytically ! ! D33 D(17,2,12,13) 174.0515 calculate D2E/DX2 analytically ! ! D34 D(17,2,12,14) 58.5316 calculate D2E/DX2 analytically ! ! D35 D(12,2,17,15) 84.7771 calculate D2E/DX2 analytically ! ! D36 D(12,2,17,21) -142.697 calculate D2E/DX2 analytically ! ! D37 D(23,2,17,15) 121.6211 calculate D2E/DX2 analytically ! ! D38 D(23,2,17,21) -105.8531 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,1) 0.0006 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,8) -170.3249 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,16) -75.8954 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,18) -46.4013 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 170.3252 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,8) -0.0003 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,16) 94.4292 calculate D2E/DX2 analytically ! ! D46 D(7,3,4,18) 123.9233 calculate D2E/DX2 analytically ! ! D47 D(17,3,4,1) 75.8969 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,8) -94.4286 calculate D2E/DX2 analytically ! ! D49 D(17,3,4,16) 0.0008 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,18) 29.495 calculate D2E/DX2 analytically ! ! D51 D(20,3,4,1) 46.402 calculate D2E/DX2 analytically ! ! D52 D(20,3,4,8) -123.9235 calculate D2E/DX2 analytically ! ! D53 D(20,3,4,16) -29.494 calculate D2E/DX2 analytically ! ! D54 D(20,3,4,18) 0.0001 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,6) -144.285 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,15) 33.6188 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,21) 153.0033 calculate D2E/DX2 analytically ! ! D58 D(7,3,17,6) 95.1015 calculate D2E/DX2 analytically ! ! D59 D(7,3,17,15) -86.9948 calculate D2E/DX2 analytically ! ! D60 D(7,3,17,21) 32.3897 calculate D2E/DX2 analytically ! ! D61 D(4,3,20,6) -155.4582 calculate D2E/DX2 analytically ! ! D62 D(4,3,20,12) -91.5565 calculate D2E/DX2 analytically ! ! D63 D(4,3,20,14) -99.5668 calculate D2E/DX2 analytically ! ! D64 D(4,3,20,18) -0.0002 calculate D2E/DX2 analytically ! ! D65 D(4,3,20,23) -132.4331 calculate D2E/DX2 analytically ! ! D66 D(7,3,20,6) 79.3027 calculate D2E/DX2 analytically ! ! D67 D(7,3,20,12) 143.2044 calculate D2E/DX2 analytically ! ! D68 D(7,3,20,14) 135.1942 calculate D2E/DX2 analytically ! ! D69 D(7,3,20,18) -125.2393 calculate D2E/DX2 analytically ! ! D70 D(7,3,20,23) 102.3279 calculate D2E/DX2 analytically ! ! D71 D(3,4,16,5) 144.286 calculate D2E/DX2 analytically ! ! D72 D(3,4,16,15) -33.6209 calculate D2E/DX2 analytically ! ! D73 D(3,4,16,19) -153.0053 calculate D2E/DX2 analytically ! ! D74 D(8,4,16,5) -95.1004 calculate D2E/DX2 analytically ! ! D75 D(8,4,16,15) 86.9928 calculate D2E/DX2 analytically ! ! D76 D(8,4,16,19) -32.3916 calculate D2E/DX2 analytically ! ! D77 D(3,4,18,5) 155.4599 calculate D2E/DX2 analytically ! ! D78 D(3,4,18,9) 91.5587 calculate D2E/DX2 analytically ! ! D79 D(3,4,18,10) 99.5698 calculate D2E/DX2 analytically ! ! D80 D(3,4,18,20) -0.0002 calculate D2E/DX2 analytically ! ! D81 D(3,4,18,22) 132.4339 calculate D2E/DX2 analytically ! ! D82 D(8,4,18,5) -79.3029 calculate D2E/DX2 analytically ! ! D83 D(8,4,18,9) -143.2041 calculate D2E/DX2 analytically ! ! D84 D(8,4,18,10) -135.1931 calculate D2E/DX2 analytically ! ! D85 D(8,4,18,20) 125.237 calculate D2E/DX2 analytically ! ! D86 D(8,4,18,22) -102.3289 calculate D2E/DX2 analytically ! ! D87 D(1,5,16,18) 52.9537 calculate D2E/DX2 analytically ! ! D88 D(2,6,17,20) -52.9545 calculate D2E/DX2 analytically ! ! D89 D(1,9,12,2) -0.0006 calculate D2E/DX2 analytically ! ! D90 D(1,9,12,13) 119.8075 calculate D2E/DX2 analytically ! ! D91 D(1,9,12,14) -123.8305 calculate D2E/DX2 analytically ! ! D92 D(1,9,12,20) -47.2885 calculate D2E/DX2 analytically ! ! D93 D(1,9,12,23) -66.1647 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,2) 123.8298 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) -116.3621 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D97 D(10,9,12,20) 76.542 calculate D2E/DX2 analytically ! ! D98 D(10,9,12,23) 57.6658 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,2) -119.8081 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D101 D(11,9,12,14) 116.362 calculate D2E/DX2 analytically ! ! D102 D(11,9,12,20) -167.0959 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,23) 174.0279 calculate D2E/DX2 analytically ! ! D104 D(18,9,12,2) 47.2883 calculate D2E/DX2 analytically ! ! D105 D(18,9,12,13) 167.0964 calculate D2E/DX2 analytically ! ! D106 D(18,9,12,14) -76.5416 calculate D2E/DX2 analytically ! ! D107 D(18,9,12,20) 0.0004 calculate D2E/DX2 analytically ! ! D108 D(18,9,12,23) -18.8758 calculate D2E/DX2 analytically ! ! D109 D(22,9,12,2) 66.1642 calculate D2E/DX2 analytically ! ! D110 D(22,9,12,13) -174.0277 calculate D2E/DX2 analytically ! ! D111 D(22,9,12,14) -57.6657 calculate D2E/DX2 analytically ! ! D112 D(22,9,12,20) 18.8763 calculate D2E/DX2 analytically ! ! D113 D(22,9,12,23) 0.0001 calculate D2E/DX2 analytically ! ! D114 D(11,9,18,4) 56.5271 calculate D2E/DX2 analytically ! ! D115 D(11,9,18,5) -5.9005 calculate D2E/DX2 analytically ! ! D116 D(11,9,18,16) 30.8002 calculate D2E/DX2 analytically ! ! D117 D(11,9,18,20) 145.5301 calculate D2E/DX2 analytically ! ! D118 D(12,9,18,4) -89.0039 calculate D2E/DX2 analytically ! ! D119 D(12,9,18,5) -151.4315 calculate D2E/DX2 analytically ! ! D120 D(12,9,18,16) -114.7308 calculate D2E/DX2 analytically ! ! D121 D(12,9,18,20) -0.0009 calculate D2E/DX2 analytically ! ! D122 D(18,9,22,1) -55.4788 calculate D2E/DX2 analytically ! ! D123 D(9,12,20,3) 89.0015 calculate D2E/DX2 analytically ! ! D124 D(9,12,20,6) 151.4301 calculate D2E/DX2 analytically ! ! D125 D(9,12,20,17) 114.7272 calculate D2E/DX2 analytically ! ! D126 D(9,12,20,18) -0.0009 calculate D2E/DX2 analytically ! ! D127 D(13,12,20,3) -56.5335 calculate D2E/DX2 analytically ! ! D128 D(13,12,20,6) 5.8951 calculate D2E/DX2 analytically ! ! D129 D(13,12,20,17) -30.8078 calculate D2E/DX2 analytically ! ! D130 D(13,12,20,18) -145.5359 calculate D2E/DX2 analytically ! ! D131 D(20,12,23,2) 55.4748 calculate D2E/DX2 analytically ! ! D132 D(17,15,16,1) 53.2279 calculate D2E/DX2 analytically ! ! D133 D(17,15,16,4) 68.5229 calculate D2E/DX2 analytically ! ! D134 D(17,15,16,5) 66.381 calculate D2E/DX2 analytically ! ! D135 D(17,15,16,18) 0.528 calculate D2E/DX2 analytically ! ! D136 D(17,15,16,19) -179.0106 calculate D2E/DX2 analytically ! ! D137 D(16,15,17,2) -53.2251 calculate D2E/DX2 analytically ! ! D138 D(16,15,17,3) -68.5221 calculate D2E/DX2 analytically ! ! D139 D(16,15,17,6) -66.3771 calculate D2E/DX2 analytically ! ! D140 D(16,15,17,20) -0.5265 calculate D2E/DX2 analytically ! ! D141 D(16,15,17,21) 179.0144 calculate D2E/DX2 analytically ! ! D142 D(15,16,18,9) 107.9473 calculate D2E/DX2 analytically ! ! D143 D(15,16,18,10) 138.9206 calculate D2E/DX2 analytically ! ! D144 D(15,16,18,20) -0.3263 calculate D2E/DX2 analytically ! ! D145 D(15,16,18,22) -153.9765 calculate D2E/DX2 analytically ! ! D146 D(19,16,18,9) -72.6357 calculate D2E/DX2 analytically ! ! D147 D(19,16,18,10) -41.6623 calculate D2E/DX2 analytically ! ! D148 D(19,16,18,20) 179.0908 calculate D2E/DX2 analytically ! ! D149 D(19,16,18,22) 25.4406 calculate D2E/DX2 analytically ! ! D150 D(15,17,20,12) -107.9472 calculate D2E/DX2 analytically ! ! D151 D(15,17,20,14) -138.9198 calculate D2E/DX2 analytically ! ! D152 D(15,17,20,18) 0.3221 calculate D2E/DX2 analytically ! ! D153 D(15,17,20,23) 153.9685 calculate D2E/DX2 analytically ! ! D154 D(21,17,20,12) 72.6329 calculate D2E/DX2 analytically ! ! D155 D(21,17,20,14) 41.6603 calculate D2E/DX2 analytically ! ! D156 D(21,17,20,18) -179.0978 calculate D2E/DX2 analytically ! ! D157 D(21,17,20,23) -25.4514 calculate D2E/DX2 analytically ! ! D158 D(1,18,20,2) 0.0009 calculate D2E/DX2 analytically ! ! D159 D(1,18,20,3) -25.5453 calculate D2E/DX2 analytically ! ! D160 D(1,18,20,6) -0.4753 calculate D2E/DX2 analytically ! ! D161 D(1,18,20,12) 29.1441 calculate D2E/DX2 analytically ! ! D162 D(1,18,20,14) 51.609 calculate D2E/DX2 analytically ! ! D163 D(1,18,20,17) -106.7227 calculate D2E/DX2 analytically ! ! D164 D(1,18,20,23) 101.547 calculate D2E/DX2 analytically ! ! D165 D(4,18,20,2) 25.5463 calculate D2E/DX2 analytically ! ! D166 D(4,18,20,3) 0.0001 calculate D2E/DX2 analytically ! ! D167 D(4,18,20,6) 25.0701 calculate D2E/DX2 analytically ! ! D168 D(4,18,20,12) 54.6895 calculate D2E/DX2 analytically ! ! D169 D(4,18,20,14) 77.1544 calculate D2E/DX2 analytically ! ! D170 D(4,18,20,17) -81.1773 calculate D2E/DX2 analytically ! ! D171 D(4,18,20,23) 127.0924 calculate D2E/DX2 analytically ! ! D172 D(5,18,20,2) 0.4779 calculate D2E/DX2 analytically ! ! D173 D(5,18,20,3) -25.0683 calculate D2E/DX2 analytically ! ! D174 D(5,18,20,6) 0.0017 calculate D2E/DX2 analytically ! ! D175 D(5,18,20,12) 29.6211 calculate