Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 D iels-Alder\High Energy Diels-Alder\High Energy TS check orb.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=2,75=-5,140=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5718 -0.3749 1.73003 C -0.20501 0.82238 1.13119 C 0.67952 -1.55409 0.05352 C -0.12157 -1.59813 1.18689 H -1.30575 -0.3864 2.53846 H -0.51514 -2.53834 1.5601 H 0.88427 -2.4538 -0.52963 H -0.62254 1.76319 1.49505 S -1.39792 0.37186 -0.78913 O -2.75911 0.4864 -0.36719 O -0.65263 -0.83916 -1.16782 C 1.55978 -0.37666 -0.17981 C 1.05196 0.91383 0.35946 C 2.7304 -0.51455 -0.8169 H 3.41731 0.30282 -0.98723 H 3.0867 -1.45564 -1.21136 C 1.677 2.0864 0.17578 H 2.59821 2.19348 -0.37631 H 1.31589 3.02143 0.576 Add virtual bond connecting atoms O11 and C3 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.9436 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4297 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8029 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4046 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3369 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2276 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4891 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2065 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 97.4204 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6165 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5118 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2145 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 90.9088 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0602 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1656 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1502 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 128.6157 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 119.2193 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.3025 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.6507 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.0387 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2063 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.462 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.331 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.4458 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0371 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.675 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.4098 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.5901 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -26.894 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 2.3849 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 160.9008 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2361 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.2864 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.0526 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0022 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 23.6763 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -156.0332 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -177.101 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 3.1896 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.0555 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.9024 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -65.9776 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 104.9804 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 29.3261 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -159.716 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 51.4645 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 173.9778 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -68.5682 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -30.614 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 148.3876 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 165.1247 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -15.8736 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 68.4532 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -112.5452 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -106.3475 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 4.1571 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -176.1395 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -174.8064 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 4.897 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.266 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.559 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.6448 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.5302 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.6587 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) 0.4197 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) -0.0267 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) -179.2657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. 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 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.401452 2.755248 0.000000 4 C 1.412090 2.422592 1.388604 0.000000 5 H 1.091959 2.157120 3.388173 2.167327 0.000000 6 H 2.170843 3.402144 2.160029 1.085433 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068318 3.414124 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943557 2.530362 3.790518 12 C 2.862008 2.504177 1.488503 2.487327 3.949722 13 C 2.485126 1.477802 2.514545 2.893399 3.463725 14 C 4.172634 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467961 4.567720 5.934030 16 H 4.817089 4.638132 2.721052 4.008106 5.873500 17 C 3.678422 2.460189 3.776655 4.222915 4.538037 18 H 4.591531 3.465616 4.232072 4.921091 5.512940 19 H 4.053417 2.730785 4.649016 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230703 4.684585 3.108537 1.429680 0.000000 11 O 3.216777 2.318707 3.723431 1.471536 2.614454 12 C 3.464880 2.212052 3.485200 3.111199 4.408265 13 C 3.976779 3.487046 2.194293 2.759512 3.903197 14 C 4.503264 2.692843 4.666415 4.222505 5.598113 15 H 5.479522 3.771550 4.961324 4.819797 6.210174 16 H 4.671877 2.512320 5.607491 4.861054 6.217524 17 C 5.301891 4.662556 2.670738 3.650463 4.746990 18 H 5.986044 4.955632 3.749714 4.411100 5.622727 19 H 5.935667 5.602393 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882907 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789582 1.081175 0.000000 16 H 3.790054 2.135363 3.496001 1.080831 1.803252 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137699 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135619 1.079285 1.799090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622544 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486397 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302819 -0.987226 16 1 0 3.086698 -1.455641 -1.211359 17 6 0 1.677002 2.086402 0.175779 18 1 0 2.598207 2.193482 -0.376308 19 1 0 1.315891 3.021429 0.576002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587139 0.9422141 0.8590489 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080536012864 -0.708456890212 3.269283009047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.387413311515 1.554076456549 2.137639411630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.284103354428 -2.936808197239 0.101136360277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.229737335036 -3.020032069540 2.242902826410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.467511841668 -0.730181487304 4.796984858025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.973470788668 -4.796765971562 2.948156178107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.671028934041 -4.637002272684 -1.000857434116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.176436724515 3.331940077224 2.825225713711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S9 Shell 9 SPD 6 bf 21 - 29 -2.641690104641 0.702703314596 -1.491233806695 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O10 Shell 10 SP 6 bf 30 - 33 -5.213960797957 0.919157648517 -0.693878982733 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 34 - 37 -1.233288052143 -1.585775509129 -2.206857975410 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 2.947558859302 -0.711789479961 -0.339782099953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 1.987913817953 1.726882985914 0.679282952824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 5.159712012094 -0.972357660041 -1.543722839762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 6.457774001220 0.572244295629 -1.865586663893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.833014266014 -2.750763657602 -2.289136651235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 3.169075310938 3.942728866322 0.332174277283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 4.909900428617 4.145081124031 -0.711118954243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.486674028213 5.709673672883 1.088486139365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623218106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063338024E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09705 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28007 Alpha virt. eigenvalues -- 0.28576 0.29136 0.32243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 1 1 C 1S 0.13040 -0.26547 -0.16743 0.38719 -0.13392 2 1PX 0.01132 -0.06619 -0.03451 0.02425 -0.00242 3 1PY 0.01376 0.00097 -0.01110 -0.04451 -0.13033 4 1PZ -0.05632 0.08341 0.03587 -0.05445 0.00747 5 2 C 1S 0.14397 -0.26345 -0.17425 0.14123 -0.34799 6 1PX -0.01457 -0.06248 -0.03116 -0.09305 -0.05655 7 1PY -0.04761 0.08563 0.03548 -0.13499 -0.03352 8 1PZ -0.03494 0.02210 -0.00341 0.08535 0.01383 9 3 C 1S 0.08921 -0.31021 -0.14151 0.10926 0.37113 10 1PX -0.02672 0.01367 -0.03194 -0.12447 0.05109 11 1PY 0.03928 -0.09049 -0.02805 -0.04163 0.01022 12 1PZ 0.01718 -0.04563 -0.04839 0.11701 -0.00384 13 4 C 1S 0.10116 -0.27310 -0.14395 0.35311 0.16299 14 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07557 15 1PY 0.04795 -0.09253 -0.04753 0.08852 -0.04917 16 1PZ -0.02356 0.05764 0.00839 0.00737 -0.09752 17 5 H 1S 0.03841 -0.07348 -0.05424 0.14777 -0.05676 18 6 H 1S 0.02614 -0.07594 -0.04267 0.13013 0.06589 19 7 H 1S 0.02156 -0.09746 -0.04472 0.02224 0.17207 20 8 H 1S 0.04677 -0.07391 -0.06399 0.03675 -0.16194 21 9 S 1S 0.60943 0.10606 0.10007 -0.04457 -0.02022 22 1PX -0.12729 -0.26903 0.26934 0.00180 -0.05262 23 1PY -0.16390 0.07775 -0.24174 0.01691 -0.02014 24 1PZ 0.06225 0.02615 -0.14667 0.04500 -0.02507 25 1D 0 -0.04560 -0.01299 -0.01208 0.00825 -0.00664 26 1D+1 -0.04292 -0.02579 0.00207 0.00744 -0.00661 27 1D-1 0.02212 -0.00052 0.02329 -0.00652 -0.00422 28 1D+2 0.03778 0.04198 -0.05629 -0.00151 0.00713 29 1D-2 -0.05143 0.00477 -0.04211 0.00734 -0.00320 30 10 O 1S 0.46283 0.40678 -0.38582 -0.02774 0.07631 31 1PX 0.25086 0.14050 -0.09900 -0.01002 0.00910 32 1PY -0.04855 -0.00711 -0.02094 0.00251 -0.00684 33 1PZ -0.07107 -0.05438 0.01866 0.01521 -0.01368 34 11 O 1S 0.38050 -0.21645 0.61732 -0.07588 0.03545 35 1PX -0.12125 -0.03939 -0.10592 0.01915 0.03754 36 1PY 0.16584 -0.03566 0.17027 -0.03687 -0.03342 37 1PZ 0.08643 -0.05816 0.03291 0.02405 0.02385 38 12 C 1S 0.07715 -0.33127 -0.20277 -0.31860 0.28872 39 1PX -0.03657 0.05966 -0.00524 -0.13760 0.07022 40 1PY 0.00484 -0.00401 -0.01206 -0.08989 -0.19279 41 1PZ 0.01454 -0.03320 -0.02214 0.06781 -0.07191 42 13 C 1S 0.09586 -0.31222 -0.20576 -0.29239 -0.33524 43 1PX -0.03571 0.02284 -0.00694 -0.14018 0.05890 44 1PY -0.02631 0.06634 0.01796 -0.06298 -0.17934 45 1PZ 0.00354 -0.00081 -0.00965 0.08627 -0.06563 46 14 C 1S 0.01831 -0.14989 -0.12294 -0.34726 0.30600 47 1PX -0.01550 0.07823 0.04867 0.08863 -0.09069 48 1PY 0.00215 -0.00974 -0.00986 -0.04356 -0.04504 49 1PZ 0.00751 -0.04286 -0.03233 -0.05187 0.03916 50 15 H 1S 0.00557 -0.05136 -0.04644 -0.15123 0.08963 51 16 H 1S 0.00530 -0.04993 -0.04146 -0.11964 0.14039 52 17 C 1S 0.02723 -0.13592 -0.11840 -0.31345 -0.33681 53 1PX -0.01406 0.03618 0.02343 0.02108 0.08537 54 1PY -0.01844 0.07561 0.05403 0.10381 0.07289 55 1PZ 0.00299 -0.00849 -0.00912 0.00723 -0.03917 56 18 H 1S 0.00720 -0.04805 -0.04424 -0.14002 -0.10429 57 19 H 1S 0.00968 -0.04320 -0.04045 -0.10472 -0.14797 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29102 0.27479 -0.05387 -0.15730 0.20195 2 1PX -0.03888 -0.05562 -0.02950 0.02265 -0.10864 3 1PY 0.18126 -0.22785 0.22442 -0.04578 0.08971 4 1PZ 0.02146 0.06799 -0.00061 -0.07954 0.08437 5 2 C 1S 0.27437 -0.24974 0.27638 0.03133 -0.13711 6 1PX -0.11087 -0.08292 -0.11748 -0.00708 -0.19288 7 1PY -0.09729 -0.06285 0.14267 0.07561 -0.14511 8 1PZ 0.10498 0.08885 0.10142 -0.12672 0.12202 9 3 C 1S -0.33723 -0.19076 0.25699 0.01073 0.12448 10 1PX 0.09976 -0.10035 0.00878 -0.02730 0.19028 11 1PY 0.07606 -0.08586 -0.18250 -0.07815 0.11414 12 1PZ -0.08858 0.09592 -0.09865 0.12714 -0.14086 13 4 C 1S -0.25400 0.31619 -0.10326 0.12716 -0.23289 14 1PX -0.10198 -0.13677 0.08775 0.03486 0.00721 15 1PY 0.12119 0.02047 -0.09790 -0.09389 0.15080 16 1PZ 0.15132 0.15801 -0.14982 -0.04465 0.01530 17 5 H 1S 0.15103 0.17471 -0.01376 -0.11609 0.17402 18 6 H 1S -0.12286 0.19091 -0.04575 0.08855 -0.18387 19 7 H 1S -0.14891 -0.08228 0.24118 -0.00347 0.06484 20 8 H 1S 0.11842 -0.10622 0.24487 0.03036 -0.06846 21 9 S 1S 0.03621 -0.02965 -0.05067 0.48305 0.18338 22 1PX 0.03571 -0.03718 -0.00159 0.07598 0.00604 23 1PY 0.00525 -0.05086 0.02052 0.04409 0.00632 24 1PZ 0.02391 -0.05016 0.04848 0.00853 -0.00187 25 1D 0 0.00805 -0.00297 0.00463 0.00743 0.00293 26 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 27 1D-1 0.00464 0.00404 -0.00196 0.00153 -0.00405 28 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 29 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00177 30 10 O 1S -0.07646 0.00482 0.03313 -0.46373 -0.18792 31 1PX 0.00414 -0.01111 -0.01157 0.22391 0.10924 32 1PY 0.00240 -0.01338 0.00992 -0.00810 -0.01133 33 1PZ 0.01257 -0.01124 0.02396 -0.05703 -0.02902 34 11 O 1S -0.03826 0.04952 0.10126 -0.46678 -0.17056 35 1PX -0.03852 -0.07468 0.06055 -0.15647 -0.00891 36 1PY 0.04801 0.00618 -0.09055 0.24148 0.09268 37 1PZ -0.03255 -0.03576 0.01855 0.06514 0.03335 38 12 C 1S 0.11429 -0.15252 -0.23518 -0.09454 0.19072 39 1PX 0.19107 0.21733 0.07335 0.05182 -0.08652 40 1PY 0.01447 0.05175 -0.27501 -0.00494 -0.16361 41 1PZ -0.09960 -0.09093 -0.11055 -0.01144 -0.00693 42 13 C 1S -0.13669 -0.13257 -0.22258 -0.01167 -0.20529 43 1PX -0.08552 0.19031 -0.12496 -0.08294 0.15206 44 1PY -0.14351 0.18818 0.25557 0.04229 -0.01523 45 1PZ 0.03764 -0.06500 0.12043 0.01199 -0.10739 46 14 C 1S 0.36805 0.26024 0.17625 0.10780 -0.22134 47 1PX -0.01915 0.08249 0.11015 0.07726 -0.20028 48 1PY 0.00187 0.03996 -0.12435 -0.01269 -0.03569 49 1PZ 0.01032 -0.03105 -0.08883 -0.03649 0.08858 50 15 H 1S 0.15702 0.17642 0.08387 0.07625 -0.19597 51 16 H 1S 0.16221 0.12231 0.18646 0.08059 -0.14875 52 17 C 1S -0.31822 0.32235 0.18888 -0.03270 0.23914 53 1PX 0.02457 0.07425 -0.01260 -0.03134 0.14373 54 1PY 0.02425 0.04527 0.17895 0.01064 0.16589 55 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06507 56 18 H 1S -0.12577 0.20265 0.08858 -0.02808 0.20767 57 19 H 1S -0.14100 0.15069 0.19035 -0.00345 0.15957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 1 1 C 1S -0.03604 0.01091 -0.17097 -0.06864 0.00835 2 1PX 0.21675 -0.13293 0.10663 -0.15196 0.15653 3 1PY 0.05246 0.25667 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0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84181 52 17 C 1S 0.00000 1.12079 53 1PX 0.00000 0.00000 1.11309 54 1PY 0.00000 0.00000 0.00000 1.06569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83811 57 19 H 1S 0.00000 0.83867 Gross orbital populations: 1 1 1 C 1S 1.11122 2 1PX 0.96945 3 1PY 0.95410 4 1PZ 0.96207 5 2 C 1S 1.12157 6 1PX 1.06008 7 1PY 1.07341 8 1PZ 1.09466 9 3 C 1S 1.12801 10 1PX 0.85583 11 1PY 0.99632 12 1PZ 0.89692 13 4 C 1S 1.10466 14 1PX 1.12411 15 1PY 1.06628 16 1PZ 1.05874 17 5 H 1S 0.85344 18 6 H 1S 0.82742 19 7 H 1S 0.85487 20 8 H 1S 0.82859 21 9 S 1S 1.87621 22 1PX 0.78380 23 1PY 0.86202 24 1PZ 0.82476 25 1D 0 0.05998 26 1D+1 0.09225 27 1D-1 0.03757 28 1D+2 0.10776 29 1D-2 0.16580 30 10 O 1S 1.87575 31 1PX 1.44269 32 1PY 1.66676 33 1PZ 1.64346 34 11 O 1S 1.88901 35 1PX 1.56527 36 1PY 1.57729 37 1PZ 1.59258 38 12 C 1S 1.10002 39 1PX 0.96571 40 1PY 0.96931 41 1PZ 0.97308 42 13 C 1S 1.08530 43 1PX 0.93230 44 1PY 0.94337 45 1PZ 0.93960 46 14 C 1S 1.12360 47 1PX 1.03870 48 1PY 1.14753 49 1PZ 1.01775 50 15 H 1S 0.83967 51 16 H 1S 0.84181 52 17 C 1S 1.12079 53 1PX 1.11309 54 1PY 1.06569 55 1PZ 1.10121 56 18 H 1S 0.83811 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996832 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853443 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827424 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.854871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828593 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810147 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628667 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624149 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008110 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 3.900558 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838108 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122922 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268050 4 C -0.181220 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 APT charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122922 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268050 4 C -0.181220 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0809 Tot= 2.4974 N-N= 3.477623218106D+02 E-N=-6.237524614732D+02 KE=-3.449004275602D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.927988 2 O -1.109361 -1.039672 3 O -1.070072 -0.910553 4 O -1.018424 -1.022796 5 O -0.994986 -1.003380 6 O -0.902385 -0.909146 7 O -0.850856 -0.862415 8 O -0.774923 -0.775775 9 O -0.749842 -0.639451 10 O -0.719564 -0.713616 11 O -0.636350 -0.628311 12 O -0.612123 -0.580062 13 O -0.603499 -0.608316 14 O -0.586167 -0.493938 15 O -0.547646 -0.401900 16 O -0.543862 -0.468364 17 O -0.528219 -0.520679 18 O -0.521171 -0.435051 19 O -0.514934 -0.520562 20 O -0.494113 -0.478161 21 O -0.473595 -0.384945 22 O -0.457195 -0.441300 23 O -0.444300 -0.383736 24 O -0.437592 -0.394236 25 O -0.426621 -0.333444 26 O -0.405886 -0.387248 27 O -0.375543 -0.363653 28 O -0.350543 -0.278893 29 O -0.314134 -0.337431 30 V -0.032860 -0.297187 31 V -0.015033 -0.161490 32 V 0.014970 -0.156436 33 V 0.024362 -0.268622 34 V 0.047548 -0.207664 35 V 0.079100 -0.202392 36 V 0.097052 -0.080082 37 V 0.130785 -0.220401 38 V 0.134649 -0.223543 39 V 0.148251 -0.239191 40 V 0.163243 -0.183410 41 V 0.169331 -0.213334 42 V 0.184617 -0.243103 43 V 0.193208 -0.210244 44 V 0.202725 -0.185517 45 V 0.207497 -0.241318 46 V 0.209041 -0.240917 47 V 0.211133 -0.227797 48 V 0.215971 -0.239483 49 V 0.219399 -0.240666 50 V 0.221918 -0.234860 51 V 0.226235 -0.247095 52 V 0.233682 -0.249050 53 V 0.269936 -0.070481 54 V 0.280072 -0.125983 55 V 0.285758 -0.105903 56 V 0.291364 -0.109248 57 V 0.322434 -0.042681 Total kinetic energy from orbitals=-3.449004275602D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.244 -15.579 98.103 -20.907 3.372 65.982 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 0.000008508 -0.000043104 -0.000027322 2 6 -0.000024973 0.000009836 -0.000001658 3 6 -0.000062542 -0.000004220 0.000047692 4 6 0.000036064 0.000025639 -0.000021070 5 1 0.000000141 0.000000142 0.000000393 6 1 -0.000005347 0.000002476 -0.000006119 7 1 0.000001640 0.000004456 -0.000005026 8 1 0.000002262 0.000002260 -0.000000027 9 16 0.000013858 -0.000012174 0.000003157 10 8 -0.000002196 0.000003601 0.000006627 11 8 0.000001453 0.000007215 0.000009630 12 6 0.000023668 0.000003390 0.000017099 13 6 0.000012374 0.000002272 -0.000013535 14 6 -0.000001197 0.000001220 -0.000007167 15 1 0.000000196 0.000000178 -0.000000337 16 1 0.000000302 -0.000000439 0.000000468 17 6 -0.000004362 -0.000002934 -0.000002742 18 1 0.000000485 0.000000069 -0.000000418 19 1 -0.000000333 0.000000118 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062542 RMS 0.000015667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060684 RMS 0.000011823 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06431 0.00216 0.01086 0.01141 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07774 0.07988 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14728 0.14866 0.16119 Eigenvalues --- 0.18471 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27647 0.27936 0.28115 Eigenvalues --- 0.28707 0.36842 0.37733 0.39066 0.45011 Eigenvalues --- 0.49933 0.53978 0.61809 0.75672 0.76879 Eigenvalues --- 0.83729 Eigenvectors required to have negative eigenvalues: R8 R12 D2 D9 D4 1 0.77727 -0.21998 0.18899 -0.18256 0.16063 R2 R1 D17 R6 D22 1 0.15887 -0.15201 -0.14968 -0.14629 0.14241 RFO step: Lambda0=6.555433453D-09 Lambda=-4.38187107D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039707 