Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6444. 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-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72723 -0.70224 -0.07013 C 0.72723 0.70224 -0.07009 C 1.93858 1.39939 0.0398 C 3.14375 0.69903 0.14964 C 3.14375 -0.69903 0.14961 C 1.93858 -1.39939 0.03972 C -0.62406 -1.36986 -0.22999 C -0.62406 1.36986 -0.22992 H 1.93929 2.48634 0.04982 H 4.08408 1.24295 0.22955 H 4.08408 -1.24295 0.22949 H 1.93929 -2.48634 0.0497 H -0.78643 -1.81198 -1.23315 H -0.78643 1.81203 -1.23305 S -1.85517 0. -0.01976 O -2.823 0.00003 -1.15798 O -2.34259 -0.00003 1.39869 H -0.84621 2.13204 0.55325 H -0.84621 -2.13208 0.55315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 estimate D2E/DX2 ! ! R2 R(1,6) 1.402 estimate D2E/DX2 ! ! R3 R(1,7) 1.5157 estimate D2E/DX2 ! ! R4 R(2,3) 1.402 estimate D2E/DX2 ! ! R5 R(2,8) 1.5157 estimate D2E/DX2 ! ! R6 R(3,4) 1.3982 estimate D2E/DX2 ! ! R7 R(3,9) 1.087 estimate D2E/DX2 ! ! R8 R(4,5) 1.3981 estimate D2E/DX2 ! ! R9 R(4,10) 1.0892 estimate D2E/DX2 ! ! R10 R(5,6) 1.3982 estimate D2E/DX2 ! ! R11 R(5,11) 1.0892 estimate D2E/DX2 ! ! R12 R(6,12) 1.087 estimate D2E/DX2 ! ! R13 R(7,13) 1.1082 estimate D2E/DX2 ! ! R14 R(7,15) 1.8537 estimate D2E/DX2 ! ! R15 R(7,19) 1.1152 estimate D2E/DX2 ! ! R16 R(8,14) 1.1082 estimate D2E/DX2 ! ! R17 R(8,15) 1.8537 estimate D2E/DX2 ! ! R18 R(8,18) 1.1152 estimate D2E/DX2 ! ! R19 R(15,16) 1.4941 estimate D2E/DX2 ! ! R20 R(15,17) 1.4999 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8196 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.1348 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.0255 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8198 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.1345 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.0256 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1207 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9033 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.973 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0595 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9823 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9573 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0597 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9571 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9823 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1206 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9032 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9732 estimate D2E/DX2 ! ! A19 A(1,7,13) 113.6925 estimate D2E/DX2 ! ! A20 A(1,7,15) 104.7517 estimate D2E/DX2 ! ! A21 A(1,7,19) 113.8655 estimate D2E/DX2 ! ! A22 A(13,7,15) 107.4674 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.5003 estimate D2E/DX2 ! ! A24 A(15,7,19) 107.0463 estimate D2E/DX2 ! ! A25 A(2,8,14) 113.6924 estimate D2E/DX2 ! ! A26 A(2,8,15) 104.7522 estimate D2E/DX2 ! ! A27 A(2,8,18) 113.8655 estimate D2E/DX2 ! ! A28 A(14,8,15) 107.4672 estimate D2E/DX2 ! ! A29 A(14,8,18) 109.5003 estimate D2E/DX2 ! ! A30 A(15,8,18) 107.0462 estimate D2E/DX2 ! ! A31 A(7,15,8) 95.288 estimate D2E/DX2 ! ! A32 A(7,15,16) 110.1102 estimate D2E/DX2 ! ! A33 A(7,15,17) 108.8481 estimate D2E/DX2 ! ! A34 A(8,15,16) 110.1099 estimate D2E/DX2 ! ! A35 A(8,15,17) 108.8478 estimate D2E/DX2 ! ! A36 A(16,15,17) 120.6614 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.4359 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.4359 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0265 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.3983 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.3322 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -2.296 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 105.6648 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -11.3686 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -127.9822 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -72.6979 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 170.2688 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 53.6551 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0265 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.3982 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -178.3321 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 2.2961 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -105.6646 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 11.3687 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 127.9825 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 72.698 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -170.2687 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -53.6549 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0265 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.6741 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.3979 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.9546 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.6476 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.6476 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0265 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.3979 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.6741 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.9546 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 15.2283 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 128.9065 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -96.7599 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -106.0013 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 7.6769 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 142.0105 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 136.4493 estimate D2E/DX2 ! ! D44 D(19,7,15,16) -109.8725 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 24.4612 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -15.2283 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -128.9068 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 96.7601 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 106.0013 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -7.6772 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -142.0104 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -136.4496 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 109.872 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -24.4612 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727225 -0.702238 -0.070125 2 6 0 0.727225 0.702238 -0.070089 3 6 0 1.938584 1.399394 0.039795 4 6 0 3.143748 0.699028 0.149642 5 6 0 3.143748 -0.699027 0.149606 6 6 0 1.938584 -1.399394 0.039723 7 6 0 -0.624059 -1.369861 -0.229992 8 6 0 -0.624060 1.369861 -0.229923 9 1 0 1.939293 2.486337 0.049824 10 1 0 4.084083 1.242947 0.229551 11 1 0 4.084083 -1.242945 0.229487 12 1 0 1.939294 -2.486337 0.049696 13 1 0 -0.786428 -1.811984 -1.233148 14 1 0 -0.786429 1.812027 -1.233050 15 16 0 -1.855172 -0.000001 -0.019764 16 8 0 -2.822999 0.000033 -1.157982 17 8 0 -2.342589 -0.000031 1.398689 18 1 0 -0.846207 2.132035 0.553246 19 1 0 -0.846205 -2.132079 0.553148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404476 0.000000 3 C 2.428236 1.401960 0.000000 4 C 2.802040 2.426494 1.398213 0.000000 5 C 2.426494 2.802034 2.422364 1.398055 0.000000 6 C 1.401957 2.428231 2.798788 2.422370 1.398216 7 C 1.515667 2.478938 3.782684 4.315182 3.845840 8 C 2.478931 1.515664 2.576968 3.845837 4.315173 9 H 3.413284 2.160208 1.086989 2.157579 3.406936 10 H 3.891278 3.413304 2.159548 1.089249 2.159140 11 H 3.413301 3.891269 3.408974 2.159135 1.089246 12 H 2.160203 3.413279 3.885744 3.406941 2.157584 13 H 2.208009 3.156765 4.399889 4.864522 4.312420 14 H 3.156750 2.207999 3.035802 4.312412 4.864506 15 S 2.676649 2.676648 4.044062 5.050400 5.050398 16 O 3.778982 3.778980 5.105444 6.148215 6.148214 17 O 3.474805 3.474802 4.704617 5.669982 5.669982 18 H 3.301118 2.215526 2.924971 4.258655 4.908928 19 H 2.215535 3.301130 4.526575 4.908942 4.258663 6 7 8 9 10 6 C 0.000000 7 C 2.576967 0.000000 8 C 3.782675 2.739722 0.000000 9 H 3.885744 4.638894 2.809903 0.000000 10 H 3.408983 5.404123 4.732212 2.485648 0.000000 11 H 2.159549 4.732212 5.404112 4.305804 2.485892 12 H 1.086989 2.809897 4.638883 4.972674 4.305813 13 H 3.035807 1.108223 3.340204 5.248918 5.932451 14 H 4.399872 3.340195 1.108214 3.087073 5.117122 15 S 4.044060 1.853740 1.853733 4.537035 6.073041 16 O 5.105445 2.751929 2.751918 5.506353 7.153871 17 O 4.704620 2.735394 2.735384 5.131859 6.649360 18 H 4.526561 3.595287 1.115174 2.852713 5.020260 19 H 2.924976 1.115183 3.595293 5.416835 5.983582 11 12 13 14 15 11 H 0.000000 12 H 2.485652 0.000000 13 H 5.117127 3.087070 0.000000 14 H 5.932433 5.248899 3.624011 0.000000 15 S 6.073038 4.537032 2.428538 2.428522 0.000000 16 O 7.153869 5.506356 2.727027 2.727008 1.494065 17 O 6.649359 5.131863 3.554065 3.554045 1.499861 18 H 5.983567 5.416820 4.330134 1.815718 2.427329 19 H 5.020264 2.852712 1.815733 4.330133 2.427344 16 17 18 19 16 O 0.000000 17 O 2.601415 0.000000 18 H 3.373639 2.738547 0.000000 19 H 3.373660 2.738564 4.264114 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 -0.724782 0.702240 -0.087568 2 6 0 -0.724783 -0.702236 -0.087569 3 6 0 -1.939050 -1.399394 -0.016744 4 6 0 -3.147125 -0.699030 0.054280 5 6 0 -3.147125 0.699025 0.054280 6 6 0 -1.939049 1.399394 -0.016742 7 6 0 0.630947 1.369867 -0.203847 8 6 0 0.630946 -1.369855 -0.203851 9 1 0 -1.940082 -2.486337 -0.006772 10 1 0 -4.089545 -1.242951 0.103871 11 1 0 -4.089543 1.242941 0.103872 12 1 0 -1.940080 2.486337 -0.006769 13 1 0 0.825515 1.812016 -1.201247 14 1 0 0.825514 -1.811995 -1.201244 15 16 0 1.854657 0.000000 0.045856 16 8 0 2.858613 -0.000004 -1.060626 17 8 0 2.296173 -0.000007 1.479260 18 1 0 0.827774 -2.132050 0.586042 19 1 0 0.827774 2.132064 0.586056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4666522 0.6507040 0.5837893 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 703.6984444218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243032292 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.09099 -19.14042 -19.13944 -10.24136 -10.24136 Alpha occ. eigenvalues -- -10.22875 -10.22823 -10.21422 -10.21422 -10.21221 Alpha occ. eigenvalues -- -10.21168 -8.12076 -6.08473 -6.08423 -6.08409 Alpha occ. eigenvalues -- -1.08009 -0.98080 -0.89100 -0.82324 -0.78846 Alpha occ. eigenvalues -- -0.73116 -0.72935 -0.62428 -0.60528 -0.60430 Alpha occ. eigenvalues -- -0.52824 -0.49289 -0.49086 -0.48352 -0.46185 Alpha occ. eigenvalues -- -0.45050 -0.44614 -0.43205 -0.42949 -0.42427 Alpha occ. eigenvalues -- -0.37855 -0.37294 -0.36416 -0.31736 -0.30513 Alpha occ. eigenvalues -- -0.29131 -0.28319 -0.26760 -0.26512 Alpha virt. eigenvalues -- -0.03120 -0.02374 0.04717 0.05291 0.06338 Alpha virt. eigenvalues -- 0.07750 0.09034 0.09835 0.10744 0.11282 Alpha virt. eigenvalues -- 0.13506 0.16296 0.16849 0.17335 0.18380 Alpha virt. eigenvalues -- 0.22125 0.22141 0.29021 0.29535 0.30631 Alpha virt. eigenvalues -- 0.32113 0.35870 0.40825 0.42487 0.46844 Alpha virt. eigenvalues -- 0.47867 0.47872 0.49929 0.50555 0.51109 Alpha virt. eigenvalues -- 0.54997 0.55466 0.56110 0.56575 0.58455 Alpha virt. eigenvalues -- 0.59385 0.59407 0.59807 0.61645 0.62149 Alpha virt. eigenvalues -- 0.65845 0.66759 0.73495 0.74079 0.76782 Alpha virt. eigenvalues -- 0.79099 0.80985 0.81539 0.81820 0.83216 Alpha virt. eigenvalues -- 0.84064 0.84917 0.85438 0.86294 0.87424 Alpha virt. eigenvalues -- 0.90573 0.92306 0.93529 0.93703 0.94143 Alpha virt. eigenvalues -- 0.97507 1.01134 1.03039 1.04270 1.05201 Alpha virt. eigenvalues -- 1.08766 1.11422 1.13508 1.14457 1.15929 Alpha virt. eigenvalues -- 1.18735 1.21658 1.22274 1.22944 1.35665 Alpha virt. eigenvalues -- 1.39121 1.41197 1.43125 1.45099 1.46194 Alpha virt. eigenvalues -- 1.47327 1.47996 1.54595 1.65302 1.67889 Alpha virt. eigenvalues -- 1.73618 1.77403 1.78043 1.79984 1.81717 Alpha virt. eigenvalues -- 1.82720 1.83001 1.83340 1.86240 1.87679 Alpha virt. eigenvalues -- 1.89559 1.89674 1.90292 1.94731 2.00271 Alpha virt. eigenvalues -- 2.03379 2.03502 2.04822 2.04875 2.09502 Alpha virt. eigenvalues -- 2.12927 2.12956 2.15560 2.18776 2.20076 Alpha virt. eigenvalues -- 2.23808 2.24725 2.27962 2.28978 2.31221 Alpha virt. eigenvalues -- 2.34517 2.39790 2.43646 2.57493 2.62085 Alpha virt. eigenvalues -- 2.63417 2.71112 2.71684 2.72955 2.75157 Alpha virt. eigenvalues -- 2.76173 2.79640 2.91026 3.05907 3.37754 Alpha virt. eigenvalues -- 3.85275 3.89899 3.95025 4.06801 4.09040 Alpha virt. eigenvalues -- 4.14172 4.19581 4.29545 4.36893 4.38325 Alpha virt. eigenvalues -- 4.69180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778213 0.554193 -0.020527 -0.042591 -0.017905 0.497134 2 C 0.554193 4.778212 0.497135 -0.017905 -0.042592 -0.020527 3 C -0.020527 0.497135 4.985169 0.525803 -0.026643 -0.055403 4 C -0.042591 -0.017905 0.525803 4.861028 0.540736 -0.026643 5 C -0.017905 -0.042592 -0.026643 0.540736 4.861030 0.525803 6 C 0.497134 -0.020527 -0.055403 -0.026643 0.525803 4.985170 7 C 0.267172 -0.042261 0.013109 -0.000105 0.006383 -0.057855 8 C -0.042260 0.267172 -0.057855 0.006383 -0.000105 0.013109 9 H 0.004870 -0.042038 0.357645 -0.042201 0.004400 0.000628 10 H 0.001014 0.003566 -0.038323 0.358250 -0.040286 0.004220 11 H 0.003566 0.001014 0.004220 -0.040287 0.358250 -0.038323 12 H -0.042039 0.004870 0.000628 0.004400 -0.042201 0.357645 13 H -0.022629 -0.001895 -0.000235 0.000036 -0.000040 -0.003135 14 H -0.001895 -0.022629 -0.003135 -0.000040 0.000036 -0.000235 15 S -0.020305 -0.020303 -0.002151 -0.000105 -0.000105 -0.002151 16 O 0.000891 0.000891 -0.000041 0.000000 0.000000 -0.000041 17 O -0.000802 -0.000802 -0.000118 0.000001 0.000001 -0.000118 18 H -0.000486 -0.019159 -0.002544 0.000028 0.000028 -0.000231 19 H -0.019159 -0.000486 -0.000231 0.000028 0.000028 -0.002544 7 8 9 10 11 12 1 C 0.267172 -0.042260 0.004870 0.001014 0.003566 -0.042039 2 C -0.042261 0.267172 -0.042038 0.003566 0.001014 0.004870 3 C 0.013109 -0.057855 0.357645 -0.038323 0.004220 0.000628 4 C -0.000105 0.006383 -0.042201 0.358250 -0.040287 0.004400 5 C 0.006383 -0.000105 0.004400 -0.040286 0.358250 -0.042201 6 C -0.057855 0.013109 0.000628 0.004220 -0.038323 0.357645 7 C 5.790276 -0.106157 -0.000189 0.000009 -0.000168 -0.007870 8 C -0.106157 5.790277 -0.007870 -0.000168 0.000009 -0.000189 9 H -0.000189 -0.007870 0.587148 -0.005010 -0.000178 0.000018 10 H 0.000009 -0.000168 -0.005010 0.579752 -0.005065 -0.000178 11 H -0.000168 0.000009 -0.000178 -0.005065 0.579752 -0.005010 12 H -0.007870 -0.000189 0.000018 -0.000178 -0.005010 0.587148 13 H 0.330210 0.001596 0.000002 0.000000 0.000000 0.000585 14 H 0.001596 0.330210 0.000585 0.000000 0.000000 0.000002 15 S 0.136743 0.136742 0.000086 0.000002 0.000002 0.000086 16 O -0.048291 -0.048292 0.000000 0.000000 0.000000 0.000000 17 O -0.049980 -0.049981 -0.000001 0.000000 0.000000 -0.000001 18 H 0.002968 0.338673 0.001608 -0.000002 0.000000 0.000002 19 H 0.338672 0.002968 0.000002 0.000000 -0.000002 0.001608 13 14 15 16 17 18 1 C -0.022629 -0.001895 -0.020305 0.000891 -0.000802 -0.000486 2 C -0.001895 -0.022629 -0.020303 0.000891 -0.000802 -0.019159 3 C -0.000235 -0.003135 -0.002151 -0.000041 -0.000118 -0.002544 4 C 0.000036 -0.000040 -0.000105 0.000000 0.000001 0.000028 5 C -0.000040 0.000036 -0.000105 0.000000 0.000001 0.000028 6 C -0.003135 -0.000235 -0.002151 -0.000041 -0.000118 -0.000231 7 C 0.330210 0.001596 0.136743 -0.048291 -0.049980 0.002968 8 C 0.001596 0.330210 0.136742 -0.048292 -0.049981 0.338673 9 H 0.000002 0.000585 0.000086 0.000000 -0.000001 0.001608 10 H 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 12 H 0.000585 0.000002 0.000086 0.000000 -0.000001 0.000002 13 H 0.506952 0.000339 -0.008354 0.001733 0.001339 -0.000100 14 H 0.000339 0.506950 -0.008355 0.001733 0.001339 -0.024358 15 S -0.008354 -0.008355 13.844038 0.414212 0.422172 -0.014126 16 O 0.001733 0.001733 0.414212 8.248423 -0.040609 0.000765 17 O 0.001339 0.001339 0.422172 -0.040609 8.245966 0.001657 18 H -0.000100 -0.024358 -0.014126 0.000765 0.001657 0.497947 19 H -0.024357 -0.000100 -0.014126 0.000765 0.001657 0.000025 19 1 C -0.019159 2 C -0.000486 3 C -0.000231 4 C 0.000028 5 C 0.000028 6 C -0.002544 7 C 0.338672 8 C 0.002968 9 H 0.000002 10 H 0.000000 11 H -0.000002 12 H 0.001608 13 H -0.024357 14 H -0.000100 15 S -0.014126 16 O 0.000765 17 O 0.001657 18 H 0.000025 19 H 0.497950 Mulliken charges: 1 1 C 0.123544 2 C 0.123542 3 C -0.176505 4 C -0.126817 5 C -0.126818 6 C -0.176506 7 C -0.574262 8 C -0.574263 9 H 0.140496 10 H 0.142220 11 H 0.142220 12 H 0.140496 13 H 0.217956 14 H 0.217957 15 S 1.135996 16 O -0.532140 17 O -0.531722 18 H 0.217305 19 H 0.217303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123544 2 C 0.123542 3 C -0.036010 4 C 0.015403 5 C 0.015401 6 C -0.036010 7 C -0.139004 8 C -0.139001 15 S 1.135996 16 O -0.532140 17 O -0.531722 Electronic spatial extent (au): = 1950.0568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3916 Y= 0.0000 Z= -1.0106 Tot= 5.4855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8719 YY= -59.4201 ZZ= -77.0773 XY= 0.0001 XZ= -1.1634 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7488 YY= 12.7030 ZZ= -4.9542 XY= 0.0001 XZ= -1.1634 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.8378 YYY= 0.0000 ZZZ= -4.4930 XYY= 5.3603 XXY= -0.0001 XXZ= 4.4902 XZZ= 0.5979 YZZ= 0.0000 YYZ= 0.5881 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1846.8776 YYYY= -446.1391 ZZZZ= -207.5741 XXXY= 0.0007 XXXZ= 7.7787 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -7.7854 ZZZY= 0.0000 XXYY= -355.7043 XXZZ= -396.0834 YYZZ= -112.4211 XXYZ= 0.0001 YYXZ= -0.4149 ZZXY= 0.0001 N-N= 7.036984444218D+02 E-N=-3.422584740852D+03 KE= 8.521339477663D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007258 -0.003367138 -0.001766184 2 6 -0.000006114 0.003367453 -0.001765781 3 6 -0.000358618 -0.002060518 0.001509333 4 6 -0.002048986 0.001538449 -0.000753380 5 6 -0.002050992 -0.001539543 -0.000753634 6 6 -0.000354824 0.002061226 0.001509774 7 6 -0.001401306 -0.006813145 0.003972675 8 6 -0.001399543 0.006809942 0.003973320 9 1 -0.000139473 -0.000095817 -0.000419714 10 1 -0.002082508 -0.000601778 0.000153182 11 1 -0.002081172 0.000600531 0.000153324 12 1 -0.000138812 0.000095514 -0.000419632 13 1 0.000845430 0.004033312 0.007819798 14 1 0.000844811 -0.004031307 0.007814576 15 16 -0.020006901 -0.000000605 0.006950747 16 8 0.015593463 -0.000000945 0.018828773 17 8 0.010203284 0.000000085 -0.027818402 18 1 0.002294255 -0.008972702 -0.009492638 19 1 0.002295264 0.008976987 -0.009496137 ------------------------------------------------------------------- Cartesian Forces: Max 0.027818402 RMS 0.006788727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029624157 RMS 0.004455599 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00353 0.00982 0.01254 0.01534 0.02083 Eigenvalues --- 0.02086 0.02088 0.02110 0.02113 0.02114 Eigenvalues --- 0.03140 0.04877 0.06026 0.06212 0.06504 Eigenvalues --- 0.07429 0.07806 0.07828 0.08176 0.09476 Eigenvalues --- 0.10471 0.12696 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.22000 0.22091 0.22387 0.22647 Eigenvalues --- 0.23305 0.24007 0.24633 0.29728 0.30540 Eigenvalues --- 0.32057 0.32058 0.32789 0.32790 0.34900 Eigenvalues --- 0.34900 0.35163 0.35163 0.39942 0.41487 Eigenvalues --- 0.44555 0.45511 0.45628 0.45927 0.76722 Eigenvalues --- 0.78676 RFO step: Lambda=-4.20654001D-03 EMin= 3.52588022D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01832504 RMS(Int)= 0.00011899 Iteration 2 RMS(Cart)= 0.00015654 RMS(Int)= 0.00002059 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 -0.00033 0.00000 -0.00119 -0.00115 2.65292 R2 2.64931 -0.00461 0.00000 -0.01015 -0.01014 2.63918 R3 2.86420 -0.00532 0.00000 -0.01725 -0.01725 2.84695 R4 2.64932 -0.00461 0.00000 -0.01015 -0.01014 2.63918 R5 2.86419 -0.00532 0.00000 -0.01725 -0.01724 2.84695 R6 2.64224 -0.00403 0.00000 -0.00864 -0.00864 2.63359 R7 2.05411 -0.00010 0.00000 -0.00028 -0.00028 2.05383 R8 2.64194 0.00009 0.00000 0.00032 0.00030 2.64225 R9 2.05838 -0.00209 0.00000 -0.00591 -0.00591 2.05247 R10 2.64225 -0.00403 0.00000 -0.00864 -0.00865 2.63359 R11 2.05838 -0.00209 0.00000 -0.00590 -0.00590 2.05247 R12 2.05411 -0.00010 0.00000 -0.00028 -0.00028 2.05383 R13 2.09424 -0.00881 0.00000 -0.02653 -0.02653 2.06771 R14 3.50306 -0.00485 0.00000 -0.02087 -0.02088 3.48218 R15 2.10739 -0.01326 0.00000 -0.04083 -0.04083 2.06656 R16 2.09422 -0.00881 0.00000 -0.02652 -0.02652 2.06771 R17 3.50305 -0.00485 0.00000 -0.02086 -0.02087 3.48217 R18 2.10737 -0.01326 0.00000 -0.04081 -0.04081 2.06656 R19 2.82337 -0.02445 0.00000 -0.03091 -0.03091 2.79247 R20 2.83433 -0.02962 0.00000 -0.03840 -0.03840 2.79593 A1 2.09125 0.00078 0.00000 0.00341 0.00338 2.09463 A2 2.02693 -0.00043 0.00000 -0.00269 -0.00273 2.02421 A3 2.16465 -0.00034 0.00000 -0.00023 -0.00034 2.16432 A4 2.09125 0.00078 0.00000 0.00340 0.00338 2.09463 A5 2.02693 -0.00043 0.00000 -0.00269 -0.00272 2.02421 A6 2.16466 -0.00034 0.00000 -0.00023 -0.00034 2.16432 A7 2.09650 -0.00135 0.00000 -0.00618 -0.00616 2.09034 A8 2.09271 0.00049 0.00000 0.00202 0.00200 2.09471 A9 2.09392 0.00086 0.00000 0.00422 0.00420 