D2E/DX2 analytically ! ! D176 D(5,18,20,14) 52.086 calculate D2E/DX2 analytically ! ! D177 D(5,18,20,17) -106.2457 calculate D2E/DX2 analytically ! ! D178 D(5,18,20,23) 102.024 calculate D2E/DX2 analytically ! ! D179 D(9,18,20,2) -29.1427 calculate D2E/DX2 analytically ! ! D180 D(9,18,20,3) -54.6889 calculate D2E/DX2 analytically ! ! D181 D(9,18,20,6) -29.6189 calculate D2E/DX2 analytically ! ! D182 D(9,18,20,12) 0.0005 calculate D2E/DX2 analytically ! ! D183 D(9,18,20,14) 22.4654 calculate D2E/DX2 analytically ! ! D184 D(9,18,20,17) -135.8663 calculate D2E/DX2 analytically ! ! D185 D(9,18,20,23) 72.4034 calculate D2E/DX2 analytically ! ! D186 D(10,18,20,2) -51.6071 calculate D2E/DX2 analytically ! ! D187 D(10,18,20,3) -77.1533 calculate D2E/DX2 analytically ! ! D188 D(10,18,20,6) -52.0833 calculate D2E/DX2 analytically ! ! D189 D(10,18,20,12) -22.4639 calculate D2E/DX2 analytically ! ! D190 D(10,18,20,14) 0.001 calculate D2E/DX2 analytically ! ! D191 D(10,18,20,17) -158.3307 calculate D2E/DX2 analytically ! ! D192 D(10,18,20,23) 49.939 calculate D2E/DX2 analytically ! ! D193 D(16,18,20,2) 106.726 calculate D2E/DX2 analytically ! ! D194 D(16,18,20,3) 81.1798 calculate D2E/DX2 analytically ! ! D195 D(16,18,20,6) 106.2499 calculate D2E/DX2 analytically ! ! D196 D(16,18,20,12) 135.8692 calculate D2E/DX2 analytically ! ! D197 D(16,18,20,14) 158.3342 calculate D2E/DX2 analytically ! ! D198 D(16,18,20,17) 0.0025 calculate D2E/DX2 analytically ! ! D199 D(16,18,20,23) -151.7278 calculate D2E/DX2 analytically ! ! D200 D(22,18,20,2) -101.5402 calculate D2E/DX2 analytically ! ! D201 D(22,18,20,3) -127.0863 calculate D2E/DX2 analytically ! ! D202 D(22,18,20,6) -102.0163 calculate D2E/DX2 analytically ! ! D203 D(22,18,20,12) -72.397 calculate D2E/DX2 analytically ! ! D204 D(22,18,20,14) -49.932 calculate D2E/DX2 analytically ! ! D205 D(22,18,20,17) 151.7363 calculate D2E/DX2 analytically ! ! D206 D(22,18,20,23) 0.006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276723 1.357189 0.297469 2 6 0 -1.276639 -1.357332 0.296917 3 6 0 -0.817875 -0.698906 1.435610 4 6 0 -0.817915 0.698337 1.435886 5 1 0 -1.126773 2.444227 0.192239 6 1 0 -1.126676 -2.444333 0.191294 7 1 0 -0.319756 -1.254823 2.244451 8 1 0 -0.319831 1.253960 2.244950 9 6 0 -2.375958 0.761541 -0.514045 10 1 0 -2.328071 1.144609 -1.567992 11 1 0 -3.350022 1.129517 -0.085170 12 6 0 -2.375917 -0.761426 -0.514349 13 1 0 -3.349963 -1.129617 -0.085620 14 1 0 -2.328009 -1.144092 -1.568461 15 8 0 2.181646 -0.000069 0.214410 16 6 0 1.493120 1.139617 -0.246276 17 6 0 1.493145 -1.139612 -0.246645 18 6 0 0.302453 0.704377 -1.027732 19 8 0 1.976016 2.219524 0.054390 20 6 0 0.302491 -0.704106 -1.027991 21 8 0 1.976010 -2.219615 0.053721 22 1 0 -0.118112 1.349221 -1.803486 23 1 0 -0.117975 -1.348655 -1.804054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714521 0.000000 3 C 2.394458 1.393058 0.000000 4 C 1.393048 2.394463 1.397243 0.000000 5 H 1.102366 3.805952 3.394212 2.165683 0.000000 6 H 3.805963 1.102368 2.165686 3.394218 4.888560 7 H 3.395457 2.172330 1.100631 2.171813 4.306485 8 H 2.172321 3.395462 2.171812 1.100632 2.506294 9 C 1.490527 2.521068 2.891657 2.496742 2.211501 10 H 2.151852 3.292887 3.834170 3.391609 2.496105 11 H 2.120570 3.260265 3.473855 2.985145 2.597740 12 C 2.521072 1.490526 2.496746 2.891659 3.512241 13 H 3.260258 2.120581 2.985150 3.473854 4.218073 14 H 3.292917 2.151856 3.391627 3.834192 4.173615 15 O 3.716095 3.716006 3.313130 3.313177 4.113479 16 C 2.831082 3.768472 3.398472 2.892279 2.959415 17 C 3.768586 2.831001 2.892235 3.398524 4.460996 18 C 2.162433 2.915283 3.048343 2.706413 2.560877 19 O 3.373873 4.840711 4.269758 3.468226 3.113967 20 C 2.915424 2.162345 2.706396 3.048417 3.666573 21 O 4.840786 3.373781 3.468136 4.269759 5.603380 22 H 2.399261 3.616532 3.895669 3.377411 2.489850 23 H 3.616723 2.399303 3.377493 3.895805 4.403273 6 7 8 9 10 6 H 0.000000 7 H 2.506293 0.000000 8 H 4.306492 2.508783 0.000000 9 C 3.512240 3.987855 3.475944 0.000000 10 H 4.173600 4.932070 4.310860 1.122425 0.000000 11 H 4.218069 4.504966 3.824527 1.126118 1.800937 12 C 2.211495 3.475947 3.987857 1.522967 2.178399 13 H 2.597723 3.824534 4.504964 2.169956 2.900654 14 H 2.496110 4.310874 4.932092 2.178423 2.288701 15 O 4.113387 3.457237 3.457321 4.677868 4.982448 16 C 4.460885 3.901741 3.083191 3.896717 4.043323 17 C 2.959316 3.083090 3.901809 4.319241 4.643847 18 C 3.666444 3.864297 3.376347 2.727825 2.721276 19 O 5.603302 4.705106 3.316893 4.624772 4.723635 20 C 2.560773 3.376293 3.864382 3.096183 3.260245 21 O 3.113853 3.316725 4.705114 5.305589 5.698515 22 H 4.403112 4.817416 4.054577 2.665688 2.231869 23 H 2.489859 4.054616 4.817549 3.348960 3.340152 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.259134 1.126117 0.000000 14 H 2.900683 1.122444 1.800948 0.000000 15 O 5.653766 4.677834 5.653724 4.982410 0.000000 16 C 4.845831 4.319175 5.350765 4.643763 1.408966 17 C 5.350821 3.896708 4.845795 4.043320 1.408958 18 C 3.796017 3.096096 4.194193 3.260147 2.360196 19 O 5.438224 5.305549 6.293044 5.698437 2.234834 20 C 4.194274 2.727816 3.795990 2.721254 2.360181 21 O 6.293059 4.624747 5.438152 4.723643 2.234836 22 H 3.666895 3.348789 4.420470 3.339984 3.343856 23 H 4.420637 2.665798 3.666980 2.231950 3.343820 16 17 18 19 20 16 C 0.000000 17 C 2.279229 0.000000 18 C 1.489226 2.329837 0.000000 19 O 1.220568 3.406990 2.503491 0.000000 20 C 2.329805 1.489236 1.408483 3.538340 0.000000 21 O 3.406997 1.220568 3.538371 4.439139 2.503505 22 H 2.250535 3.348760 1.092929 2.931638 2.234827 23 H 3.348701 2.250539 2.234810 4.535472 1.092935 21 22 23 21 O 0.000000 22 H 4.535544 0.000000 23 H 2.931667 2.697876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303565 1.357244 0.296976 2 6 0 -1.303420 -1.357277 0.296886 3 6 0 -0.846096 -0.698646 1.436040 4 6 0 -0.846167 0.698597 1.436077 5 1 0 -1.153507 2.444268 0.191748 6 1 0 -1.153301 -2.444292 0.191636 7 1 0 -0.348977 -1.254414 2.245598 8 1 0 -0.349108 1.254369 2.245669 9 6 0 -2.401771 0.761433 -0.515812 10 1 0 -2.352574 1.144323 -1.569763 11 1 0 -3.376379 1.129461 -0.088219 12 6 0 -2.401695 -0.761534 -0.515856 13 1 0 -3.376269 -1.129673 -0.088284 14 1 0 -2.352460 -1.144378 -1.569842 15 8 0 2.154935 0.000050 0.218474 16 6 0 1.466961 1.139643 -0.243266 17 6 0 1.467037 -1.139587 -0.243247 18 6 0 0.277282 0.704243 -1.026137 19 8 0 1.949456 2.219611 0.057819 20 6 0 0.277351 -0.704241 -1.026157 21 8 0 1.949550 -2.219528 0.057906 22 1 0 -0.142327 1.348945 -1.802527 23 1 0 -0.142128 -1.348931 -1.802635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578027 0.8580845 0.6509454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212981574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read 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. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048010891E-01 A.U. after 2 cycles Convg = 0.1895D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847287 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900621 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258664 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678885 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206912 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265265 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206878 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265263 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826731 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken atomic charges: 1 1 C -0.083411 2 C -0.083425 3 C -0.150351 4 C -0.150357 5 H 0.138725 6 H 0.138723 7 H 0.152715 8 H 0.152713 9 C -0.140039 10 H 0.090103 11 H 0.099379 12 C -0.140039 13 H 0.099378 14 H 0.090102 15 O -0.258664 16 C 0.321115 17 C 0.321115 18 C -0.206912 19 O -0.265265 20 C -0.206878 21 O -0.265263 22 H 0.173269 23 H 0.173265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055313 2 C 0.055298 3 C 0.002364 4 C 0.002357 9 C 0.049442 12 C 0.049442 15 O -0.258664 16 C 0.321115 17 C 0.321115 18 C -0.033643 19 O -0.265265 20 C -0.033612 21 O -0.265263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066475 2 C -0.066564 3 C -0.188969 4 C -0.189021 5 H 0.098170 6 H 0.098178 7 H 0.147449 8 H 0.147448 9 C -0.041909 10 H 0.036085 11 H 0.050502 12 C -0.041892 13 H 0.050499 14 H 0.036082 15 O -0.809751 16 C 1.115016 17 C 1.114990 18 C -0.150738 19 O -0.711030 20 C -0.150634 21 O -0.711020 22 H 0.116794 23 H 0.116788 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031694 2 C 0.031614 3 C -0.041520 4 C -0.041573 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044678 10 H 0.000000 11 H 0.000000 12 C 0.044689 13 H 0.000000 14 H 0.000000 15 O -0.809751 16 C 1.115016 17 C 1.114990 18 C -0.033944 19 O -0.711030 20 C -0.033846 21 O -0.711020 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= -0.0001 