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00000 0.00000 2.62300 R2 2.66846 -0.00004 0.00000 -0.00003 -0.00003 2.66843 R3 2.06350 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79264 0.00001 0.00000 0.00006 0.00006 2.79270 R6 2.62408 -0.00006 0.00000 -0.00015 -0.00015 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67279 -0.00002 0.00000 0.00026 0.00026 3.67305 R9 2.81286 0.00001 0.00000 0.00005 0.00005 2.81291 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R12 2.78080 -0.00001 0.00000 -0.00007 -0.00007 2.78073 R13 2.81186 -0.00001 0.00000 -0.00001 -0.00001 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09096 0.00001 0.00000 0.00005 0.00005 2.09101 A2 2.10146 0.00000 0.00000 -0.00004 -0.00004 2.10142 A3 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A4 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A5 2.09837 -0.00001 0.00000 0.00001 0.00001 2.09838 A6 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.11545 0.00000 0.00000 0.00011 0.00011 2.11557 A8 1.70031 -0.00002 0.00000 -0.00006 -0.00006 1.70025 A9 2.08770 0.00001 0.00000 0.00000 0.00000 2.08770 A10 1.66699 0.00002 0.00000 -0.00009 -0.00009 1.66690 A11 2.04578 -0.00001 0.00000 -0.00009 -0.00009 2.04569 A12 1.58666 0.00000 0.00000 0.00006 0.00006 1.58672 A13 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 A14 2.09729 0.00000 0.00000 -0.00004 -0.00004 2.09725 A15 2.11447 0.00000 0.00000 0.00002 0.00002 2.11449 A16 2.24477 0.00001 0.00000 0.00010 0.00010 2.24486 A17 2.08077 -0.00005 0.00000 0.00000 0.00000 2.08077 A18 2.01241 -0.00001 0.00000 -0.00003 -0.00003 2.01237 A19 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A20 2.16488 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.01073 -0.00001 0.00000 -0.00001 -0.00001 2.01072 A22 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A23 2.15253 0.00001 0.00000 0.00001 0.00001 2.15254 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04717 0.00000 0.00000 0.00009 0.00009 3.04726 D2 -0.46939 0.00000 0.00000 0.00015 0.00015 -0.46924 D3 0.04163 0.00000 0.00000 0.00008 0.00008 0.04170 D4 2.80825 0.00000 0.00000 0.00014 0.00014 2.80839 D5 -0.00412 0.00000 0.00000 0.00006 0.00006 -0.00406 D6 -2.98951 0.00001 0.00000 0.00032 0.00032 -2.98920 D7 3.00288 0.00000 0.00000 0.00007 0.00007 3.00296 D8 0.01749 0.00001 0.00000 0.00033 0.00033 0.01782 D9 0.41323 0.00000 0.00000 -0.00048 -0.00048 0.41275 D10 -2.72329 -0.00001 0.00000 -0.00059 -0.00059 -2.72389 D11 -3.09099 0.00000 0.00000 -0.00041 -0.00041 -3.09140 D12 0.05567 -0.00001 0.00000 -0.00052 -0.00052 0.05515 D13 -2.91567 0.00001 0.00000 0.00014 0.00014 -2.91553 D14 0.06811 0.00000 0.00000 -0.00013 -0.00013 0.06798 D15 -1.15153 0.00002 0.00000 0.00002 0.00002 -1.15151 D16 1.83225 0.00001 0.00000 -0.00024 -0.00024 1.83201 D17 0.51184 0.00001 0.00000 0.00006 0.00006 0.51189 D18 -2.78757 0.00000 0.00000 -0.00020 -0.00020 -2.78777 D19 0.89823 0.00001 0.00000 -0.00009 -0.00009 0.89814 D20 3.03649 0.00001 0.00000 0.00000 0.00000 3.03648 D21 -1.19674 0.00000 0.00000 -0.00009 -0.00009 -1.19683 D22 -0.53432 0.00000 0.00000 -0.00038 -0.00038 -0.53469 D23 2.58985 0.00000 0.00000 -0.00019 -0.00019 2.58966 D24 2.88197 -0.00001 0.00000 -0.00048 -0.00048 2.88149 D25 -0.27705 0.00000 0.00000 -0.00029 -0.00029 -0.27734 D26 1.19473 -0.00002 0.00000 -0.00041 -0.00041 1.19432 D27 -1.96428 -0.00002 0.00000 -0.00022 -0.00022 -1.96450 D28 -1.85611 0.00001 0.00000 0.00024 0.00024 -1.85587 D29 0.07256 0.00000 0.00000 0.00053 0.00053 0.07309 D30 -3.07421 0.00000 0.00000 0.00065 0.00065 -3.07357 D31 -3.05095 -0.00001 0.00000 0.00034 0.00034 -3.05061 D32 0.08547 -0.00001 0.00000 0.00045 0.00045 0.08592 D33 -3.11133 0.00000 0.00000 -0.00006 -0.00006 -3.11138 D34 0.02721 0.00000 0.00000 -0.00012 -0.00012 0.02709 D35 0.01125 0.00000 0.00000 0.00015 0.00015 0.01140 D36 -3.13339 0.00000 0.00000 0.00009 0.00009 -3.13331 D37 3.13564 0.00000 0.00000 0.00007 0.00007 3.13571 D38 0.00733 0.00000 0.00000 0.00008 0.00008 0.00740 D39 -0.00047 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D40 -3.12878 0.00000 0.00000 -0.00004 -0.00004 -3.12882 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.863164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3886 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9436 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4297 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,17) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8029 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4046 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3369 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2276 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4891 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2065 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.4204 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6165 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5118 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2145 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.9088 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0602 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1656 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1502 -DE/DX = 0.0 ! ! A16 A(10,9,11) 128.6157 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.2193 -DE/DX = -0.0001 ! ! A18 A(3,12,13) 115.3025 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.6507 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0387 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2063 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.462 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.331 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.5169 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.4458 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0371 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.675 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.4098 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5901 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -26.894 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 2.3849 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 160.9008 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2361 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2864 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.0526 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0022 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 23.6763 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -156.0332 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -177.101 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 3.1896 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.0555 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.9024 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -65.9776 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 104.9804 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 29.3261 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -159.716 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 51.4645 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) 173.9778 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -68.5682 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -30.614 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 148.3876 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 165.1247 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -15.8736 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 68.4532 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -112.5452 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -106.3475 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 4.1571 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) -176.1395 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -174.8064 -DE/DX = 0.0 ! ! D32 D(14,12,13,17) 4.897 -DE/DX = 0.0 ! ! D33 D(3,12,14,15) -178.266 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.559 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.6448 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5302 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.6587 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) 0.4197 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) -0.0267 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) -179.2657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.401452 2.755248 0.000000 4 C 1.412090 2.422592 1.388604 0.000000 5 H 1.091959 2.157120 3.388173 2.167327 0.000000 6 H 2.170843 3.402144 2.160029 1.085433 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068318 3.414124 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943557 2.530362 3.790518 12 C 2.862008 2.504177 1.488503 2.487327 3.949722 13 C 2.485126 1.477802 2.514545 2.893399 3.463725 14 C 4.172634 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467961 4.567720 5.934030 16 H 4.817089 4.638132 2.721052 4.008106 5.873500 17 C 3.678422 2.460189 3.776655 4.222915 4.538037 18 H 4.591531 3.465616 4.232072 4.921091 5.512940 19 H 4.053417 2.730785 4.649016 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230703 4.684585 3.108537 1.429680 0.000000 11 O 3.216777 2.318707 3.723431 1.471536 2.614454 12 C 3.464880 2.212052 3.485200 3.111199 4.408265 13 C 3.976779 3.487046 2.194293 2.759512 3.903197 14 C 4.503264 2.692843 4.666415 4.222505 5.598113 15 H 5.479522 3.771550 4.961324 4.819797 6.210174 16 H 4.671877 2.512320 5.607491 4.861054 6.217524 17 C 5.301891 4.662556 2.670738 3.650463 4.746990 18 H 5.986044 4.955632 3.749714 4.411100 5.622727 19 H 5.935667 5.602393 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882907 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789582 1.081175 0.000000 16 H 3.790054 2.135363 3.496001 1.080831 1.803252 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137699 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135619 1.079285 1.799090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622544 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486397 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302819 -0.987226 16 1 0 3.086698 -1.455641 -1.211359 17 6 0 1.677002 2.086402 0.175779 18 1 0 2.598207 2.193482 -0.376308 19 1 0 1.315891 3.021429 0.576002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587139 0.9422141 0.8590489 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FTS|RPM6|ZDO|C8H8O2S1|BHTTH|24-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprin t integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.5717 95,-0.374899,1.73003|C,-0.20501,0.822382,1.13119|C,0.679518,-1.554092, 0.053519|C,-0.121572,-1.598132,1.186893|H,-1.305751,-0.386395,2.538455 |H,-0.515139,-2.538339,1.560097|H,0.88427,-2.453796,-0.529631|H,-0.622 543,1.763187,1.495045|S,-1.397922,0.371855,-0.789127|O,-2.759109,0.486 398,-0.367185|O,-0.652628,-0.839156,-1.167819|C,1.559781,-0.376663,-0. 