2.09813 A10 2.09543 0.00057 0.00000 0.00278 0.00276 2.09820 A11 2.09409 -0.00081 0.00000 -0.00454 -0.00456 2.08953 A12 2.09365 0.00024 0.00000 0.00182 0.00180 2.09545 A13 2.09544 0.00057 0.00000 0.00278 0.00276 2.09820 A14 2.09365 0.00024 0.00000 0.00182 0.00181 2.09545 A15 2.09409 -0.00081 0.00000 -0.00454 -0.00456 2.08953 A16 2.09650 -0.00135 0.00000 -0.00618 -0.00616 2.09034 A17 2.09271 0.00049 0.00000 0.00202 0.00200 2.09471 A18 2.09393 0.00085 0.00000 0.00422 0.00420 2.09813 A19 1.98431 0.00011 0.00000 0.00153 0.00153 1.98584 A20 1.82826 0.00049 0.00000 0.00143 0.00146 1.82972 A21 1.98733 0.00009 0.00000 0.00326 0.00325 1.99058 A22 1.87566 -0.00060 0.00000 -0.00566 -0.00568 1.86998 A23 1.91114 0.00013 0.00000 0.00057 0.00056 1.91170 A24 1.86831 -0.00028 0.00000 -0.00199 -0.00199 1.86632 A25 1.98431 0.00011 0.00000 0.00153 0.00153 1.98584 A26 1.82827 0.00049 0.00000 0.00142 0.00145 1.82972 A27 1.98733 0.00009 0.00000 0.00326 0.00325 1.99058 A28 1.87566 -0.00060 0.00000 -0.00566 -0.00567 1.86998 A29 1.91114 0.00013 0.00000 0.00057 0.00056 1.91170 A30 1.86831 -0.00028 0.00000 -0.00199 -0.00199 1.86632 A31 1.66309 -0.00002 0.00000 0.00026 0.00024 1.66333 A32 1.92179 0.00023 0.00000 0.00258 0.00257 1.92436 A33 1.89976 -0.00030 0.00000 -0.00339 -0.00338 1.89638 A34 1.92178 0.00023 0.00000 0.00258 0.00258 1.92436 A35 1.89975 -0.00030 0.00000 -0.00338 -0.00337 1.89638 A36 2.10594 0.00012 0.00000 0.00107 0.00108 2.10702 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.11429 0.00037 0.00000 0.01890 0.01891 3.13320 D3 -3.11429 -0.00037 0.00000 -0.01890 -0.01891 -3.13320 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00046 -0.00014 0.00000 -0.00682 -0.00683 -0.00636 D6 3.13109 0.00002 0.00000 -0.00050 -0.00051 3.13058 D7 3.11248 0.00026 0.00000 0.01362 0.01365 3.12613 D8 -0.04007 0.00042 0.00000 0.01994 0.01996 -0.02011 D9 1.84420 -0.00018 0.00000 -0.00939 -0.00939 1.83480 D10 -0.19842 0.00019 0.00000 -0.00423 -0.00424 -0.20265 D11 -2.23371 0.00017 0.00000 -0.00441 -0.00442 -2.23813 D12 -1.26882 -0.00058 0.00000 -0.02923 -0.02921 -1.29802 D13 2.97175 -0.00021 0.00000 -0.02408 -0.02405 2.94770 D14 0.93646 -0.00023 0.00000 -0.02425 -0.02423 0.91222 D15 -0.00046 0.00014 0.00000 0.00682 0.00683 0.00636 D16 -3.13109 -0.00002 0.00000 0.00050 0.00051 -3.13058 D17 -3.11248 -0.00026 0.00000 -0.01362 -0.01365 -3.12613 D18 0.04007 -0.00042 0.00000 -0.01994 -0.01996 0.02011 D19 -1.84419 0.00018 0.00000 0.00939 0.00939 -1.83480 D20 0.19842 -0.00019 0.00000 0.00423 0.00424 0.20266 D21 2.23372 -0.00017 0.00000 0.00441 0.00442 2.23814 D22 1.26882 0.00058 0.00000 0.02923 0.02921 1.29803 D23 -2.97175 0.00021 0.00000 0.02408 0.02405 -2.94770 D24 -0.93645 0.00023 0.00000 0.02425 0.02423 -0.91222 D25 0.00046 -0.00014 0.00000 -0.00683 -0.00684 -0.00638 D26 3.13590 0.00010 0.00000 0.00339 0.00337 3.13928 D27 3.13108 0.00002 0.00000 -0.00052 -0.00052 3.13056 D28 -0.01666 0.00026 0.00000 0.00970 0.00969 -0.00697 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13544 0.00023 0.00000 0.01020 0.01023 -3.13752 D31 -3.13544 -0.00023 0.00000 -0.01020 -0.01023 3.13752 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00046 0.00014 0.00000 0.00683 0.00684 0.00638 D34 -3.13108 -0.00002 0.00000 0.00052 0.00052 -3.13056 D35 -3.13590 -0.00010 0.00000 -0.00339 -0.00337 -3.13928 D36 0.01666 -0.00026 0.00000 -0.00970 -0.00969 0.00697 D37 0.26578 -0.00021 0.00000 0.00613 0.00615 0.27193 D38 2.24984 0.00010 0.00000 0.00975 0.00976 2.25960 D39 -1.68878 0.00020 0.00000 0.01049 0.01050 -1.67828 D40 -1.85007 -0.00029 0.00000 0.00642 0.00643 -1.84364 D41 0.13399 0.00002 0.00000 0.01004 0.01004 0.14403 D42 2.47855 0.00012 0.00000 0.01078 0.01078 2.48933 D43 2.38149 0.00001 0.00000 0.00967 0.00967 2.39116 D44 -1.91764 0.00032 0.00000 0.01329 0.01328 -1.90435 D45 0.42693 0.00042 0.00000 0.01403 0.01403 0.44095 D46 -0.26578 0.00021 0.00000 -0.00613 -0.00614 -0.27193 D47 -2.24985 -0.00010 0.00000 -0.00975 -0.00975 -2.25960 D48 1.68878 -0.00020 0.00000 -0.01050 -0.01050 1.67828 D49 1.85007 0.00029 0.00000 -0.00642 -0.00643 1.84364 D50 -0.13399 -0.00002 0.00000 -0.01004 -0.01004 -0.14403 D51 -2.47855 -0.00012 0.00000 -0.01079 -0.01079 -2.48934 D52 -2.38149 -0.00001 0.00000 -0.00966 -0.00967 -2.39116 D53 1.91763 -0.00032 0.00000 -0.01328 -0.01328 1.90435 D54 -0.42693 -0.00042 0.00000 -0.01403 -0.01403 -0.44096 Item Value Threshold Converged? Maximum Force 0.029624 0.000450 NO RMS Force 0.004456 0.000300 NO Maximum Displacement 0.091498 0.001800 NO RMS Displacement 0.018326 0.001200 NO Predicted change in Energy=-2.141464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727963 -0.701931 -0.085970 2 6 0 0.727961 0.701934 -0.085935 3 6 0 1.930913 1.400511 0.038028 4 6 0 3.129604 0.699105 0.153777 5 6 0 3.129606 -0.699111 0.153742 6 6 0 1.930916 -1.400512 0.037957 7 6 0 -0.618009 -1.361845 -0.236092 8 6 0 -0.618012 1.361852 -0.236024 9 1 0 1.929964 2.487302 0.048375 10 1 0 4.064909 1.243158 0.247971 11 1 0 4.064912 -1.243166 0.247908 12 1 0 1.929970 -2.487304 0.048249 13 1 0 -0.791312 -1.789969 -1.228014 14 1 0 -0.791316 1.790024 -1.227927 15 16 0 -1.838841 -0.000002 -0.011468 16 8 0 -2.815162 0.000024 -1.120713 17 8 0 -2.294170 -0.000039 1.396266 18 1 0 -0.834091 2.112665 0.529154 19 1 0 -0.834084 -2.112695 0.529051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403865 0.000000 3 C 2.425433 1.396592 0.000000 4 C 2.790745 2.413578 1.393638 0.000000 5 C 2.413578 2.790747 2.420468 1.398216 0.000000 6 C 1.396592 2.425434 2.801022 2.420467 1.393638 7 C 1.506540 2.468474 3.768653 4.294661 3.825676 8 C 2.468474 1.506540 2.563907 3.825677 4.294662 9 H 3.410874 2.156476 1.086841 2.155897 3.406387 10 H 3.876866 3.397004 2.150064 1.086122 2.157795 11 H 3.397004 3.876868 3.403973 2.157796 1.086122 12 H 2.156477 3.410875 3.887828 3.406385 2.155896 13 H 2.190043 3.134026 4.380928 4.845454 4.298001 14 H 3.134025 2.190043 3.027357 4.298002 4.845454 15 S 2.662093 2.662092 4.021807 5.020110 5.020111 16 O 3.757282 3.757281 5.082250 6.119908 6.119909 17 O 3.438454 3.438454 4.653781 5.608021 5.608022 18 H 3.277246 2.192830 2.897173 4.224918 4.874208 19 H 2.192829 3.277244 4.497658 4.874205 4.224916 6 7 8 9 10 6 C 0.000000 7 C 2.563906 0.000000 8 C 3.768654 2.723697 0.000000 9 H 3.887828 4.624826 2.799947 0.000000 10 H 3.403971 5.380527 4.709362 2.479057 0.000000 11 H 2.150064 4.709361 5.380529 4.302814 2.486324 12 H 1.086841 2.799947 4.624827 4.974606 4.302812 13 H 3.027356 1.094182 3.308785 5.227768 5.912806 14 H 4.380928 3.308784 1.094183 3.085532 5.104924 15 S 4.021808 1.842689 1.842687 4.515989 6.038793 16 O 5.082251 2.732165 2.732163 5.483569 7.124187 17 O 4.653781 2.707143 2.707143 5.083993 6.580426 18 H 4.497660 3.564339 1.093576 2.830459 4.983503 19 H 2.897172 1.093576 3.564338 5.388041 5.944820 11 12 13 14 15 11 H 0.000000 12 H 2.479056 0.000000 13 H 5.104924 3.085531 0.000000 14 H 5.912806 5.227767 3.579993 0.000000 15 S 6.038794 4.515991 2.404431 2.404428 0.000000 16 O 7.124188 5.483571 2.703989 2.703987 1.477710 17 O 6.580427 5.083995 3.514154 3.514155 1.479540 18 H 5.944823 5.388044 4.280190 1.786970 2.401074 19 H 4.983501 2.830459 1.786969 4.280189 2.401077 16 17 18 19 16 O 0.000000 17 O 2.570334 0.000000 18 H 3.333160 2.710578 0.000000 19 H 3.333163 2.710578 4.225360 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 -0.719479 0.701932 -0.104657 2 6 0 -0.719478 -0.701933 -0.104657 3 6 0 -1.925730 -1.400512 -0.018559 4 6 0 -3.127465 -0.699108 0.059497 5 6 0 -3.127466 0.699108 0.059497 6 6 0 -1.925731 1.400511 -0.018560 7 6 0 0.630544 1.361849 -0.212408 8 6 0 0.630546 -1.361848 -0.212409 9 1 0 -1.925106 -2.487303 -0.008215 10 1 0 -4.065268 -1.243163 0.124251 11 1 0 -4.065269 1.243162 0.124250 12 1 0 -1.925109 2.487303 -0.008216 13 1 0 0.834920 1.789998 -1.198387 14 1 0 0.834921 -1.789995 -1.198389 15 16 0 1.843718 0.000000 0.050419 16 8 0 2.854400 0.000001 -1.027611 17 8 0 2.254603 0.000001 1.471761 18 1 0 0.822482 -2.112680 0.559161 19 1 0 0.822478 2.112680 0.559163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4922342 0.6599820 0.5908607 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 708.2794204347 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001177 0.000000 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245477566 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177522 -0.001132240 -0.000502206 2 6 -0.000177557 0.001131738 -0.000502130 3 6 0.000054850 -0.000050035 0.000513605 4 6 0.000476010 -0.000188886 0.000010363 5 6 0.000475947 0.000189168 0.000010370 6 6 0.000054505 0.000050116 0.000513587 7 6 -0.001058871 0.001199186 0.000550251 8 6 -0.001058559 -0.001198532 0.000550135 9 1 0.000020654 0.000003859 -0.000179059 10 1 0.000205124 -0.000069481 0.000079262 11 1 0.000205071 0.000069615 0.000079253 12 1 0.000020442 -0.000003867 -0.000179081 13 1 0.000068793 0.000025650 -0.000381301 14 1 0.000068803 -0.000025589 -0.000381128 15 16 -0.007589621 -0.000001079 0.002679598 16 8 0.005181256 -0.000000033 0.006320148 17 8 0.003003285 0.000000423 -0.008962742 18 1 0.000113770 0.000357677 -0.000109525 19 1 0.000113621 -0.000357689 -0.000109400 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962742 RMS 0.002015799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009451775 RMS 0.001212672 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.45D-03 DEPred=-2.14D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0407D-01 Trust test= 1.14D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00981 0.01253 0.01534 0.02081 Eigenvalues --- 0.02086 0.02088 0.02110 0.02114 0.02114 Eigenvalues --- 0.03145 0.04868 0.06029 0.06214 0.06510 Eigenvalues --- 0.07423 0.07828 0.07832 0.08178 0.09480 Eigenvalues --- 0.10477 0.12700 0.15999 0.16000 0.16000 Eigenvalues --- 0.16020 0.22000 0.22082 0.22241 0.22636 Eigenvalues --- 0.23313 0.23993 0.24651 0.29716 0.30704 Eigenvalues --- 0.32058 0.32441 0.32789 0.34382 0.34900 Eigenvalues --- 0.35161 0.35163 0.35204 0.39971 0.41503 Eigenvalues --- 0.44537 0.45627 0.45746 0.46860 0.61728 Eigenvalues --- 0.77925 RFO step: Lambda=-2.61131007D-04 EMin= 3.50695508D-03 Quartic linear search produced a step of 0.16392. Iteration 1 RMS(Cart)= 0.01832019 RMS(Int)= 0.00016867 Iteration 2 RMS(Cart)= 0.00021176 RMS(Int)= 0.00002822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65292 0.00062 -0.00019 0.00185 0.00167 2.65459 R2 2.63918 0.00063 -0.00166 0.00270 0.00103 2.64021 R3 2.84695 0.00034 -0.00283 0.00336 0.00054 2.84749 R4 2.63918 0.00063 -0.00166 0.00270 0.00104 2.64021 R5 2.84695 0.00034 -0.00283 0.00336 0.00054 2.84749 R6 2.63359 0.00063 -0.00142 0.00259 0.00118 2.63478 R7 2.05383 0.00000 -0.00005 0.00004 -0.00001 2.05382 R8 2.64225 -0.00019 0.00005 -0.00042 -0.00037 2.64188 R9 2.05247 0.00015 -0.00097 0.00116 0.00019 2.05267 R10 2.63359 0.00063 -0.00142 0.00260 0.00118 2.63478 R11 2.05247 0.00015 -0.00097 0.00116 0.00019 2.05267 R12 2.05383 0.00000 -0.00005 0.00004 -0.00001 2.05382 R13 2.06771 0.00032 -0.00435 0.00416 -0.00019 2.06751 R14 3.48218 -0.00054 -0.00342 -0.00068 -0.00412 3.47806 R15 2.06656 0.00015 -0.00669 0.00516 -0.00153 2.06503 R16 2.06771 0.00032 -0.00435 0.00415 -0.00019 2.06751 R17 3.48217 -0.00054 -0.00342 -0.00068 -0.00412 3.47806 R18 2.06656 0.00015 -0.00669 0.00516 -0.00153 2.06503 R19 2.79247 -0.00817 -0.00507 -0.00872 -0.01378 2.77869 R20 2.79593 -0.00945 -0.00629 -0.01015 -0.01645 2.77948 A1 2.09463 -0.00025 0.00055 -0.00127 -0.00071 2.09392 A2 2.02421 -0.00035 -0.00045 -0.00267 -0.00320 2.02101 A3 2.16432 0.00060 -0.00006 0.00396 0.00394 2.16825 A4 2.09463 -0.00025 0.00055 -0.00127 -0.00071 2.09392 A5 2.02421 -0.00035 -0.00045 -0.00268 -0.00320 2.02101 A6 2.16432 0.00060 -0.00006 0.00395 0.00394 2.16825 A7 2.09034 0.00032 -0.00101 0.00204 0.00102 2.09136 A8 2.09471 -0.00016 0.00033 -0.00086 -0.00053 2.09418 A9 2.09813 -0.00016 0.00069 -0.00117 -0.00048 2.09764 A10 2.09820 -0.00007 0.00045 -0.00076 -0.00030 2.09789 A11 2.08953 0.00021 -0.00075 0.00201 0.00125 2.09078 A12 2.09545 -0.00014 0.00030 -0.00124 -0.00095 2.09450 A13 2.09820 -0.00007 0.00045 -0.00076 -0.00030 2.09789 A14 2.09545 -0.00014 0.00030 -0.00124 -0.00095 2.09450 A15 2.08953 0.00021 -0.00075 0.00201 0.00125 2.09078 A16 2.09034 0.00032 -0.00101 0.00204 0.00102 2.09136 A17 2.09471 -0.00016 0.00033 -0.00086 -0.00053 2.09418 A18 2.09813 -0.00016 0.00069 -0.00117 -0.00048 2.09764 A19 1.98584 -0.00011 0.00025 -0.00102 -0.00074 1.98509 A20 1.82972 0.00035 0.00024 -0.00073 -0.00061 1.82911 A21 1.99058 -0.00021 0.00053 -0.00143 -0.00087 1.98971 A22 1.86998 -0.00006 -0.00093 0.00186 0.00096 1.87094 A23 1.91170 0.00002 0.00009 -0.00053 -0.00046 1.91124 A24 1.86632 0.00005 -0.00033 0.00236 0.00207 1.86839 A25 1.98584 -0.00011 0.00025 -0.00102 -0.00074 1.98509 A26 1.82972 0.00035 0.00024 -0.00073 -0.00061 1.82911 A27 1.99058 -0.00021 0.00053 -0.00143 -0.00087 1.98971 A28 1.86998 -0.00006 -0.00093 0.00186 0.00096 1.87094 A29 1.91170 0.00002 0.00009 -0.00053 -0.00046 1.91124 A30 1.86632 0.00005 -0.00033 0.00236 0.00207 1.86839 A31 1.66333 -0.00003 0.00004 -0.00337 -0.00348 1.65985 A32 1.92436 0.00004 0.00042 0.00089 0.00135 1.92570 A33 1.89638 0.00002 -0.00055 0.00070 0.00018 1.89655 A34 1.92436 0.00004 0.00042 0.00088 0.00134 1.92570 A35 1.89638 0.00002 -0.00055 0.00069 0.00017 1.89655 A36 2.10702 -0.00008 0.00018 -0.00044 -0.00029 2.10673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13320 0.00010 0.00310 0.00111 0.00421 3.13741 D3 -3.13320 -0.00010 -0.00310 -0.00111 -0.00421 -3.13741 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00636 0.00001 -0.00112 0.00202 0.00089 -0.00547 D6 3.13058 0.00005 -0.00008 0.00287 0.00278 3.13337 D7 3.12613 0.00011 0.00224 0.00318 0.00544 3.13157 D8 -0.02011 0.00015 0.00327 0.00404 0.00733 -0.01278 D9 1.83480 0.00003 -0.00154 -0.01780 -0.01935 1.81545 D10 -0.20265 -0.00006 -0.00069 -0.01907 -0.01974 -0.22240 D11 -2.23813 -0.00023 -0.00072 -0.02072 -0.02142 -2.25955 D12 -1.29802 -0.00006 -0.00479 -0.01893 -0.02373 -1.32176 D13 2.94770 -0.00015 -0.00394 -0.02020 -0.02412 2.92358 D14 0.91222 -0.00032 -0.00397 -0.02185 -0.02580 0.88642 D15 0.00636 -0.00001 0.00112 -0.00202 -0.00089 0.00547 D16 -3.13058 -0.00005 0.00008 -0.00287 -0.00278 -3.13337 D17 -3.12613 -0.00011 -0.00224 -0.00319 -0.00544 -3.13157 D18 0.02011 -0.00015 -0.00327 -0.00404 -0.00733 0.01278 D19 -1.83480 -0.00003 0.00154 0.01780 0.01935 -1.81545 D20 0.20266 0.00006 0.00069 0.01907 0.01974 0.22240 D21 2.23814 0.00023 0.00072 0.02072 0.02142 2.25955 D22 1.29803 0.00006 0.00479 0.01893 0.02373 1.32176 D23 -2.94770 0.00015 0.00394 0.02020 0.02412 -2.92358 D24 -0.91222 0.00032 0.00397 0.02185 0.02580 -0.88642 D25 -0.00638 0.00001 -0.00112 0.00202 0.00089 -0.00548 D26 3.13928 0.00002 0.00055 0.00051 0.00106 3.14034 D27 3.13056 0.00005 -0.00009 0.00288 0.00279 3.13335 D28 -0.00697 0.00007 0.00159 0.00137 0.00295 -0.00402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13752 0.00001 0.00168 -0.00152 0.00016 -3.13736 D31 3.13752 -0.00001 -0.00168 0.00152 -0.00016 3.13736 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00638 -0.00001 0.00112 -0.00202 -0.00089 0.00548 D34 -3.13056 -0.00005 0.00009 -0.00288 -0.00279 -3.13335 D35 -3.13928 -0.00002 -0.00055 -0.00051 -0.00106 -3.14034 D36 0.00697 -0.00007 -0.00159 -0.00137 -0.00295 0.00402 D37 0.27193 0.00012 0.00101 0.02572 0.02673 0.29866 D38 2.25960 0.00015 0.00160 0.02543 0.02701 2.28661 D39 -1.67828 0.00010 0.00172 0.02616 0.02789 -1.65039 D40 -1.84364 0.00009 0.00105 0.02637 0.02743 -1.81621 D41 0.14403 0.00013 0.00165 0.02607 0.02772 0.17175 D42 2.48933 0.00007 0.00177 0.02680 0.02860 2.51793 D43 2.39116 0.00008 0.00159 0.02486 0.02644 2.41760 D44 -1.90435 0.00012 0.00218 0.02456 0.02672 -1.87763 D45 0.44095 0.00006 0.00230 0.02529 0.02760 0.46855 D46 -0.27193 -0.00012 -0.00101 -0.02572 -0.02673 -0.29866 D47 -2.25960 -0.00015 -0.00160 -0.02543 -0.02701 -2.28661 D48 1.67828 -0.00010 -0.00172 -0.02616 -0.02789 1.65039 D49 1.84364 -0.00009 -0.00105 -0.02637 -0.02743 1.81621 D50 -0.14403 -0.00013 -0.00165 -0.02608 -0.02772 -0.17175 D51 -2.48934 -0.00007 -0.00177 -0.02680 -0.02859 -2.51793 D52 -2.39116 -0.00008 -0.00159 -0.02486 -0.02643 -2.41760 D53 1.90435 -0.00012 -0.00218 -0.02456 -0.02672 1.87763 D54 -0.44096 -0.00006 -0.00230 -0.02529 -0.02760 -0.46855 Item Value Threshold Converged? Maximum Force 0.009452 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.089633 0.001800 NO RMS Displacement 0.018306 0.001200 NO Predicted change in Energy=-2.027255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727276 -0.702372 -0.094810 2 6 0 0.727275 0.702375 -0.094775 3 6 0 1.930183 1.400364 0.038720 4 6 0 3.128566 0.699009 0.165019 5 6 0 3.128567 -0.699014 0.164984 6 6 0 1.930186 -1.400365 0.038650 7 6 0 -0.620487 -1.358074 -0.250088 8 6 0 -0.620490 1.358081 -0.250021 9 1 0 1.929624 2.487173 0.046477 10 1 0 4.063598 1.242217 0.267598 11 1 0 4.063601 -1.242225 0.267536 12 1 0 1.929630 -2.487175 0.046352 13 1 0 -0.798341 -1.768117 -1.248709 14 1 0 -0.798345 1.768174 -1.248622 15 16 0 -1.836242 -0.000004 0.004978 16 8 0 -2.835983 0.000023 -1.073282 17 8 0 -2.252932 -0.000039 1.415556 18 1 0 -0.831986 2.122749 0.501439 19 1 0 -0.831982 -2.122779 0.501334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404747 0.000000 3 C 2.426173 1.397140 0.000000 4 C 2.792413 2.415306 1.394263 0.000000 5 C 2.415306 2.792413 2.420631 1.398023 0.000000 6 C 1.397139 2.426172 2.800729 2.420631 1.394263 7 C 1.506825 2.466989 3.768064 4.296429 3.829106 8 C 2.466988 1.506825 2.567313 3.829106 4.296429 9 H 3.411569 2.156641 1.086837 2.156164 3.406361 10 H 3.878635 3.399088 2.151477 1.086224 2.157126 11 H 3.399088 3.878635 3.403983 2.157126 1.086224 12 H 2.156641 3.411568 3.887546 3.406361 2.156164 13 H 2.189704 3.124484 4.375111 4.848292 4.308378 14 H 3.124483 2.189704 3.039309 4.308378 4.848292 15 S 2.659869 2.659869 4.018473 5.016328 5.016328 16 O 3.761327 3.761326 5.090564 6.131705 6.131705 17 O 3.414106 3.414106 4.621175 5.568935 5.568935 18 H 3.281482 2.191855 2.892323 4.222107 4.874580 19 H 2.191855 3.281481 4.500678 4.874580 4.222107 6 7 8 9 10 6 C 0.000000 7 C 2.567312 0.000000 8 C 3.768064 2.716155 0.000000 9 H 3.887546 4.623521 2.804611 0.000000 10 H 3.403983 5.382394 4.714025 2.480454 0.000000 11 H 2.151477 4.714025 5.382394 4.302457 2.484443 12 H 1.086837 2.804611 4.623520 4.974348 4.302457 13 H 3.039309 1.094080 3.286659 5.217931 5.916059 14 H 4.375110 3.286659 1.094081 3.104200 5.119965 15 S 4.018473 1.840509 1.840509 4.513260 6.034914 16 O 5.090564 2.725894 2.725892 5.490973 7.137592 17 O 4.621176 2.698797 2.698796 5.055134 6.539080 18 H 4.500678 3.567304 1.092767 2.822461 4.979634 19 H 2.892323 1.092766 3.567303 5.393053 5.945127 11 12 13 14 15 11 H 0.000000 12 H 2.480454 0.000000 13 H 5.119965 3.104199 0.000000 14 H 5.916059 5.217930 3.536291 0.000000 15 S 6.034914 4.513260 2.403163 2.403163 0.000000 16 O 7.137592 5.490974 2.703531 2.703529 1.470417 17 O 6.539080 5.055135 3.512868 3.512868 1.470837 18 H 5.945127 5.393053 4.266497 1.785936 2.400226 19 H 4.979635 2.822462 1.785935 4.266496 2.400225 16 17 18 19 16 O 0.000000 17 O 2.556220 0.000000 18 H 3.316883 2.713103 0.000000 19 H 3.316884 2.713103 4.245528 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 -0.716974 0.702373 -0.119208 2 6 0 -0.716974 -0.702373 -0.119208 3 6 0 -1.923337 -1.400364 -0.021757 4 6 0 -3.124959 -0.699012 0.068671 5 6 0 -3.124959 0.699011 0.068671 6 6 0 -1.923337 1.400364 -0.021757 7 6 0 0.634830 1.358078 -0.234101 8 6 0 0.634830 -1.358077 -0.234102 9 1 0 -1.923010 -2.487174 -0.014014 10 1 0 -4.062641 -1.242222 0.143233 11 1 0 -4.062641 1.242221 0.143233 12 1 0 -1.923010 2.487174 -0.014014 13 1 0 0.842463 1.768146 -1.226947 14 1 0 0.842463 -1.768145 -1.226948 15 16 0 1.842414 0.000000 0.057168 16 8 0 2.873948 -0.000001 -0.990717 17 8 0 2.216742 0.000000 1.479574 18 1 0 0.823762 -2.122764 0.523326 19 1 0 0.823762 2.122764 0.523327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5009798 0.6617426 0.5922249 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.2636512751 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001566 0.000000 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245715555 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368458 -0.000553659 -0.000263605 2 6 0.000368340 0.000553724 -0.000263586 3 6 -0.000201523 -0.000111340 0.000312380 4 6 0.000019982 -0.000125048 -0.000071531 5 6 0.000020029 0.000125001 -0.000071524 6 6 -0.000201495 0.000111291 0.000312380 7 6 -0.000191190 0.000792836 0.000257056 8 6 -0.000191069 -0.000792540 0.000256918 9 1 0.000008393 0.000028062 -0.000021467 10 1 0.000048541 0.000042960 0.000040218 11 1 0.000048493 -0.000042955 0.000040214 12 1 0.000008419 -0.000028046 -0.000021458 13 1 0.000018601 -0.000035185 -0.000505272 14 1 0.000018615 0.000035095 -0.000505034 15 16 -0.000439516 0.000000331 -0.000232870 16 8 0.000107988 -0.000000146 0.000515428 17 8 0.000232500 -0.000000112 -0.000219735 18 1 -0.000021783 0.000768614 0.000220678 19 1 -0.000021783 -0.000768884 0.000220809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792836 RMS 0.000303895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694252 RMS 0.000152531 