Z= -1.9278 Tot= 6.1663 N-N= 4.686212981574D+02 E-N=-8.394460294552D+02 KE=-4.711704099361D+01 Exact polarizability: 98.590 -0.001 121.595 -0.849 0.000 82.627 Approx polarizability: 66.326 -0.002 116.029 -0.815 -0.001 72.225 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 --- -806.3780 -1.5391 -1.3178 -0.3713 -0.0104 0.5356 Low frequencies --- 1.5495 62.4355 111.7376 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.3780 62.4355 111.7376 Red. masses -- 6.7020 4.3328 6.8013 Frc consts -- 2.5676 0.0100 0.0500 IR Inten -- 71.5788 1.5333 3.4384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 5 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 6 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 7 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 8 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 9 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 10 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 11 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 12 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 13 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 16 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 17 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 18 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 19 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 20 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 21 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 22 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.6008 166.3792 188.0589 Red. masses -- 7.1834 15.5205 2.2255 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9928 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 2 6 -0.11 0.07 0.06 0.02 0.00 0.00 0.09 0.05 -0.03 3 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 4 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 5 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 6 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 7 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 8 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 9 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 10 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 11 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 12 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 13 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 15 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 16 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 17 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 18 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 19 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 20 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 21 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 22 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 23 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.7847 241.4475 340.3442 Red. masses -- 4.0734 3.2210 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6963 0.6170 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 2 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 3 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 4 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 5 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 6 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 7 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 8 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 9 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 10 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 11 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 12 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 13 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 15 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 16 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 17 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 18 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 19 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 20 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 21 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 22 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 23 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2932 447.5236 492.3770 Red. masses -- 10.8458 7.7057 2.1132 Frc consts -- 0.9834 0.9093 0.3019 IR Inten -- 18.4978 0.2210 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 2 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 3 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 4 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 5 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 6 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 7 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 8 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 9 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 10 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 11 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 12 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 13 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 14 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 15 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 16 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 17 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 18 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 19 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 20 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 21 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 22 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 23 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6578 583.2008 600.5828 Red. masses -- 6.4142 5.5391 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8655 0.8282 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 2 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 3 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 4 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 5 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 6 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 7 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 8 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 9 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 10 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 11 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 12 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 13 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 14 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 16 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 17 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 18 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 19 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 20 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 21 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 22 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 23 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8560 698.3402 732.3208 Red. masses -- 7.2714 12.1321 5.9007 Frc consts -- 1.9685 3.4860 1.8645 IR Inten -- 6.6283 1.3975 5.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 4 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 5 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 6 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 7 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 8 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 9 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 10 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 11 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 12 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 13 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 16 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 17 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 18 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 19 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 20 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 21 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 22 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 23 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3509 800.3349 801.8226 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2948 0.9407 62.5494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.00 0.03 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 6 0.00 0.03 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 5 1 0.13 -0.05 -0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 6 1 -0.13 -0.05 0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 7 1 -0.04 0.03 0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 8 1 0.04 0.03 -0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 9 