179805|C,1.051959,0.913827,0.359461|C,2.730402,-0.51455,-0.816903|H,3. 417307,0.302818,-0.987226|H,3.086698,-1.455642,-1.211359|C,1.677003,2. 086402,0.175779|H,2.598208,2.193482,-0.376308|H,1.315892,3.021429,0.57 6002||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=9.386e-009| RMSF=1.567e-005|Dipole=0.9729762,0.1330984,0.031828|Polar=0.,0.,0.,0., 0.,0.|PG=C01 [X(C8H8O2S1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 19:03:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 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=3,18=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; Structure from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS check orb.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.571795,-0.374899,1.73003 C,0,-0.20501,0.822382,1.13119 C,0,0.679518,-1.554092,0.053519 C,0,-0.121572,-1.598132,1.186893 H,0,-1.305751,-0.386395,2.538455 H,0,-0.515139,-2.538339,1.560097 H,0,0.88427,-2.453796,-0.529631 H,0,-0.622543,1.763187,1.495045 S,0,-1.397922,0.371855,-0.789127 O,0,-2.759109,0.486398,-0.367185 O,0,-0.652628,-0.839156,-1.167819 C,0,1.559781,-0.376663,-0.179805 C,0,1.051959,0.913827,0.359461 C,0,2.730402,-0.51455,-0.816903 H,0,3.417307,0.302818,-0.987226 H,0,3.086698,-1.455642,-1.211359 C,0,1.677003,2.086402,0.175779 H,0,2.598208,2.193482,-0.376308 H,0,1.315892,3.021429,0.576002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.9436 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4297 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8029 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4046 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3369 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2276 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4891 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2065 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 97.4204 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6165 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5118 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2145 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 90.9088 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0602 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1656 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1502 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 128.6157 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 119.2193 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.3025 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.6507 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.0387 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2063 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.462 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.331 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.4458 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0371 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.675 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.4098 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.5901 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -26.894 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 2.3849 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 160.9008 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2361 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.2864 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.0526 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0022 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 23.6763 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -156.0332 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -177.101 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 3.1896 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.0555 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.9024 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -65.9776 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 104.9804 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 29.3261 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -159.716 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 51.4645 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 173.9778 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -68.5682 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -30.614 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 148.3876 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 165.1247 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -15.8736 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 68.4532 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -112.5452 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -106.3475 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 4.1571 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -176.1395 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -174.8064 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 4.897 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.266 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.559 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.6448 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.5302 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.6587 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) 0.4197 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) -0.0267 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) -179.2657 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 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622543 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486398 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302818 -0.987226 16 1 0 3.086698 -1.455642 -1.211359 17 6 0 1.677003 2.086402 0.175779 18 1 0 2.598208 2.193482 -0.376308 19 1 0 1.315892 3.021429 0.576002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388028 0.000000 3 C 2.401452 2.755248 0.000000 4 C 1.412090 2.422592 1.388604 0.000000 5 H 1.091959 2.157120 3.388173 2.167327 0.000000 6 H 2.170843 3.402144 2.160029 1.085433 2.492612 7 H 3.398236 3.831214 1.091538 2.165718 4.299243 8 H 2.151559 1.091713 3.844177 3.412388 2.485192 9 S 2.754320 2.305131 2.955517 3.068318 3.414124 10 O 3.150315 2.980174 4.020541 3.703650 3.364039 11 O 2.935915 2.871674 1.943557 2.530362 3.790518 12 C 2.862008 2.504177 1.488503 2.487327 3.949722 13 C 2.485126 1.477802 2.514545 2.893399 3.463725 14 C 4.172634 3.768169 2.458538 3.650083 5.250274 15 H 4.873984 4.228335 3.467961 4.567720 5.934030 16 H 4.817089 4.638132 2.721052 4.008106 5.873500 17 C 3.678422 2.460189 3.776655 4.222915 4.538037 18 H 4.591531 3.465616 4.232072 4.921091 5.512940 19 H 4.053417 2.730785 4.649016 4.876457 4.726256 6 7 8 9 10 6 H 0.000000 7 H 2.516437 0.000000 8 H 4.303358 4.914544 0.000000 9 S 3.842836 3.641434 2.784683 0.000000 10 O 4.230703 4.684585 3.108537 1.429680 0.000000 11 O 3.216777 2.318707 3.723431 1.471536 2.614454 12 C 3.464880 2.212052 3.485200 3.111199 4.408265 13 C 3.976779 3.487046 2.194293 2.759512 3.903197 14 C 4.503264 2.692843 4.666415 4.222505 5.598113 15 H 5.479522 3.771550 4.961324 4.819797 6.210174 16 H 4.671877 2.512320 5.607491 4.861054 6.217524 17 C 5.301891 4.662556 2.670738 3.650463 4.746990 18 H 5.986044 4.955632 3.749714 4.411100 5.622727 19 H 5.935667 5.602393 2.487035 4.030956 4.890973 11 12 13 14 15 11 O 0.000000 12 C 2.466744 0.000000 13 C 2.882907 1.487970 0.000000 14 C 3.416636 1.339873 2.498252 0.000000 15 H 4.230968 2.136358 2.789582 1.081175 0.000000 16 H 3.790054 2.135363 3.496001 1.080831 1.803252 17 C 3.973830 2.491359 1.341399 2.976578 2.749984 18 H 4.515675 2.778955 2.137699 2.746823 2.149129 19 H 4.671199 3.489664 2.135073 4.055141 3.774980 16 17 18 19 16 H 0.000000 17 C 4.056780 0.000000 18 H 3.775187 1.079298 0.000000 19 H 5.135619 1.079285 1.799090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571795 -0.374899 1.730030 2 6 0 -0.205010 0.822382 1.131190 3 6 0 0.679518 -1.554092 0.053519 4 6 0 -0.121572 -1.598132 1.186893 5 1 0 -1.305751 -0.386395 2.538455 6 1 0 -0.515139 -2.538339 1.560097 7 1 0 0.884270 -2.453796 -0.529631 8 1 0 -0.622544 1.763187 1.495045 9 16 0 -1.397922 0.371855 -0.789127 10 8 0 -2.759109 0.486397 -0.367185 11 8 0 -0.652628 -0.839156 -1.167819 12 6 0 1.559781 -0.376663 -0.179805 13 6 0 1.051959 0.913827 0.359461 14 6 0 2.730402 -0.514550 -0.816903 15 1 0 3.417307 0.302819 -0.987226 16 1 0 3.086698 -1.455641 -1.211359 17 6 0 1.677002 2.086402 0.175779 18 1 0 2.598207 2.193482 -0.376308 19 1 0 1.315891 3.021429 0.576002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587139 0.9422141 0.8590489 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080536012864 -0.708456890212 3.269283009047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.387413311515 1.554076456549 2.137639411630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.284103354428 -2.936808197239 0.101136360277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.229737335036 -3.020032069540 2.242902826410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.467511841668 -0.730181487304 4.796984858025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.973470788668 -4.796765971562 2.948156178107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.671028934041 -4.637002272684 -1.000857434116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.176436724515 3.331940077224 2.825225713711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S9 Shell 9 SPD 6 bf 21 - 29 -2.641690104641 0.702703314596 -1.491233806695 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O10 Shell 10 SP 6 bf 30 - 33 -5.213960797957 0.919157648517 -0.693878982733 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 34 - 37 -1.233288052143 -1.585775509129 -2.206857975410 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 2.947558859302 -0.711789479961 -0.339782099953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 1.987913817953 1.726882985914 0.679282952824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 5.159712012094 -0.972357660041 -1.543722839762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 