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-2.03D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.7956D-01 4.2840D-01 Trust test= 1.17D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00983 0.01240 0.01532 0.02086 Eigenvalues --- 0.02087 0.02089 0.02110 0.02113 0.02114 Eigenvalues --- 0.03143 0.04872 0.06015 0.06213 0.06529 Eigenvalues --- 0.07408 0.07779 0.07828 0.08139 0.09487 Eigenvalues --- 0.10476 0.12665 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.22000 0.22044 0.22467 0.22689 Eigenvalues --- 0.23284 0.23940 0.24647 0.29688 0.30704 Eigenvalues --- 0.32058 0.32533 0.32789 0.34806 0.34900 Eigenvalues --- 0.35162 0.35163 0.36505 0.39848 0.41501 Eigenvalues --- 0.44431 0.45627 0.45729 0.46845 0.68783 Eigenvalues --- 0.77877 RFO step: Lambda=-9.26999365D-05 EMin= 2.68105002D-03 Quartic linear search produced a step of 0.31518. Iteration 1 RMS(Cart)= 0.02502133 RMS(Int)= 0.00032018 Iteration 2 RMS(Cart)= 0.00039492 RMS(Int)= 0.00006659 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65459 0.00036 0.00053 0.00079 0.00132 2.65591 R2 2.64021 -0.00014 0.00033 -0.00095 -0.00064 2.63957 R3 2.84749 0.00018 0.00017 0.00026 0.00045 2.84793 R4 2.64021 -0.00014 0.00033 -0.00095 -0.00064 2.63957 R5 2.84749 0.00018 0.00017 0.00026 0.00045 2.84793 R6 2.63478 0.00007 0.00037 -0.00015 0.00024 2.63501 R7 2.05382 0.00003 0.00000 0.00009 0.00009 2.05391 R8 2.64188 -0.00005 -0.00012 0.00010 0.00001 2.64189 R9 2.05267 0.00007 0.00006 0.00003 0.00009 2.05275 R10 2.63478 0.00007 0.00037 -0.00015 0.00024 2.63501 R11 2.05267 0.00007 0.00006 0.00003 0.00009 2.05275 R12 2.05382 0.00003 0.00000 0.00009 0.00009 2.05391 R13 2.06751 0.00047 -0.00006 0.00098 0.00092 2.06843 R14 3.47806 0.00010 -0.00130 0.00015 -0.00117 3.47689 R15 2.06503 0.00069 -0.00048 0.00162 0.00114 2.06617 R16 2.06751 0.00047 -0.00006 0.00098 0.00092 2.06843 R17 3.47806 0.00010 -0.00130 0.00015 -0.00117 3.47689 R18 2.06503 0.00069 -0.00048 0.00162 0.00114 2.06617 R19 2.77869 -0.00045 -0.00434 0.00006 -0.00428 2.77441 R20 2.77948 -0.00028 -0.00518 0.00044 -0.00475 2.77473 A1 2.09392 -0.00003 -0.00022 0.00033 0.00012 2.09404 A2 2.02101 -0.00007 -0.00101 -0.00180 -0.00297 2.01803 A3 2.16825 0.00010 0.00124 0.00148 0.00286 2.17111 A4 2.09392 -0.00003 -0.00022 0.00033 0.00012 2.09404 A5 2.02101 -0.00007 -0.00101 -0.00180 -0.00297 2.01803 A6 2.16825 0.00010 0.00124 0.00148 0.00286 2.17111 A7 2.09136 0.00002 0.00032 -0.00064 -0.00035 2.09101 A8 2.09418 0.00000 -0.00017 0.00034 0.00019 2.09436 A9 2.09764 -0.00001 -0.00015 0.00030 0.00017 2.09781 A10 2.09789 0.00001 -0.00010 0.00030 0.00022 2.09811 A11 2.09078 -0.00002 0.00040 -0.00049 -0.00010 2.09068 A12 2.09450 0.00001 -0.00030 0.00018 -0.00013 2.09437 A13 2.09789 0.00001 -0.00010 0.00030 0.00022 2.09811 A14 2.09450 0.00001 -0.00030 0.00018 -0.00013 2.09437 A15 2.09078 -0.00002 0.00040 -0.00049 -0.00010 2.09068 A16 2.09136 0.00002 0.00032 -0.00064 -0.00035 2.09101 A17 2.09418 0.00000 -0.00017 0.00034 0.00019 2.09436 A18 2.09764 -0.00001 -0.00015 0.00030 0.00017 2.09781 A19 1.98509 -0.00004 -0.00023 -0.00058 -0.00075 1.98435 A20 1.82911 0.00006 -0.00019 -0.00276 -0.00322 1.82589 A21 1.98971 -0.00010 -0.00027 0.00048 0.00028 1.98999 A22 1.87094 0.00000 0.00030 0.00066 0.00103 1.87197 A23 1.91124 -0.00005 -0.00014 -0.00048 -0.00067 1.91057 A24 1.86839 0.00015 0.00065 0.00287 0.00362 1.87201 A25 1.98509 -0.00004 -0.00023 -0.00058 -0.00074 1.98435 A26 1.82911 0.00006 -0.00019 -0.00276 -0.00322 1.82589 A27 1.98971 -0.00010 -0.00027 0.00048 0.00028 1.98999 A28 1.87094 0.00000 0.00030 0.00066 0.00103 1.87197 A29 1.91124 -0.00005 -0.00014 -0.00048 -0.00067 1.91057 A30 1.86839 0.00015 0.00065 0.00287 0.00362 1.87201 A31 1.65985 0.00000 -0.00110 -0.00359 -0.00503 1.65482 A32 1.92570 0.00005 0.00042 0.00159 0.00211 1.92781 A33 1.89655 -0.00002 0.00006 -0.00033 -0.00020 1.89635 A34 1.92570 0.00005 0.00042 0.00159 0.00211 1.92781 A35 1.89655 -0.00002 0.00005 -0.00032 -0.00020 1.89635 A36 2.10673 -0.00004 -0.00009 0.00018 0.00002 2.10675 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13741 0.00005 0.00133 0.00310 0.00442 -3.14135 D3 -3.13741 -0.00005 -0.00133 -0.00310 -0.00442 3.14135 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00547 -0.00003 0.00028 -0.00210 -0.00183 -0.00730 D6 3.13337 -0.00001 0.00088 -0.00128 -0.00040 3.13296 D7 3.13157 0.00003 0.00171 0.00126 0.00299 3.13456 D8 -0.01278 0.00004 0.00231 0.00209 0.00441 -0.00837 D9 1.81545 -0.00002 -0.00610 -0.02280 -0.02892 1.78653 D10 -0.22240 -0.00004 -0.00622 -0.02157 -0.02776 -0.25016 D11 -2.25955 -0.00021 -0.00675 -0.02356 -0.03026 -2.28981 D12 -1.32176 -0.00008 -0.00748 -0.02604 -0.03355 -1.35531 D13 2.92358 -0.00010 -0.00760 -0.02482 -0.03240 2.89118 D14 0.88642 -0.00027 -0.00813 -0.02680 -0.03490 0.85153 D15 0.00547 0.00003 -0.00028 0.00210 0.00183 0.00730 D16 -3.13337 0.00001 -0.00088 0.00128 0.00040 -3.13296 D17 -3.13157 -0.00003 -0.00171 -0.00126 -0.00299 -3.13456 D18 0.01278 -0.00004 -0.00231 -0.00209 -0.00441 0.00837 D19 -1.81545 0.00002 0.00610 0.02280 0.02892 -1.78653 D20 0.22240 0.00004 0.00622 0.02157 0.02776 0.25016 D21 2.25955 0.00021 0.00675 0.02356 0.03026 2.28981 D22 1.32176 0.00008 0.00748 0.02604 0.03355 1.35531 D23 -2.92358 0.00010 0.00760 0.02482 0.03240 -2.89118 D24 -0.88642 0.00027 0.00813 0.02680 0.03489 -0.85153 D25 -0.00548 -0.00003 0.00028 -0.00211 -0.00183 -0.00732 D26 3.14034 0.00000 0.00033 0.00011 0.00044 3.14078 D27 3.13335 -0.00001 0.00088 -0.00128 -0.00041 3.13294 D28 -0.00402 0.00002 0.00093 0.00094 0.00187 -0.00215 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13736 0.00003 0.00005 0.00222 0.00228 -3.13508 D31 3.13736 -0.00003 -0.00005 -0.00222 -0.00228 3.13508 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00548 0.00003 -0.00028 0.00211 0.00183 0.00732 D34 -3.13335 0.00001 -0.00088 0.00128 0.00041 -3.13294 D35 -3.14034 0.00000 -0.00033 -0.00011 -0.00044 -3.14078 D36 0.00402 -0.00002 -0.00093 -0.00094 -0.00187 0.00215 D37 0.29866 0.00007 0.00842 0.02903 0.03744 0.33610 D38 2.28661 0.00013 0.00851 0.02960 0.03807 2.32468 D39 -1.65039 0.00009 0.00879 0.03089 0.03970 -1.61069 D40 -1.81621 0.00008 0.00865 0.03081 0.03948 -1.77673 D41 0.17175 0.00014 0.00874 0.03138 0.04010 0.21185 D42 2.51793 0.00011 0.00901 0.03267 0.04174 2.55967 D43 2.41760 0.00006 0.00833 0.02958 0.03788 2.45548 D44 -1.87763 0.00012 0.00842 0.03014 0.03851 -1.83912 D45 0.46855 0.00008 0.00870 0.03143 0.04014 0.50870 D46 -0.29866 -0.00007 -0.00842 -0.02903 -0.03744 -0.33610 D47 -2.28661 -0.00013 -0.00851 -0.02960 -0.03807 -2.32468 D48 1.65039 -0.00009 -0.00879 -0.03089 -0.03970 1.61068 D49 1.81621 -0.00008 -0.00865 -0.03081 -0.03948 1.77673 D50 -0.17175 -0.00014 -0.00874 -0.03137 -0.04010 -0.21185 D51 -2.51793 -0.00011 -0.00901 -0.03267 -0.04174 -2.55967 D52 -2.41760 -0.00006 -0.00833 -0.02958 -0.03788 -2.45548 D53 1.87763 -0.00012 -0.00842 -0.03014 -0.03851 1.83912 D54 -0.46855 -0.00008 -0.00870 -0.03144 -0.04014 -0.50870 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.113169 0.001800 NO RMS Displacement 0.025051 0.001200 NO Predicted change in Energy=-6.578314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727252 -0.702721 -0.105564 2 6 0 0.727250 0.702725 -0.105529 3 6 0 1.928259 1.400693 0.041010 4 6 0 3.125403 0.699012 0.178147 5 6 0 3.125404 -0.699017 0.178113 6 6 0 1.928262 -1.400694 0.040941 7 6 0 -0.621621 -1.354486 -0.269815 8 6 0 -0.621624 1.354495 -0.269748 9 1 0 1.927641 2.487547 0.049145 10 1 0 4.059322 1.242121 0.291326 11 1 0 4.059324 -1.242131 0.291265 12 1 0 1.927646 -2.487549 0.049022 13 1 0 -0.804875 -1.738149 -1.278428 14 1 0 -0.804878 1.738209 -1.278341 15 16 0 -1.830955 -0.000004 0.026971 16 8 0 -2.866865 0.000020 -1.013395 17 8 0 -2.196485 -0.000041 1.449070 18 1 0 -0.828372 2.140033 0.462125 19 1 0 -0.828368 -2.140061 0.462019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405445 0.000000 3 C 2.426572 1.396802 0.000000 4 C 2.792217 2.414875 1.394388 0.000000 5 C 2.414875 2.792217 2.420896 1.398029 0.000000 6 C 1.396802 2.426572 2.801388 2.420896 1.394388 7 C 1.507061 2.465473 3.766897 4.296244 3.830206 8 C 2.465473 1.507061 2.569165 3.830206 4.296244 9 H 3.412137 2.156492 1.086885 2.156417 3.406679 10 H 3.878482 3.398698 2.151565 1.086270 2.157090 11 H 3.398698 3.878482 3.404201 2.157090 1.086270 12 H 2.156492 3.412137 3.888251 3.406679 2.156417 13 H 2.189779 3.111424 4.366150 4.848551 4.318379 14 H 3.111425 2.189779 3.053628 4.318379 4.848551 15 S 2.656275 2.656276 4.011713 5.007691 5.007690 16 O 3.773019 3.773020 5.105572 6.149442 6.149442 17 O 3.385097 3.385098 4.578013 5.516014 5.516014 18 H 3.289907 2.192726 2.884957 4.217763 4.875779 19 H 2.192726 3.289907 4.507014 4.875779 4.217763 6 7 8 9 10 6 C 0.000000 7 C 2.569165 0.000000 8 C 3.766897 2.708981 0.000000 9 H 3.888250 4.621871 2.807891 0.000000 10 H 3.404201 5.382237 4.715791 2.480686 0.000000 11 H 2.151565 4.715791 5.382237 4.302696 2.484252 12 H 1.086885 2.807891 4.621871 4.975096 4.302696 13 H 3.053628 1.094568 3.258138 5.204383 5.916633 14 H 4.366151 3.258139 1.094568 3.128960 5.135212 15 S 4.011713 1.839889 1.839889 4.507267 6.025623 16 O 5.105572 2.725567 2.725568 5.504914 7.156618 17 O 4.578012 2.696161 2.696162 5.015606 6.482165 18 H 4.507014 3.576331 1.093368 2.808368 4.972421 19 H 2.884957 1.093368 3.576331 5.401926 5.946243 11 12 13 14 15 11 H 0.000000 12 H 2.480686 0.000000 13 H 5.135212 3.128961 0.000000 14 H 5.916634 5.204384 3.476358 0.000000 15 S 6.025622 4.507267 2.403758 2.403759 0.000000 16 O 7.156618 5.504913 2.709848 2.709850 1.468152 17 O 6.482164 5.015605 3.520915 3.520917 1.468325 18 H 5.946243 5.401926 4.250926 1.786404 2.402976 19 H 4.972421 2.808368 1.786404 4.250927 2.402975 16 17 18 19 16 O 0.000000 17 O 2.552086 0.000000 18 H 3.303373 2.725016 0.000000 19 H 3.303371 2.725014 4.280094 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 -0.714419 0.702722 -0.137818 2 6 0 -0.714419 -0.702723 -0.137817 3 6 0 -1.919032 -1.400694 -0.024682 4 6 0 -3.119521 -0.699014 0.079196 5 6 0 -3.119520 0.699015 0.079196 6 6 0 -1.919032 1.400694 -0.024683 7 6 0 0.638493 1.354490 -0.264555 8 6 0 0.638493 -1.354491 -0.264554 9 1 0 -1.918641 -2.487548 -0.016560 10 1 0 -4.056221 -1.242125 0.166400 11 1 0 -4.056221 1.242126 0.166399 12 1 0 -1.918640 2.487548 -0.016560 13 1 0 0.849668 1.738178 -1.267684 14 1 0 0.849667 -1.738180 -1.267683 15 16 0 1.839124 0.000000 0.065645 16 8 0 2.903508 0.000000 -0.945571 17 8 0 2.165047 0.000001 1.497341 18 1 0 0.824850 -2.140047 0.472755 19 1 0 0.824851 2.140047 0.472754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5027783 0.6638781 0.5941957 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 709.8380819746 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002160 0.000000 Ang= 0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245816139 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200303 -0.000171005 -0.000128380 2 6 0.000200239 0.000170987 -0.000128364 3 6 -0.000240085 -0.000008041 0.000088974 4 6 0.000093895 -0.000232144 0.000022415 5 6 0.000093980 0.000232156 0.000022438 6 6 -0.000240182 0.000008019 0.000088952 7 6 0.000134275 0.000172299 0.000378265 8 6 0.000134173 -0.000172240 0.000378260 9 1 0.000007224 -0.000005038 0.000046575 10 1 0.000029514 0.000025188 -0.000009255 11 1 0.000029485 -0.000025166 -0.000009258 12 1 0.000007225 0.000005052 0.000046576 13 1 -0.000066328 0.000115266 -0.000290737 14 1 -0.000066339 -0.000115328 -0.000290639 15 16 0.001701899 -0.000000106 -0.001289869 16 8 -0.001551002 0.000000116 -0.001158713 17 8 -0.000436103 0.000000051 0.002308314 18 1 -0.000016079 0.000403364 -0.000037789 19 1 -0.000016093 -0.000403429 -0.000037766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308314 RMS 0.000516037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344673 RMS 0.000301198 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-04 DEPred=-6.58D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 7.2048D-01 5.9897D-01 Trust test= 1.53D+00 RLast= 2.00D-01 DXMaxT set to 5.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00095 0.00987 0.01230 0.01531 0.02086 Eigenvalues --- 0.02089 0.02095 0.02110 0.02114 0.02120 Eigenvalues --- 0.03145 0.04885 0.06022 0.06220 0.06548 Eigenvalues --- 0.07374 0.07806 0.07819 0.08082 0.09497 Eigenvalues --- 0.10468 0.12610 0.16000 0.16000 0.16001 Eigenvalues --- 0.16039 0.21984 0.22001 0.22484 0.22716 Eigenvalues --- 0.23277 0.23857 0.24640 0.29649 0.30718 Eigenvalues --- 0.32058 0.32475 0.32789 0.34213 0.34900 Eigenvalues --- 0.35084 0.35163 0.35165 0.39902 0.41503 Eigenvalues --- 0.44498 0.45627 0.45706 0.47051 0.77821 Eigenvalues --- 1.09223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.55737100D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40643 -1.40643 Iteration 1 RMS(Cart)= 0.05390239 RMS(Int)= 0.00150708 Iteration 2 RMS(Cart)= 0.00183661 RMS(Int)= 0.00035212 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00035212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65591 0.00010 0.00186 0.00006 0.00194 2.65784 R2 2.63957 -0.00011 -0.00090 -0.00011 -0.00108 2.63849 R3 2.84793 0.00008 0.00063 0.00023 0.00093 2.84886 R4 2.63957 -0.00011 -0.00090 -0.00011 -0.00108 2.63849 R5 2.84793 0.00008 0.00063 0.00023 0.00093 2.84886 R6 2.63501 0.00013 0.00033 0.00081 0.00122 2.63623 R7 2.05391 0.00000 0.00013 -0.00010 0.00003 2.05394 R8 2.64189 -0.00015 0.00002 -0.00053 -0.00035 2.64154 R9 2.05275 0.00004 0.00012 0.00010 0.00022 2.05298 R10 2.63501 0.00013 0.00033 0.00081 0.00122 2.63623 R11 2.05275 0.00004 0.00012 0.00010 0.00022 2.05297 R12 2.05391 0.00000 0.00013 -0.00010 0.00003 2.05394 R13 2.06843 0.00024 0.00130 0.00027 0.00156 2.06999 R14 3.47689 0.00017 -0.00165 0.00023 -0.00155 3.47534 R15 2.06617 0.00027 0.00160 -0.00040 0.00120 2.06736 R16 2.06843 0.00024 0.00130 0.00027 0.00156 2.06999 R17 3.47689 0.00017 -0.00165 0.00023 -0.00155 3.47534 R18 2.06617 0.00027 0.00160 -0.00040 0.00120 2.06736 R19 2.77441 0.00192 -0.00602 0.00291 -0.00311 2.77130 R20 2.77473 0.00234 -0.00668 0.00351 -0.00316 2.77157 A1 2.09404 -0.00001 0.00017 0.00006 0.00035 2.09439 A2 2.01803 -0.00001 -0.00418 -0.00190 -0.00698 2.01106 A3 2.17111 0.00002 0.00402 0.00184 0.00661 2.17772 A4 2.09404 -0.00001 0.00017 0.00006 0.00035 2.09439 A5 2.01803 -0.00001 -0.00418 -0.00190 -0.00698 2.01106 A6 2.17111 0.00002 0.00402 0.00184 0.00660 2.17772 A7 2.09101 0.00002 -0.00050 -0.00004 -0.00071 2.09030 A8 2.09436 0.00001 0.00026 0.00015 0.00050 2.09487 A9 2.09781 -0.00002 0.00023 -0.00011 0.00021 2.09802 A10 2.09811 -0.00001 0.00031 -0.00002 0.00035 2.09846 A11 2.09068 0.00000 -0.00014 0.00019 0.00002 2.09070 A12 2.09437 0.00001 -0.00018 -0.00017 -0.00038 2.09399 A13 2.09811 -0.00001 0.00031 -0.00002 0.00035 2.09846 A14 2.09437 0.00001 -0.00018 -0.00017 -0.00038 2.09399 A15 2.09068 0.00000 -0.00014 0.00019 0.00002 2.09070 A16 2.09101 0.00002 -0.00050 -0.00004 -0.00071 2.09030 A17 2.09436 0.00001 0.00026 0.00015 0.00050 2.09487 A18 2.09781 -0.00002 0.00023 -0.00011 0.00021 2.09802 A19 1.98435 0.00002 -0.00105 0.00014 -0.00061 1.98374 A20 1.82589 0.00003 -0.00453 -0.00285 -0.00882 1.81707 A21 1.98999 -0.00004 0.00040 0.00190 0.00273 1.99272 A22 1.87197 -0.00011 0.00144 -0.00221 -0.00044 1.87152 A23 1.91057 -0.00002 -0.00094 0.00019 -0.00095 1.90962 A24 1.87201 0.00012 0.00509 0.00259 0.00821 1.88022 A25 1.98435 0.00002 -0.00105 0.00014 -0.00061 1.98374 A26 1.82589 0.00003 -0.00453 -0.00285 -0.00882 1.81707 A27 1.98999 -0.00004 0.00040 0.00190 0.00273 1.99272 A28 1.87197 -0.00011 0.00144 -0.00221 -0.00044 1.87152 A29 1.91057 -0.00002 -0.00094 0.00019 -0.00095 1.90962 A30 1.87201 0.00012 0.00509 0.00259 0.00821 1.88022 A31 1.65482 -0.00006 -0.00708 -0.00418 -0.01309 1.64173 A32 1.92781 0.00010 0.00297 0.00253 0.00603 1.93385 A33 1.89635 -0.00004 -0.00028 -0.00079 -0.00073 1.89563 A34 1.92781 0.00010 0.00297 0.00252 0.00603 1.93385 A35 1.89635 -0.00004 -0.00028 -0.00079 -0.00073 1.89562 A36 2.10675 -0.00006 0.00003 -0.00024 -0.00051 2.10624 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14135 0.00001 0.00622 0.00064 0.00687 -3.13448 D3 3.14135 -0.00001 -0.00622 -0.00064 -0.00687 3.13448 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00730 -0.00001 -0.00257 0.00001 -0.00259 -0.00989 D6 3.13296 -0.00003 -0.00057 -0.00148 -0.00208 3.13088 D7 3.13456 0.00000 0.00420 0.00071 0.00498 3.13954 D8 -0.00837 -0.00001 0.00621 -0.00078 0.00549 -0.00288 D9 1.78653 -0.00011 -0.04067 -0.02493 -0.06572 1.72081 D10 -0.25016 -0.00001 -0.03905 -0.02057 -0.05943 -0.30959 D11 -2.28981 -0.00015 -0.04256 -0.02288 -0.06520 -2.35501 D12 -1.35531 -0.00012 -0.04719 -0.02561 -0.07297 -1.42828 D13 2.89118 -0.00002 -0.04556 -0.02124 -0.06668 2.82450 D14 0.85153 -0.00017 -0.04908 -0.02355 -0.07244 0.77908 D15 0.00730 0.00001 0.00257 -0.00001 0.00259 0.00989 D16 -3.13296 0.00003 0.00057 0.00148 0.00208 -3.13088 D17 -3.13456 0.00000 -0.00421 -0.00071 -0.00498 -3.13954 D18 0.00837 0.00001 -0.00621 0.00078 -0.00549 0.00288 D19 -1.78653 0.00011 0.04067 0.02493 0.06572 -1.72081 D20 0.25016 0.00001 0.03904 0.02057 0.05943 0.30959 D21 2.28981 0.00015 0.04256 0.02288 0.06520 2.35501 D22 1.35531 0.00012 0.04719 0.02561 0.07297 1.42828 D23 -2.89118 0.00002 0.04556 0.02124 0.06668 -2.82451 D24 -0.85153 0.00017 0.04908 0.02356 0.07244 -0.77909 D25 -0.00732 -0.00001 -0.00258 0.00001 -0.00260 -0.00991 D26 3.14078 -0.00001 0.00062 -0.00066 -0.00005 3.14073 D27 3.13294 -0.00003 -0.00057 -0.00149 -0.00208 3.13086 D28 -0.00215 -0.00002 0.00263 -0.00215 0.00046 -0.00169 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13508 0.00000 0.00320 -0.00067 0.00255 -3.13253 D31 3.13508 0.00000 -0.00320 0.00067 -0.00255 3.13253 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00732 0.00001 0.00258 -0.00001 0.00260 0.00991 D34 -3.13294 0.00003 0.00057 0.00149 0.00208 -3.13086 D35 -3.14078 0.00001 -0.00062 0.00066 0.00005 -3.14073 D36 0.00215 0.00002 -0.00263 0.00215 -0.00046 0.00169 D37 0.33610 0.00000 0.05266 0.02764 0.08019 0.41629 D38 2.32468 0.00011 0.05354 0.02920 0.08250 2.40718 D39 -1.61069 0.00007 0.05584 0.03033 0.08627 -1.52442 D40 -1.77673 0.00001 0.05552 0.03005 0.08565 -1.69108 D41 0.21185 0.00012 0.05640 0.03161 0.08796 0.29981 D42 2.55967 0.00008 0.05870 0.03274 0.09173 2.65140 D43 2.45548 0.00003 0.05328 0.02963 0.08276 2.53825 D44 -1.83912 0.00014 0.05416 0.03119 0.08507 -1.75405 D45 0.50870 0.00011 0.05646 0.03232 0.08884 0.59754 D46 -0.33610 0.00000 -0.05266 -0.02764 -0.08019 -0.41629 D47 -2.32468 -0.00011 -0.05354 -0.02920 -0.08250 -2.40718 D48 1.61068 -0.00007 -0.05584 -0.03033 -0.08627 1.52442 D49 1.77673 -0.00001 -0.05552 -0.03005 -0.08565 1.69108 D50 -0.21185 -0.00012 -0.05640 -0.03161 -0.08796 -0.29981 D51 -2.55967 -0.00008 -0.05870 -0.03274 -0.09173 -2.65140 D52 -2.45548 -0.00003 -0.05328 -0.02963 -0.08276 -2.53825 D53 1.83912 -0.00014 -0.05416 -0.03119 -0.08507 1.75405 D54 -0.50870 -0.00011 -0.05646 -0.03231 -0.08884 -0.59754 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.245987 0.001800 NO RMS Displacement 0.054092 0.001200 NO Predicted change in Energy=-9.020734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727152 -0.703233 -0.126487 2 6 0 0.727151 0.703237 -0.126452 3 6 0 1.923926 1.401340 0.046273 4 6 0 3.118510 0.698917 0.206549 5 6 0 3.118511 -0.698924 0.206515 6 6 0 1.923929 -1.401342 0.046204 7 6 0 -0.624011 -1.345709 -0.311693 8 6 0 -0.624013 1.345720 -0.311626 9 1 0 1.923027 2.488193 0.056351 10 1 0 4.050037 1.241728 0.340164 11 1 0 4.050039 -1.241739 0.340103 12 1 0 1.923032 -2.488195 0.056229 13 1 0 -0.819973 -1.668675 -1.339885 14 1 0 -0.819977 1.668738 -1.339801 15 16 0 -1.816917 -0.000006 0.073323 16 8 0 -2.928520 0.000018 -0.883224 17 8 0 -2.072452 -0.000041 1.517541 18 1 0 -0.823868 2.174314 0.374179 19 1 0 -0.823865 -2.174338 0.374069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406469 0.000000 3 C 2.427209 1.396229 0.000000 4 C 2.792048 2.414438 1.395033 0.000000 5 C 2.414438 2.792047 2.421533 1.397841 0.000000 6 C 1.396228 2.427208 2.802682 2.421533 1.395033 7 C 1.507554 2.461327 3.763828 4.295991 3.833190 8 C 2.461327 1.507554 2.573554 3.833190 4.295990 9 H 3.413026 2.156294 1.086899 2.157138 3.407264 10 H 3.878427 3.398422 2.152253 1.086388 2.156787 11 H 3.398422 3.878427 3.404785 2.156787 1.086388 12 H 2.156294 3.413025 3.889548 3.407264 2.157139 13 H 2.190436 3.080905 4.344584 4.848567 4.340902 14 H 3.080907 2.190437 3.085727 4.340903 4.848568 15 S 2.647024 2.647025 3.994798 4.986450 4.986449 16 O 3.798835 3.798835 5.135553 6.184063 6.184063 17 O 3.321910 3.321910 4.483250 5.399382 5.399382 18 H 3.307054 2.195532 2.873219 4.212748 4.881185 19 H 2.195532 3.307054 4.521425 4.881186 4.212749 6 7 8 9 10 6 C 0.000000 7 C 2.573554 0.000000 8 C 3.763828 2.691430 0.000000 9 H 3.889548 4.617539 2.815682 0.000000 10 H 3.404786 5.382051 4.720422 2.481611 0.000000 11 H 2.152253 4.720423 5.382050 4.303149 2.483467 12 H 1.086899 2.815682 4.617539 4.976388 4.303149 13 H 3.085727 1.095394 3.190971 5.172338 5.916925 14 H 4.344586 3.190972 1.095394 3.185093 5.169299 15 S 3.994797 1.839070 1.839071 4.492060 6.002853 16 O 5.135553 2.729174 2.729174 5.532750 7.192967 17 O 4.483251 2.693493 2.693492 4.928512 6.357127 18 H 4.521424 3.591786 1.094000 2.782979 4.962441 19 H 