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 10 1 0.03 0.00 -0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 11 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 12 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 13 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 14 1 -0.03 0.00 0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 15 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.01 -0.27 0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 19 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.27 -0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 21 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 23 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 22 23 24 A A A Frequencies -- 879.6795 895.8360 974.0094 Red. masses -- 1.5251 1.1396 1.5960 Frc consts -- 0.6953 0.5388 0.8921 IR Inten -- 1.6595 15.7459 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 2 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 3 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 5 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 6 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 7 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 8 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 9 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 10 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 11 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 12 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 13 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 18 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 23 1 0.02 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.7639 982.9058 995.1597 Red. masses -- 1.3121 1.4263 1.8994 Frc consts -- 0.7436 0.8119 1.1083 IR Inten -- 1.7850 6.1681 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 2 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 4 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 5 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 6 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 7 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 8 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 9 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 10 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 11 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 12 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 13 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 14 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 17 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 18 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 23 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7389 1060.4049 1071.3803 Red. masses -- 2.1779 1.6521 1.9841 Frc consts -- 1.4384 1.0945 1.3418 IR Inten -- 1.7680 2.3232 7.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 2 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 3 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 4 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 5 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 6 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 7 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 8 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 9 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 10 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 11 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 12 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 13 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 14 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 15 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 16 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 17 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 18 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 19 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 20 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 21 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 23 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0670 1099.5464 1099.7029 Red. masses -- 1.6013 2.3270 1.7800 Frc consts -- 1.1293 1.6576 1.2683 IR Inten -- 5.1847 7.7835 13.9625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 5 1 0.03 -0.03 -0.16 -0.03 0.00 -0.06 -0.05 0.11 0.16 6 1 0.03 0.03 -0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 7 1 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.14 -0.34 -0.19 8 1 -0.02 0.03 -0.01 0.00 0.02 -0.01 0.14 -0.34 0.19 9 6 0.03 -0.03 0.02 0.01 -0.02 0.01 -0.10 -0.01 -0.02 10 1 0.06 0.05 0.05 -0.01 -0.03 0.00 -0.08 -0.25 -0.10 11 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 12 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 13 1 -0.05 0.19 -0.01 -0.01 0.03 -0.04 0.23 -0.18 0.22 14 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 15 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 16 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 17 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 18 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 19 8 0.02 0.06 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 20 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 21 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 22 1 0.27 0.55 0.16 -0.43 -0.43 -0.28 -0.02 0.12 0.14 23 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.01 0.13 -0.14 34 35 36 A A A Frequencies -- 1165.4706 1170.7409 1182.0166 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6768 1.5628 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 2 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 4 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 5 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 6 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 7 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 8 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 9 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 10 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 12 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 13 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 14 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 23 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5385 1204.1061 1208.9259 Red. masses -- 1.4138 1.1497 3.0663 Frc consts -- 1.2025 0.9821 2.6403 IR Inten -- 1.1213 33.1644 233.9533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 2 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 6 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 7 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 8 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 9 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 10 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 11 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 12 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 13 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 14 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 15 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 16 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 17 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 18 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 20 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 22 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 23 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4287 1306.5461 1335.6797 Red. masses -- 1.1164 2.8467 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6935 10.9603 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 4 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 5 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 6 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 7 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 8 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 11 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 14 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 18 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 20 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 22 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 23 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4378 1391.4859 1403.8630 Red. masses -- 1.1134 8.0310 1.4326 Frc consts -- 1.2701 9.1617 1.6635 IR Inten -- 2.7061 207.5404 10.5623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 2 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 5 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 6 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 7 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 8 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 9 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 10 1 0.44 -0.24 -0.08 -0.13 0.05 0.01 0.48 -0.12 -0.03 11 1 0.07 -0.25 0.41 -0.02 0.07 -0.12 0.11 -0.17 0.42 12 