6.457774001220 0.572244295629 -1.865586663893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.833014266014 -2.750763657602 -2.289136651235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 3.169075310938 3.942728866322 0.332174277283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 4.909900428617 4.145081124031 -0.711118954243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.486674028213 5.709673672883 1.088486139365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623218106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder\High Energy TS check orb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063337751E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09705 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28007 Alpha virt. eigenvalues -- 0.28576 0.29136 0.32243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07007 -1.01842 -0.99499 1 1 C 1S 0.13040 -0.26547 -0.16743 0.38719 -0.13392 2 1PX 0.01132 -0.06619 -0.03451 0.02425 -0.00242 3 1PY 0.01376 0.00097 -0.01110 -0.04451 -0.13033 4 1PZ -0.05632 0.08341 0.03587 -0.05445 0.00747 5 2 C 1S 0.14397 -0.26345 -0.17425 0.14123 -0.34799 6 1PX -0.01457 -0.06248 -0.03116 -0.09305 -0.05655 7 1PY -0.04761 0.08563 0.03548 -0.13499 -0.03352 8 1PZ -0.03494 0.02210 -0.00341 0.08535 0.01383 9 3 C 1S 0.08921 -0.31021 -0.14151 0.10926 0.37113 10 1PX -0.02672 0.01367 -0.03194 -0.12447 0.05109 11 1PY 0.03928 -0.09049 -0.02805 -0.04163 0.01022 12 1PZ 0.01718 -0.04563 -0.04839 0.11701 -0.00384 13 4 C 1S 0.10116 -0.27310 -0.14395 0.35311 0.16299 14 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07557 15 1PY 0.04795 -0.09253 -0.04753 0.08852 -0.04917 16 1PZ -0.02356 0.05764 0.00839 0.00737 -0.09752 17 5 H 1S 0.03841 -0.07348 -0.05424 0.14777 -0.05676 18 6 H 1S 0.02614 -0.07594 -0.04267 0.13013 0.06589 19 7 H 1S 0.02156 -0.09746 -0.04472 0.02224 0.17207 20 8 H 1S 0.04677 -0.07391 -0.06399 0.03675 -0.16194 21 9 S 1S 0.60943 0.10606 0.10007 -0.04457 -0.02022 22 1PX -0.12729 -0.26903 0.26934 0.00180 -0.05262 23 1PY -0.16390 0.07775 -0.24174 0.01691 -0.02014 24 1PZ 0.06225 0.02615 -0.14667 0.04500 -0.02507 25 1D 0 -0.04560 -0.01299 -0.01208 0.00825 -0.00664 26 1D+1 -0.04292 -0.02579 0.00207 0.00744 -0.00661 27 1D-1 0.02212 -0.00052 0.02329 -0.00652 -0.00422 28 1D+2 0.03778 0.04198 -0.05629 -0.00151 0.00713 29 1D-2 -0.05143 0.00477 -0.04211 0.00734 -0.00320 30 10 O 1S 0.46283 0.40678 -0.38582 -0.02774 0.07631 31 1PX 0.25086 0.14050 -0.09900 -0.01002 0.00910 32 1PY -0.04855 -0.00711 -0.02094 0.00251 -0.00684 33 1PZ -0.07107 -0.05438 0.01866 0.01521 -0.01368 34 11 O 1S 0.38050 -0.21645 0.61732 -0.07588 0.03545 35 1PX -0.12125 -0.03939 -0.10592 0.01915 0.03754 36 1PY 0.16584 -0.03566 0.17027 -0.03687 -0.03342 37 1PZ 0.08643 -0.05816 0.03291 0.02405 0.02385 38 12 C 1S 0.07715 -0.33127 -0.20277 -0.31860 0.28872 39 1PX -0.03657 0.05966 -0.00524 -0.13760 0.07022 40 1PY 0.00484 -0.00401 -0.01206 -0.08989 -0.19279 41 1PZ 0.01454 -0.03320 -0.02214 0.06781 -0.07191 42 13 C 1S 0.09586 -0.31222 -0.20576 -0.29239 -0.33524 43 1PX -0.03571 0.02284 -0.00694 -0.14018 0.05890 44 1PY -0.02631 0.06634 0.01796 -0.06298 -0.17934 45 1PZ 0.00354 -0.00081 -0.00965 0.08627 -0.06563 46 14 C 1S 0.01831 -0.14989 -0.12294 -0.34726 0.30600 47 1PX -0.01550 0.07823 0.04867 0.08863 -0.09069 48 1PY 0.00215 -0.00974 -0.00986 -0.04356 -0.04504 49 1PZ 0.00751 -0.04286 -0.03233 -0.05187 0.03916 50 15 H 1S 0.00557 -0.05136 -0.04644 -0.15123 0.08963 51 16 H 1S 0.00530 -0.04993 -0.04146 -0.11964 0.14039 52 17 C 1S 0.02723 -0.13592 -0.11840 -0.31345 -0.33681 53 1PX -0.01406 0.03618 0.02343 0.02108 0.08537 54 1PY -0.01844 0.07561 0.05403 0.10381 0.07289 55 1PZ 0.00299 -0.00849 -0.00912 0.00723 -0.03917 56 18 H 1S 0.00720 -0.04805 -0.04424 -0.14002 -0.10429 57 19 H 1S 0.00968 -0.04320 -0.04045 -0.10472 -0.14797 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29102 0.27479 -0.05387 -0.15730 0.20195 2 1PX -0.03888 -0.05562 -0.02950 0.02265 -0.10864 3 1PY 0.18126 -0.22785 0.22442 -0.04578 0.08971 4 1PZ 0.02146 0.06799 -0.00061 -0.07954 0.08437 5 2 C 1S 0.27437 -0.24974 0.27638 0.03133 -0.13711 6 1PX -0.11087 -0.08292 -0.11748 -0.00708 -0.19288 7 1PY -0.09729 -0.06285 0.14267 0.07561 -0.14511 8 1PZ 0.10498 0.08885 0.10142 -0.12672 0.12202 9 3 C 1S -0.33723 -0.19076 0.25699 0.01073 0.12448 10 1PX 0.09976 -0.10035 0.00878 -0.02730 0.19028 11 1PY 0.07606 -0.08586 -0.18250 -0.07815 0.11414 12 1PZ -0.08858 0.09592 -0.09865 0.12714 -0.14086 13 4 C 1S -0.25400 0.31619 -0.10326 0.12716 -0.23289 14 1PX -0.10198 -0.13677 0.08775 0.03486 0.00721 15 1PY 0.12119 0.02047 -0.09790 -0.09389 0.15080 16 1PZ 0.15132 0.15801 -0.14982 -0.04465 0.01530 17 5 H 1S 0.15103 0.17471 -0.01376 -0.11609 0.17402 18 6 H 1S -0.12286 0.19091 -0.04575 0.08855 -0.18387 19 7 H 1S -0.14891 -0.08228 0.24118 -0.00347 0.06484 20 8 H 1S 0.11842 -0.10622 0.24487 0.03036 -0.06846 21 9 S 1S 0.03621 -0.02965 -0.05067 0.48305 0.18338 22 1PX 0.03571 -0.03718 -0.00159 0.07598 0.00604 23 1PY 0.00525 -0.05086 0.02052 0.04409 0.00632 24 1PZ 0.02391 -0.05016 0.04848 0.00853 -0.00187 25 1D 0 0.00805 -0.00297 0.00463 0.00743 0.00293 26 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 27 1D-1 0.00464 0.00404 -0.00196 0.00153 -0.00405 28 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 29 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00177 30 10 O 1S -0.07646 0.00482 0.03313 -0.46373 -0.18792 31 1PX 0.00414 -0.01111 -0.01157 0.22391 0.10924 32 1PY 0.00240 -0.01338 0.00992 -0.00810 -0.01133 33 1PZ 0.01257 -0.01124 0.02396 -0.05703 -0.02902 34 11 O 1S -0.03826 0.04952 0.10126 -0.46678 -0.17056 35 1PX -0.03852 -0.07468 0.06055 -0.15647 -0.00891 36 1PY 0.04801 0.00618 -0.09055 0.24148 0.09268 37 1PZ -0.03255 -0.03576 0.01855 0.06514 0.03335 38 12 C 1S 0.11429 -0.15252 -0.23518 -0.09454 0.19072 39 1PX 0.19107 0.21733 0.07335 0.05182 -0.08652 40 1PY 0.01447 0.05175 -0.27501 -0.00494 -0.16361 41 1PZ -0.09960 -0.09093 -0.11055 -0.01144 -0.00693 42 13 C 1S -0.13669 -0.13257 -0.22258 -0.01167 -0.20529 43 1PX -0.08552 0.19031 -0.12496 -0.08294 0.15206 44 1PY -0.14351 0.18818 0.25557 0.04229 -0.01523 45 1PZ 0.03764 -0.06500 0.12043 0.01199 -0.10739 46 14 C 1S 0.36805 0.26024 0.17625 0.10780 -0.22134 47 1PX -0.01915 0.08249 0.11015 0.07726 -0.20028 48 1PY 0.00187 0.03996 -0.12435 -0.01269 -0.03569 49 1PZ 0.01032 -0.03105 -0.08883 -0.03649 0.08858 50 15 H 1S 0.15702 0.17642 0.08387 0.07625 -0.19597 51 16 H 1S 0.16221 0.12231 0.18646 0.08059 -0.14875 52 17 C 1S -0.31822 0.32235 0.18888 -0.03270 0.23914 53 1PX 0.02457 0.07425 -0.01260 -0.03134 0.14373 54 1PY 0.02425 0.04527 0.17895 0.01064 0.16589 55 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06507 56 18 H 1S -0.12577 0.20265 0.08858 -0.02808 0.20767 57 19 H 1S -0.14100 0.15069 0.19035 -0.00345 0.15957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54765 1 1 C 1S -0.03604 0.01091 -0.17097 -0.06864 0.00835 2 1PX 0.21675 -0.13293 0.10663 -0.15196 0.15653 3 1PY 0.05246 0.25667 0.10027 -0.18467 -0.02352 4 1PZ -0.29302 0.01502 -0.11518 -0.09926 -0.09073 5 2 C 1S -0.02101 0.01763 0.19872 -0.00598 0.02201 6 1PX 0.04018 -0.23084 -0.13743 -0.13690 0.08570 7 1PY -0.28384 -0.08675 0.15137 0.12913 -0.05518 8 1PZ -0.06873 0.11495 0.11198 -0.24821 0.05039 9 3 C 1S -0.01956 0.09425 -0.12939 -0.10205 -0.04286 10 1PX -0.13306 -0.20466 -0.04222 -0.13323 -0.05151 11 1PY 0.20442 -0.23608 0.06855 0.13841 -0.00185 12 1PZ 0.13763 -0.01698 0.23047 -0.21479 -0.02399 13 4 C 1S -0.05227 -0.06458 0.17651 0.04284 0.02844 14 1PX 0.12408 0.04545 0.05908 -0.27177 0.00268 15 1PY 0.30002 -0.15701 -0.19120 -0.01461 0.09606 16 1PZ -0.18112 -0.22281 -0.01397 0.05146 0.02310 17 5 H 1S -0.25731 0.07064 -0.19350 -0.01342 -0.12143 18 6 H 1S -0.25813 -0.00502 0.17981 0.10776 -0.03731 19 7 H 1S -0.18363 0.15491 -0.20178 -0.06601 -0.01287 20 8 H 1S -0.18850 0.03502 0.24723 0.05808 -0.03011 21 9 S 1S -0.04480 0.02690 -0.06442 0.04714 0.02763 22 1PX 0.04500 -0.01624 0.01321 0.13914 -0.32965 23 1PY 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0.00000 0.00000 36 37 38 39 40 36 1PY 1.57729 37 1PZ 0.00000 1.59258 38 12 C 1S 0.00000 0.00000 1.10002 39 1PX 0.00000 0.00000 0.00000 0.96571 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96931 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.97308 42 13 C 1S 0.00000 1.08530 43 1PX 0.00000 0.00000 0.93230 44 1PY 0.00000 0.00000 0.00000 0.94337 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.93960 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12360 47 1PX 0.00000 1.03870 48 1PY 0.00000 0.00000 1.14753 49 1PZ 0.00000 0.00000 0.00000 1.01775 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83967 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84181 52 17 C 1S 0.00000 1.12079 53 1PX 0.00000 0.00000 1.11309 54 1PY 0.00000 0.00000 0.00000 1.06569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83811 57 19 H 1S 0.00000 0.83867 Gross orbital populations: 1 1 1 C 1S 1.11122 2 1PX 0.96945 3 1PY 0.95410 4 1PZ 0.96207 5 2 C 1S 1.12157 6 1PX 1.06008 7 1PY 1.07341 8 1PZ 1.09466 9 3 C 1S 1.12801 10 1PX 0.85583 11 1PY 0.99632 12 1PZ 0.89692 13 4 C 1S 1.10466 14 1PX 1.12411 15 1PY 1.06628 16 1PZ 1.05874 17 5 H 1S 0.85344 18 6 H 1S 0.82742 19 7 H 1S 0.85487 20 8 H 1S 0.82859 21 9 S 1S 1.87621 22 1PX 0.78380 23 1PY 0.86202 24 1PZ 0.82476 25 1D 0 0.05998 26 1D+1 0.09225 27 1D-1 0.03757 28 1D+2 0.10776 29 1D-2 0.16580 30 10 O 1S 1.87575 31 1PX 1.44269 32 1PY 1.66676 33 1PZ 1.64346 34 11 O 1S 1.88901 35 1PX 1.56527 36 1PY 1.57729 37 1PZ 1.59258 38 12 C 1S 1.10002 39 1PX 0.96571 40 1PY 0.96931 41 1PZ 0.97308 42 13 C 1S 1.08530 43 1PX 0.93230 44 1PY 0.94337 45 1PZ 0.93960 46 14 C 1S 1.12360 47 1PX 1.03870 48 1PY 1.14753 49 1PZ 1.01775 50 15 H 1S 0.83967 51 16 H 1S 0.84181 52 17 C 1S 1.12079 53 1PX 1.11309 54 1PY 1.06569 55 1PZ 1.10121 56 18 H 1S 0.83811 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996832 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853443 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827424 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.854871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828593 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810147 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628667 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624149 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008110 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 3.900558 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841808 