2.873219 1.094001 3.591787 5.420845 5.951939 11 12 13 14 15 11 H 0.000000 12 H 2.481611 0.000000 13 H 5.169299 3.185094 0.000000 14 H 5.916926 5.172339 3.337414 0.000000 15 S 6.002853 4.492059 2.403229 2.403230 0.000000 16 O 7.192967 5.532750 2.727461 2.727461 1.466507 17 O 6.357127 4.928512 3.538069 3.538068 1.466651 18 H 5.951937 5.420843 4.207921 1.786994 2.409217 19 H 4.962442 2.782978 1.786995 4.207922 2.409216 16 17 18 19 16 O 0.000000 17 O 2.548829 0.000000 18 H 3.276917 2.755732 0.000000 19 H 3.276917 2.755734 4.348652 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 -0.708166 0.703235 -0.175808 2 6 0 -0.708166 -0.703235 -0.175808 3 6 0 -1.908644 -1.401341 -0.031046 4 6 0 -3.106639 -0.698921 0.101356 5 6 0 -3.106639 0.698921 0.101356 6 6 0 -1.908643 1.401341 -0.031046 7 6 0 0.646947 1.345715 -0.329450 8 6 0 0.646947 -1.345715 -0.329449 9 1 0 -1.907980 -2.488194 -0.020977 10 1 0 -4.041027 -1.241734 0.213205 11 1 0 -4.041027 1.241734 0.213206 12 1 0 -1.907980 2.488194 -0.020975 13 1 0 0.866825 1.668706 -1.352786 14 1 0 0.866826 -1.668708 -1.352785 15 16 0 1.830553 0.000001 0.083237 16 8 0 2.964152 0.000000 -0.847137 17 8 0 2.052351 -0.000001 1.533020 18 1 0 0.830760 -2.174326 0.360807 19 1 0 0.830761 2.174327 0.360805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5039369 0.6686129 0.5988913 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.8613202342 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004662 0.000000 Ang= -0.53 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245902206 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060362 0.000093373 -0.000192965 2 6 0.000060392 -0.000093111 -0.000192999 3 6 -0.000235686 0.000035100 -0.000092096 4 6 -0.000005335 -0.000248647 0.000054354 5 6 -0.000005310 0.000248595 0.000054364 6 6 -0.000235670 -0.000035147 -0.000092107 7 6 0.000569825 -0.000692741 0.000582779 8 6 0.000569715 0.000692246 0.000582853 9 1 0.000002288 -0.000026057 0.000084773 10 1 -0.000055729 0.000013077 -0.000050050 11 1 -0.000055716 -0.000013108 -0.000050048 12 1 0.000002343 0.000026050 0.000084779 13 1 -0.000120958 0.000246040 0.000049285 14 1 -0.000120909 -0.000246039 0.000049168 15 16 0.002884404 0.000000683 -0.002070030 16 8 -0.002627037 -0.000000077 -0.002180303 17 8 -0.000712285 -0.000000276 0.003857199 18 1 0.000012629 -0.000132401 -0.000239454 19 1 0.000012674 0.000132441 -0.000239503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857199 RMS 0.000864756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003922609 RMS 0.000505216 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.61D-05 DEPred=-9.02D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.0073D+00 1.2993D+00 Trust test= 9.54D-01 RLast= 4.33D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00119 0.00997 0.01236 0.01529 0.02086 Eigenvalues --- 0.02089 0.02095 0.02110 0.02114 0.02120 Eigenvalues --- 0.03153 0.04953 0.06063 0.06242 0.06589 Eigenvalues --- 0.07276 0.07741 0.07779 0.07936 0.09540 Eigenvalues --- 0.10509 0.12467 0.15999 0.16000 0.16000 Eigenvalues --- 0.16039 0.21837 0.22000 0.22446 0.22683 Eigenvalues --- 0.23235 0.23643 0.24626 0.29555 0.30712 Eigenvalues --- 0.32058 0.32484 0.32789 0.34226 0.34900 Eigenvalues --- 0.35092 0.35163 0.35166 0.39866 0.41505 Eigenvalues --- 0.44461 0.45627 0.45702 0.47064 0.77805 Eigenvalues --- 1.05817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.84381703D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24016 -1.56933 1.32917 Iteration 1 RMS(Cart)= 0.01963303 RMS(Int)= 0.00035994 Iteration 2 RMS(Cart)= 0.00024239 RMS(Int)= 0.00030460 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00003 -0.00129 0.00075 -0.00056 2.65729 R2 2.63849 -0.00027 0.00059 -0.00072 -0.00007 2.63842 R3 2.84886 -0.00019 -0.00037 -0.00031 -0.00075 2.84812 R4 2.63849 -0.00027 0.00059 -0.00072 -0.00007 2.63842 R5 2.84886 -0.00019 -0.00037 -0.00031 -0.00075 2.84812 R6 2.63623 -0.00003 -0.00002 -0.00028 -0.00037 2.63586 R7 2.05394 -0.00003 -0.00011 0.00004 -0.00007 2.05387 R8 2.64154 -0.00019 -0.00010 -0.00017 -0.00041 2.64113 R9 2.05298 -0.00005 -0.00006 -0.00005 -0.00011 2.05286 R10 2.63623 -0.00003 -0.00002 -0.00029 -0.00037 2.63586 R11 2.05297 -0.00005 -0.00006 -0.00005 -0.00011 2.05286 R12 2.05394 -0.00003 -0.00011 0.00004 -0.00007 2.05387 R13 2.06999 -0.00010 -0.00085 0.00052 -0.00033 2.06966 R14 3.47534 0.00026 0.00118 0.00082 0.00212 3.47745 R15 2.06736 -0.00025 -0.00122 0.00074 -0.00049 2.06687 R16 2.06999 -0.00010 -0.00085 0.00052 -0.00033 2.06966 R17 3.47534 0.00026 0.00118 0.00082 0.00211 3.47746 R18 2.06736 -0.00025 -0.00122 0.00073 -0.00049 2.06687 R19 2.77130 0.00341 0.00494 0.00050 0.00544 2.77674 R20 2.77157 0.00392 0.00555 0.00073 0.00628 2.77785 A1 2.09439 0.00005 -0.00008 0.00010 -0.00008 2.09431 A2 2.01106 0.00009 0.00228 0.00019 0.00324 2.01430 A3 2.17772 -0.00014 -0.00222 -0.00032 -0.00317 2.17455 A4 2.09439 0.00004 -0.00008 0.00010 -0.00008 2.09431 A5 2.01106 0.00009 0.00228 0.00019 0.00324 2.01430 A6 2.17772 -0.00014 -0.00222 -0.00032 -0.00317 2.17455 A7 2.09030 -0.00007 0.00030 -0.00033 0.00012 2.09042 A8 2.09487 0.00005 -0.00013 0.00020 0.00000 2.09487 A9 2.09802 0.00002 -0.00017 0.00013 -0.00012 2.09790 A10 2.09846 0.00003 -0.00021 0.00021 -0.00005 2.09841 A11 2.09070 -0.00006 0.00014 -0.00043 -0.00027 2.09043 A12 2.09399 0.00003 0.00008 0.00021 0.00032 2.09431 A13 2.09846 0.00003 -0.00021 0.00021 -0.00005 2.09841 A14 2.09399 0.00003 0.00008 0.00021 0.00032 2.09431 A15 2.09070 -0.00006 0.00014 -0.00043 -0.00027 2.09043 A16 2.09030 -0.00007 0.00030 -0.00033 0.00012 2.09042 A17 2.09487 0.00005 -0.00013 0.00020 0.00000 2.09487 A18 2.09802 0.00002 -0.00017 0.00013 -0.00012 2.09790 A19 1.98374 0.00000 0.00084 -0.00168 -0.00111 1.98263 A20 1.81707 -0.00002 0.00216 0.00024 0.00364 1.82071 A21 1.99272 0.00011 0.00028 0.00113 0.00103 1.99375 A22 1.87152 -0.00020 -0.00147 -0.00181 -0.00355 1.86797 A23 1.90962 0.00002 0.00066 -0.00010 0.00074 1.91036 A24 1.88022 0.00008 -0.00284 0.00229 -0.00101 1.87921 A25 1.98374 0.00000 0.00084 -0.00168 -0.00111 1.98263 A26 1.81707 -0.00002 0.00216 0.00024 0.00364 1.82071 A27 1.99272 0.00011 0.00028 0.00113 0.00103 1.99375 A28 1.87152 -0.00020 -0.00147 -0.00181 -0.00355 1.86797 A29 1.90962 0.00002 0.00066 -0.00010 0.00074 1.91036 A30 1.88022 0.00008 -0.00284 0.00228 -0.00101 1.87920 A31 1.64173 -0.00005 0.00355 0.00011 0.00524 1.64698 A32 1.93385 0.00008 -0.00136 -0.00007 -0.00189 1.93196 A33 1.89563 -0.00004 0.00009 0.00022 0.00001 1.89563 A34 1.93385 0.00008 -0.00136 -0.00007 -0.00189 1.93196 A35 1.89562 -0.00004 0.00009 0.00023 0.00001 1.89564 A36 2.10624 -0.00004 -0.00016 -0.00031 -0.00020 2.10604 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13448 0.00000 -0.00423 0.00498 0.00076 -3.13372 D3 3.13448 0.00000 0.00423 -0.00498 -0.00076 3.13373 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00989 -0.00001 0.00181 -0.00241 -0.00058 -0.01047 D6 3.13088 -0.00003 0.00004 -0.00174 -0.00168 3.12921 D7 3.13954 -0.00001 -0.00278 0.00307 0.00022 3.13976 D8 -0.00288 -0.00004 -0.00455 0.00374 -0.00087 -0.00375 D9 1.72081 -0.00016 0.02265 -0.00173 0.02103 1.74184 D10 -0.30959 0.00010 0.02263 0.00114 0.02361 -0.28598 D11 -2.35501 -0.00003 0.02457 -0.00236 0.02199 -2.33302 D12 -1.42828 -0.00016 0.02707 -0.00697 0.02025 -1.40803 D13 2.82450 0.00010 0.02705 -0.00411 0.02283 2.84734 D14 0.77908 -0.00003 0.02898 -0.00761 0.02121 0.80030 D15 0.00989 0.00001 -0.00181 0.00241 0.00058 0.01047 D16 -3.13088 0.00003 -0.00004 0.00174 0.00168 -3.12921 D17 -3.13954 0.00001 0.00278 -0.00307 -0.00022 -3.13976 D18 0.00288 0.00004 0.00455 -0.00374 0.00087 0.00375 D19 -1.72081 0.00016 -0.02265 0.00172 -0.02103 -1.74184 D20 0.30959 -0.00010 -0.02263 -0.00113 -0.02361 0.28598 D21 2.35501 0.00003 -0.02456 0.00236 -0.02199 2.33302 D22 1.42828 0.00016 -0.02707 0.00697 -0.02025 1.40803 D23 -2.82451 -0.00010 -0.02705 0.00411 -0.02283 -2.84734 D24 -0.77909 0.00003 -0.02898 0.00761 -0.02121 -0.80030 D25 -0.00991 -0.00001 0.00181 -0.00242 -0.00058 -0.01049 D26 3.14073 -0.00002 -0.00060 -0.00054 -0.00113 3.13960 D27 3.13086 -0.00003 0.00004 -0.00174 -0.00168 3.12918 D28 -0.00169 -0.00005 -0.00237 0.00014 -0.00223 -0.00391 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13253 -0.00001 -0.00241 0.00189 -0.00054 -3.13307 D31 3.13253 0.00001 0.00241 -0.00189 0.00054 3.13307 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00991 0.00001 -0.00181 0.00242 0.00058 0.01049 D34 -3.13086 0.00003 -0.00004 0.00175 0.00168 -3.12918 D35 -3.14073 0.00002 0.00060 0.00054 0.00113 -3.13960 D36 0.00169 0.00005 0.00237 -0.00014 0.00223 0.00391 D37 0.41629 -0.00017 -0.03051 -0.00158 -0.03201 0.38429 D38 2.40718 -0.00008 -0.03079 -0.00162 -0.03220 2.37497 D39 -1.52442 -0.00010 -0.03205 -0.00192 -0.03407 -1.55848 D40 -1.69108 -0.00006 -0.03190 0.00109 -0.03089 -1.72197 D41 0.29981 0.00003 -0.03218 0.00105 -0.03109 0.26872 D42 2.65140 0.00001 -0.03345 0.00075 -0.03295 2.61845 D43 2.53825 -0.00002 -0.03048 0.00098 -0.02938 2.50887 D44 -1.75405 0.00007 -0.03076 0.00094 -0.02957 -1.78363 D45 0.59754 0.00004 -0.03202 0.00064 -0.03144 0.56610 D46 -0.41629 0.00017 0.03051 0.00158 0.03201 -0.38429 D47 -2.40718 0.00008 0.03079 0.00163 0.03221 -2.37497 D48 1.52442 0.00010 0.03206 0.00191 0.03406 1.55848 D49 1.69108 0.00006 0.03190 -0.00109 0.03089 1.72197 D50 -0.29981 -0.00003 0.03218 -0.00104 0.03109 -0.26872 D51 -2.65140 -0.00001 0.03345 -0.00076 0.03295 -2.61845 D52 -2.53825 0.00002 0.03048 -0.00098 0.02938 -2.50887 D53 1.75405 -0.00007 0.03075 -0.00093 0.02958 1.78363 D54 -0.59754 -0.00004 0.03202 -0.00064 0.03143 -0.56610 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.094888 0.001800 NO RMS Displacement 0.019637 0.001200 NO Predicted change in Energy=-6.446985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727770 -0.703085 -0.120622 2 6 0 0.727769 0.703090 -0.120587 3 6 0 1.925692 1.401079 0.044181 4 6 0 3.121267 0.698810 0.195800 5 6 0 3.121268 -0.698817 0.195766 6 6 0 1.925694 -1.401080 0.044111 7 6 0 -0.622301 -1.349812 -0.295502 8 6 0 -0.622303 1.349823 -0.295435 9 1 0 1.924739 2.487878 0.055839 10 1 0 4.053580 1.241890 0.322139 11 1 0 4.053582 -1.241901 0.322078 12 1 0 1.924743 -2.487880 0.055716 13 1 0 -0.815281 -1.692213 -1.317765 14 1 0 -0.815283 1.692275 -1.317681 15 16 0 -1.822543 -0.000004 0.056259 16 8 0 -2.908639 0.000017 -0.933437 17 8 0 -2.119978 -0.000043 1.495827 18 1 0 -0.824031 2.164525 0.405877 19 1 0 -0.824027 -2.164550 0.405770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406175 0.000000 3 C 2.426867 1.396194 0.000000 4 C 2.791820 2.414322 1.394837 0.000000 5 C 2.414322 2.791820 2.421145 1.397627 0.000000 6 C 1.396194 2.426867 2.802160 2.421145 1.394837 7 C 1.507159 2.463268 3.764977 4.295641 3.831377 8 C 2.463268 1.507159 2.571040 3.831377 4.295641 9 H 3.412641 2.156231 1.086862 2.156857 3.406800 10 H 3.878141 3.398137 2.151862 1.086327 2.156738 11 H 3.398137 3.878141 3.404481 2.156738 1.086327 12 H 2.156231 3.412641 3.888976 3.406799 2.156857 13 H 2.189185 3.090585 4.351584 4.848121 4.332900 14 H 3.090585 2.189185 3.074477 4.332900 4.848121 15 S 2.651360 2.651360 4.001556 4.994905 4.994905 16 O 3.791898 3.791899 5.127326 6.174403 6.174402 17 O 3.349156 3.349158 4.520826 5.445100 5.445100 18 H 3.302798 2.195687 2.876570 4.214004 4.879371 19 H 2.195687 3.302799 4.517235 4.879371 4.214004 6 7 8 9 10 6 C 0.000000 7 C 2.571040 0.000000 8 C 3.764977 2.699635 0.000000 9 H 3.888976 4.619385 2.811759 0.000000 10 H 3.404481 5.381660 4.717726 2.481001 0.000000 11 H 2.151862 4.717725 5.381660 4.302803 2.483792 12 H 1.086862 2.811759 4.619385 4.975758 4.302803 13 H 3.074477 1.095218 3.215024 5.183402 5.916422 14 H 4.351584 3.215025 1.095218 3.166586 5.157295 15 S 4.001556 1.840190 1.840190 4.497965 6.011807 16 O 5.127324 2.730630 2.730633 5.525365 7.182703 17 O 4.520824 2.696994 2.696997 4.962163 6.405683 18 H 4.517235 3.589316 1.093742 2.789771 4.964812 19 H 2.876569 1.093743 3.589317 5.415095 5.949948 11 12 13 14 15 11 H 0.000000 12 H 2.481001 0.000000 13 H 5.157295 3.166586 0.000000 14 H 5.916422 5.183402 3.384487 0.000000 15 S 6.011807 4.497964 2.401268 2.401269 0.000000 16 O 7.182702 5.525363 2.719098 2.719102 1.469388 17 O 6.405681 4.962159 3.532984 3.532987 1.469975 18 H 5.949948 5.415094 4.224387 1.787107 2.409242 19 H 4.964812 2.789771 1.787107 4.224388 2.409242 16 17 18 19 16 O 0.000000 17 O 2.554077 0.000000 18 H 3.290053 2.748241 0.000000 19 H 3.290050 2.748237 4.329075 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 -0.711226 0.703087 -0.163527 2 6 0 -0.711227 -0.703088 -0.163527 3 6 0 -1.912875 -1.401080 -0.028593 4 6 0 -3.111847 -0.698812 0.093288 5 6 0 -3.111847 0.698814 0.093288 6 6 0 -1.912874 1.401080 -0.028594 7 6 0 0.642774 1.349817 -0.304790 8 6 0 0.642773 -1.349818 -0.304789 9 1 0 -1.912213 -2.487879 -0.016941 10 1 0 -4.047013 -1.241894 0.196409 11 1 0 -4.047012 1.241897 0.196408 12 1 0 -1.912211 2.487879 -0.016943 13 1 0 0.861096 1.692242 -1.321934 14 1 0 0.861094 -1.692245 -1.321933 15 16 0 1.833904 -0.000001 0.076653 16 8 0 2.944257 0.000001 -0.885749 17 8 0 2.095476 0.000002 1.523168 18 1 0 0.827011 -2.164538 0.401299 19 1 0 0.827013 2.164537 0.401297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5010201 0.6663825 0.5968289 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.1807570385 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001734 0.000000 Ang= 0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245917808 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045340 0.000003073 0.000211888 2 6 -0.000045310 -0.000003286 0.000211938 3 6 -0.000070044 0.000015037 -0.000044801 4 6 0.000067778 -0.000037071 0.000014768 5 6 0.000067796 0.000037088 0.000014789 6 6 -0.000070057 -0.000014997 -0.000044807 7 6 0.000103489 0.000001316 -0.000234406 8 6 0.000103299 -0.000001121 -0.000234271 9 1 0.000001669 -0.000002302 0.000009699 10 1 -0.000004411 0.000005785 -0.000005231 11 1 -0.000004399 -0.000005771 -0.000005231 12 1 0.000001649 0.000002313 0.000009691 13 1 -0.000046121 0.000019384 0.000009383 14 1 -0.000046210 -0.000019401 0.000009365 15 16 0.000275579 -0.000000868 0.000053304 16 8 -0.000228502 0.000000323 -0.000171401 17 8 -0.000075681 0.000000355 0.000397088 18 1 0.000007425 -0.000073990 -0.000100872 19 1 0.000007389 0.000074132 -0.000100894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397088 RMS 0.000103668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404582 RMS 0.000061525 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.56D-05 DEPred=-6.45D-06 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.6941D+00 4.6362D-01 Trust test= 2.42D+00 RLast= 1.55D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00993 0.01291 0.01530 0.02083 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02115 Eigenvalues --- 0.03149 0.04783 0.05994 0.06237 0.06762 Eigenvalues --- 0.07312 0.07667 0.07767 0.07995 0.09513 Eigenvalues --- 0.10488 0.12525 0.15995 0.15999 0.16000 Eigenvalues --- 0.16029 0.21899 0.22000 0.22098 0.22635 Eigenvalues --- 0.23261 0.23732 0.24629 0.29595 0.30616 Eigenvalues --- 0.32058 0.32431 0.32789 0.34486 0.34900 Eigenvalues --- 0.35163 0.35163 0.35188 0.39940 0.41504 Eigenvalues --- 0.44471 0.45496 0.45627 0.47071 0.60021 Eigenvalues --- 0.77926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.72304989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82827 0.63070 -1.13327 0.67430 Iteration 1 RMS(Cart)= 0.01150594 RMS(Int)= 0.00012845 Iteration 2 RMS(Cart)= 0.00008323 RMS(Int)= 0.00011028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65729 -0.00006 0.00009 0.00013 0.00021 2.65750 R2 2.63842 -0.00001 -0.00006 -0.00033 -0.00036 2.63806 R3 2.84812 -0.00005 0.00025 -0.00041 -0.00018 2.84794 R4 2.63842 -0.00001 -0.00006 -0.00033 -0.00036 2.63806 R5 2.84812 -0.00005 0.00025 -0.00041 -0.00018 2.84794 R6 2.63586 0.00007 0.00046 -0.00012 0.00032 2.63618 R7 2.05387 0.00000 -0.00004 0.00002 -0.00002 2.05385 R8 2.64113 -0.00001 -0.00010 0.00001 -0.00014 2.64099 R9 2.05286 0.00000 0.00006 -0.00007 -0.00001 2.05285 R10 2.63586 0.00007 0.00047 -0.00012 0.00032 2.63618 R11 2.05286 0.00000 0.00006 -0.00007 -0.00001 2.05285 R12 2.05387 0.00000 -0.00004 0.00002 -0.00002 2.05385 R13 2.06966 -0.00001 0.00015 -0.00003 0.00013 2.06979 R14 3.47745 0.00001 -0.00028 0.00026 0.00002 3.47747 R15 2.06687 -0.00012 -0.00013 -0.00027 -0.00040 2.06647 R16 2.06966 -0.00001 0.00015 -0.00003 0.00013 2.06979 R17 3.47746 0.00001 -0.00028 0.00026 0.00002 3.47747 R18 2.06687 -0.00012 -0.00013 -0.00027 -0.00040 2.06647 R19 2.77674 0.00028 0.00052 -0.00004 0.00048 2.77722 R20 2.77785 0.00040 0.00067 0.00004 0.00071 2.77856 A1 2.09431 0.00001 0.00009 0.00011 0.00016 2.09447 A2 2.01430 -0.00001 -0.00175 -0.00002 -0.00149 2.01281 A3 2.17455 0.00000 0.00165 -0.00009 0.00133 2.17588 A4 2.09431 0.00001 0.00009 0.00011 0.00016 2.09447 A5 2.01430 -0.00001 -0.00175 -0.00002 -0.00149 2.01281 A6 2.17455 0.00000 0.00165 -0.00009 0.00133 2.17588 A7 2.09042 0.00001 -0.00011 -0.00020 -0.00025 2.09016 A8 2.09487 0.00000 0.00010 0.00011 0.00019 2.09505 A9 2.09790 -0.00001 0.00001 0.00009 0.00007 2.09797 A10 2.09841 -0.00002 0.00002 0.00009 0.00009 2.09850 A11 2.09043 0.00000 0.00012 -0.00024 -0.00011 2.09032 A12 2.09431 0.00002 -0.00014 0.00015 0.00002 2.09433 A13 2.09841 -0.00002 0.00002 0.00009 0.00009 2.09850 A14 2.09431 0.00002 -0.00014 0.00015 0.00002 2.09433 A15 2.09043 0.00000 0.00012 -0.00024 -0.00011 2.09032 A16 2.09042 0.00001 -0.00011 -0.00020 -0.00025 2.09016 A17 2.09487 0.00000 0.00010 0.00011 0.00019 2.09505 A18 2.09790 -0.00001 0.00001 0.00009 0.00007 2.09797 A19 1.98263 0.00007 0.00041 0.00015 0.00045 1.98308 A20 1.82071 0.00001 -0.00250 -0.00007 -0.00213 1.81858 A21 1.99375 -0.00004 0.00089 0.00009 0.00084 1.99460 A22 1.86797 0.00000 -0.00028 -0.00042 -0.00081 1.86716 A23 1.91036 -0.00001 -0.00011 0.00007 0.00003 1.91039 A24 1.87921 -0.00004 0.00150 0.00014 0.00148 1.88068 A25 1.98263 0.00007 0.00041 0.00015 0.00045 1.98308 A26 1.82071 0.00001 -0.00250 -0.00007 -0.00213 1.81858 A27 1.99375 -0.00004 0.00089 0.00009 0.00084 1.99460 A28 1.86797 0.00000 -0.00029 -0.00043 -0.00081 1.86716 A29 1.91036 -0.00001 -0.00011 0.00007 0.00003 1.91039 A30 1.87920 -0.00004 0.00150 0.00014 0.00148 1.88068 A31 1.64698 -0.00007 -0.00351 -0.00029 -0.00323 1.64375 A32 1.93196 -0.00001 0.00167 -0.00059 0.00092 1.93287 A33 1.89563 0.00006 -0.00020 0.00070 0.00038 1.89602 A34 1.93196 -0.00001 0.00167 -0.00059 0.00091 1.93287 A35 1.89564 0.00006 -0.00020 0.00070 0.00038 1.89602 A36 2.10604 -0.00002 -0.00022 0.00003 -0.00009 2.10595 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13372 -0.00004 0.00004 -0.00014 -0.00011 -3.13383 D3 3.13373 0.00004 -0.00004 0.00014 0.00011 3.13383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01047 0.00001 0.00014 -0.00031 -0.00016 -0.01062 D6 3.12921 0.00001 -0.00039 0.00008 -0.00031 3.12890 D7 3.13976 -0.00003 0.00023 -0.00047 -0.00026 3.13950 D8 -0.00375 -0.00004 -0.00031 -0.00008 -0.00041 -0.00416 D9 1.74184 -0.00006 -0.01428 -0.00111 -0.01536 1.72648 D10 -0.28598 -0.00009 -0.01261 -0.00063 -0.01331 -0.29929 D11 -2.33302 -0.00004 -0.01330 -0.00080 -0.01418 -2.34720 D12 -1.40803 -0.00001 -0.01434 -0.00096 -0.01525 -1.42328 D13 2.84734 -0.00005 -0.01268 -0.00048 -0.01320 2.83413 D14 0.80030 0.00001 -0.01336 -0.00065 -0.01407 0.78623 D15 0.01047 -0.00001 -0.00014 0.00031 0.00016 0.01062 D16 -3.12921 -0.00001 0.00039 -0.00008 0.00031 -3.12890 D17 -3.13976 0.00003 -0.00023 0.00047 0.00026 -3.13950 D18 0.00375 0.00004 0.00031 0.00008 0.00041 0.00416 D19 -1.74184 0.00006 0.01428 0.00111 0.01536 -1.72648 D20 0.28598 0.00009 0.01261 0.00063 0.01331 0.29929 D21 2.33302 0.00004 0.01330 0.00080 0.01418 2.34720 D22 1.40803 0.00001 0.01434 0.00096 0.01525 1.42328 D23 -2.84734 0.00005 0.01268 0.00048 0.01320 -2.83413 D24 -0.80030 -0.00001 0.01336 0.00065 0.01407 -0.78623 D25 -0.01049 0.00001 0.00014 -0.00031 -0.00016 -0.01065 D26 3.13960 0.00000 -0.00013 -0.00006 -0.00018 3.13942 D27 3.12918 0.00001 -0.00039 0.00008 -0.00031 3.12887 D28 -0.00391 0.00000 -0.00066 0.00033 -0.00033 -0.00424 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13307 -0.00001 -0.00027 0.00026 -0.00002 -3.13310 D31 3.13307 0.00001 0.00027 -0.00026 0.00002 3.13310 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01049 -0.00001 -0.00014 0.00031 0.00016 0.01065 D34 -3.12918 -0.00001 0.00039 -0.00008 0.00031 -3.12887 D35 -3.13960 0.00000 0.00013 0.00006 0.00018 -3.13942 D36 0.00391 0.00000 0.00066 -0.00033 0.00033 0.00424 D37 0.38429 0.00011 0.01705 0.00081 0.01790 0.40218 D38 2.37497 0.00006 0.01772 -0.00012 0.01769 2.39266 D39 -1.55848 0.00007 0.01867 0.00003 0.01867 -1.53981 D40 -1.72197 0.00003 0.01800 0.00088 0.01884 -1.70313 D41 0.26872 -0.00002 0.01867 -0.00005 0.01863 0.28735 D42 2.61845 -0.00001 0.01962 0.00010 0.01961 2.63806 D43 2.50887 0.00006 0.01749 0.00094 0.01847 2.52734 D44 -1.78363 0.00001 0.01815 0.00002 0.01826 -1.76537 D45 0.56610 0.00001 0.01911 0.00016 0.01925 0.58535 D46 -0.38429 -0.00011 -0.01705 -0.00081 -0.01790 -0.40218 D47 -2.37497 -0.00006 -0.01772 0.00012 -0.01769 -2.39266 D48 1.55848 -0.00007 -0.01867 -0.00003 -0.01867 1.53981 D49 1.72197 -0.00003 -0.01800 -0.00088 -0.01884 1.70313 