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 13 1 -0.07 -0.25 -0.41 -0.03 -0.09 -0.16 0.11 0.17 0.42 14 1 -0.43 -0.24 0.08 -0.18 -0.07 0.02 0.48 0.12 -0.03 15 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 17 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 18 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 23 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2437 1441.4138 1480.0580 Red. masses -- 2.1034 2.3167 5.6590 Frc consts -- 2.4576 2.8359 7.3038 IR Inten -- 1.5173 3.1195 98.2243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 2 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 3 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 4 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 5 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 6 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 7 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 8 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 9 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 10 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 11 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 12 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 13 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 14 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 23 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9595 1672.5011 1695.3805 Red. masses -- 4.5390 9.5413 8.4344 Frc consts -- 6.3834 15.7249 14.2837 IR Inten -- 2.8010 13.5495 18.2359 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 3 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 4 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 5 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 6 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 7 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 8 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 9 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 10 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 11 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 12 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 13 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 14 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 23 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3521 2175.7821 2985.5412 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7042 IR Inten -- 616.7942 199.7955 0.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 17 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 18 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 19 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 20 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0607 3078.3609 3079.2549 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8769 IR Inten -- 11.2887 6.3313 2.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 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 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 10 1 0.00 0.14 -0.36 -0.04 -0.18 0.53 -0.04 -0.19 0.56 11 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 0.38 -0.13 -0.18 12 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 13 1 0.51 0.20 -0.21 0.35 0.12 -0.18 -0.35 -0.12 0.17 14 1 0.00 -0.14 -0.36 -0.04 0.20 0.57 0.04 -0.17 -0.51 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3164.4560 3165.4236 3179.5139 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6935 10.4981 46.0164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 2 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 4 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 5 1 0.09 0.67 -0.07 0.10 0.67 -0.07 -0.02 -0.16 0.02 6 1 -0.10 0.68 0.07 0.09 -0.66 -0.07 0.02 -0.16 -0.02 7 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 8 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8838 3220.1559 3226.9669 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8780 52.8121 86.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 6 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 7 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 8 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.02 0.02 0.27 -0.41 0.50 -0.27 0.42 -0.50 23 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 -0.27 -0.41 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.836512103.220772772.49224 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85808 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.9 (Joules/Mol) 116.08865 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.57 (Kelvin) 319.10 347.39 489.68 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.75 1053.64 1112.68 1151.50 1153.64 1265.66 1288.91 1401.38 1411.10 1414.18 1431.81 1523.29 1525.68 1541.48 1574.12 1582.00 1582.23 1676.85 1684.43 1700.66 1728.74 1732.44 1739.37 1784.70 1879.83 1921.74 2001.97 2002.04 2019.84 2026.15 2073.87 2129.47 2222.85 2406.35 2439.27 3020.50 3130.46 4295.52 4327.92 4429.07 4430.36 4552.94 4554.33 4574.61 4589.53 4633.08 4642.88 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340004D-68 -68.468516 -157.654584 Total V=0 0.421652D+17 16.624954 38.280371 Vib (Bot) 0.351595D-82 -82.453957 -189.857252 Vib (Bot) 1 0.330650D+01 0.519369 1.195891 Vib (Bot) 2 0.183229D+01 0.262994 0.605566 Vib (Bot) 3 0.180151D+01 0.255636 0.588623 Vib (Bot) 4 0.121266D+01 0.083740 0.192818 Vib (Bot) 5 0.106499D+01 0.027346 0.062966 Vib (Bot) 6 0.891204D+00 -0.050023 -0.115182 Vib (Bot) 7 0.811569D+00 -0.090675 -0.208786 Vib (Bot) 8 0.545461D+00 -0.263236 -0.606123 Vib (Bot) 9 0.456893D+00 -0.340186 -0.783306 Vib (Bot) 10 0.383961D+00 -0.415713 -0.957215 Vib (Bot) 11 0.336047D+00 -0.473600 -1.090505 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253151 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345353 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392410 Vib (V=0) 0.436026D+03 2.639513 6.077703 Vib (V=0) 1 0.384409D+01 0.584794 1.346538 Vib (V=0) 2 0.239928D+01 0.380082 0.875171 Vib (V=0) 3 0.236961D+01 0.374676 0.862724 Vib (V=0) 4 0.181170D+01 0.258086 0.594264 Vib (V=0) 5 0.167652D+01 0.224409 0.516722 Vib (V=0) 6 0.152188D+01 0.182381 0.419948 Vib (V=0) 7 0.145323D+01 0.162334 0.373787 Vib (V=0) 8 0.123995D+01 0.093405 0.215072 Vib (V=0) 9 0.117731D+01 0.070891 0.163234 Vib (V=0) 10 0.113042D+01 0.053239 0.122587 Vib (V=0) 11 0.110243D+01 0.042353 0.097521 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015125 13.850338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003574 -0.000001314 -0.000000390 2 6 0.000003487 -0.000002966 0.000006809 3 6 -0.000001762 -0.000001430 -0.000003727 4 6 0.000000656 -0.000001223 0.000001624 5 1 -0.000000471 -0.000000492 -0.000000263 6 1 -0.000000333 0.000000879 0.000000100 7 1 -0.000000444 0.000000158 -0.000000047 8 1 0.000000213 -0.000000360 -0.000000002 9 6 -0.000002861 -0.000002136 0.000000374 10 1 -0.000000013 0.000002551 -0.000002474 11 1 0.000000007 -0.000000752 -0.000000175 12 6 -0.000002212 -0.000000362 -0.000008502 13 1 0.000000529 -0.000000372 0.000000134 14 1 -0.000000636 0.000002905 0.000007870 15 8 -0.000001606 0.000001910 -0.000001294 16 6 0.000001548 0.000002835 0.000002685 17 6 -0.000003974 0.000003162 0.000000347 18 6 0.000006799 0.000004267 -0.000000919 19 8 0.000000243 0.000000934 0.000000925 20 6 -0.000003259 -0.000008301 -0.000003926 21 8 0.000000061 0.000000295 -0.000001602 22 1 0.000001304 -0.000000826 -0.000001461 23 1 -0.000000851 0.000000638 0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008502 RMS 0.000002743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005676 RMS 0.000000693 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02627 0.00032 0.00114 0.00231 0.00266 Eigenvalues --- 0.00303 0.00459 0.00525 0.00584 0.00630 Eigenvalues --- 0.00721 0.00801 0.00897 0.00946 0.01003 Eigenvalues --- 0.01083 0.01259 0.01298 0.01466 0.01533 Eigenvalues --- 0.01630 0.01957 0.01979 0.02076 0.02091 Eigenvalues --- 0.02497 0.02644 0.03351 0.03370 0.03638 Eigenvalues --- 0.04396 0.04508 0.04815 0.05477 0.05596 Eigenvalues --- 0.05710 0.06402 0.06963 0.07370 0.11431 Eigenvalues --- 0.12909 0.15090 0.16937 0.21862 0.21944 Eigenvalues --- 0.24214 0.24450 0.25319 0.26485 0.26721 Eigenvalues --- 0.27421 0.31467 0.31687 0.32978 0.33484 Eigenvalues --- 0.34469 0.34992 0.37278 0.37356 0.45261 Eigenvalues --- 0.61945 1.16314 1.17502 Eigenvectors required to have negative eigenvalues: R11 R5 R23 R21 R10 1 0.30725 0.30720 0.18689 0.18688 0.15232 R4 R12 R6 D199 D205 1 0.15230 0.14220 0.14216 -0.12512 0.12512 Angle between quadratic step and forces= 71.