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838108 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003168 2 C -0.349721 3 C 0.122921 4 C -0.353797 5 H 0.146557 6 H 0.172576 7 H 0.145129 8 H 0.171407 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.327575 15 H 0.160329 16 H 0.158192 17 C -0.400776 18 H 0.161892 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178315 3 C 0.268050 4 C -0.181220 9 S 1.189853 10 O -0.628667 11 O -0.624149 12 C -0.008110 13 C 0.099442 14 C -0.009054 17 C -0.077556 APT charges: 1 1 C 0.309584 2 C -0.612476 3 C 0.339169 4 C -0.744559 5 H 0.163253 6 H 0.217042 7 H 0.145201 8 H 0.185947 9 S 1.275842 10 O -0.762047 11 O -0.566563 12 C -0.023566 13 C 0.219202 14 C -0.397901 15 H 0.166709 16 H 0.215829 17 C -0.519309 18 H 0.170374 19 H 0.218242 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472838 2 C -0.426529 3 C 0.484370 4 C -0.527517 9 S 1.275842 10 O -0.762047 11 O -0.566563 12 C -0.023566 13 C 0.219202 14 C -0.015363 17 C -0.130694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0809 Tot= 2.4974 N-N= 3.477623218106D+02 E-N=-6.237524614893D+02 KE=-3.449004275872D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.927988 2 O -1.109361 -1.039672 3 O -1.070072 -0.910553 4 O -1.018424 -1.022796 5 O -0.994986 -1.003380 6 O -0.902385 -0.909146 7 O -0.850856 -0.862415 8 O -0.774923 -0.775775 9 O -0.749842 -0.639451 10 O -0.719564 -0.713616 11 O -0.636350 -0.628311 12 O -0.612123 -0.580062 13 O -0.603499 -0.608316 14 O -0.586167 -0.493938 15 O -0.547646 -0.401900 16 O -0.543862 -0.468364 17 O -0.528219 -0.520679 18 O -0.521171 -0.435051 19 O -0.514934 -0.520562 20 O -0.494113 -0.478161 21 O -0.473595 -0.384945 22 O -0.457195 -0.441300 23 O -0.444300 -0.383736 24 O -0.437592 -0.394236 25 O -0.426621 -0.333444 26 O -0.405886 -0.387249 27 O -0.375543 -0.363653 28 O -0.350543 -0.278893 29 O -0.314134 -0.337431 30 V -0.032860 -0.297187 31 V -0.015033 -0.161490 32 V 0.014970 -0.156436 33 V 0.024362 -0.268622 34 V 0.047548 -0.207664 35 V 0.079100 -0.202392 36 V 0.097052 -0.080082 37 V 0.130785 -0.220401 38 V 0.134649 -0.223543 39 V 0.148251 -0.239191 40 V 0.163243 -0.183410 41 V 0.169331 -0.213334 42 V 0.184617 -0.243103 43 V 0.193208 -0.210244 44 V 0.202725 -0.185517 45 V 0.207497 -0.241318 46 V 0.209041 -0.240917 47 V 0.211133 -0.227797 48 V 0.215971 -0.239483 49 V 0.219399 -0.240666 50 V 0.221918 -0.234860 51 V 0.226235 -0.247095 52 V 0.233682 -0.249050 53 V 0.269936 -0.070481 54 V 0.280072 -0.125983 55 V 0.285758 -0.105903 56 V 0.291364 -0.109248 57 V 0.322433 -0.042681 Total kinetic energy from orbitals=-3.449004275872D+01 Exact polarizability: 120.736 -11.409 119.332 -18.420 3.488 76.865 Approx polarizability: 95.244 -15.579 98.103 -20.907 3.372 65.982 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 --- -453.7064 -0.5933 -0.1594 -0.1105 0.9481 1.7651 Low frequencies --- 2.8316 57.3918 91.8998 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2512083 41.3772405 34.4263094 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 -- -453.7064 57.3917 91.8998 Red. masses -- 9.2007 3.7855 7.4136 Frc consts -- 1.1159 0.0073 0.0369 IR Inten -- 35.5426 0.1061 6.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 2 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 3 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 4 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 5 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 6 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 7 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 8 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 9 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 10 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 11 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.15 0.13 12 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 13 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 14 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 15 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 16 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 17 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 18 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 19 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.8237 175.8434 222.9754 Red. masses -- 6.3136 10.7382 5.6728 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2295 6.3279 16.5190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 0.01 -0.01 0.14 0.11 -0.02 0.10 0.19 0.08 0.29 3 6 -0.06 -0.04 0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 4 6 -0.13 -0.02 0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 5 1 -0.08 0.00 0.08 0.33 -0.04 0.25 0.19 0.02 0.21 6 1 -0.19 -0.01 0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 7 1 -0.06 -0.05 0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 8 1 0.07 -0.01 0.19 0.16 -0.02 0.15 0.23 0.07 0.35 9 16 0.14 0.10 0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 10 8 0.09 -0.22 -0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 11 8 0.23 0.17 -0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 12 6 -0.06 -0.04 0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 13 6 -0.04 -0.03 0.05 0.06 -0.03 0.00 0.04 0.09 0.09 14 6 -0.19 -0.03 -0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 15 1 -0.24 -0.02 -0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 16 1 -0.26 -0.03 -0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 17 6 -0.15 -0.01 -0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 18 1 -0.23 -0.01 -0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 19 1 -0.16 0.01 -0.23 0.16 -0.04 0.02 0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7623 307.3700 329.3084 Red. masses -- 4.4655 12.7303 2.6951 Frc consts -- 0.1803 0.7086 0.1722 IR Inten -- 0.1921 57.4789 7.5402 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 2 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 4 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 6 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 7 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 8 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 9 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 10 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 11 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 12 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 13 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 14 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 15 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 16 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.36 -0.03 17 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 18 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 19 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.19 10 11 12 A A A Frequencies -- 340.1473 402.0688 429.1361 Red. masses -- 11.7556 2.5725 3.0360 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9365 0.1854 7.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.08 0.08 0.10 -0.05 -0.01 -0.06 2 6 -0.13 0.06 -0.14 0.05 0.00 -0.05 0.07 0.01 0.09 3 6 0.00 -0.08 0.03 -0.03 -0.05 0.02 0.04 -0.05 0.03 4 6 -0.02 0.07 -0.01 -0.14 0.06 -0.03 -0.03 -0.03 -0.03 5 1 0.17 0.11 0.13 0.25 0.17 0.25 -0.12 -0.02 -0.12 6 1 -0.04 0.10 0.07 -0.36 0.11 -0.13 -0.05 -0.01 -0.02 7 1 0.02 -0.11 0.10 -0.10 -0.09 0.06 0.13 -0.10 0.13 8 1 -0.12 0.09 -0.16 0.14 0.05 -0.08 0.16 0.01 0.21 9 16 0.18 -0.09 0.37 -0.01 0.01 -0.02 0.00 0.00 -0.01 10 8 0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 0.01 11 8 -0.13 0.00 -0.42 0.00 0.00 0.03 0.10 0.03 0.15 12 6 -0.16 0.00 -0.14 0.07 -0.12 -0.03 -0.12 0.03 -0.20 13 6 -0.15 0.03 -0.21 0.04 -0.12 -0.08 -0.11 0.04 -0.19 14 6 -0.02 0.05 0.10 0.10 0.09 -0.04 0.00 -0.02 0.05 15 1 -0.12 0.13 0.08 -0.10 0.27 -0.02 -0.09 0.02 -0.13 16 1 0.19 0.04 0.33 0.32 0.19 -0.06 0.22 -0.11 0.46 17 6 0.03 -0.03 0.06 -0.12 -0.01 0.08 0.02 0.01 0.06 18 1 0.09 -0.06 0.15 -0.08 0.24 0.20 -0.12 0.07 -0.17 19 1 0.13 -0.04 0.19 -0.35 -0.13 0.16 0.27 -0.09 0.50 13 14 15 A A A Frequencies -- 454.9420 492.4455 550.1949 Red. masses -- 2.7994 3.6305 3.5543 Frc consts -- 0.3414 0.5187 0.6339 IR Inten -- 7.2965 3.6489 2.4889 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 7 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 8 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 9 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 11 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 12 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 13 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 14 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 17 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 18 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 19 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2392 604.6228 721.5828 Red. masses -- 1.1494 1.4052 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5055 4.0136 4.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 0.03 0.05 0.06 3 6 0.04 -0.02 0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 4 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 5 1 0.09 0.02 0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 6 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 7 1 0.08 -0.03 0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 8 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 0.23 0.03 0.33 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 12 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 13 6 0.02 0.00 0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 14 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 15 1 0.16 -0.08 0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 16 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 17 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 18 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 19 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7126 824.2931 840.9513 Red. masses -- 1.3372 5.2222 3.0396 Frc consts -- 0.4839 2.0906 1.2665 IR Inten -- 115.6773 0.1220 1.2026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.08 0.14 -0.16 6 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 7 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 8 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 9 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 12 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 13 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 14 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 15 