D50 -0.26872 0.00002 -0.01867 0.00005 -0.01863 -0.28735 D51 -2.61845 0.00001 -0.01961 -0.00010 -0.01961 -2.63806 D52 -2.50887 -0.00006 -0.01749 -0.00094 -0.01847 -2.52734 D53 1.78363 -0.00001 -0.01816 -0.00002 -0.01826 1.76537 D54 -0.56610 -0.00001 -0.01910 -0.00016 -0.01924 -0.58535 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.051284 0.001800 NO RMS Displacement 0.011519 0.001200 NO Predicted change in Energy=-1.265853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727722 -0.703142 -0.123897 2 6 0 0.727720 0.703147 -0.123862 3 6 0 1.924707 1.401236 0.045606 4 6 0 3.119779 0.698774 0.201774 5 6 0 3.119780 -0.698780 0.201740 6 6 0 1.924710 -1.401237 0.045537 7 6 0 -0.622496 -1.347797 -0.304379 8 6 0 -0.622499 1.347808 -0.304312 9 1 0 1.923696 2.488021 0.057551 10 1 0 4.051592 1.241872 0.331630 11 1 0 4.051595 -1.241883 0.331568 12 1 0 1.923701 -2.488023 0.057428 13 1 0 -0.818398 -1.676156 -1.330756 14 1 0 -0.818402 1.676218 -1.330673 15 16 0 -1.819299 -0.000005 0.066364 16 8 0 -2.921015 0.000018 -0.906298 17 8 0 -2.094259 -0.000041 1.510775 18 1 0 -0.823460 2.171486 0.386323 19 1 0 -0.823455 -2.171510 0.386215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406289 0.000000 3 C 2.426914 1.396003 0.000000 4 C 2.791660 2.414126 1.395005 0.000000 5 C 2.414126 2.791660 2.421290 1.397554 0.000000 6 C 1.396003 2.426914 2.802473 2.421290 1.395005 7 C 1.507064 2.462121 3.764029 4.295260 3.831711 8 C 2.462121 1.507064 2.571683 3.831711 4.295260 9 H 3.412741 2.156165 1.086852 2.157040 3.406921 10 H 3.877976 3.397914 2.151940 1.086321 2.156682 11 H 3.397914 3.877976 3.404630 2.156682 1.086321 12 H 2.156165 3.412741 3.889277 3.406921 2.157040 13 H 2.189464 3.083530 4.346187 4.847492 4.337402 14 H 3.083530 2.189464 3.081299 4.337402 4.847492 15 S 2.649135 2.649135 3.997685 4.990102 4.990102 16 O 3.797350 3.797350 5.133280 6.181204 6.181204 17 O 3.336177 3.336177 4.501376 5.421071 5.421071 18 H 3.306051 2.196012 2.874333 4.213321 4.880742 19 H 2.196012 3.306051 4.520279 4.880742 4.213321 6 7 8 9 10 6 C 0.000000 7 C 2.571683 0.000000 8 C 3.764029 2.695605 0.000000 9 H 3.889277 4.618180 2.813208 0.000000 10 H 3.404630 5.381263 4.718344 2.481118 0.000000 11 H 2.151940 4.718344 5.381263 4.302932 2.483755 12 H 1.086852 2.813208 4.618180 4.976044 4.302932 13 H 3.081299 1.095284 3.199426 5.175602 5.915676 14 H 4.346187 3.199426 1.095284 3.178882 5.164179 15 S 3.997685 1.840199 1.840199 4.494482 6.006662 16 O 5.133280 2.731685 2.731686 5.530859 7.189710 17 O 4.501376 2.697650 2.697650 4.944318 6.379986 18 H 4.520279 3.592048 1.093530 2.784807 4.963195 19 H 2.874333 1.093530 3.592048 5.419049 5.951491 11 12 13 14 15 11 H 0.000000 12 H 2.481118 0.000000 13 H 5.164179 3.178882 0.000000 14 H 5.915676 5.175602 3.352375 0.000000 15 S 6.006662 4.494482 2.400673 2.400673 0.000000 16 O 7.189710 5.530858 2.722265 2.722265 1.469643 17 O 6.379986 4.944318 3.537157 3.537157 1.470349 18 H 5.951491 5.419049 4.213400 1.787006 2.410279 19 H 4.963195 2.784807 1.787006 4.213400 2.410279 16 17 18 19 16 O 0.000000 17 O 2.554559 0.000000 18 H 3.284187 2.755876 0.000000 19 H 3.284187 2.755876 4.342996 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 -0.709844 0.703144 -0.170611 2 6 0 -0.709844 -0.703144 -0.170611 3 6 0 -1.910537 -1.401236 -0.029798 4 6 0 -3.108998 -0.698777 0.097799 5 6 0 -3.108998 0.698777 0.097799 6 6 0 -1.910537 1.401236 -0.029798 7 6 0 0.644300 1.347802 -0.318777 8 6 0 0.644300 -1.347802 -0.318777 9 1 0 -1.909812 -2.488022 -0.017859 10 1 0 -4.043647 -1.241878 0.205348 11 1 0 -4.043647 1.241878 0.205348 12 1 0 -1.909812 2.488022 -0.017859 13 1 0 0.864661 1.676187 -1.340174 14 1 0 0.864661 -1.676187 -1.340174 15 16 0 1.831906 0.000000 0.080411 16 8 0 2.956539 0.000000 -0.865659 17 8 0 2.072289 0.000000 1.530978 18 1 0 0.828708 -2.171498 0.376440 19 1 0 0.828708 2.171498 0.376440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007280 0.6673704 0.5978727 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.3602496059 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000956 0.000000 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245930362 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020606 -0.000019036 0.000058792 2 6 -0.000020596 0.000019028 0.000058784 3 6 -0.000014802 0.000004616 -0.000006580 4 6 0.000027784 -0.000008304 0.000000101 5 6 0.000027786 0.000008315 0.000000100 6 6 -0.000014822 -0.000004616 -0.000006583 7 6 0.000042099 0.000027024 -0.000099004 8 6 0.000042083 -0.000027034 -0.000098981 9 1 0.000000903 -0.000000895 0.000004585 10 1 0.000000525 0.000002053 0.000002290 11 1 0.000000525 -0.000002048 0.000002289 12 1 0.000000897 0.000000895 0.000004584 13 1 -0.000019340 0.000010269 0.000016722 14 1 -0.000019338 -0.000010270 0.000016716 15 16 -0.000054381 -0.000000033 0.000117775 16 8 0.000010104 0.000000014 0.000044844 17 8 0.000012204 0.000000014 -0.000090880 18 1 -0.000000510 0.000007102 -0.000012780 19 1 -0.000000515 -0.000007095 -0.000012775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117775 RMS 0.000033691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091217 RMS 0.000015571 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.26D-05 DEPred=-1.27D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.6941D+00 2.7991D-01 Trust test= 9.92D-01 RLast= 9.33D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00996 0.01300 0.01530 0.02081 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02116 Eigenvalues --- 0.03152 0.04808 0.06000 0.06243 0.06768 Eigenvalues --- 0.07287 0.07628 0.07749 0.07958 0.09523 Eigenvalues --- 0.10506 0.12490 0.15995 0.15999 0.16000 Eigenvalues --- 0.16028 0.21865 0.22000 0.22054 0.22633 Eigenvalues --- 0.23248 0.23683 0.24627 0.29573 0.30608 Eigenvalues --- 0.32058 0.32524 0.32789 0.34525 0.34900 Eigenvalues --- 0.35163 0.35163 0.35209 0.39948 0.41504 Eigenvalues --- 0.44479 0.45540 0.45627 0.47072 0.63428 Eigenvalues --- 0.77907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.58538589D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27590 -0.29324 0.06514 -0.04335 -0.00445 Iteration 1 RMS(Cart)= 0.00624707 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00002448 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65750 -0.00001 0.00017 0.00001 0.00018 2.65768 R2 2.63806 0.00001 -0.00015 0.00001 -0.00015 2.63792 R3 2.84794 -0.00001 0.00001 -0.00004 -0.00003 2.84791 R4 2.63806 0.00001 -0.00015 0.00001 -0.00015 2.63792 R5 2.84794 -0.00001 0.00001 -0.00004 -0.00003 2.84791 R6 2.63618 0.00003 0.00015 0.00002 0.00018 2.63635 R7 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R8 2.64099 0.00000 -0.00005 -0.00001 -0.00005 2.64095 R9 2.05285 0.00000 0.00001 -0.00001 0.00000 2.05285 R10 2.63618 0.00003 0.00015 0.00002 0.00018 2.63635 R11 2.05285 0.00000 0.00001 -0.00001 0.00000 2.05285 R12 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R13 2.06979 -0.00002 0.00012 -0.00011 0.00001 2.06980 R14 3.47747 0.00001 -0.00011 0.00010 -0.00001 3.47746 R15 2.06647 0.00000 -0.00004 0.00000 -0.00004 2.06644 R16 2.06979 -0.00002 0.00012 -0.00011 0.00001 2.06980 R17 3.47747 0.00001 -0.00011 0.00010 -0.00001 3.47746 R18 2.06647 0.00000 -0.00004 0.00000 -0.00004 2.06644 R19 2.77722 -0.00004 -0.00013 0.00002 -0.00011 2.77711 R20 2.77856 -0.00009 -0.00009 -0.00010 -0.00018 2.77838 A1 2.09447 0.00000 0.00006 -0.00001 0.00006 2.09453 A2 2.01281 -0.00001 -0.00081 0.00000 -0.00085 2.01195 A3 2.17588 0.00001 0.00075 0.00000 0.00079 2.17667 A4 2.09447 0.00000 0.00006 -0.00001 0.00006 2.09453 A5 2.01281 -0.00001 -0.00081 0.00000 -0.00085 2.01195 A6 2.17588 0.00001 0.00075 0.00000 0.00079 2.17667 A7 2.09016 0.00001 -0.00011 0.00001 -0.00010 2.09006 A8 2.09505 0.00000 0.00008 0.00000 0.00008 2.09513 A9 2.09797 -0.00001 0.00003 -0.00002 0.00002 2.09799 A10 2.09850 -0.00001 0.00004 -0.00001 0.00004 2.09854 A11 2.09032 0.00000 -0.00003 -0.00001 -0.00004 2.09028 A12 2.09433 0.00000 -0.00002 0.00002 0.00000 2.09433 A13 2.09850 -0.00001 0.00004 -0.00001 0.00004 2.09854 A14 2.09433 0.00000 -0.00002 0.00002 0.00000 2.09433 A15 2.09032 0.00000 -0.00003 -0.00001 -0.00004 2.09028 A16 2.09016 0.00001 -0.00011 0.00001 -0.00010 2.09006 A17 2.09505 0.00000 0.00008 0.00000 0.00008 2.09513 A18 2.09797 -0.00001 0.00003 -0.00002 0.00002 2.09799 A19 1.98308 0.00002 0.00011 0.00014 0.00026 1.98335 A20 1.81858 0.00001 -0.00109 0.00002 -0.00114 1.81745 A21 1.99460 -0.00002 0.00035 0.00002 0.00039 1.99499 A22 1.86716 -0.00001 -0.00018 -0.00022 -0.00038 1.86678 A23 1.91039 0.00000 -0.00005 -0.00001 -0.00007 1.91032 A24 1.88068 -0.00001 0.00083 0.00002 0.00088 1.88156 A25 1.98308 0.00002 0.00011 0.00014 0.00026 1.98335 A26 1.81858 0.00001 -0.00109 0.00002 -0.00114 1.81745 A27 1.99460 -0.00002 0.00035 0.00002 0.00039 1.99499 A28 1.86716 -0.00001 -0.00018 -0.00022 -0.00038 1.86678 A29 1.91039 0.00000 -0.00005 -0.00001 -0.00007 1.91032 A30 1.88068 -0.00001 0.00083 0.00002 0.00088 1.88156 A31 1.64375 -0.00003 -0.00163 -0.00006 -0.00178 1.64196 A32 1.93287 0.00000 0.00058 0.00006 0.00067 1.93355 A33 1.89602 0.00002 0.00007 0.00004 0.00013 1.89615 A34 1.93287 0.00000 0.00058 0.00006 0.00067 1.93355 A35 1.89602 0.00002 0.00007 0.00004 0.00013 1.89615 A36 2.10595 -0.00002 -0.00005 -0.00013 -0.00019 2.10576 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13383 -0.00001 0.00031 -0.00001 0.00030 -3.13354 D3 3.13383 0.00001 -0.00031 0.00001 -0.00030 3.13354 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01062 0.00000 -0.00017 -0.00005 -0.00021 -0.01084 D6 3.12890 0.00000 -0.00016 -0.00016 -0.00032 3.12858 D7 3.13950 -0.00001 0.00018 -0.00006 0.00012 3.13962 D8 -0.00416 -0.00001 0.00018 -0.00017 0.00001 -0.00415 D9 1.72648 -0.00002 -0.00787 -0.00020 -0.00808 1.71841 D10 -0.29929 -0.00003 -0.00705 -0.00002 -0.00705 -0.30634 D11 -2.34720 -0.00002 -0.00754 -0.00007 -0.00760 -2.35480 D12 -1.42328 -0.00001 -0.00820 -0.00019 -0.00839 -1.43167 D13 2.83413 -0.00002 -0.00737 0.00000 -0.00737 2.82676 D14 0.78623 0.00000 -0.00787 -0.00006 -0.00792 0.77831 D15 0.01062 0.00000 0.00017 0.00005 0.00021 0.01084 D16 -3.12890 0.00000 0.00016 0.00016 0.00032 -3.12858 D17 -3.13950 0.00001 -0.00018 0.00006 -0.00012 -3.13962 D18 0.00416 0.00001 -0.00018 0.00017 -0.00001 0.00415 D19 -1.72648 0.00002 0.00787 0.00020 0.00808 -1.71841 D20 0.29929 0.00003 0.00705 0.00002 0.00705 0.30634 D21 2.34720 0.00002 0.00754 0.00007 0.00760 2.35480 D22 1.42328 0.00001 0.00820 0.00019 0.00839 1.43167 D23 -2.83413 0.00002 0.00737 0.00000 0.00737 -2.82676 D24 -0.78623 0.00000 0.00787 0.00006 0.00792 -0.77831 D25 -0.01065 0.00000 -0.00017 -0.00005 -0.00021 -0.01086 D26 3.13942 0.00000 -0.00003 0.00006 0.00003 3.13945 D27 3.12887 0.00000 -0.00016 -0.00016 -0.00032 3.12855 D28 -0.00424 0.00000 -0.00002 -0.00006 -0.00008 -0.00432 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13310 0.00000 0.00014 0.00011 0.00024 -3.13285 D31 3.13310 0.00000 -0.00014 -0.00011 -0.00024 3.13285 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01065 0.00000 0.00017 0.00005 0.00022 0.01086 D34 -3.12887 0.00000 0.00016 0.00016 0.00032 -3.12855 D35 -3.13942 0.00000 0.00003 -0.00006 -0.00003 -3.13945 D36 0.00424 0.00000 0.00002 0.00006 0.00008 0.00432 D37 0.40218 0.00003 0.00949 0.00001 0.00949 0.41168 D38 2.39266 0.00003 0.00955 0.00006 0.00960 2.40226 D39 -1.53981 0.00002 0.01004 -0.00003 0.01002 -1.52979 D40 -1.70313 0.00000 0.01000 -0.00006 0.00994 -1.69318 D41 0.28735 0.00000 0.01006 -0.00001 0.01005 0.29740 D42 2.63806 -0.00001 0.01055 -0.00009 0.01047 2.64854 D43 2.52734 0.00001 0.00973 0.00006 0.00978 2.53712 D44 -1.76537 0.00001 0.00979 0.00011 0.00989 -1.75548 D45 0.58535 0.00000 0.01028 0.00002 0.01031 0.59565 D46 -0.40218 -0.00003 -0.00949 -0.00001 -0.00949 -0.41168 D47 -2.39266 -0.00003 -0.00955 -0.00006 -0.00960 -2.40226 D48 1.53981 -0.00002 -0.01004 0.00002 -0.01002 1.52979 D49 1.70313 0.00000 -0.01000 0.00006 -0.00994 1.69318 D50 -0.28735 0.00000 -0.01006 0.00001 -0.01005 -0.29740 D51 -2.63806 0.00001 -0.01055 0.00009 -0.01047 -2.64854 D52 -2.52734 -0.00001 -0.00973 -0.00006 -0.00978 -2.53712 D53 1.76537 -0.00001 -0.00979 -0.00011 -0.00989 1.75548 D54 -0.58535 0.00000 -0.01028 -0.00003 -0.01031 -0.59566 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.028540 0.001800 NO RMS Displacement 0.006250 0.001200 NO Predicted change in Energy=-1.534854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727710 -0.703190 -0.125954 2 6 0 0.727709 0.703195 -0.125919 3 6 0 1.924193 1.401317 0.046297 4 6 0 3.118988 0.698761 0.204973 5 6 0 3.118989 -0.698768 0.204938 6 6 0 1.924196 -1.401319 0.046228 7 6 0 -0.622671 -1.346674 -0.309227 8 6 0 -0.622674 1.346685 -0.309160 9 1 0 1.923138 2.488095 0.058542 10 1 0 4.050499 1.241856 0.337004 11 1 0 4.050502 -1.241868 0.336942 12 1 0 1.923143 -2.488097 0.058418 13 1 0 -0.820269 -1.667606 -1.337632 14 1 0 -0.820272 1.667668 -1.337549 15 16 0 -1.817513 -0.000005 0.071748 16 8 0 -2.927656 0.000017 -0.891196 17 8 0 -2.080078 -0.000042 1.518366 18 1 0 -0.823110 2.175181 0.375812 19 1 0 -0.823105 -2.175205 0.375704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406384 0.000000 3 C 2.426972 1.395926 0.000000 4 C 2.791628 2.414068 1.395098 0.000000 5 C 2.414068 2.791628 2.421376 1.397528 0.000000 6 C 1.395926 2.426972 2.802636 2.421376 1.395098 7 C 1.507047 2.461522 3.763559 4.295139 3.831993 8 C 2.461522 1.507047 2.572133 3.831993 4.295139 9 H 3.412827 2.156142 1.086847 2.157131 3.406991 10 H 3.877945 3.397851 2.152003 1.086323 2.156658 11 H 3.397851 3.877945 3.404716 2.156658 1.086323 12 H 2.156142 3.412827 3.889433 3.406991 2.157131 13 H 2.189635 3.079802 4.343458 4.847377 4.340037 14 H 3.079802 2.189635 3.085136 4.340037 4.847377 15 S 2.647965 2.647965 3.995587 4.987490 4.987490 16 O 3.800237 3.800237 5.136436 6.184798 6.184798 17 O 3.328946 3.328946 4.490543 5.407736 5.407736 18 H 3.307844 2.196251 2.873172 4.212972 4.881488 19 H 2.196251 3.307844 4.521910 4.881488 4.212972 6 7 8 9 10 6 C 0.000000 7 C 2.572133 0.000000 8 C 3.763559 2.693359 0.000000 9 H 3.889433 4.617559 2.814104 0.000000 10 H 3.404716 5.381136 4.718799 2.481193 0.000000 11 H 2.152003 4.718799 5.381136 4.302999 2.483724 12 H 1.086847 2.814104 4.617559 4.976192 4.302999 13 H 3.085136 1.095290 3.191042 5.171599 5.915552 14 H 4.343458 3.191042 1.095290 3.185667 5.168158 15 S 3.995587 1.840192 1.840192 4.492582 6.003844 16 O 5.136436 2.732255 2.732256 5.533782 7.193420 17 O 4.490543 2.697693 2.697694 4.934334 6.365682 18 H 4.521909 3.593455 1.093511 2.782167 4.962325 19 H 2.873172 1.093511 3.593455 5.421145 5.952296 11 12 13 14 15 11 H 0.000000 12 H 2.481193 0.000000 13 H 5.168158 3.185667 0.000000 14 H 5.915552 5.171599 3.335273 0.000000 15 S 6.003844 4.492581 2.400362 2.400363 0.000000 16 O 7.193420 5.533781 2.724216 2.724217 1.469585 17 O 6.365681 4.934333 3.539013 3.539014 1.470253 18 H 5.952296 5.421145 4.207483 1.786948 2.410960 19 H 4.962325 2.782167 1.786948 4.207483 2.410960 16 17 18 19 16 O 0.000000 17 O 2.554286 0.000000 18 H 3.281122 2.759890 0.000000 19 H 3.281121 2.759889 4.350386 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 -0.709083 0.703192 -0.174661 2 6 0 -0.709083 -0.703192 -0.174661 3 6 0 -1.909265 -1.401318 -0.030464 4 6 0 -3.107440 -0.698764 0.100270 5 6 0 -3.107440 0.698764 0.100270 6 6 0 -1.909264 1.401318 -0.030464 7 6 0 0.645213 1.346679 -0.326317 8 6 0 0.645213 -1.346680 -0.326317 9 1 0 -1.908497 -2.488096 -0.018225 10 1 0 -4.041782 -1.241862 0.210487 11 1 0 -4.041782 1.241862 0.210487 12 1 0 -1.908496 2.488096 -0.018225 13 1 0 0.866785 1.667636 -1.349817 14 1 0 0.866784 -1.667637 -1.349817 15 16 0 1.830826 0.000000 0.082437 16 8 0 2.963165 0.000000 -0.854306 17 8 0 2.059520 0.000000 1.534795 18 1 0 0.829589 -2.175193 0.363131 19 1 0 0.829589 2.175193 0.363130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008129 0.6679297 0.5984450 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4765298100 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000526 0.000000 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245931749 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008113 -0.000009276 -0.000012246 2 6 -0.000008103 0.000009242 -0.000012229 3 6 -0.000001425 -0.000000867 0.000000442 4 6 -0.000000177 -0.000004669 0.000003224 5 6 -0.000000177 0.000004666 0.000003231 6 6 -0.000001413 0.000000873 0.000000442 7 6 0.000029337 -0.000011118 0.000009276 8 6 0.000029297 0.000011159 0.000009299 9 1 0.000000360 -0.000000127 -0.000000208 10 1 -0.000000513 0.000000722 -0.000001047 11 1 -0.000000510 -0.000000721 -0.000001047 12 1 0.000000359 0.000000129 -0.000000209 13 1 -0.000005707 0.000001904 -0.000001541 14 1 -0.000005727 -0.000001908 -0.000001538 15 16 -0.000035239 -0.000000159 0.000033982 16 8 0.000010666 0.000000059 -0.000005258 17 8 -0.000004694 0.000000067 -0.000025592 18 1 0.000000893 -0.000000402 0.000000508 19 1 0.000000887 0.000000425 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035239 RMS 0.000010355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024028 RMS 0.000004414 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.39D-06 DEPred=-1.53D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 1.6941D+00 1.5051D-01 Trust test= 9.03D-01 RLast= 5.02D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00997 0.01307 0.01529 0.02081 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02116 Eigenvalues --- 0.03153 0.04828 0.06004 0.06247 0.06727 Eigenvalues --- 0.07274 0.07592 0.07740 0.07939 0.09534 Eigenvalues --- 0.10534 0.12471 0.15994 0.15999 0.16000 Eigenvalues --- 0.16027 0.21846 0.21983 0.22000 0.22630 Eigenvalues --- 0.23226 0.23655 0.24626 0.29562 0.30588 Eigenvalues --- 0.32058 0.32542 0.32789 0.34477 0.34900 Eigenvalues --- 0.35163 0.35163 0.35173 0.39950 0.41505 Eigenvalues --- 0.44472 0.45539 0.45627 0.47077 0.63960 Eigenvalues --- 0.77886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.75220637D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98833 -0.02443 0.03669 -0.01119 0.01060 Iteration 1 RMS(Cart)= 0.00107077 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65768 0.00001 -0.00003 0.00001 -0.00002 2.65766 R2 2.63792 0.00000 0.00003 0.00000 0.00002 2.63794 R3 2.84791 -0.00001 0.00000 -0.00003 -0.00004 2.84787 R4 2.63792 0.00000 0.00003 0.00000 0.00002 2.63794 R5 2.84791 -0.00001 0.00000 -0.00003 -0.00004 2.84787 R6 2.63635 0.00000 -0.00003 0.00001 -0.00002 2.63633 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64095 0.00000 0.00001 -0.00001 0.00000 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63635 0.00000 -0.00003 0.00001 -0.00002 2.63633 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06980 0.00000 -0.00002 0.00002 -0.00001 2.06979 R14 3.47746 0.00002 0.00002 0.00008 0.00010 3.47755 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06980 0.00000 -0.00002 0.00002 -0.00001 2.06979 R17 3.47746 0.00002 0.00002 0.00008 0.00010 3.47755 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77711 0.00000 0.00002 -0.00001 0.00001 2.77712 R20 2.77838 -0.00002 0.00001 -0.00003 -0.00001 2.77836 A1 2.09453 0.00000 -0.00001 0.00000 -0.00002 2.09451 A2 2.01195 0.00000 0.00014 0.00000 0.00015 2.01210 A3 2.17667 0.00000 -0.00013 0.00000 -0.00013 2.17654 A4 2.09453 0.00000 -0.00001 0.00000 -0.00002 2.09451 A5 2.01195 0.00000 0.00014 0.00000 0.00015 2.01210 A6 2.17667 0.00000 -0.00013 0.00000 -0.00013 2.17654 A7 2.09006 0.00000 0.00002 0.00001 0.00003 2.09009 A8 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A9 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A10 2.09854 0.00000 -0.00001 0.00000 -0.00001 2.09853 A11 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A12 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A13 2.09854 0.00000 -0.00001 0.00000 -0.00001 2.09853 A14 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A16 2.09006 0.00000 0.00002 0.00001 0.00003 2.09009 A17 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A18 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A19 1.98335 0.00000 -0.00001 0.00002 0.00000 1.98335 A20 1.81745 0.00000 0.00019 0.00002 0.00022 1.81767 A21 1.99499 0.00000 -0.00006 0.00001 -0.00006 1.99493 A22 1.86678 0.00000 0.00004 -0.00007 -0.00004 1.86674 A23 1.91032 0.00000 0.00001 -0.00001 0.00000 1.91032 A24 1.88156 0.00000 -0.00015 0.00003 -0.00013 1.88143 A25 1.98335 0.00000 -0.00001 0.00002 0.00000 1.98335 A26 1.81745 0.00000 0.00019 0.00002 0.00022 1.81767 A27 1.99499 0.00000 -0.00006 0.00001 -0.00006 1.99493 A28 1.86678 0.00000 0.00004 -0.00007 -0.00004 1.86674 A29 1.91032 0.00000 0.00001 -0.00001 0.00000 1.91032 A30 1.88156 0.00000 -0.00015 0.00003 -0.00013 1.88143 A31 1.64196 -0.00001 0.00028 -0.00005 0.00024 1.64221 A32 1.93355 0.00000 -0.00011 -0.00005 -0.00016 1.93338 A33 1.89615 0.00000 -0.00001 0.00006 0.00005 1.89620 A34 1.93355 0.00000 -0.00011 -0.00005 -0.00016 1.93338 A35 1.89615 0.00000 -0.00001 0.00006 0.00005 1.89620 A36 2.10576 0.00000 0.00001 0.00001 0.00003 2.10579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13354 0.00000 -0.00007 0.00005 -0.00003 -3.13356 D3 3.13354 0.00000 0.00007 -0.00005 0.00003 3.13356 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01084 0.00000 0.00004 0.00001 0.00004 -0.01080 D6 3.12858 0.00000 0.00004 0.00001 0.00004 3.12862 D7 3.13962 