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R4 5.34997 0.00000 0.00000 -0.00015 -0.00015 5.34982 R5 4.08641 0.00000 0.00000 -0.00009 -0.00009 4.08632 R6 4.53395 0.00000 0.00000 0.00005 0.00005 4.53400 R7 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R10 5.34982 0.00000 0.00000 0.00001 0.00001 5.34982 R11 4.08624 0.00000 0.00000 0.00008 0.00008 4.08632 R12 4.53403 0.00000 0.00000 -0.00003 -0.00003 4.53400 R13 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 5.46553 0.00000 0.00000 -0.00003 -0.00003 5.46550 R16 5.11435 0.00000 0.00000 0.00003 0.00003 5.11437 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 5.46562 0.00000 0.00000 -0.00012 -0.00012 5.46550 R19 5.11438 0.00000 0.00000 -0.00001 -0.00001 5.11437 R20 5.59248 0.00000 0.00000 -0.00015 -0.00015 5.59233 R21 4.83936 0.00000 0.00000 -0.00010 -0.00010 4.83925 R22 5.59230 0.00000 0.00000 0.00003 0.00003 5.59233 R23 4.83916 0.00000 0.00000 0.00009 0.00009 4.83925 R24 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R26 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R27 5.15484 0.00000 0.00000 0.00001 0.00001 5.15485 R28 5.03742 0.00000 0.00000 0.00014 0.00014 5.03756 R29 5.14247 0.00000 0.00000 0.00001 0.00001 5.14248 R30 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R31 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12108 R32 5.15482 0.00000 0.00000 0.00002 0.00002 5.15485 R33 5.03763 0.00000 0.00000 -0.00007 -0.00007 5.03756 R34 5.14243 0.00000 0.00000 0.00005 0.00005 5.14247 R35 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R36 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R37 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R38 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R39 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R40 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R41 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R42 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R43 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A3 2.15915 0.00000 0.00000 0.00003 0.00003 2.15917 A4 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A5 1.42427 0.00000 0.00000 -0.00002 -0.00002 1.42425 A6 2.19722 0.00000 0.00000 0.00005 0.00005 2.19727 A7 0.87513 0.00000 0.00000 0.00002 0.00002 0.87515 A8 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A9 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A10 2.15919 0.00000 0.00000 -0.00002 -0.00002 2.15917 A11 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A12 1.42424 0.00000 0.00000 0.00001 0.00001 1.42425 A13 2.19729 0.00000 0.00000 -0.00002 -0.00002 2.19727 A14 0.87515 0.00000 0.00000 0.00000 0.00000 0.87515 A15 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A16 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 1.72391 0.00000 0.00000 -0.00004 -0.00004 1.72387 A19 1.57291 0.00000 0.00000 -0.00003 -0.00003 1.57287 A20 1.55965 0.00000 0.00000 0.00003 0.00003 1.55968 A21 2.07218 0.00000 0.00000 0.00003 0.00003 2.07220 A22 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A23 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A24 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A25 1.72383 0.00000 0.00000 0.00004 0.00004 1.72387 A26 1.57284 0.00000 0.00000 0.00004 0.00004 1.57287 A27 1.55971 0.00000 0.00000 -0.00003 -0.00003 1.55968 A28 2.07223 0.00000 0.00000 -0.00002 -0.00002 2.07220 A29 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A30 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A31 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A32 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A33 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A34 0.96966 0.00000 0.00000 0.00000 0.00000 0.96966 A35 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A36 2.75946 0.00000 0.00000 -0.00003 -0.00003 2.75943 A37 2.57702 0.00000 0.00000 -0.00002 -0.00002 2.57700 A38 1.54978 0.00000 0.00000 0.00004 0.00004 1.54981 A39 1.79296 0.00000 0.00000 0.00003 0.00003 1.79299 A40 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A41 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A42 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A43 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A44 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A45 1.54985 0.00000 0.00000 -0.00003 -0.00003 1.54981 A46 1.79302 0.00000 0.00000 -0.00003 -0.00003 1.79299 A47 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A48 2.75941 0.00000 0.00000 0.00002 0.00002 2.75943 A49 2.57697 0.00000 0.00000 0.00003 0.00003 2.57700 A50 0.96964 0.00000 0.00000 0.00002 0.00002 0.96966 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 2.06857 0.00000 0.00000 -0.00002 -0.00002 2.06855 A53 1.84603 0.00000 0.00000 -0.00001 -0.00001 1.84602 A54 0.75789 0.00000 0.00000 0.00002 0.00002 0.75791 A55 1.64776 0.00000 0.00000 -0.00002 -0.00002 1.64774 A56 1.88372 0.00000 0.00000 -0.00003 -0.00003 1.88370 A57 2.40497 0.00000 0.00000 0.00000 0.00000 2.40497 A58 1.49443 0.00000 0.00000 -0.00001 -0.00001 1.49442 A59 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A60 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A61 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A62 2.06856 0.00000 0.00000 -0.00001 -0.00001 2.06855 A63 1.84601 0.00000 0.00000 0.00001 0.00001 1.84602 A64 0.75791 0.00000 0.00000 0.00000 0.00000 0.75791 A65 1.64776 0.00000 0.00000 -0.00002 -0.00002 1.64774 A66 1.88367 0.00000 0.00000 0.00002 0.00002 1.88370 A67 2.40499 0.00000 0.00000 -0.00002 -0.00002 2.40497 A68 1.49441 0.00000 0.00000 0.00000 0.00000 1.49442 A69 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A70 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A71 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A72 0.88525 0.00000 0.00000 0.00000 0.00000 0.88525 A73 1.87761 0.00000 0.00000 -0.00003 -0.00003 1.87757 A74 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A75 0.95471 0.00000 0.00000 0.00000 0.00000 0.95472 A76 1.34992 0.00000 0.00000 0.00000 0.00000 1.34993 A77 1.56874 0.00000 0.00000 -0.00002 -0.00002 1.56872 A78 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A79 0.86066 0.00000 0.00000 0.00001 0.00001 0.86067 A80 0.98265 0.00000 0.00000 0.00001 0.00001 0.98266 A81 2.31787 0.00000 0.00000 -0.00002 -0.00002 2.31785 A82 1.28963 0.00000 0.00000 0.00005 0.00005 1.28968 A83 2.31869 0.00000 0.00000 -0.00004 -0.00004 2.31865 A84 1.59181 0.00000 0.00000 -0.00003 -0.00003 1.59178 A85 2.54946 0.00000 0.00000 -0.00002 -0.00002 2.54945 A86 1.73327 0.00000 0.00000 -0.00003 -0.00003 1.73324 A87 0.91683 0.00000 0.00000 0.00006 0.00006 0.91689 A88 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A89 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A90 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A91 0.88527 0.00000 0.00000 -0.00001 -0.00001 0.88526 A92 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A93 0.84577 0.00000 0.00000 -0.00001 -0.00001 0.84576 A94 0.95472 0.00000 0.00000 -0.00001 -0.00001 0.95472 A95 1.34995 0.00000 0.00000 -0.00002 -0.00002 1.34993 A96 1.56870 0.00000 0.00000 0.00002 0.00002 1.56872 A97 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08082 A98 0.86067 0.00000 0.00000 -0.00001 -0.00001 0.86067 A99 0.98268 0.00000 0.00000 -0.00002 -0.00002 0.98266 A100 2.31783 0.00000 0.00000 0.00002 0.00002 2.31785 A101 1.28973 0.00000 0.00000 -0.00004 -0.00004 1.28968 A102 2.31868 0.00000 0.00000 -0.00003 -0.00003 2.31865 A103 1.59175 0.00000 0.00000 0.00003 0.00003 1.59178 A104 2.54948 0.00000 0.00000 -0.00003 -0.00003 2.54945 A105 1.73321 0.00000 0.00000 0.00003 0.00003 1.73324 A106 0.91693 0.00000 0.00000 -0.00004 -0.00004 0.91689 A107 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A108 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A109 2.20168 0.00000 0.00000 0.00002 0.00002 2.20170 D1 -2.95354 0.00000 0.00000 -0.00003 -0.00003 -2.95357 D2 0.01849 0.00000 0.00000 -0.00004 -0.00004 0.01845 D3 0.58775 0.00000 0.00000 0.00002 0.00002 0.58778 D4 -2.72340 0.00000 0.00000 0.00002 0.00002 -2.72339 D5 -1.19956 0.00000 0.00000 -0.00004 -0.00004 -1.19960 D6 1.77247 0.00000 0.00000 -0.00005 -0.00005 1.77242 D7 -2.72211 0.00000 0.00000 -0.00003 -0.00003 -2.72214 D8 1.54487 0.00000 0.00000 -0.00003 -0.00003 1.54484 D9 -0.56218 0.00000 0.00000 -0.00002 -0.00002 -0.56220 D10 0.80484 0.00000 0.00000 0.00002 0.00002 0.80486 D11 -1.21137 0.00000 0.00000 0.00002 0.00002 -1.21134 D12 2.96476 0.00000 0.00000 0.00003 0.00003 2.96480 D13 -1.02162 0.00000 0.00000 0.00000 0.00000 -1.02161 D14 -3.03782 0.00000 0.00000 0.00001 0.00001 -3.03781 D15 1.13831 0.00000 0.00000 0.00002 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0.00001 0.00001 -1.86265 D164 1.77233 0.00000 0.00000 -0.00005 -0.00005 1.77228 D165 0.44587 0.00000 0.00000 -0.00001 -0.00001 0.44586 D166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D167 0.43756 0.00000 0.00000 -0.00002 -0.00002 0.43754 D168 0.95451 0.00000 0.00000 -0.00001 -0.00001 0.95450 D169 1.34660 0.00000 0.00000 -0.00002 -0.00002 1.34658 D170 -1.41681 0.00000 0.00000 0.00001 0.00001 -1.41680 D171 2.21818 0.00000 0.00000 -0.00004 -0.00004 2.21814 D172 0.00834 