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 17 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 18 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.4985 920.1988 945.9561 Red. masses -- 2.6203 1.4089 1.5570 Frc consts -- 1.1511 0.7029 0.8209 IR Inten -- 4.6637 4.4447 7.6760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 4 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 7 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 8 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 9 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 11 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 12 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 13 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 14 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 16 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 17 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 18 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 19 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 950.0992 981.8110 988.0957 Red. masses -- 1.5577 1.6253 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4853 13.3175 44.2119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.09 -0.07 -0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 -0.01 0.02 -0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 -0.16 0.15 -0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 6 1 0.05 0.03 0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 1 0.14 -0.03 0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 8 1 0.19 -0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 9 16 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 10 8 0.02 0.00 -0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 11 8 -0.01 0.02 0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 12 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 13 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 -0.02 -0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 15 1 -0.14 0.10 0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 0.12 0.06 -0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 17 6 -0.12 0.04 0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.07 -0.65 -0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 19 1 0.42 0.31 -0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1025.9997 1039.1596 1137.2879 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1927 115.8902 13.2661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 6 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.06 -0.22 -0.16 7 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.34 8 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 13 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 14 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 17 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 18 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 19 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7153 1160.5368 1182.5588 Red. masses -- 1.4851 11.1659 1.0783 Frc consts -- 1.1506 8.8606 0.8885 IR Inten -- 40.9915 200.8914 2.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 4 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 6 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 7 1 0.29 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 8 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 9 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 10 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 12 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 13 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.11 0.04 -0.04 -0.01 -0.01 0.01 17 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 18 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 19 1 -0.16 -0.13 0.07 -0.06 -0.06 0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5302 1305.5721 1328.9150 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3010 15.3388 17.5556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 5 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 6 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 7 1 -0.43 -0.35 0.33 -0.11 -0.07 0.12 -0.10 -0.11 0.07 8 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 13 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 14 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 16 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 17 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 18 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 19 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 37 38 39 A A A Frequencies -- 1344.2818 1371.2801 1435.2378 Red. masses -- 1.3863 2.4109 4.2122 Frc consts -- 1.4760 2.6710 5.1122 IR Inten -- 5.1501 31.9640 6.5211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 4 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 5 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 6 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 7 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 8 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 13 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 14 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 16 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 17 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 18 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 19 1 0.32 0.15 -0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.7892 1604.7675 1763.8355 Red. masses -- 10.2180 8.7242 9.9428 Frc consts -- 13.5419 13.2373 18.2253 IR Inten -- 258.7880 48.8195 7.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 8 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 9 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 14 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 15 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 17 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 18 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 19 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.1948 2723.4166 2729.5758 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0311 37.1280 41.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 6 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 16 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 17 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 18 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 19 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1503 2739.2898 2750.0891 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.6002 34.8042 135.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 8 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 18 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 19 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2443 2780.2981 2790.1365 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5237 217.4855 151.8688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 6 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 7 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 8 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 15 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 16 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 17 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 18 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 19 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 ------------------- - 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 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.839961915.425772100.85967 X 0.99861 0.02359 -0.04720 Y -0.02258 0.99950 0.02196 Z 0.04770 -0.02086 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55871 0.94221 0.85905 1 imaginary frequencies ignored. Zero-point vibrational energy 344896.7 (Joules/Mol) 82.43230 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.81 253.00 320.81 (Kelvin) 376.62 442.24 473.80 489.40 578.49 617.43 654.56 708.52 791.61 862.17 869.92 1038.20 1127.59 1185.97 1209.94 1242.38 1323.96 1361.02 1366.98 1412.61 1421.65 1476.18 1495.12 1636.30 1649.87 1669.75 1701.44 1790.60 1878.42 1912.01 1934.12 1972.96 2064.98 2157.86 2308.90 2537.76 2544.03 3918.38 3927.25 3936.71 3941.22 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148029 Sum of electronic and thermal Enthalpies= 0.148973 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.376 Vibration 8 0.712 1.617 1.263 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103229D-43 -43.986200 -101.281969 Total V=0 0.273542D+17 16.437023 37.847645 Vib (Bot) 0.156057D-57 -57.806716 -133.104883 Vib (Bot) 1 0.359920D+01 0.556205 1.280710 Vib (Bot) 2 0.223653D+01 0.349574 0.804924 Vib (Bot) 3 0.139216D+01 0.143690 0.330857 Vib (Bot) 4 0.114383D+01 0.058363 0.134386 Vib (Bot) 5 0.885998D+00 -0.052567 -0.121041 Vib (Bot) 6 0.741371D+00 -0.129965 -0.299254 Vib (Bot) 7 0.616132D+00 -0.210326 -0.484294 Vib (Bot) 8 0.567631D+00 -0.245934 -0.566284 Vib (Bot) 9 0.545845D+00 -0.262930 -0.605420 Vib (Bot) 10 0.442626D+00 -0.353963 -0.815030 Vib (Bot) 11 0.406296D+00 -0.391158 -0.900674 Vib (Bot) 12 0.375427D+00 -0.425474 -0.979690 Vib (Bot) 13 0.335980D+00 -0.473687 -1.090704 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249377D+00 -0.603143 -1.388789 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403284 Vib (V=0) 0.413530D+03 2.616507 6.024731 Vib (V=0) 1 0.413376D+01 0.616345 1.419187 Vib (V=0) 2 0.279174D+01 0.445874 1.026664 Vib (V=0) 3 0.197923D+01 0.296496 0.682706 Vib (V=0) 4 0.174834D+01 0.242626 0.558668 Vib (V=0) 5 0.151735D+01 0.181084 0.416962 Vib (V=0) 6 0.139422D+01 0.144332 0.332336 Vib (V=0) 7 0.129349D+01 0.111762 0.257340 Vib (V=0) 8 0.125644D+01 0.099143 0.228284 Vib (V=0) 9 0.124023D+01 0.093504 0.215300 Vib (V=0) 10 0.116777D+01 0.067358 0.155097 Vib (V=0) 11 0.114426D+01 0.058526 0.134762 Vib (V=0) 12 0.112526D+01 0.051252 0.118011 Vib (V=0) 13 0.110240D+01 0.042338 0.097487 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024789 0.057078 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772684D+06 5.888002 13.557625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008508 -0.000043104 -0.000027323 2 6 -0.000024974 0.000009835 -0.000001660 3 6 -0.000062533 -0.000004218 0.000047695 4 6 0.000036062 0.000025640 -0.000021070 5 1 0.000000141 0.000000142 0.000000393 6 1 -0.000005348 0.000002475 -0.000006119 7 1 0.000001639 0.000004456 -0.000005026 8 1 0.000002262 0.000002260 -0.000000027 9 16 0.000013857 -0.000012176 0.000003157 10 8 -0.000002191 0.000003599 0.000006626 11 8 0.000001445 0.000007220 0.000009628 12 6 0.000023666 0.000003387 0.000017101 13 6 0.000012374 0.000002275 -0.000013536 14 6 -0.000001197 0.000001220 -0.000007167 15 1 0.000000196 0.000000179 -0.000000338 16 1 0.000000302 -0.000000440 0.000000468 17 6 -0.000004362 -0.000002934 -0.000002742 18 1 0.000000484 0.000000069 -0.000000417 19 1 -0.000000332 0.000000117 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062533 RMS 0.000015667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060684 RMS 0.000011824 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06431 0.00216 0.01086 0.01141 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07774 0.07988 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14728 0.14866 0.16119 Eigenvalues --- 0.18471 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27647 0.27936 0.28115 Eigenvalues --- 0.28707 0.36842 0.37733 0.39066 0.45011 Eigenvalues --- 0.49933 0.53978 0.61809 0.75672 0.76879 Eigenvalues --- 0.83729 Eigenvectors required to have negative eigenvalues: R8 R12 D2 D9 D4 1 0.77727 -0.21998 0.18899 -0.18256 0.16063 R2 R1 D17 R6 D22 1 0.15887 -0.15201 -0.14968 -0.14629 0.14241 Angle between quadratic step and forces= 79.