0.00000 -0.00004 0.00006 0.00001 3.13963 D8 -0.00415 0.00000 -0.00004 0.00006 0.00001 -0.00414 D9 1.71841 0.00000 0.00136 -0.00008 0.00128 1.71969 D10 -0.30634 0.00000 0.00121 -0.00001 0.00119 -0.30515 D11 -2.35480 0.00000 0.00130 -0.00006 0.00124 -2.35356 D12 -1.43167 0.00000 0.00143 -0.00013 0.00131 -1.43036 D13 2.82676 0.00000 0.00128 -0.00006 0.00122 2.82798 D14 0.77831 0.00000 0.00138 -0.00011 0.00127 0.77957 D15 0.01084 0.00000 -0.00004 -0.00001 -0.00004 0.01080 D16 -3.12858 0.00000 -0.00004 -0.00001 -0.00004 -3.12862 D17 -3.13962 0.00000 0.00004 -0.00006 -0.00001 -3.13963 D18 0.00415 0.00000 0.00004 -0.00006 -0.00001 0.00414 D19 -1.71841 0.00000 -0.00136 0.00008 -0.00128 -1.71969 D20 0.30634 0.00000 -0.00121 0.00001 -0.00119 0.30515 D21 2.35480 0.00000 -0.00130 0.00006 -0.00124 2.35356 D22 1.43167 0.00000 -0.00143 0.00013 -0.00131 1.43036 D23 -2.82676 0.00000 -0.00128 0.00006 -0.00122 -2.82798 D24 -0.77831 0.00000 -0.00138 0.00011 -0.00126 -0.77957 D25 -0.01086 0.00000 0.00004 0.00001 0.00004 -0.01082 D26 3.13945 0.00000 0.00001 -0.00004 -0.00003 3.13942 D27 3.12855 0.00000 0.00004 0.00001 0.00004 3.12859 D28 -0.00432 0.00000 0.00001 -0.00004 -0.00003 -0.00435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13285 0.00000 -0.00003 -0.00004 -0.00007 -3.13293 D31 3.13285 0.00000 0.00003 0.00004 0.00007 3.13293 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01086 0.00000 -0.00004 -0.00001 -0.00004 0.01082 D34 -3.12855 0.00000 -0.00004 -0.00001 -0.00004 -3.12859 D35 -3.13945 0.00000 -0.00001 0.00004 0.00003 -3.13942 D36 0.00432 0.00000 -0.00001 0.00004 0.00003 0.00435 D37 0.41168 0.00000 -0.00163 0.00001 -0.00162 0.41006 D38 2.40226 -0.00001 -0.00164 -0.00009 -0.00173 2.40053 D39 -1.52979 -0.00001 -0.00173 -0.00005 -0.00178 -1.53157 D40 -1.69318 0.00000 -0.00172 0.00001 -0.00171 -1.69490 D41 0.29740 -0.00001 -0.00174 -0.00008 -0.00182 0.29558 D42 2.64854 0.00000 -0.00182 -0.00005 -0.00188 2.64666 D43 2.53712 0.00000 -0.00168 0.00004 -0.00163 2.53549 D44 -1.75548 0.00000 -0.00169 -0.00005 -0.00174 -1.75722 D45 0.59565 0.00000 -0.00178 -0.00002 -0.00180 0.59386 D46 -0.41168 0.00000 0.00163 -0.00001 0.00162 -0.41006 D47 -2.40226 0.00001 0.00164 0.00008 0.00173 -2.40053 D48 1.52979 0.00001 0.00173 0.00005 0.00178 1.53157 D49 1.69318 0.00000 0.00172 -0.00001 0.00171 1.69490 D50 -0.29740 0.00001 0.00174 0.00008 0.00182 -0.29558 D51 -2.64854 0.00000 0.00182 0.00005 0.00188 -2.64666 D52 -2.53712 0.00000 0.00168 -0.00004 0.00163 -2.53549 D53 1.75548 0.00000 0.00169 0.00005 0.00174 1.75722 D54 -0.59566 0.00000 0.00178 0.00002 0.00180 -0.59386 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004937 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-4.464499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727722 -0.703184 -0.125618 2 6 0 0.727721 0.703189 -0.125583 3 6 0 1.924293 1.401299 0.046174 4 6 0 3.119140 0.698760 0.204438 5 6 0 3.119141 -0.698767 0.204403 6 6 0 1.924296 -1.401301 0.046104 7 6 0 -0.622613 -1.346864 -0.308389 8 6 0 -0.622615 1.346875 -0.308322 9 1 0 1.923249 2.488078 0.058378 10 1 0 4.050700 1.241866 0.336080 11 1 0 4.050703 -1.241877 0.336018 12 1 0 1.923254 -2.488080 0.058254 13 1 0 -0.820023 -1.668996 -1.336451 14 1 0 -0.820026 1.669058 -1.336368 15 16 0 -1.817860 -0.000005 0.070884 16 8 0 -2.926493 0.000018 -0.893808 17 8 0 -2.082658 -0.000041 1.517089 18 1 0 -0.823108 2.174589 0.377580 19 1 0 -0.823103 -2.174613 0.377472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406373 0.000000 3 C 2.426962 1.395938 0.000000 4 C 2.791642 2.414087 1.395087 0.000000 5 C 2.414087 2.791642 2.421359 1.397528 0.000000 6 C 1.395938 2.426962 2.802600 2.421359 1.395087 7 C 1.507028 2.461612 3.763621 4.295146 3.831932 8 C 2.461612 1.507028 2.572036 3.831932 4.295146 9 H 3.412813 2.156144 1.086848 2.157115 3.406972 10 H 3.877959 3.397867 2.151993 1.086323 2.156663 11 H 3.397867 3.877959 3.404704 2.156663 1.086323 12 H 2.156144 3.412813 3.889398 3.406972 2.157115 13 H 2.189617 3.080418 4.343919 4.847433 4.339653 14 H 3.080418 2.189617 3.084543 4.339653 4.847433 15 S 2.648219 2.648219 3.995995 4.987993 4.987993 16 O 3.799723 3.799723 5.135881 6.184178 6.184178 17 O 3.330336 3.330336 4.492550 5.410183 5.410183 18 H 3.307546 2.196193 2.873329 4.212999 4.881341 19 H 2.196193 3.307546 4.521625 4.881341 4.213000 6 7 8 9 10 6 C 0.000000 7 C 2.572036 0.000000 8 C 3.763621 2.693739 0.000000 9 H 3.889398 4.617652 2.813937 0.000000 10 H 3.404704 5.381144 4.718703 2.481171 0.000000 11 H 2.151993 4.718703 5.381144 4.302988 2.483743 12 H 1.086848 2.813937 4.617652 4.976157 4.302988 13 H 3.084543 1.095286 3.192413 5.172268 5.915608 14 H 4.343919 3.192413 1.095286 3.184599 5.167548 15 S 3.995995 1.840243 1.840243 4.492951 6.004379 16 O 5.135882 2.732155 2.732155 5.533272 7.192776 17 O 4.492550 2.697783 2.697783 4.936179 6.368296 18 H 4.521625 3.593241 1.093513 2.782560 4.962429 19 H 2.873329 1.093513 3.593241 5.420789 5.952142 11 12 13 14 15 11 H 0.000000 12 H 2.481171 0.000000 13 H 5.167548 3.184599 0.000000 14 H 5.915608 5.172268 3.338054 0.000000 15 S 6.004379 4.492951 2.400376 2.400376 0.000000 16 O 7.192776 5.533272 2.723740 2.723739 1.469591 17 O 6.368297 4.936180 3.538694 3.538693 1.470247 18 H 5.952142 5.420789 4.208451 1.786950 2.410903 19 H 4.962429 2.782561 1.786950 4.208451 2.410903 16 17 18 19 16 O 0.000000 17 O 2.554307 0.000000 18 H 3.281679 2.759341 0.000000 19 H 3.281679 2.759342 4.349202 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 -0.709233 0.703187 -0.173987 2 6 0 -0.709233 -0.703186 -0.173987 3 6 0 -1.909503 -1.401300 -0.030347 4 6 0 -3.107732 -0.698764 0.099880 5 6 0 -3.107732 0.698764 0.099880 6 6 0 -1.909503 1.401300 -0.030347 7 6 0 0.645016 1.346869 -0.325034 8 6 0 0.645016 -1.346869 -0.325034 9 1 0 -1.908746 -2.488079 -0.018148 10 1 0 -4.042122 -1.241872 0.209633 11 1 0 -4.042123 1.241871 0.209633 12 1 0 -1.908747 2.488079 -0.018148 13 1 0 0.866473 1.669027 -1.348178 14 1 0 0.866473 -1.669027 -1.348178 15 16 0 1.831042 0.000000 0.082122 16 8 0 2.961987 0.000000 -0.856315 17 8 0 2.061863 0.000000 1.534137 18 1 0 0.829373 -2.174601 0.365359 19 1 0 0.829372 2.174601 0.365359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007876 0.6678194 0.5983368 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4532126332 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.245931794 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003950 -0.000005058 0.000000866 2 6 -0.000003950 0.000005091 0.000000852 3 6 -0.000000921 -0.000000406 0.000001276 4 6 0.000001321 -0.000000922 -0.000000241 5 6 0.000001321 0.000000924 -0.000000245 6 6 -0.000000927 0.000000399 0.000001275 7 6 0.000010455 -0.000002256 -0.000004066 8 6 0.000010478 0.000002212 -0.000004079 9 1 0.000000147 0.000000158 0.000000020 10 1 -0.000000201 0.000000454 0.000000788 11 1 -0.000000203 -0.000000455 0.000000787 12 1 0.000000148 -0.000000160 0.000000021 13 1 -0.000003483 0.000001477 -0.000000207 14 1 -0.000003467 -0.000001474 -0.000000210 15 16 -0.000011436 0.000000132 0.000015840 16 8 0.000004332 -0.000000046 0.000002598 17 8 -0.000000620 -0.000000055 -0.000014246 18 1 0.000000477 0.000001886 -0.000000516 19 1 0.000000482 -0.000001902 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015840 RMS 0.000004201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013581 RMS 0.000001914 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.49D-08 DEPred=-4.46D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.61D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00997 0.01287 0.01529 0.02081 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02117 Eigenvalues --- 0.03152 0.04605 0.05993 0.06246 0.06604 Eigenvalues --- 0.07276 0.07563 0.07742 0.07941 0.09551 Eigenvalues --- 0.10539 0.12474 0.15991 0.15999 0.16000 Eigenvalues --- 0.16024 0.21441 0.21850 0.22000 0.22636 Eigenvalues --- 0.23196 0.23660 0.24626 0.29564 0.30449 Eigenvalues --- 0.32058 0.32572 0.32789 0.34472 0.34900 Eigenvalues --- 0.35163 0.35163 0.35172 0.39898 0.41505 Eigenvalues --- 0.44459 0.45543 0.45627 0.47081 0.63320 Eigenvalues --- 0.77745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.36561886D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44868 -0.31368 -0.14764 0.01454 -0.00190 Iteration 1 RMS(Cart)= 0.00018641 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 0.00000 0.00001 0.00001 0.00002 2.65768 R2 2.63794 0.00000 0.00000 0.00000 -0.00001 2.63794 R3 2.84787 0.00000 -0.00002 0.00000 -0.00002 2.84785 R4 2.63794 0.00000 0.00000 0.00000 -0.00001 2.63794 R5 2.84787 0.00000 -0.00002 0.00000 -0.00002 2.84785 R6 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64094 0.00000 -0.00001 0.00000 0.00000 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06979 0.00000 0.00000 0.00001 0.00000 2.06979 R14 3.47755 0.00001 0.00005 0.00000 0.00005 3.47760 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00001 0.00000 2.06979 R17 3.47755 0.00001 0.00005 0.00000 0.00005 3.47760 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77712 -0.00001 0.00000 0.00000 -0.00001 2.77712 R20 2.77836 -0.00001 -0.00003 0.00000 -0.00003 2.77834 A1 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A2 2.01210 0.00000 -0.00002 0.00001 -0.00002 2.01208 A3 2.17654 0.00000 0.00002 0.00000 0.00002 2.17656 A4 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A5 2.01210 0.00000 -0.00002 0.00001 -0.00002 2.01208 A6 2.17654 0.00000 0.00002 0.00000 0.00002 2.17656 A7 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A8 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A9 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A10 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A11 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09028 A12 2.09434 0.00000 0.00000 0.00000 0.00001 2.09434 A13 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09434 0.00000 0.00000 0.00000 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09028 A16 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A17 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A18 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A19 1.98335 0.00000 0.00003 0.00000 0.00003 1.98338 A20 1.81767 0.00000 -0.00002 -0.00001 -0.00003 1.81764 A21 1.99493 0.00000 0.00002 0.00000 0.00002 1.99494 A22 1.86674 0.00000 -0.00007 -0.00001 -0.00007 1.86667 A23 1.91032 0.00000 -0.00001 0.00000 0.00000 1.91032 A24 1.88143 0.00000 0.00004 0.00001 0.00005 1.88148 A25 1.98335 0.00000 0.00003 0.00000 0.00003 1.98338 A26 1.81767 0.00000 -0.00002 -0.00001 -0.00003 1.81764 A27 1.99493 0.00000 0.00002 0.00000 0.00002 1.99494 A28 1.86674 0.00000 -0.00007 -0.00001 -0.00007 1.86667 A29 1.91032 0.00000 -0.00001 0.00000 0.00000 1.91032 A30 1.88143 0.00000 0.00004 0.00001 0.00005 1.88148 A31 1.64221 0.00000 -0.00008 0.00001 -0.00007 1.64214 A32 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A33 1.89620 0.00000 0.00004 0.00000 0.00004 1.89624 A34 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A35 1.89620 0.00000 0.00004 0.00001 0.00004 1.89624 A36 2.10579 0.00000 -0.00001 0.00000 -0.00001 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13356 0.00000 0.00003 0.00000 0.00004 -3.13353 D3 3.13356 0.00000 -0.00003 0.00000 -0.00004 3.13353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01080 0.00000 -0.00001 -0.00001 -0.00002 -0.01082 D6 3.12862 0.00000 -0.00002 0.00001 -0.00001 3.12861 D7 3.13963 0.00000 0.00003 -0.00001 0.00002 3.13965 D8 -0.00414 0.00000 0.00001 0.00001 0.00003 -0.00411 D9 1.71969 0.00000 -0.00028 -0.00002 -0.00030 1.71939 D10 -0.30515 0.00000 -0.00021 0.00000 -0.00021 -0.30536 D11 -2.35356 0.00000 -0.00025 -0.00001 -0.00026 -2.35382 D12 -1.43036 0.00000 -0.00031 -0.00002 -0.00034 -1.43070 D13 2.82798 0.00000 -0.00024 -0.00001 -0.00025 2.82774 D14 0.77957 0.00000 -0.00028 -0.00001 -0.00030 0.77928 D15 0.01080 0.00000 0.00001 0.00001 0.00002 0.01082 D16 -3.12862 0.00000 0.00002 -0.00001 0.00001 -3.12861 D17 -3.13963 0.00000 -0.00003 0.00001 -0.00002 -3.13965 D18 0.00414 0.00000 -0.00001 -0.00002 -0.00003 0.00411 D19 -1.71969 0.00000 0.00028 0.00002 0.00030 -1.71939 D20 0.30515 0.00000 0.00021 0.00000 0.00021 0.30536 D21 2.35356 0.00000 0.00025 0.00001 0.00026 2.35382 D22 1.43036 0.00000 0.00031 0.00002 0.00034 1.43070 D23 -2.82798 0.00000 0.00024 0.00001 0.00025 -2.82774 D24 -0.77957 0.00000 0.00028 0.00001 0.00030 -0.77928 D25 -0.01082 0.00000 -0.00001 -0.00001 -0.00002 -0.01084 D26 3.13942 0.00000 -0.00001 0.00001 0.00000 3.13941 D27 3.12859 0.00000 -0.00002 0.00001 -0.00001 3.12858 D28 -0.00435 0.00000 -0.00002 0.00003 0.00001 -0.00435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13293 0.00000 0.00000 0.00002 0.00002 -3.13291 D31 3.13293 0.00000 0.00000 -0.00002 -0.00002 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01082 0.00000 0.00001 0.00001 0.00002 0.01084 D34 -3.12859 0.00000 0.00002 -0.00001 0.00001 -3.12858 D35 -3.13942 0.00000 0.00001 -0.00001 0.00000 -3.13941 D36 0.00435 0.00000 0.00002 -0.00003 -0.00001 0.00435 D37 0.41006 0.00000 0.00027 0.00001 0.00027 0.41033 D38 2.40053 0.00000 0.00024 0.00000 0.00023 2.40077 D39 -1.53157 0.00000 0.00025 -0.00001 0.00025 -1.53132 D40 -1.69490 0.00000 0.00028 0.00001 0.00029 -1.69461 D41 0.29558 0.00000 0.00024 0.00000 0.00025 0.29583 D42 2.64666 0.00000 0.00026 0.00000 0.00026 2.64692 D43 2.53549 0.00000 0.00030 0.00001 0.00030 2.53579 D44 -1.75722 0.00000 0.00027 0.00000 0.00026 -1.75696 D45 0.59386 0.00000 0.00028 -0.00001 0.00028 0.59413 D46 -0.41006 0.00000 -0.00027 -0.00001 -0.00027 -0.41033 D47 -2.40053 0.00000 -0.00024 0.00000 -0.00023 -2.40077 D48 1.53157 0.00000 -0.00025 0.00001 -0.00025 1.53132 D49 1.69490 0.00000 -0.00028 -0.00001 -0.00029 1.69461 D50 -0.29558 0.00000 -0.00024 0.00000 -0.00025 -0.29582 D51 -2.64666 0.00000 -0.00026 0.00000 -0.00026 -2.64692 D52 -2.53549 0.00000 -0.00030 -0.00001 -0.00030 -2.53579 D53 1.75722 0.00000 -0.00027 0.00000 -0.00026 1.75696 D54 -0.59386 0.00000 -0.00028 0.00001 -0.00028 -0.59413 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.773984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,8) 1.507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8402 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8402 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4696 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.285 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0068 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.285 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7532 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2051 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2371 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7644 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2371 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7644 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7532 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0416 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2051 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6376 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.1448 -DE/DX = 0.0 ! ! A21 A(1,7,19) 114.3009 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.9562 -DE/DX = 0.0 ! ! A23 A(13,7,19) 109.4533 -DE/DX = 0.0 ! ! A24 A(15,7,19) 107.7981 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6376 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.1448 -DE/DX = 0.0 ! ! A27 A(2,8,18) 114.3009 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.9562 -DE/DX = 0.0 ! ! A29 A(14,8,18) 109.4533 -DE/DX = 0.0 ! ! A30 A(15,8,18) 107.7981 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.0914 -DE/DX = 0.0 ! ! A32 A(7,15,16) 110.7748 -DE/DX = 0.0 ! ! A33 A(7,15,17) 108.6442 -DE/DX = 0.0 ! ! A34 A(8,15,16) 110.7748 -DE/DX = 0.0 ! ! A35 A(8,15,17) 108.6442 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6528 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5399 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5399 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6186 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2569 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8874 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.237 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.5309 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.4839 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -134.849 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.9538 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0314 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 44.6663 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6186 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2569 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8874 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.237 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.5309 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.4839 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 134.849 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.9538 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0314 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -44.6663 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6201 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8753 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2553 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2494 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5035 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5035 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6201 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2553 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8753 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2494 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.4946 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 137.5403 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -87.7526 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.1104 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 16.9353 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 151.6424 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 145.2728 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -100.6815 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 34.0256 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.4946 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -137.5404 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 87.7526 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.1104 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -16.9354 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -151.6424 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -145.2728 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 100.6815 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -34.0256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727722 -0.703184 -0.125618 2 6 0 0.727721 0.703189 -0.125583 3 6 0 1.924293 1.401299 0.046174 4 6 0 3.119140 0.698760 0.204438 5 6 0 3.119141 -0.698767 0.204403 6 6 0 1.924296 -1.401301 0.046104 7 6 0 -0.622613 -1.346864 -0.308389 8 6 0 -0.622615 1.346875 -0.308322 9 1 0 1.923249 2.488078 0.058378 10 1 0 4.050700 1.241866 0.336080 11 1 0 4.050703 -1.241877 0.336018 12 1 0 1.923254 -2.488080 0.058254 13 1 0 -0.820023 -1.668996 -1.336451 14 1 0 -0.820026 1.669058 -1.336368 15 16 0 -1.817860 -0.000005 0.070884 16 8 0 -2.926493 0.000018 -0.893808 17 8 0 -2.082658 -0.000041 1.517089 18 1 0 -0.823108 2.174589 0.377580 19 1 0 -0.823103 -2.174613 0.377472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406373 0.000000 3 C 2.426962 1.395938 0.000000 4 C 2.791642 2.414087 1.395087 0.000000 5 C 2.414087 2.791642 2.421359 1.397528 0.000000 6 C 1.395938 2.426962 2.802600 2.421359 1.395087 7 C 1.507028 2.461612 3.763621 4.295146 3.831932 8 C 2.461612 1.507028 2.572036 3.831932 4.295146 9 H 3.412813 2.156144 1.086848 2.157115 3.406972 10 H 3.877959 3.397867 2.151993 1.086323 2.156663 11 H 3.397867 3.877959 3.404704 2.156663 1.086323 12 H 2.156144 3.412813 3.889398 3.406972 2.157115 13 H 2.189617 3.080418 4.343919 4.847433 4.339653 14 H 3.080418 2.189617 3.084543 4.339653 4.847433 15 S 2.648219 2.648219 3.995995 4.987993 4.987993 16 O 3.799723 3.799723 5.135881 6.184178 6.184178 17 O 3.330336 3.330336 4.492550 5.410183 5.410183 18 H 3.307546 2.196193 2.873329 4.212999 4.881341 19 H 2.196193 3.307546 4.521625 4.881341 4.213000 6 7 8 9 10 6 C 0.000000 7 C 2.572036 0.000000 8 C 3.763621 2.693739 0.000000 9 H 3.889398 4.617652 2.813937 0.000000 10 H 3.404704 5.381144 4.718703 2.481171 0.000000 11 H 2.151993 4.718703 5.381144 4.302988 2.483743 12 H 1.086848 2.813937 4.617652 4.976157 4.302988 13 H 3.084543 1.095286 3.192413 5.172268 5.915608 14 H 4.343919 3.192413 1.095286 3.184599 5.167548 15 S 3.995995 1.840243 1.840243 4.492951 6.004379 16 O 5.135882 2.732155 2.732155 5.533272 7.192776 17 O 4.492550 2.697783 2.697783 4.936179 6.368296 18 H 4.521625 3.593241 1.093513 2.782560 4.962429 19 H 2.873329 1.093513 3.593241 5.420789 5.952142 11 12 13 14 15 11 H 0.000000 12 H 2.481171 0.000000 13 H 5.167548 3.184599 0.000000 14 H 5.915608 5.172268 3.338054 0.000000 15 S 6.004379 4.492951 2.400376 2.400376 0.000000 