0.00000 0.00000 -0.00002 -0.00002 0.00832 D173 -0.43752 0.00000 0.00000 -0.00002 -0.00002 -0.43754 D174 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D175 0.51699 0.00000 0.00000 -0.00002 -0.00002 0.51696 D176 0.90907 0.00000 0.00000 -0.00003 -0.00003 0.90904 D177 -1.85434 0.00000 0.00000 0.00000 0.00000 -1.85434 D178 1.78066 0.00000 0.00000 -0.00006 -0.00006 1.78060 D179 -0.50864 0.00000 0.00000 -0.00001 -0.00001 -0.50865 D180 -0.95450 0.00000 0.00000 0.00000 0.00000 -0.95450 D181 -0.51695 0.00000 0.00000 -0.00002 -0.00002 -0.51696 D182 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D183 0.39210 0.00000 0.00000 -0.00002 -0.00002 0.39208 D184 -2.37131 0.00000 0.00000 0.00001 0.00001 -2.37130 D185 1.26368 0.00000 0.00000 -0.00004 -0.00004 1.26363 D186 -0.90071 0.00000 0.00000 -0.00001 -0.00001 -0.90073 D187 -1.34658 0.00000 0.00000 0.00000 0.00000 -1.34658 D188 -0.90903 0.00000 0.00000 -0.00002 -0.00002 -0.90904 D189 -0.39207 0.00000 0.00000 -0.00001 -0.00001 -0.39208 D190 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D191 -2.76339 0.00000 0.00000 0.00001 0.00001 -2.76338 D192 0.87160 0.00000 0.00000 -0.00004 -0.00004 0.87156 D193 1.86272 0.00000 0.00000 -0.00007 -0.00007 1.86266 D194 1.41686 0.00000 0.00000 -0.00006 -0.00006 1.41680 D195 1.85441 0.00000 0.00000 -0.00007 -0.00007 1.85434 D196 2.37137 0.00000 0.00000 -0.00006 -0.00006 2.37130 D197 2.76345 0.00000 0.00000 -0.00007 -0.00007 2.76338 D198 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D199 -2.64815 0.00000 0.00000 -0.00010 -0.00010 -2.64825 D200 -1.77221 0.00000 0.00000 -0.00007 -0.00007 -1.77228 D201 -2.21808 0.00000 0.00000 -0.00006 -0.00006 -2.21814 D202 -1.78052 0.00000 0.00000 -0.00008 -0.00008 -1.78060 D203 -1.26357 0.00000 0.00000 -0.00007 -0.00007 -1.26363 D204 -0.87148 0.00000 0.00000 -0.00008 -0.00008 -0.87156 D205 2.64830 0.00000 0.00000 -0.00005 -0.00005 2.64825 D206 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.395616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.393 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.8311 -DE/DX = 0.0 ! ! R5 R(1,18) 2.1624 -DE/DX = 0.0 ! ! R6 R(1,22) 2.3993 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R8 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R9 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R10 R(2,17) 2.831 -DE/DX = 0.0 ! ! R11 R(2,20) 2.1623 -DE/DX = 0.0 ! ! R12 R(2,23) 2.3993 -DE/DX = 0.0 ! ! R13 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R14 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R15 R(3,17) 2.8922 -DE/DX = 0.0 ! ! R16 R(3,20) 2.7064 -DE/DX = 0.0 ! ! R17 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R18 R(4,16) 2.8923 -DE/DX = 0.0 ! ! R19 R(4,18) 2.7064 -DE/DX = 0.0 ! ! R20 R(5,16) 2.9594 -DE/DX = 0.0 ! ! R21 R(5,18) 2.5609 -DE/DX = 0.0 ! ! R22 R(6,17) 2.9593 -DE/DX = 0.0 ! ! R23 R(6,20) 2.5608 -DE/DX = 0.0 ! ! R24 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R25 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R26 R(9,12) 1.523 -DE/DX = 0.0 ! ! R27 R(9,18) 2.7278 -DE/DX = 0.0 ! ! R28 R(9,22) 2.6657 -DE/DX = 0.0 ! ! R29 R(10,18) 2.7213 -DE/DX = 0.0 ! ! R30 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R31 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R32 R(12,20) 2.7278 -DE/DX = 0.0 ! ! R33 R(12,23) 2.6658 -DE/DX = 0.0 ! ! R34 R(14,20) 2.7213 -DE/DX = 0.0 ! ! R35 R(15,16) 1.409 -DE/DX = 0.0 ! ! R36 R(15,17) 1.409 -DE/DX = 0.0 ! ! R37 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R38 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R39 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R40 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R41 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R42 R(18,22) 1.0929 -DE/DX = 0.0 ! ! R43 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9729 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.9219 -DE/DX = 0.0 ! ! A3 A(4,1,22) 123.71 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.2578 -DE/DX = 0.0 ! ! A5 A(5,1,22) 81.6047 -DE/DX = 0.0 ! ! A6 A(9,1,16) 125.8913 -DE/DX = 0.0 ! ! A7 A(16,1,22) 50.1414 -DE/DX = 0.0 ! ! A8 A(3,2,6) 119.9721 -DE/DX = 0.0 ! ! A9 A(3,2,12) 119.9215 -DE/DX = 0.0 ! ! A10 A(3,2,23) 123.7124 -DE/DX = 0.0 ! ! A11 A(6,2,12) 116.2572 -DE/DX = 0.0 ! ! A12 A(6,2,23) 81.6031 -DE/DX = 0.0 ! ! A13 A(12,2,17) 125.8957 -DE/DX = 0.0 ! ! A14 A(17,2,23) 50.1424 -DE/DX = 0.0 ! ! A15 A(2,3,4) 118.2162 -DE/DX = 0.0 ! ! A16 A(2,3,7) 120.7314 -DE/DX = 0.0 ! ! A17 A(4,3,7) 120.3285 -DE/DX = 0.0 ! ! A18 A(4,3,17) 98.7726 -DE/DX = 0.0 ! ! A19 A(4,3,20) 90.1211 -DE/DX = 0.0 ! ! A20 A(7,3,17) 89.3613 -DE/DX = 0.0 ! ! A21 A(7,3,20) 118.727 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.2165 -DE/DX = 0.0 ! ! A23 A(1,4,8) 120.7314 -DE/DX = 0.0 ! ! A24 A(3,4,8) 120.3283 -DE/DX = 0.0 ! ! A25 A(3,4,16) 98.768 -DE/DX = 0.0 ! ! A26 A(3,4,18) 90.1169 -DE/DX = 0.0 ! ! A27 A(8,4,16) 89.3646 -DE/DX = 0.0 ! ! A28 A(8,4,18) 118.7298 -DE/DX = 0.0 ! ! A29 A(1,9,10) 110.0831 -DE/DX = 0.0 ! ! A30 A(1,9,11) 107.4558 -DE/DX = 0.0 ! ! A31 A(1,9,12) 113.5601 -DE/DX = 0.0 ! ! A32 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A33 A(10,9,12) 109.9438 -DE/DX = 0.0 ! ! A34 A(10,9,22) 55.5572 -DE/DX = 0.0 ! ! A35 A(11,9,12) 109.0786 -DE/DX = 0.0 ! ! A36 A(11,9,18) 158.1055 -DE/DX = 0.0 ! ! A37 A(11,9,22) 147.6525 -DE/DX = 0.0 ! ! A38 A(12,9,18) 88.7956 -DE/DX = 0.0 ! ! A39 A(12,9,22) 102.7291 -DE/DX = 0.0 ! ! A40 A(2,12,9) 113.5599 -DE/DX = 0.0 ! ! A41 A(2,12,13) 107.4568 -DE/DX = 0.0 ! ! A42 A(2,12,14) 110.0823 -DE/DX = 0.0 ! ! A43 A(9,12,13) 109.0781 -DE/DX = 0.0 ! ! A44 A(9,12,14) 109.9445 -DE/DX = 0.0 ! ! A45 A(9,12,20) 88.7996 -DE/DX = 0.0 ! ! A46 A(9,12,23) 102.7326 -DE/DX = 0.0 ! ! A47 A(13,12,14) 106.4386 -DE/DX = 0.0 ! ! A48 A(13,12,20) 158.1024 -DE/DX = 0.0 ! ! A49 A(13,12,23) 147.6495 -DE/DX = 0.0 ! ! A50 A(14,12,23) 55.5564 -DE/DX = 0.0 ! ! A51 A(16,15,17) 107.9641 -DE/DX = 0.0 ! ! A52 A(1,16,15) 118.5203 -DE/DX = 0.0 ! ! A53 A(1,16,19) 105.7695 -DE/DX = 0.0 ! ! A54 A(4,16,5) 43.424 -DE/DX = 0.0 ! ! A55 A(4,16,15) 94.4099 -DE/DX = 0.0 ! ! A56 A(4,16,19) 107.9294 -DE/DX = 0.0 ! ! A57 A(5,16,15) 137.7949 -DE/DX = 0.0 ! ! A58 A(5,16,19) 85.6248 -DE/DX = 0.0 ! ! A59 A(15,16,18) 109.0186 -DE/DX = 0.0 ! ! A60 A(15,16,19) 116.2179 -DE/DX = 0.0 ! ! A61 A(18,16,19) 134.7613 -DE/DX = 0.0 ! ! A62 A(2,17,15) 118.5199 -DE/DX = 0.0 ! ! A63 A(2,17,21) 105.7686 -DE/DX = 0.0 ! ! A64 A(3,17,6) 43.4252 -DE/DX = 0.0 ! ! A65 A(3,17,15) 94.4098 -DE/DX = 0.0 ! ! A66 A(3,17,21) 107.9266 -DE/DX = 0.0 ! ! A67 A(6,17,15) 137.7959 -DE/DX = 0.0 ! ! A68 A(6,17,21) 85.6236 -DE/DX = 0.0 ! ! A69 A(15,17,20) 109.0174 -DE/DX = 0.0 ! ! A70 A(15,17,21) 116.2186 -DE/DX = 0.0 ! ! A71 A(20,17,21) 134.7618 -DE/DX = 0.0 ! ! A72 A(1,18,10) 50.7212 -DE/DX = 0.0 ! ! A73 A(1,18,20) 107.5789 -DE/DX = 0.0 ! ! A74 A(4,18,5) 48.4579 -DE/DX = 0.0 ! ! A75 A(4,18,9) 54.7011 -DE/DX = 0.0 ! ! A76 A(4,18,10) 77.345 -DE/DX = 0.0 ! ! A77 A(4,18,20) 89.8823 -DE/DX = 0.0 ! ! A78 A(4,18,22) 119.2182 -DE/DX = 0.0 ! ! A79 A(5,18,9) 49.3121 -DE/DX = 0.0 ! ! A80 A(5,18,10) 56.3018 -DE/DX = 0.0 ! ! A81 A(5,18,20) 132.8045 -DE/DX = 0.0 ! ! A82 A(5,18,22) 73.8904 -DE/DX = 0.0 ! ! A83 A(9,18,16) 132.8512 -DE/DX = 0.0 ! ! A84 A(9,18,20) 91.2042 -DE/DX = 0.0 ! ! A85 A(10,18,16) 146.0736 -DE/DX = 0.0 ! ! A86 A(10,18,20) 99.3092 -DE/DX = 0.0 ! ! A87 A(10,18,22) 52.5305 -DE/DX = 0.0 ! ! A88 A(16,18,20) 106.9978 -DE/DX = 0.0 ! ! A89 A(16,18,22) 120.5094 -DE/DX = 0.0 ! ! A90 A(20,18,22) 126.1495 -DE/DX = 0.0 ! ! A91 A(2,20,14) 50.7221 -DE/DX = 0.0 ! ! A92 A(2,20,18) 107.5753 -DE/DX = 0.0 ! ! A93 A(3,20,6) 48.4591 -DE/DX = 0.0 ! ! A94 A(3,20,12) 54.7015 -DE/DX = 0.0 ! ! A95 A(3,20,14) 77.3462 -DE/DX = 0.0 ! ! A96 A(3,20,18) 89.8797 -DE/DX = 0.0 ! ! A97 A(3,20,23) 119.2253 -DE/DX = 0.0 ! ! A98 A(6,20,12) 49.313 -DE/DX = 0.0 ! ! A99 A(6,20,14) 56.3033 -DE/DX = 0.0 ! ! A100 A(6,20,18) 132.8021 -DE/DX = 0.0 ! ! A101 A(6,20,23) 73.8958 -DE/DX = 0.0 ! ! A102 A(12,20,17) 132.8505 -DE/DX = 0.0 ! ! A103 A(12,20,18) 91.2006 -DE/DX = 0.0 ! ! A104 A(14,20,17) 146.0745 -DE/DX = 0.0 ! ! A105 A(14,20,18) 99.3053 -DE/DX = 0.0 ! ! A106 A(14,20,23) 52.5361 -DE/DX = 0.0 ! ! A107 A(17,20,18) 106.9993 -DE/DX = 0.0 ! ! A108 A(17,20,23) 120.5085 -DE/DX = 0.0 ! ! A109 A(18,20,23) 126.1472 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.2254 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.0595 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.6758 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.0394 -DE/DX = 0.0 ! ! D5 D(22,1,4,3) -68.7299 -DE/DX = 0.0 ! ! D6 D(22,1,4,8) 101.555 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -155.9653 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 88.5147 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -32.2107 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 