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039699 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00001 0.00000 0.00000 0.00000 2.62300 R2 2.66846 -0.00004 0.00000 -0.00003 -0.00003 2.66843 R3 2.06350 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79264 0.00001 0.00000 0.00006 0.00006 2.79270 R6 2.62408 -0.00006 0.00000 -0.00015 -0.00015 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67279 -0.00002 0.00000 0.00026 0.00026 3.67305 R9 2.81286 0.00001 0.00000 0.00005 0.00005 2.81291 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R12 2.78080 -0.00001 0.00000 -0.00007 -0.00007 2.78073 R13 2.81186 -0.00001 0.00000 -0.00001 -0.00001 2.81185 R14 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R15 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09096 0.00001 0.00000 0.00005 0.00005 2.09101 A2 2.10146 0.00000 0.00000 -0.00004 -0.00004 2.10142 A3 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A4 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A5 2.09837 -0.00001 0.00000 0.00001 0.00001 2.09838 A6 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.11545 0.00000 0.00000 0.00011 0.00011 2.11557 A8 1.70031 -0.00002 0.00000 -0.00006 -0.00006 1.70025 A9 2.08770 0.00001 0.00000 0.00000 0.00000 2.08770 A10 1.66699 0.00002 0.00000 -0.00009 -0.00009 1.66690 A11 2.04578 -0.00001 0.00000 -0.00009 -0.00009 2.04569 A12 1.58666 0.00000 0.00000 0.00006 0.00006 1.58672 A13 2.06054 0.00000 0.00000 -0.00002 -0.00002 2.06052 A14 2.09729 0.00000 0.00000 -0.00004 -0.00004 2.09725 A15 2.11447 0.00000 0.00000 0.00002 0.00002 2.11449 A16 2.24477 0.00001 0.00000 0.00010 0.00010 2.24486 A17 2.08077 -0.00005 0.00000 0.00000 0.00000 2.08077 A18 2.01241 -0.00001 0.00000 -0.00003 -0.00003 2.01237 A19 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A20 2.16488 0.00000 0.00000 0.00002 0.00002 2.16491 A21 2.01073 -0.00001 0.00000 -0.00001 -0.00001 2.01072 A22 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A23 2.15253 0.00001 0.00000 0.00001 0.00001 2.15254 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04717 0.00000 0.00000 0.00009 0.00009 3.04726 D2 -0.46939 0.00000 0.00000 0.00015 0.00015 -0.46924 D3 0.04163 0.00000 0.00000 0.00008 0.00008 0.04170 D4 2.80825 0.00000 0.00000 0.00014 0.00014 2.80839 D5 -0.00412 0.00000 0.00000 0.00006 0.00006 -0.00406 D6 -2.98951 0.00001 0.00000 0.00032 0.00032 -2.98920 D7 3.00288 0.00000 0.00000 0.00007 0.00007 3.00296 D8 0.01749 0.00001 0.00000 0.00033 0.00033 0.01782 D9 0.41323 0.00000 0.00000 -0.00048 -0.00048 0.41275 D10 -2.72329 -0.00001 0.00000 -0.00059 -0.00059 -2.72389 D11 -3.09099 0.00000 0.00000 -0.00041 -0.00041 -3.09140 D12 0.05567 -0.00001 0.00000 -0.00052 -0.00052 0.05515 D13 -2.91567 0.00001 0.00000 0.00014 0.00014 -2.91553 D14 0.06811 0.00000 0.00000 -0.00013 -0.00013 0.06798 D15 -1.15153 0.00002 0.00000 0.00002 0.00002 -1.15151 D16 1.83225 0.00001 0.00000 -0.00024 -0.00024 1.83201 D17 0.51184 0.00001 0.00000 0.00006 0.00006 0.51189 D18 -2.78757 0.00000 0.00000 -0.00020 -0.00020 -2.78777 D19 0.89823 0.00001 0.00000 -0.00009 -0.00009 0.89814 D20 3.03649 0.00001 0.00000 0.00000 0.00000 3.03648 D21 -1.19674 0.00000 0.00000 -0.00009 -0.00009 -1.19683 D22 -0.53432 0.00000 0.00000 -0.00038 -0.00038 -0.53469 D23 2.58985 0.00000 0.00000 -0.00019 -0.00019 2.58966 D24 2.88197 -0.00001 0.00000 -0.00048 -0.00048 2.88149 D25 -0.27705 0.00000 0.00000 -0.00029 -0.00029 -0.27734 D26 1.19473 -0.00002 0.00000 -0.00041 -0.00041 1.19432 D27 -1.96428 -0.00002 0.00000 -0.00022 -0.00022 -1.96450 D28 -1.85611 0.00001 0.00000 0.00024 0.00024 -1.85587 D29 0.07256 0.00000 0.00000 0.00053 0.00053 0.07309 D30 -3.07421 0.00000 0.00000 0.00065 0.00065 -3.07357 D31 -3.05095 -0.00001 0.00000 0.00034 0.00034 -3.05061 D32 0.08547 -0.00001 0.00000 0.00045 0.00045 0.08592 D33 -3.11133 0.00000 0.00000 -0.00006 -0.00006 -3.11138 D34 0.02721 0.00000 0.00000 -0.00012 -0.00012 0.02709 D35 0.01125 0.00000 0.00000 0.00015 0.00015 0.01140 D36 -3.13339 0.00000 0.00000 0.00009 0.00009 -3.13331 D37 3.13564 0.00000 0.00000 0.00007 0.00007 3.13571 D38 0.00733 0.00000 0.00000 0.00008 0.00008 0.00740 D39 -0.00047 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D40 -3.12878 0.00000 0.00000 -0.00004 -0.00004 -3.12882 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.863212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3886 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9436 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4297 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,17) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8029 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4046 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3369 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2276 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4891 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2065 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.4204 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6165 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5118 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2145 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.9088 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0602 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1656 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1502 -DE/DX = 0.0 ! ! A16 A(10,9,11) 128.6157 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.2193 -DE/DX = -0.0001 ! ! A18 A(3,12,13) 115.3025 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.6507 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0387 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2063 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.462 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.331 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.5169 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.4458 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0371 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.675 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.4098 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5901 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -26.894 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 2.3849 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 160.9008 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2361 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2864 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.0526 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0022 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 23.6763 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -156.0332 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -177.101 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 3.1896 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.0555 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.9024 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -65.9776 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 104.9804 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 29.3261 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -159.716 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 51.4645 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) 173.9778 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -68.5682 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -30.614 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 148.3876 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 165.1247 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -15.8736 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 68.4532 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -112.5452 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -106.3475 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 4.1571 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) -176.1395 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -174.8064 -DE/DX = 0.0 ! ! D32 D(14,12,13,17) 4.897 -DE/DX = 0.0 ! ! D33 D(3,12,14,15) -178.266 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.559 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.6448 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5302 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.6587 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) 0.4197 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) -0.0267 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) -179.2657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RPM6|ZDO|C8H8O2S1|BHTTH|24- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO F req||Title Card Required||0,1|C,-0.571795,-0.374899,1.73003|C,-0.20501 ,0.822382,1.13119|C,0.679518,-1.554092,0.053519|C,-0.121572,-1.598132, 1.186893|H,-1.305751,-0.386395,2.538455|H,-0.515139,-2.538339,1.560097 |H,0.88427,-2.453796,-0.529631|H,-0.622543,1.763187,1.495045|S,-1.3979 22,0.371855,-0.789127|O,-2.759109,0.486398,-0.367185|O,-0.652628,-0.83 9156,-1.167819|C,1.559781,-0.376663,-0.179805|C,1.051959,0.913827,0.35 9461|C,2.730402,-0.51455,-0.816903|H,3.417307,0.302818,-0.987226|H,3.0 86698,-1.455642,-1.211359|C,1.677003,2.086402,0.175779|H,2.598208,2.19 3482,-0.376308|H,1.315892,3.021429,0.576002||Version=EM64W-G09RevD.01| 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 19:03:30 2018.