16 O 7.192776 5.533272 2.723740 2.723739 1.469591 17 O 6.368297 4.936180 3.538694 3.538693 1.470247 18 H 5.952142 5.420789 4.208451 1.786950 2.410903 19 H 4.962429 2.782561 1.786950 4.208451 2.410903 16 17 18 19 16 O 0.000000 17 O 2.554307 0.000000 18 H 3.281679 2.759341 0.000000 19 H 3.281679 2.759342 4.349202 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 -0.709233 0.703187 -0.173987 2 6 0 -0.709233 -0.703186 -0.173987 3 6 0 -1.909503 -1.401300 -0.030347 4 6 0 -3.107732 -0.698764 0.099880 5 6 0 -3.107732 0.698764 0.099880 6 6 0 -1.909503 1.401300 -0.030347 7 6 0 0.645016 1.346869 -0.325034 8 6 0 0.645016 -1.346869 -0.325034 9 1 0 -1.908746 -2.488079 -0.018148 10 1 0 -4.042122 -1.241872 0.209633 11 1 0 -4.042123 1.241871 0.209633 12 1 0 -1.908747 2.488079 -0.018148 13 1 0 0.866473 1.669027 -1.348178 14 1 0 0.866473 -1.669027 -1.348178 15 16 0 1.831042 0.000000 0.082122 16 8 0 2.961987 0.000000 -0.856315 17 8 0 2.061863 0.000000 1.534137 18 1 0 0.829373 -2.174601 0.365359 19 1 0 0.829372 2.174601 0.365359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007876 0.6678194 0.5983368 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60364 Alpha occ. eigenvalues -- -0.52902 -0.49750 -0.49337 -0.48296 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32327 -0.31127 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02315 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08927 0.09562 0.09975 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17209 0.18820 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31825 0.36238 0.40718 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47836 0.48743 0.49817 0.50119 0.51486 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56928 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60505 0.61418 0.62688 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79270 0.81319 0.81799 0.81931 0.83888 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86187 0.86339 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93797 0.94812 0.95282 Alpha virt. eigenvalues -- 0.98664 1.01053 1.03303 1.05496 1.06982 Alpha virt. eigenvalues -- 1.08545 1.12501 1.13936 1.15119 1.18579 Alpha virt. eigenvalues -- 1.19232 1.21227 1.21670 1.22639 1.37000 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45549 1.46080 Alpha virt. eigenvalues -- 1.48277 1.48512 1.56866 1.64611 1.68948 Alpha virt. eigenvalues -- 1.74310 1.78199 1.78621 1.79735 1.81470 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83568 1.87079 1.87757 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90799 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03865 2.05773 2.06212 2.07083 2.10598 Alpha virt. eigenvalues -- 2.13061 2.14750 2.16630 2.20001 2.21370 Alpha virt. eigenvalues -- 2.24833 2.25895 2.29884 2.31066 2.31797 Alpha virt. eigenvalues -- 2.36676 2.40849 2.45341 2.57608 2.62669 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76661 Alpha virt. eigenvalues -- 2.76965 2.83564 2.91474 3.07113 3.39117 Alpha virt. eigenvalues -- 3.85644 3.92705 3.98204 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16193 4.20363 4.29582 4.37400 4.39023 Alpha virt. eigenvalues -- 4.70035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784348 0.549054 -0.018662 -0.044118 -0.017185 0.504726 2 C 0.549054 4.784348 0.504726 -0.017185 -0.044118 -0.018662 3 C -0.018662 0.504726 4.981302 0.523064 -0.026196 -0.057002 4 C -0.044118 -0.017185 0.523064 4.862618 0.543250 -0.026196 5 C -0.017185 -0.044118 -0.026196 0.543250 4.862618 0.523064 6 C 0.504726 -0.018662 -0.057002 -0.026196 0.523064 4.981302 7 C 0.263245 -0.052126 0.013603 -0.000135 0.006915 -0.057945 8 C -0.052126 0.263245 -0.057945 0.006915 -0.000135 0.013603 9 H 0.005113 -0.041138 0.356705 -0.042715 0.004382 0.000621 10 H 0.001073 0.003618 -0.038687 0.358329 -0.040510 0.004235 11 H 0.003618 0.001073 0.004235 -0.040510 0.358329 -0.038687 12 H -0.041138 0.005113 0.000621 0.004382 -0.042715 0.356705 13 H -0.025076 -0.002316 -0.000221 0.000030 -0.000058 -0.002736 14 H -0.002316 -0.025076 -0.002736 -0.000058 0.000030 -0.000221 15 S -0.019222 -0.019222 -0.001690 -0.000149 -0.000149 -0.001690 16 O 0.001387 0.001387 -0.000034 0.000000 0.000000 -0.000034 17 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 18 H 0.000117 -0.018894 -0.002380 0.000056 0.000029 -0.000236 19 H -0.018894 0.000117 -0.000236 0.000029 0.000056 -0.002380 7 8 9 10 11 12 1 C 0.263245 -0.052126 0.005113 0.001073 0.003618 -0.041138 2 C -0.052126 0.263245 -0.041138 0.003618 0.001073 0.005113 3 C 0.013603 -0.057945 0.356705 -0.038687 0.004235 0.000621 4 C -0.000135 0.006915 -0.042715 0.358329 -0.040510 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040510 0.358329 -0.042715 6 C -0.057945 0.013603 0.000621 0.004235 -0.038687 0.356705 7 C 5.804138 -0.111786 -0.000196 0.000009 -0.000180 -0.008379 8 C -0.111786 5.804138 -0.008379 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008379 0.588677 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581822 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581822 -0.005079 12 H -0.008379 -0.000196 0.000019 -0.000179 -0.005079 0.588677 13 H 0.329673 0.000914 0.000002 0.000000 0.000001 0.000385 14 H 0.000914 0.329673 0.000385 0.000001 0.000000 0.000002 15 S 0.142026 0.142026 0.000125 0.000002 0.000002 0.000125 16 O -0.049697 -0.049697 0.000000 0.000000 0.000000 0.000000 17 O -0.053033 -0.053033 -0.000002 0.000000 0.000000 -0.000002 18 H 0.003362 0.344105 0.002088 -0.000004 0.000000 0.000002 19 H 0.344105 0.003362 0.000002 0.000000 -0.000004 0.002088 13 14 15 16 17 18 1 C -0.025076 -0.002316 -0.019222 0.001387 -0.000854 0.000117 2 C -0.002316 -0.025076 -0.019222 0.001387 -0.000854 -0.018894 3 C -0.000221 -0.002736 -0.001690 -0.000034 -0.000176 -0.002380 4 C 0.000030 -0.000058 -0.000149 0.000000 0.000002 0.000056 5 C -0.000058 0.000030 -0.000149 0.000000 0.000002 0.000029 6 C -0.002736 -0.000221 -0.001690 -0.000034 -0.000176 -0.000236 7 C 0.329673 0.000914 0.142026 -0.049697 -0.053033 0.003362 8 C 0.000914 0.329673 0.142026 -0.049697 -0.053033 0.344105 9 H 0.000002 0.000385 0.000125 0.000000 -0.000002 0.002088 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 -0.000004 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 12 H 0.000385 0.000002 0.000125 0.000000 -0.000002 0.000002 13 H 0.512667 0.000645 -0.007661 0.001481 0.001577 -0.000122 14 H 0.000645 0.512667 -0.007661 0.001481 0.001577 -0.024455 15 S -0.007661 -0.007661 13.792221 0.437217 0.448016 -0.014154 16 O 0.001481 0.001481 0.437217 8.219976 -0.043591 0.000637 17 O 0.001577 0.001577 0.448016 -0.043591 8.218224 0.001144 18 H -0.000122 -0.024455 -0.014154 0.000637 0.001144 0.492231 19 H -0.024455 -0.000122 -0.014154 0.000637 0.001144 0.000000 19 1 C -0.018894 2 C 0.000117 3 C -0.000236 4 C 0.000029 5 C 0.000056 6 C -0.002380 7 C 0.344105 8 C 0.003362 9 H 0.000002 10 H 0.000000 11 H -0.000004 12 H 0.002088 13 H -0.024455 14 H -0.000122 15 S -0.014154 16 O 0.000637 17 O 0.001144 18 H 0.000000 19 H 0.492231 Mulliken charges: 1 1 C 0.126911 2 C 0.126911 3 C -0.178292 4 C -0.127609 5 C -0.127609 6 C -0.178292 7 C -0.574514 8 C -0.574514 9 H 0.139567 10 H 0.140757 11 H 0.140757 12 H 0.139567 13 H 0.215268 14 H 0.215268 15 S 1.123992 16 O -0.521150 17 O -0.519966 18 H 0.216472 19 H 0.216472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126911 2 C 0.126911 3 C -0.038724 4 C 0.013149 5 C 0.013149 6 C -0.038724 7 C -0.142774 8 C -0.142774 15 S 1.123992 16 O -0.521150 17 O -0.519966 Electronic spatial extent (au): = 1908.1052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9877 Y= 0.0000 Z= -1.5060 Tot= 5.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1491 YY= -59.5826 ZZ= -76.3925 XY= 0.0000 XZ= -2.0449 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4411 YY= 12.1255 ZZ= -4.6844 XY= 0.0000 XZ= -2.0449 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1263 YYY= 0.0000 ZZZ= -6.1851 XYY= 5.5024 XXY= 0.0000 XXZ= 7.2374 XZZ= 2.8170 YZZ= 0.0000 YYZ= 1.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6624 YYYY= -438.9927 ZZZZ= -206.4076 XXXY= 0.0000 XXXZ= 6.3521 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.8931 ZZZY= 0.0000 XXYY= -347.0968 XXZZ= -378.5978 YYZZ= -112.8938 XXYZ= 0.0000 YYXZ= -0.9683 ZZXY= 0.0000 N-N= 7.104532126332D+02 E-N=-3.436327718401D+03 KE= 8.524609536615D+02 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|24 -Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.7277221268,-0.7031842285,-0.1 256183678|C,0.7277206425,0.7031887536,-0.1255833475|C,1.9242928129,1.4 012990818,0.0461737832|C,3.1191395976,0.6987603381,0.2044376714|C,3.11 91410738,-0.6987671861,0.2044029043|C,1.9242957734,-1.4013005747,0.046 1040284|C,-0.6226125837,-1.3468638668,-0.3083888816|C,-0.6226154074,1. 346874721,-0.3083218221|H,1.9232491905,2.488077601,0.0583781403|H,4.05 0699983,1.2418656928,0.3360796423|H,4.05070261,-1.2418771198,0.3360178 48|H,1.923254444,-2.4880797006,0.0582542866|H,-0.8200225816,-1.6689963 07,-1.3364512447|H,-0.8200261589,1.6690579023,-1.3363681385|S,-1.81785 99834,-0.0000052707,0.0708842491|O,-2.9264928853,0.0000179322,-0.89380 8172|O,-2.0826582613,-0.0000410924,1.5170891353|H,-0.8231079495,2.1745 890881,0.3775802723|H,-0.8231034433,-2.1746127641,0.3774720132||Versio n=EM64W-G09RevD.01|State=1-A|HF=-858.2459318|RMSD=3.124e-009|RMSF=4.20 1e-006|Dipole=1.9756619,0.0000149,-0.5463358|Quadrupole=-5.6023867,9.0 14982,-3.4125953,-0.0000489,1.4706639,0.0003108|PG=C01 [X(C8H8O2S1)]|| @ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 24 minutes 7.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:33:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7277221268,-0.7031842285,-0.1256183678 C,0,0.7277206425,0.7031887536,-0.1255833475 C,0,1.9242928129,1.4012990818,0.0461737832 C,0,3.1191395976,0.6987603381,0.2044376714 C,0,3.1191410738,-0.6987671861,0.2044029043 C,0,1.9242957734,-1.4013005747,0.0461040284 C,0,-0.6226125837,-1.3468638668,-0.3083888816 C,0,-0.6226154074,1.346874721,-0.3083218221 H,0,1.9232491905,2.488077601,0.0583781403 H,0,4.050699983,1.2418656928,0.3360796423 H,0,4.05070261,-1.2418771198,0.336017848 H,0,1.923254444,-2.4880797006,0.0582542866 H,0,-0.8200225816,-1.668996307,-1.3364512447 H,0,-0.8200261589,1.6690579023,-1.3363681385 S,0,-1.8178599834,-0.0000052707,0.0708842491 O,0,-2.9264928853,0.0000179322,-0.893808172 O,0,-2.0826582613,-0.0000410924,1.5170891353 H,0,-0.8231079495,2.1745890881,0.3775802723 H,0,-0.8231034433,-2.1746127641,0.3774720132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.507 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3959 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.507 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.8402 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.8402 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4696 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4702 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0068 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.285 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.7064 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0068 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.285 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.7064 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7532 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0416 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.2051 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2371 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.7644 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9967 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2371 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9967 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.7644 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7532 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0416 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.2051 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 113.6376 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 104.1448 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 114.3009 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.9562 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 109.4533 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 107.7981 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 113.6376 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 104.1448 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 114.3009 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 106.9562 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 109.4533 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 107.7981 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 94.0914 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.7748 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 108.6442 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.7748 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 108.6442 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 120.6528 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5399 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5399 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6186 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2569 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8874 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.237 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 98.5309 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -17.4839 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -134.849 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -81.9538 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 162.0314 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 44.6663 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.6186 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.2569 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.8874 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.237 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -98.5309 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 17.4839 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 134.849 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 81.9538 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -162.0314 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -44.6663 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.6201 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.8753 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.2553 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.2494 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.5035 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.5035 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6201 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.2553 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.8753 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.2494 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 23.4946 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 137.5403 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -87.7526 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -97.1104 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 16.9353 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 151.6424 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 145.2728 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -100.6815 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 34.0256 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -23.4946 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -137.5404 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 87.7526 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 97.1104 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -16.9354 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -151.6424 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -145.2728 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 100.6815 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -34.0256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727722 -0.703184 -0.125618 2 6 0 0.727721 0.703189 -0.125583 3 6 0 1.924293 1.401299 0.046174 4 6 0 3.119140 0.698760 0.204438 5 6 0 3.119141 -0.698767 0.204403 6 6 0 1.924296 -1.401301 0.046104 7 6 0 -0.622613 -1.346864 -0.308389 8 6 0 -0.622615 1.346875 -0.308322 9 1 0 1.923249 2.488078 0.058378 10 1 0 4.050700 1.241866 0.336080 11 1 0 4.050703 -1.241877 0.336018 12 1 0 1.923254 -2.488080 0.058254 13 1 0 -0.820023 -1.668996 -1.336451 14 1 0 -0.820026 1.669058 -1.336368 15 16 0 -1.817860 -0.000005 0.070884 16 8 0 -2.926493 0.000018 -0.893808 17 8 0 -2.082658 -0.000041 1.517089 18 1 0 -0.823108 2.174589 0.377580 19 1 0 -0.823103 -2.174613 0.377472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406373 0.000000 3 C 2.426962 1.395938 0.000000 4 C 2.791642 2.414087 1.395087 0.000000 5 C 2.414087 2.791642 2.421359 1.397528 0.000000 6 C 1.395938 2.426962 2.802600 2.421359 1.395087 7 C 1.507028 2.461612 3.763621 4.295146 3.831932 8 C 2.461612 1.507028 2.572036 3.831932 4.295146 9 H 3.412813 2.156144 1.086848 2.157115 3.406972 10 H 3.877959 3.397867 2.151993 1.086323 2.156663 11 H 3.397867 3.877959 3.404704 2.156663 1.086323 12 H 2.156144 3.412813 3.889398 3.406972 2.157115 13 H 2.189617 3.080418 4.343919 4.847433 4.339653 14 H 3.080418 2.189617 3.084543 4.339653 4.847433 15 S 2.648219 2.648219 3.995995 4.987993 4.987993 16 O 3.799723 3.799723 5.135881 6.184178 6.184178 17 O 3.330336 3.330336 4.492550 5.410183 5.410183 18 H 3.307546 2.196193 2.873329 4.212999 4.881341 19 H 2.196193 3.307546 4.521625 4.881341 4.213000 6 7 8 9 10 6 C 0.000000 7 C 2.572036 0.000000 8 C 3.763621 2.693739 0.000000 9 H 3.889398 4.617652 2.813937 0.000000 10 H 3.404704 5.381144 4.718703 2.481171 0.000000 11 H 2.151993 4.718703 5.381144 4.302988 2.483743 12 H 1.086848 2.813937 4.617652 4.976157 4.302988 13 H 3.084543 1.095286 3.192413 5.172268 5.915608 14 H 4.343919 3.192413 1.095286 3.184599 5.167548 15 S 3.995995 1.840243 1.840243 4.492951 6.004379 16 O 5.135882 2.732155 2.732155 5.533272 7.192776 17 O 4.492550 2.697783 2.697783 4.936179 6.368296 18 H 4.521625 3.593241 1.093513 2.782560 4.962429 19 H 2.873329 1.093513 3.593241 5.420789 5.952142 11 12 13 14 15 11 H 0.000000 12 H 2.481171 0.000000 13 H 5.167548 3.184599 0.000000 14 H 5.915608 5.172268 3.338054 0.000000 15 S 6.004379 4.492951 2.400376 2.400376 0.000000 16 O 7.192776 5.533272 2.723740 2.723739 1.469591 17 O 6.368297 4.936180 3.538694 3.538693 1.470247 18 H 5.952142 5.420789 4.208451 1.786950 2.410903 19 H 4.962429 2.782561 1.786950 4.208451 2.410903 16 17 18 19 16 O 0.000000 17 O 2.554307 0.000000 18 H 3.281679 2.759341 0.000000 19 H 3.281679 2.759342 4.349202 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 -0.709233 0.703187 -0.173987 2 6 0 -0.709233 -0.703186 -0.173987 3 6 0 -1.909503 -1.401300 -0.030347 4 6 0 -3.107732 -0.698764 0.099880 5 6 0 -3.107732 0.698764 0.099880 6 6 0 -1.909503 1.401300 -0.030347 7 6 0 0.645016 1.346869 -0.325034 8 6 0 0.645016 -1.346869 -0.325034 9 1 0 -1.908746 -2.488079 -0.018148 10 1 0 -4.042122 -1.241872 0.209633 11 1 0 -4.042123 1.241871 0.209633 12 1 0 -1.908747 2.488079 -0.018148 13 1 0 0.866473 1.669027 -1.348178 14 1 0 0.866473 -1.669027 -1.348178 15 16 0 1.831042 0.000000 0.082122 16 8 0 2.961987 0.000000 -0.856315 17 8 0 2.061863 0.000000 1.534137 18 1 0 0.829373 -2.174601 0.365359 19 1 0 0.829372 2.174601 0.365359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007876 0.6678194 0.5983368 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 710.4532126332 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\C Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.245931794 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10865436D+02 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. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.35D+02 6.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 1.93D+01 1.20D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.87D-01 9.10D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-03 9.20D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.14D-06 3.17D-04. 50 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.07D-09 8.55D-06. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.55D-12 2.18D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 97.