46.1137 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -69.4062 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 169.8684 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -58.5343 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) -174.0543 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 65.2203 -DE/DX = 0.0 ! ! D16 D(9,1,16,15) -84.7803 -DE/DX = 0.0 ! ! D17 D(9,1,16,19) 142.6938 -DE/DX = 0.0 ! ! D18 D(22,1,16,15) -121.6238 -DE/DX = 0.0 ! ! D19 D(22,1,16,19) 105.8503 -DE/DX = 0.0 ! ! D20 D(6,2,3,4) 169.2291 -DE/DX = 0.0 ! ! D21 D(6,2,3,7) -1.0549 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -33.677 -DE/DX = 0.0 ! ! D23 D(12,2,3,7) 156.039 -DE/DX = 0.0 ! ! D24 D(23,2,3,4) 68.7346 -DE/DX = 0.0 ! ! D25 D(23,2,3,7) -101.5494 -DE/DX = 0.0 ! ! D26 D(3,2,12,9) 32.2119 -DE/DX = 0.0 ! ! D27 D(3,2,12,13) -88.5134 -DE/DX = 0.0 ! ! D28 D(3,2,12,14) 155.9667 -DE/DX = 0.0 ! ! D29 D(6,2,12,9) -169.872 -DE/DX = 0.0 ! ! D30 D(6,2,12,13) 69.4027 -DE/DX = 0.0 ! ! D31 D(6,2,12,14) -46.1172 -DE/DX = 0.0 ! ! D32 D(17,2,12,9) -65.2233 -DE/DX = 0.0 ! ! D33 D(17,2,12,13) 174.0515 -DE/DX = 0.0 ! ! D34 D(17,2,12,14) 58.5316 -DE/DX = 0.0 ! ! D35 D(12,2,17,15) 84.7771 -DE/DX = 0.0 ! ! D36 D(12,2,17,21) -142.697 -DE/DX = 0.0 ! ! D37 D(23,2,17,15) 121.6211 -DE/DX = 0.0 ! ! D38 D(23,2,17,21) -105.8531 -DE/DX = 0.0 ! ! D39 D(2,3,4,1) 0.0006 -DE/DX = 0.0 ! ! D40 D(2,3,4,8) -170.3249 -DE/DX = 0.0 ! ! D41 D(2,3,4,16) -75.8954 -DE/DX = 0.0 ! ! D42 D(2,3,4,18) -46.4013 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 170.3252 -DE/DX = 0.0 ! ! D44 D(7,3,4,8) -0.0003 -DE/DX = 0.0 ! ! D45 D(7,3,4,16) 94.4292 -DE/DX = 0.0 ! ! D46 D(7,3,4,18) 123.9233 -DE/DX = 0.0 ! ! D47 D(17,3,4,1) 75.8969 -DE/DX = 0.0 ! ! D48 D(17,3,4,8) -94.4286 -DE/DX = 0.0 ! ! D49 D(17,3,4,16) 0.0008 -DE/DX = 0.0 ! ! D50 D(17,3,4,18) 29.495 -DE/DX = 0.0 ! ! D51 D(20,3,4,1) 46.402 -DE/DX = 0.0 ! ! D52 D(20,3,4,8) -123.9235 -DE/DX = 0.0 ! ! D53 D(20,3,4,16) -29.494 -DE/DX = 0.0 ! ! D54 D(20,3,4,18) 0.0001 -DE/DX = 0.0 ! ! D55 D(4,3,17,6) -144.285 -DE/DX = 0.0 ! ! D56 D(4,3,17,15) 33.6188 -DE/DX = 0.0 ! ! D57 D(4,3,17,21) 153.0033 -DE/DX = 0.0 ! ! D58 D(7,3,17,6) 95.1015 -DE/DX = 0.0 ! ! D59 D(7,3,17,15) -86.9948 -DE/DX = 0.0 ! ! D60 D(7,3,17,21) 32.3897 -DE/DX = 0.0 ! ! D61 D(4,3,20,6) -155.4582 -DE/DX = 0.0 ! ! D62 D(4,3,20,12) -91.5565 -DE/DX = 0.0 ! ! D63 D(4,3,20,14) -99.5668 -DE/DX = 0.0 ! ! D64 D(4,3,20,18) -0.0002 -DE/DX = 0.0 ! ! D65 D(4,3,20,23) -132.4331 -DE/DX = 0.0 ! ! D66 D(7,3,20,6) 79.3027 -DE/DX = 0.0 ! ! D67 D(7,3,20,12) 143.2044 -DE/DX = 0.0 ! ! D68 D(7,3,20,14) 135.1942 -DE/DX = 0.0 ! ! D69 D(7,3,20,18) -125.2393 -DE/DX = 0.0 ! ! D70 D(7,3,20,23) 102.3279 -DE/DX = 0.0 ! ! D71 D(3,4,16,5) 144.286 -DE/DX = 0.0 ! ! D72 D(3,4,16,15) -33.6209 -DE/DX = 0.0 ! ! D73 D(3,4,16,19) -153.0053 -DE/DX = 0.0 ! ! D74 D(8,4,16,5) -95.1004 -DE/DX = 0.0 ! ! D75 D(8,4,16,15) 86.9928 -DE/DX = 0.0 ! ! D76 D(8,4,16,19) -32.3916 -DE/DX = 0.0 ! ! D77 D(3,4,18,5) 155.4599 -DE/DX = 0.0 ! ! D78 D(3,4,18,9) 91.5587 -DE/DX = 0.0 ! ! D79 D(3,4,18,10) 99.5698 -DE/DX = 0.0 ! ! D80 D(3,4,18,20) -0.0002 -DE/DX = 0.0 ! ! D81 D(3,4,18,22) 132.4339 -DE/DX = 0.0 ! ! D82 D(8,4,18,5) -79.3029 -DE/DX = 0.0 ! ! D83 D(8,4,18,9) -143.2041 -DE/DX = 0.0 ! ! D84 D(8,4,18,10) -135.1931 -DE/DX = 0.0 ! ! D85 D(8,4,18,20) 125.237 -DE/DX = 0.0 ! ! D86 D(8,4,18,22) -102.3289 -DE/DX = 0.0 ! ! D87 D(1,5,16,18) 52.9537 -DE/DX = 0.0 ! ! D88 D(2,6,17,20) -52.9545 -DE/DX = 0.0 ! ! D89 D(1,9,12,2) -0.0006 -DE/DX = 0.0 ! ! D90 D(1,9,12,13) 119.8075 -DE/DX = 0.0 ! ! D91 D(1,9,12,14) -123.8305 -DE/DX = 0.0 ! ! D92 D(1,9,12,20) -47.2885 -DE/DX = 0.0 ! ! D93 D(1,9,12,23) -66.1647 -DE/DX = 0.0 ! ! D94 D(10,9,12,2) 123.8298 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) -116.3621 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D97 D(10,9,12,20) 76.542 -DE/DX = 0.0 ! ! D98 D(10,9,12,23) 57.6658 -DE/DX = 0.0 ! ! D99 D(11,9,12,2) -119.8081 -DE/DX = 0.0 ! ! D100 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D101 D(11,9,12,14) 116.362 -DE/DX = 0.0 ! ! D102 D(11,9,12,20) -167.0959 -DE/DX = 0.0 ! ! D103 D(11,9,12,23) 174.0279 -DE/DX = 0.0 ! ! D104 D(18,9,12,2) 47.2883 -DE/DX = 0.0 ! ! D105 D(18,9,12,13) 167.0964 -DE/DX = 0.0 ! ! D106 D(18,9,12,14) -76.5416 -DE/DX = 0.0 ! ! D107 D(18,9,12,20) 0.0004 -DE/DX = 0.0 ! ! D108 D(18,9,12,23) -18.8758 -DE/DX = 0.0 ! ! D109 D(22,9,12,2) 66.1642 -DE/DX = 0.0 ! ! D110 D(22,9,12,13) -174.0277 -DE/DX = 0.0 ! ! D111 D(22,9,12,14) -57.6657 -DE/DX = 0.0 ! ! D112 D(22,9,12,20) 18.8763 -DE/DX = 0.0 ! ! D113 D(22,9,12,23) 0.0001 -DE/DX = 0.0 ! ! D114 D(11,9,18,4) 56.5271 -DE/DX = 0.0 ! ! D115 D(11,9,18,5) -5.9005 -DE/DX = 0.0 ! ! D116 D(11,9,18,16) 30.8002 -DE/DX = 0.0 ! ! D117 D(11,9,18,20) 145.5301 -DE/DX = 0.0 ! ! D118 D(12,9,18,4) -89.0039 -DE/DX = 0.0 ! ! D119 D(12,9,18,5) -151.4315 -DE/DX = 0.0 ! ! D120 D(12,9,18,16) -114.7308 -DE/DX = 0.0 ! ! D121 D(12,9,18,20) -0.0009 -DE/DX = 0.0 ! ! D122 D(18,9,22,1) -55.4788 -DE/DX = 0.0 ! ! D123 D(9,12,20,3) 89.0015 -DE/DX = 0.0 ! ! D124 D(9,12,20,6) 151.4301 -DE/DX = 0.0 ! ! D125 D(9,12,20,17) 114.7272 -DE/DX = 0.0 ! ! D126 D(9,12,20,18) -0.0009 -DE/DX = 0.0 ! ! D127 D(13,12,20,3) -56.5335 -DE/DX = 0.0 ! ! D128 D(13,12,20,6) 5.8951 -DE/DX = 0.0 ! ! D129 D(13,12,20,17) -30.8078 -DE/DX = 0.0 ! ! D130 D(13,12,20,18) -145.5359 -DE/DX = 0.0 ! ! D131 D(20,12,23,2) 55.4748 -DE/DX = 0.0 ! ! D132 D(17,15,16,1) 53.2279 -DE/DX = 0.0 ! ! D133 D(17,15,16,4) 68.5229 -DE/DX = 0.0 ! ! D134 D(17,15,16,5) 66.381 -DE/DX = 0.0 ! ! D135 D(17,15,16,18) 0.528 -DE/DX = 0.0 ! ! D136 D(17,15,16,19) -179.0106 -DE/DX = 0.0 ! ! D137 D(16,15,17,2) -53.2251 -DE/DX = 0.0 ! ! D138 D(16,15,17,3) -68.5221 -DE/DX = 0.0 ! ! D139 D(16,15,17,6) -66.3771 -DE/DX = 0.0 ! ! D140 D(16,15,17,20) -0.5265 -DE/DX = 0.0 ! ! D141 D(16,15,17,21) 179.0144 -DE/DX = 0.0 ! ! D142 D(15,16,18,9) 107.9473 -DE/DX = 0.0 ! ! D143 D(15,16,18,10) 138.9206 -DE/DX = 0.0 ! ! D144 D(15,16,18,20) -0.3263 -DE/DX = 0.0 ! ! D145 D(15,16,18,22) -153.9765 -DE/DX = 0.0 ! ! D146 D(19,16,18,9) -72.6357 -DE/DX = 0.0 ! ! D147 D(19,16,18,10) -41.6623 -DE/DX = 0.0 ! ! D148 D(19,16,18,20) 179.0908 -DE/DX = 0.0 ! ! D149 D(19,16,18,22) 25.4406 -DE/DX = 0.0 ! ! D150 D(15,17,20,12) -107.9472 -DE/DX = 0.0 ! ! D151 D(15,17,20,14) -138.9198 -DE/DX = 0.0 ! ! D152 D(15,17,20,18) 0.3221 -DE/DX = 0.0 ! ! D153 D(15,17,20,23) 153.9685 -DE/DX = 0.0 ! ! D154 D(21,17,20,12) 72.6329 -DE/DX = 0.0 ! ! D155 D(21,17,20,14) 41.6603 -DE/DX = 0.0 ! ! D156 D(21,17,20,18) -179.0978 -DE/DX = 0.0 ! ! D157 D(21,17,20,23) -25.4514 -DE/DX = 0.0 ! ! D158 D(1,18,20,2) 0.0009 -DE/DX = 0.0 ! ! D159 D(1,18,20,3) -25.5453 -DE/DX = 0.0 ! ! D160 D(1,18,20,6) -0.4753 -DE/DX = 0.0 ! ! D161 D(1,18,20,12) 29.1441 -DE/DX = 0.0 ! ! D162 D(1,18,20,14) 51.609 -DE/DX = 0.0 ! ! D163 D(1,18,20,17) -106.7227 -DE/DX = 0.0 ! ! D164 D(1,18,20,23) 101.547 -DE/DX = 0.0 ! ! D165 D(4,18,20,2) 25.5463 -DE/DX = 0.0 ! ! D166 D(4,18,20,3) 0.0001 -DE/DX = 0.0 ! ! D167 D(4,18,20,6) 25.0701 -DE/DX = 0.0 ! ! D168 D(4,18,20,12) 54.6895 -DE/DX = 0.0 ! ! D169 D(4,18,20,14) 77.1544 -DE/DX = 0.0 ! ! D170 D(4,18,20,17) -81.1773 -DE/DX = 0.0 ! ! D171 D(4,18,20,23) 127.0924 -DE/DX = 0.0 ! ! D172 D(5,18,20,2) 0.4779 -DE/DX = 0.0 ! ! D173 D(5,18,20,3) -25.0683 -DE/DX = 0.0 ! ! D174 D(5,18,20,6) 0.0017 -DE/DX = 0.0 ! ! D175 D(5,18,20,12) 29.6211 -DE/DX = 0.0 ! ! D176 D(5,18,20,14) 52.086 -DE/DX = 0.0 ! ! D177 D(5,18,20,17) -106.2457 -DE/DX = 0.0 ! ! D178 D(5,18,20,23) 102.024 -DE/DX = 0.0 ! ! D179 D(9,18,20,2) -29.1427 -DE/DX = 0.0 ! ! D180 D(9,18,20,3) -54.6889 -DE/DX = 0.0 ! ! D181 D(9,18,20,6) -29.6189 -DE/DX = 0.0 ! ! D182 D(9,18,20,12) 0.0005 -DE/DX = 0.0 ! ! D183 D(9,18,20,14) 22.4654 -DE/DX = 0.0 ! ! D184 D(9,18,20,17) -135.8663 -DE/DX = 0.0 ! ! D185 D(9,18,20,23) 72.4034 -DE/DX = 0.0 ! ! D186 D(10,18,20,2) -51.6071 -DE/DX = 0.0 ! ! D187 D(10,18,20,3) -77.1533 -DE/DX = 0.0 ! ! D188 D(10,18,20,6) -52.0833 -DE/DX = 0.0 ! ! D189 D(10,18,20,12) -22.4639 -DE/DX = 0.0 ! ! D190 D(10,18,20,14) 0.001 -DE/DX = 0.0 ! ! D191 D(10,18,20,17) -158.3307 -DE/DX = 0.0 ! ! D192 D(10,18,20,23) 49.939 -DE/DX = 0.0 ! ! D193 D(16,18,20,2) 106.726 -DE/DX = 0.0 ! ! D194 D(16,18,20,3) 81.1798 -DE/DX = 0.0 ! ! D195 D(16,18,20,6) 106.2499 -DE/DX = 0.0 ! ! D196 D(16,18,20,12) 135.8692 -DE/DX = 0.0 ! ! D197 D(16,18,20,14) 158.3342 -DE/DX = 0.0 ! ! D198 D(16,18,20,17) 0.0025 -DE/DX = 0.0 ! ! D199 D(16,18,20,23) -151.7278 -DE/DX = 0.0 ! ! D200 D(22,18,20,2) -101.5402 -DE/DX = 0.0 ! ! D201 D(22,18,20,3) -127.0863 -DE/DX = 0.0 ! ! D202 D(22,18,20,6) -102.0163 -DE/DX = 0.0 ! ! D203 D(22,18,20,12) -72.397 -DE/DX = 0.0 ! ! D204 D(22,18,20,14) -49.932 -DE/DX = 0.0 ! ! D205 D(22,18,20,17) 151.7363 -DE/DX = 0.0 ! ! 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 17:23:33 2011.