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60364 Alpha occ. eigenvalues -- -0.52902 -0.49750 -0.49337 -0.48296 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32327 -0.31127 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02315 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08927 0.09562 0.09975 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17209 0.18820 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31825 0.36238 0.40718 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47836 0.48743 0.49817 0.50119 0.51486 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56928 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60505 0.61418 0.62688 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79270 0.81319 0.81799 0.81931 0.83888 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86187 0.86339 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93797 0.94812 0.95282 Alpha virt. eigenvalues -- 0.98664 1.01053 1.03303 1.05496 1.06982 Alpha virt. eigenvalues -- 1.08545 1.12501 1.13936 1.15119 1.18579 Alpha virt. eigenvalues -- 1.19232 1.21227 1.21670 1.22639 1.37000 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45549 1.46080 Alpha virt. eigenvalues -- 1.48277 1.48512 1.56866 1.64611 1.68948 Alpha virt. eigenvalues -- 1.74310 1.78199 1.78621 1.79735 1.81470 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83568 1.87079 1.87757 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90799 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03865 2.05773 2.06212 2.07083 2.10598 Alpha virt. eigenvalues -- 2.13061 2.14750 2.16630 2.20001 2.21370 Alpha virt. eigenvalues -- 2.24833 2.25895 2.29884 2.31066 2.31797 Alpha virt. eigenvalues -- 2.36676 2.40849 2.45341 2.57608 2.62669 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76661 Alpha virt. eigenvalues -- 2.76965 2.83564 2.91474 3.07113 3.39117 Alpha virt. eigenvalues -- 3.85644 3.92705 3.98204 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16193 4.20363 4.29582 4.37400 4.39023 Alpha virt. eigenvalues -- 4.70035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784348 0.549054 -0.018662 -0.044118 -0.017185 0.504726 2 C 0.549054 4.784348 0.504726 -0.017185 -0.044118 -0.018662 3 C -0.018662 0.504726 4.981302 0.523064 -0.026196 -0.057002 4 C -0.044118 -0.017185 0.523064 4.862618 0.543250 -0.026196 5 C -0.017185 -0.044118 -0.026196 0.543250 4.862618 0.523064 6 C 0.504726 -0.018662 -0.057002 -0.026196 0.523064 4.981302 7 C 0.263245 -0.052126 0.013603 -0.000135 0.006915 -0.057945 8 C -0.052126 0.263245 -0.057945 0.006915 -0.000135 0.013603 9 H 0.005113 -0.041138 0.356705 -0.042715 0.004382 0.000621 10 H 0.001073 0.003618 -0.038687 0.358329 -0.040510 0.004235 11 H 0.003618 0.001073 0.004235 -0.040510 0.358329 -0.038687 12 H -0.041138 0.005113 0.000621 0.004382 -0.042715 0.356705 13 H -0.025076 -0.002316 -0.000221 0.000030 -0.000058 -0.002736 14 H -0.002316 -0.025076 -0.002736 -0.000058 0.000030 -0.000221 15 S -0.019222 -0.019222 -0.001690 -0.000149 -0.000149 -0.001690 16 O 0.001387 0.001387 -0.000034 0.000000 0.000000 -0.000034 17 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 18 H 0.000117 -0.018894 -0.002380 0.000056 0.000029 -0.000236 19 H -0.018894 0.000117 -0.000236 0.000029 0.000056 -0.002380 7 8 9 10 11 12 1 C 0.263245 -0.052126 0.005113 0.001073 0.003618 -0.041138 2 C -0.052126 0.263245 -0.041138 0.003618 0.001073 0.005113 3 C 0.013603 -0.057945 0.356705 -0.038687 0.004235 0.000621 4 C -0.000135 0.006915 -0.042715 0.358329 -0.040510 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040510 0.358329 -0.042715 6 C -0.057945 0.013603 0.000621 0.004235 -0.038687 0.356705 7 C 5.804138 -0.111786 -0.000196 0.000009 -0.000180 -0.008379 8 C -0.111786 5.804138 -0.008379 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008379 0.588677 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581822 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581822 -0.005079 12 H -0.008379 -0.000196 0.000019 -0.000179 -0.005079 0.588677 13 H 0.329673 0.000914 0.000002 0.000000 0.000001 0.000385 14 H 0.000914 0.329673 0.000385 0.000001 0.000000 0.000002 15 S 0.142026 0.142026 0.000125 0.000002 0.000002 0.000125 16 O -0.049697 -0.049697 0.000000 0.000000 0.000000 0.000000 17 O -0.053033 -0.053033 -0.000002 0.000000 0.000000 -0.000002 18 H 0.003362 0.344105 0.002088 -0.000004 0.000000 0.000002 19 H 0.344105 0.003362 0.000002 0.000000 -0.000004 0.002088 13 14 15 16 17 18 1 C -0.025076 -0.002316 -0.019222 0.001387 -0.000854 0.000117 2 C -0.002316 -0.025076 -0.019222 0.001387 -0.000854 -0.018894 3 C -0.000221 -0.002736 -0.001690 -0.000034 -0.000176 -0.002380 4 C 0.000030 -0.000058 -0.000149 0.000000 0.000002 0.000056 5 C -0.000058 0.000030 -0.000149 0.000000 0.000002 0.000029 6 C -0.002736 -0.000221 -0.001690 -0.000034 -0.000176 -0.000236 7 C 0.329673 0.000914 0.142026 -0.049697 -0.053033 0.003362 8 C 0.000914 0.329673 0.142026 -0.049697 -0.053033 0.344105 9 H 0.000002 0.000385 0.000125 0.000000 -0.000002 0.002088 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 -0.000004 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 0.000000 12 H 0.000385 0.000002 0.000125 0.000000 -0.000002 0.000002 13 H 0.512667 0.000645 -0.007661 0.001481 0.001577 -0.000122 14 H 0.000645 0.512667 -0.007661 0.001481 0.001577 -0.024455 15 S -0.007661 -0.007661 13.792221 0.437217 0.448016 -0.014154 16 O 0.001481 0.001481 0.437217 8.219976 -0.043591 0.000637 17 O 0.001577 0.001577 0.448016 -0.043591 8.218225 0.001144 18 H -0.000122 -0.024455 -0.014154 0.000637 0.001144 0.492231 19 H -0.024455 -0.000122 -0.014154 0.000637 0.001144 0.000000 19 1 C -0.018894 2 C 0.000117 3 C -0.000236 4 C 0.000029 5 C 0.000056 6 C -0.002380 7 C 0.344105 8 C 0.003362 9 H 0.000002 10 H 0.000000 11 H -0.000004 12 H 0.002088 13 H -0.024455 14 H -0.000122 15 S -0.014154 16 O 0.000637 17 O 0.001144 18 H 0.000000 19 H 0.492231 Mulliken charges: 1 1 C 0.126911 2 C 0.126911 3 C -0.178291 4 C -0.127609 5 C -0.127609 6 C -0.178291 7 C -0.574513 8 C -0.574513 9 H 0.139567 10 H 0.140757 11 H 0.140757 12 H 0.139567 13 H 0.215268 14 H 0.215268 15 S 1.123992 16 O -0.521150 17 O -0.519966 18 H 0.216472 19 H 0.216472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126911 2 C 0.126911 3 C -0.038724 4 C 0.013148 5 C 0.013148 6 C -0.038724 7 C -0.142774 8 C -0.142774 15 S 1.123992 16 O -0.521150 17 O -0.519966 APT charges: 1 1 C 0.005762 2 C 0.005762 3 C -0.012048 4 C -0.021610 5 C -0.021610 6 C -0.012048 7 C -0.105466 8 C -0.105466 9 H 0.026342 10 H 0.020238 11 H 0.020238 12 H 0.026342 13 H -0.007084 14 H -0.007084 15 S 1.687664 16 O -0.789718 17 O -0.742924 18 H 0.016355 19 H 0.016355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005762 2 C 0.005762 3 C 0.014293 4 C -0.001372 5 C -0.001372 6 C 0.014293 7 C -0.096195 8 C -0.096195 15 S 1.687664 16 O -0.789718 17 O -0.742924 Electronic spatial extent (au): = 1908.1052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9877 Y= 0.0000 Z= -1.5060 Tot= 5.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1492 YY= -59.5826 ZZ= -76.3925 XY= 0.0000 XZ= -2.0450 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4411 YY= 12.1255 ZZ= -4.6844 XY= 0.0000 XZ= -2.0450 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1263 YYY= 0.0000 ZZZ= -6.1851 XYY= 5.5023 XXY= 0.0000 XXZ= 7.2374 XZZ= 2.8170 YZZ= 0.0000 YYZ= 1.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6625 YYYY= -438.9927 ZZZZ= -206.4077 XXXY= 0.0000 XXXZ= 6.3521 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.8931 ZZZY= 0.0000 XXYY= -347.0967 XXZZ= -378.5978 YYZZ= -112.8938 XXYZ= 0.0000 YYXZ= -0.9683 ZZXY= 0.0000 N-N= 7.104532126332D+02 E-N=-3.436327717638D+03 KE= 8.524609541024D+02 Exact polarizability: 130.929 0.000 102.674 -6.128 0.000 58.477 Approx polarizability: 193.479 0.000 175.788 -13.907 0.000 102.425 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 --- -2.7270 -0.0018 -0.0006 0.0006 1.7187 2.9654 Low frequencies --- 57.0251 147.4568 238.1149 Diagonal vibrational polarizability: 17.0839427 7.5033081 34.5826150 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 -- 57.0250 147.4568 238.1149 Red. masses -- 5.4474 4.2612 4.0635 Frc consts -- 0.0104 0.0546 0.1357 IR Inten -- 3.8895 0.3034 6.6944 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.11 -0.01 0.02 -0.05 0.02 0.00 0.25 2 6 0.02 0.00 -0.11 0.01 0.02 0.05 0.02 0.00 0.25 3 6 0.04 0.00 0.03 0.03 0.01 0.23 0.01 0.00 0.14 4 6 0.05 0.00 0.18 0.02 0.00 0.15 -0.02 0.00 -0.15 5 6 0.05 0.00 0.18 -0.02 0.00 -0.15 -0.02 0.00 -0.15 6 6 0.04 0.00 0.03 -0.03 0.01 -0.23 0.01 0.00 0.14 7 6 0.02 -0.02 -0.21 0.00 0.03 0.10 0.00 -0.03 -0.06 8 6 0.02 0.02 -0.21 0.00 0.03 -0.10 0.00 0.03 -0.06 9 1 0.04 0.00 0.04 0.06 0.01 0.39 0.01 0.00 0.13 10 1 0.07 0.00 0.30 0.04 0.00 0.29 -0.05 0.00 -0.39 11 1 0.07 0.00 0.30 -0.04 0.00 -0.29 -0.05 0.00 -0.39 12 1 0.04 0.00 0.04 -0.06 0.01 -0.39 0.01 0.00 0.13 13 1 0.03 -0.19 -0.26 0.09 0.17 0.17 -0.22 -0.19 -0.16 14 1 0.03 0.19 -0.26 -0.09 0.17 -0.17 -0.22 0.19 -0.16 15 16 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.07 16 8 0.15 0.00 0.20 0.00 0.15 0.00 0.09 0.00 0.02 17 8 -0.30 0.00 0.03 0.00 -0.24 0.00 -0.12 0.00 -0.06 18 1 0.02 -0.08 -0.34 0.06 -0.06 -0.23 0.16 -0.08 -0.23 19 1 0.02 0.08 -0.34 -0.06 -0.06 0.23 0.16 0.08 -0.23 4 5 6 A A A Frequencies -- 246.6154 301.4487 315.3383 Red. masses -- 4.8771 3.9247 3.4473 Frc consts -- 0.1748 0.2101 0.2020 IR Inten -- 2.2552 2.6275 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.02 -0.08 0.00 -0.01 0.02 -0.15 0.02 2 6 -0.02 -0.12 0.02 -0.08 0.00 -0.01 -0.02 -0.15 -0.02 3 6 -0.10 -0.01 -0.03 -0.10 0.01 0.00 -0.10 -0.04 0.03 4 6 -0.05 0.10 -0.04 -0.11 0.00 0.00 -0.04 0.08 0.04 5 6 0.05 0.10 0.04 -0.11 0.00 0.00 0.04 0.08 -0.04 6 6 0.10 -0.01 0.03 -0.10 -0.01 0.00 0.10 -0.04 -0.03 7 6 -0.02 -0.14 -0.13 -0.04 -0.07 -0.12 -0.02 -0.07 0.16 8 6 0.02 -0.14 0.13 -0.04 0.07 -0.12 0.02 -0.07 -0.16 9 1 -0.22 -0.01 -0.04 -0.11 0.01 -0.01 -0.23 -0.04 0.04 10 1 -0.09 0.17 -0.07 -0.11 -0.01 0.00 -0.08 0.16 0.08 11 1 0.09 0.17 0.07 -0.11 0.01 0.00 0.08 0.16 -0.08 12 1 0.22 -0.01 0.04 -0.11 -0.01 -0.01 0.23 -0.04 -0.04 13 1 -0.03 -0.35 -0.20 -0.02 -0.38 -0.22 -0.04 0.21 0.24 14 1 0.03 -0.35 0.20 -0.02 0.38 -0.22 0.04 0.21 -0.24 15 16 0.00 0.00 0.00 0.08 0.00 0.07 0.00 0.01 0.00 16 8 0.00 0.37 0.00 0.09 0.00 0.08 0.00 0.01 0.00 17 8 0.00 -0.10 0.00 0.29 0.00 0.04 0.00 0.22 0.00 18 1 0.02 0.01 0.31 -0.05 -0.16 -0.39 0.12 -0.22 -0.37 19 1 -0.02 0.01 -0.31 -0.05 0.16 -0.39 -0.12 -0.22 0.37 7 8 9 A A A Frequencies -- 350.1287 431.7716 460.5984 Red. masses -- 4.2869 2.8902 5.3896 Frc consts -- 0.3096 0.3175 0.6737 IR Inten -- 1.0699 3.6804 27.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 -0.02 0.00 -0.17 -0.02 -0.15 -0.06 2 6 -0.06 0.00 -0.01 -0.02 0.00 -0.17 0.02 -0.15 0.06 3 6 -0.10 0.02 -0.04 0.02 0.01 0.21 -0.07 -0.06 0.02 4 6 -0.11 0.00 0.04 -0.02 0.00 -0.09 -0.03 0.07 -0.05 5 6 -0.11 0.00 0.04 -0.02 0.00 -0.09 0.03 0.07 0.05 6 6 -0.10 -0.02 -0.04 0.02 -0.01 0.21 0.07 -0.06 -0.02 7 6 -0.02 0.04 0.10 -0.01 0.03 -0.01 -0.15 0.13 -0.05 8 6 -0.02 -0.04 0.10 -0.01 -0.03 -0.01 0.15 0.13 0.05 9 1 -0.11 0.02 -0.07 0.06 0.01 0.57 -0.21 -0.06 0.02 10 1 -0.09 -0.02 0.09 -0.02 0.00 -0.12 -0.08 0.13 -0.12 11 1 -0.09 0.02 0.09 -0.02 0.00 -0.12 0.08 0.13 0.12 12 1 -0.11 -0.02 -0.07 0.06 -0.01 0.57 0.21 -0.06 -0.02 13 1 -0.09 0.39 0.19 0.11 0.16 0.06 -0.15 0.14 -0.04 14 1 -0.09 -0.39 0.19 0.11 -0.16 0.06 0.15 0.14 0.04 15 16 0.09 0.00 -0.12 -0.01 0.00 0.00 0.00 0.19 0.00 16 8 0.30 0.00 0.12 0.01 0.00 0.03 0.00 -0.20 0.00 17 8 -0.03 0.00 -0.10 0.04 0.00 -0.01 0.00 -0.22 0.00 18 1 -0.02 0.18 0.36 -0.12 0.06 0.12 0.42 0.20 0.06 19 1 -0.02 -0.18 0.36 -0.12 -0.06 0.12 -0.42 0.20 -0.06 10 11 12 A A A Frequencies -- 506.0859 527.0086 561.3801 Red. masses -- 3.1201 11.3736 6.3883 Frc consts -- 0.4708 1.8612 1.1862 IR Inten -- 1.2097 41.8153 4.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.20 0.01 0.00 -0.06 -0.20 -0.03 -0.02 2 6 0.01 -0.02 -0.20 0.01 0.00 -0.06 0.20 -0.03 0.02 3 6 0.01 0.01 -0.08 -0.11 0.11 0.03 0.19 0.11 0.02 4 6 0.04 0.03 0.20 -0.22 0.00 0.01 0.18 0.16 -0.08 5 6 -0.04 0.03 -0.20 -0.22 0.00 0.01 -0.18 0.16 0.08 6 6 -0.01 0.01 0.08 -0.11 -0.11 0.03 -0.19 0.11 -0.02 7 6 -0.05 -0.01 0.01 0.16 -0.06 0.01 -0.25 -0.11 0.02 8 6 0.05 -0.01 -0.01 0.16 0.06 0.01 0.25 -0.11 -0.02 9 1 -0.03 0.01 -0.06 -0.14 0.11 0.14 0.02 0.11 0.04 10 1 0.08 0.02 0.44 -0.16 -0.10 0.05 0.28 -0.02 -0.17 11 1 -0.08 0.02 -0.44 -0.16 0.10 0.05 -0.28 -0.02 0.17 12 1 0.03 0.01 0.06 -0.14 -0.11 0.14 -0.02 0.11 -0.04 13 1 -0.24 -0.24 -0.11 0.23 -0.15 0.00 -0.25 -0.03 0.04 14 1 0.24 -0.24 0.11 0.23 0.15 0.00 0.25 -0.03 -0.04 15 16 0.00 0.03 0.00 0.30 0.00 0.09 0.00 -0.10 0.00 16 8 0.00 -0.04 0.00 -0.03 0.00 -0.41 0.00 -0.01 0.00 17 8 0.00 -0.03 0.00 -0.32 0.00 0.23 0.00 0.03 0.00 18 1 -0.05 0.15 0.21 0.10 -0.02 -0.06 0.23 -0.15 -0.06 19 1 0.05 0.15 -0.21 0.10 0.02 -0.06 -0.23 -0.15 0.06 13 14 15 A A A Frequencies -- 623.3777 686.9270 713.2020 Red. masses -- 6.3308 4.0766 3.3553 Frc consts -- 1.4495 1.1334 1.0055 IR Inten -- 3.6481 5.2360 1.7720 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.02 0.02 0.01 0.03 0.02 0.00 0.20 2 6 0.18 0.00 0.02 0.02 -0.01 0.03 -0.02 0.00 -0.20 3 6 -0.01 0.28 0.00 0.03 0.02 0.00 0.02 0.01 0.16 4 6 -0.20 0.02 0.03 0.05 0.01 0.01 -0.03 -0.01 -0.17 5 6 -0.20 -0.02 0.03 0.05 -0.01 0.01 0.03 -0.01 0.17 6 6 -0.01 -0.28 0.00 0.03 -0.02 0.00 -0.02 0.01 -0.16 7 6 0.15 0.17 -0.06 -0.18 0.28 -0.07 0.02 -0.03 0.09 8 6 0.15 -0.17 -0.06 -0.18 -0.28 -0.07 -0.02 -0.03 -0.09 9 1 -0.04 0.28 -0.09 0.03 0.02 -0.15 0.05 0.01 0.36 10 1 -0.08 -0.20 -0.06 0.03 0.01 -0.13 -0.04 0.00 -0.25 11 1 -0.08 0.20 -0.06 0.03 -0.01 -0.13 0.04 0.00 0.25 12 1 -0.04 -0.28 -0.09 0.03 -0.02 -0.15 -0.05 0.01 -0.36 13 1 0.19 0.13 -0.06 -0.22 0.24 -0.09 -0.15 -0.31 -0.04 14 1 0.19 -0.13 -0.06 -0.22 -0.24 -0.09 0.15 -0.31 0.04 15 16 -0.12 0.00 -0.01 0.08 0.00 0.04 0.00 0.05 0.00 16 8 -0.07 0.00 0.11 0.03 0.00 -0.07 0.00 -0.02 0.00 17 8 0.08 0.00 -0.06 -0.01 0.00 0.09 0.00 0.00 0.00 18 1 0.26 -0.12 -0.03 -0.33 -0.32 -0.07 -0.16 0.15 0.18 19 1 0.26 0.12 -0.03 -0.33 0.32 -0.07 0.16 0.15 -0.18 16 17 18 A A A Frequencies -- 761.7384 781.8944 790.1042 Red. masses -- 1.2546 3.5605 4.8610 Frc consts -- 0.4289 1.2825 1.7879 IR Inten -- 35.5128 4.2094 26.9444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.03 -0.10 -0.03 -0.04 -0.04 -0.09 2 6 -0.01 -0.01 -0.03 0.03 0.10 -0.03 0.04 -0.04 0.09 3 6 -0.01 -0.04 0.05 0.09 0.21 0.01 0.08 0.01 -0.03 4 6 0.00 0.00 0.06 0.02 0.02 0.03 0.13 0.04 0.02 5 6 0.00 0.00 0.06 0.02 -0.02 0.03 -0.13 0.04 -0.02 6 6 -0.01 0.04 0.05 0.09 -0.21 0.01 -0.08 0.01 0.03 7 6 0.03 0.00 -0.02 -0.15 -0.16 0.03 0.18 -0.19 0.07 8 6 0.03 0.00 -0.02 -0.15 0.16 0.03 -0.18 -0.19 -0.07 9 1 -0.08 -0.05 -0.38 0.17 0.22 -0.19 0.01 0.02 -0.18 10 1 -0.08 0.02 -0.55 0.08 -0.14 -0.27 0.20 -0.09 -0.04 11 1 -0.08 -0.02 -0.55 0.08 0.14 -0.27 -0.20 -0.09 0.04 12 1 -0.08 0.05 -0.38 0.17 -0.22 -0.19 -0.01 0.02 0.18 13 1 0.11 0.07 0.02 -0.19 -0.09 0.05 0.39 -0.28 0.09 14 1 0.11 -0.07 0.02 -0.19 0.09 0.05 -0.39 -0.28 -0.09 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.21 0.00 16 8 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 -0.07 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 18 1 0.02 0.07 0.06 -0.33 0.13 0.04 -0.17 -0.13 -0.01 19 1 0.02 -0.07 0.06 -0.33 -0.13 0.04 0.17 -0.13 0.01 19 20 21 A A A Frequencies -- 864.0182 882.1570 922.3825 Red. masses -- 3.3531 1.5384 1.6922 Frc consts -- 1.4748 0.7054 0.8483 IR Inten -- 1.6435 3.8625 4.4962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.06 -0.01 0.02 0.00 0.01 0.00 0.09 2 6 0.03 0.08 0.06 0.01 0.02 0.00 -0.01 0.00 -0.09 3 6 -0.04 0.13 0.04 -0.01 0.05 -0.09 0.01 0.03 0.05 4 6 -0.16 -0.10 0.06 -0.05 -0.03 -0.05 -0.01 -0.01 0.02 5 6 0.16 -0.10 -0.06 0.05 -0.03 0.05 0.01 -0.01 -0.02 6 6 0.04 0.13 -0.04 0.01 0.05 0.09 -0.01 0.03 -0.05 7 6 -0.11 -0.11 0.09 -0.02 -0.06 -0.03 0.00 -0.05 -0.11 8 6 0.11 -0.11 -0.09 0.02 -0.06 0.03 0.00 -0.05 0.11 9 1 0.10 0.12 -0.40 0.12 0.06 0.55 0.00 0.03 -0.23 10 1 -0.24 -0.02 -0.16 -0.02 -0.02 0.32 -0.02 -0.03 -0.17 11 1 0.24 -0.02 0.16 0.02 -0.02 -0.32 0.02 -0.03 0.17 12 1 -0.10 0.12 0.40 -0.12 0.06 -0.55 0.00 0.03 0.23 13 1 -0.09 -0.29 0.03 0.01 0.10 0.03 -0.13 0.40 0.00 14 1 0.09 -0.29 -0.03 -0.01 0.10 -0.03 0.13 0.40 0.00 15 16 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.04 0.00 16 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 18 1 0.16 0.04 0.09 0.04 -0.17 -0.11 -0.13 -0.37 -0.24 19 1 -0.16 0.04 -0.09 -0.04 -0.17 0.11 0.13 -0.37 0.24 22 23 24 A A A Frequencies -- 924.4415 958.5981 992.6702 Red. masses -- 1.5974 1.4719 1.2734 Frc consts -- 0.8043 0.7969 0.7393 IR Inten -- 2.3801 1.7930 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 2 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 -0.01 0.00 -0.09 0.01 0.00 0.05 4 6 0.01 0.00 0.05 0.00 0.00 0.06 -0.01 0.00 -0.10 5 6 0.01 0.00 0.05 0.00 0.00 0.06 0.01 0.00 0.10 6 6 0.00 0.00 -0.05 -0.01 0.00 -0.09 -0.01 0.00 -0.05 7 6 0.00 0.04 0.12 0.00 -0.02 -0.07 0.00 0.00 0.00 8 6 0.00 -0.04 0.12 0.00 0.02 -0.07 0.00 0.00 0.00 9 1 0.03 0.01 0.27 0.07 0.00 0.51 -0.04 0.00 -0.36 10 1 -0.03 0.00 -0.32 -0.04 0.00 -0.32 0.07 0.00 0.59 11 1 -0.03 0.00 -0.32 -0.04 0.00 -0.32 -0.07 0.00 -0.59 12 1 0.03 -0.01 0.27 0.07 0.00 0.51 0.04 0.00 0.36 13 1 -0.02 -0.37 -0.02 -0.07 0.23 -0.01 -0.01 0.01 0.00 14 1 -0.02 0.37 -0.02 -0.07 -0.23 -0.01 0.01 0.01 0.00 15 16 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.06 0.02 0.00 0.04 0.00 0.00 0.00 18 1 0.05 -0.32 -0.23 0.03 0.18 0.12 -0.01 0.00 0.00 19 1 0.05 0.32 -0.23 0.03 -0.18 0.12 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1061.9281 1101.7484 1118.6021 Red. masses -- 2.2985 3.4485 1.6492 Frc consts -- 1.5272 2.4663 1.2158 IR Inten -- 4.8115 126.0533 2.5180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.03 -0.01 0.04 0.01 -0.07 0.05 2 6 -0.04 -0.02 0.00 0.03 0.01 0.04 -0.01 -0.07 -0.05 3 6 -0.09 0.10 0.01 -0.04 -0.01 -0.01 -0.02 0.12 0.01 4 6 0.14 0.14 -0.01 0.02 0.02 0.00 0.01 -0.05 0.00 5 6 0.14 -0.14 -0.01 0.02 -0.02 0.00 -0.01 -0.05 0.00 6 6 -0.09 -0.10 0.01 -0.04 0.01 -0.01 0.02 0.12 -0.01 7 6 0.01 0.00 0.00 0.03 -0.02 -0.03 0.05 0.02 -0.02 8 6 0.01 0.00 0.00 0.03 0.02 -0.03 -0.05 0.02 0.02 9 1 -0.54 0.11 0.06 -0.18 -0.01 0.08 -0.16 0.13 -0.01 10 1 0.05 0.33 -0.01 -0.03 0.09 0.00 0.18 -0.33 -0.04 11 1 0.05 -0.33 -0.01 -0.03 -0.09 0.00 -0.18 -0.33 0.04 12 1 -0.54 -0.11 0.06 -0.18 0.01 0.08 0.16 0.13 0.01 13 1 0.01 0.00 0.00 0.16 0.10 0.04 0.27 0.03 0.03 14 1 0.01 0.00 0.00 0.16 -0.10 0.04 -0.27 0.03 -0.03 15 16 -0.01 0.00 0.00 0.13 0.00 0.05 0.00 -0.02 0.00 16 8 0.02 0.00 -0.01 -0.18 0.00 0.13 0.00 0.01 0.00 17 8 0.01 0.00 0.03 -0.06 0.00 -0.25 0.00 0.01 0.00 18 1 0.16 0.04 0.01 -0.57 -0.10 0.00 0.44 0.11 0.00 19 1 0.16 -0.04 0.01 -0.57 0.10 0.00 -0.44 0.11 0.00 28 29 30 A A A Frequencies -- 1139.7174 1142.1961 1192.7094 Red. masses -- 1.3526 1.4533 1.7246 Frc consts -- 1.0352 1.1171 1.4455 IR Inten -- 75.0611 0.0600 0.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.05 -0.07 -0.05 0.11 0.08 -0.04 2 6 0.01 0.00 0.05 0.05 -0.07 0.05 -0.11 0.08 0.04 3 6 -0.01 0.00 -0.01 -0.02 0.07 -0.01 -0.05 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.07 0.01 -0.01 5 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.07 0.01 0.01 6 6 -0.01 0.00 -0.01 0.02 0.07 0.01 0.05 -0.02 0.00 7 6 -0.01 0.00 -0.01 0.02 0.04 0.02 0.02 -0.06 0.02 8 6 -0.01 0.00 -0.01 -0.02 0.04 -0.02 -0.02 -0.06 -0.02 9 1 -0.03 0.00 0.06 -0.24 0.08 0.06 -0.08 -0.01 0.03 10 1 0.00 0.01 0.00 0.10 -0.22 0.00 0.19 -0.19 -0.02 11 1 0.00 -0.01 0.00 -0.10 -0.22 0.00 -0.19 -0.19 0.02 12 1 -0.03 0.00 0.06 0.24 0.08 -0.06 0.08 -0.01 -0.03 13 1 0.56 -0.10 0.08 -0.34 0.01 -0.06 -0.54 0.11 -0.04 14 1 0.56 0.10 0.08 0.34 0.01 0.06 0.54 0.11 0.04 15 16 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.39 -0.05 0.03 -0.49 -0.01 0.03 0.28 0.06 0.04 19 1 -0.39 0.05 0.03 0.49 -0.01 -0.03 -0.28 0.06 -0.04 31 32 33 A A A Frequencies -- 1196.3999 1224.6883 1229.9639 Red. masses -- 1.1111 1.6154 1.6302 Frc consts -- 0.9370 1.4275 1.4530 IR Inten -- 0.5549 3.4367 26.1634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.04 -0.08 -0.01 0.11 0.00 -0.02 2 6 -0.02 0.01 0.00 0.04 -0.08 0.01 0.11 0.00 -0.02 3 6 0.03 0.01 0.00 0.06 0.03 -0.01 -0.01 -0.04 0.00 4 6 -0.02 0.05 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 5 6 -0.02 -0.05 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 6 6 0.03 -0.01 0.00 -0.06 0.03 0.01 -0.01 0.04 0.00 7 6 0.00 0.01 0.00 0.11 0.00 0.01 0.05 -0.04 0.02 8 6 0.00 -0.01 0.00 -0.11 0.00 -0.01 0.05 0.04 0.02 9 1 0.36 0.01 -0.04 0.45 0.03 -0.04 -0.24 -0.05 0.01 10 1 -0.29 0.52 0.03 -0.14 0.19 0.02 -0.16 0.21 0.01 11 1 -0.29 -0.52 0.03 0.14 0.19 -0.02 -0.16 -0.21 0.01 12 1 0.36 -0.01 -0.04 -0.45 0.03 0.04 -0.24 0.05 0.01 13 1 0.05 -0.01 0.00 -0.35 0.15 -0.05 -0.40 0.08 -0.04 14 1 0.05 0.01 0.00 0.35 0.15 0.05 -0.40 -0.08 -0.04 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.07 18 1 0.03 0.01 0.01 0.20 0.13 0.07 -0.40 -0.12 -0.06 19 1 0.03 -0.01 0.01 -0.20 0.13 -0.07 -0.40 0.12 -0.06 34 35 36 A A A Frequencies -- 1270.5306 1329.2412 1331.2805 Red. masses -- 3.1808 9.8938 1.4929 Frc consts -- 3.0252 10.2997 1.5589 IR Inten -- 18.2271 172.9375 0.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.14 -0.01 0.01 -0.02 -0.02 -0.10 0.06 0.01 2 6 0.16 -0.14 -0.01 0.01 0.02 -0.02 0.10 0.06 -0.01 3 6 0.07 -0.05 -0.01 -0.01 0.00 0.00 0.04 -0.02 0.00 4 6 -0.08 0.04 0.01 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.08 -0.04 0.01 0.01 0.01 0.00 0.01 -0.04 0.00 6 6 0.07 0.05 -0.01 -0.01 0.00 0.00 -0.04 -0.02 0.00 7 6 -0.18 -0.03 0.00 0.05 -0.01 -0.03 0.06 -0.02 0.00 8 6 -0.18 0.03 0.00 0.05 0.01 -0.03 -0.06 -0.02 0.00 9 1 -0.35 -0.06 0.05 -0.01 0.00 -0.01 -0.57 -0.03 0.07 10 1 -0.13 0.11 0.02 -0.02 0.02 0.00 -0.18 0.24 0.02 11 1 -0.13 -0.11 0.02 -0.02 -0.02 0.00 0.18 0.24 -0.02 12 1 -0.35 0.06 0.05 -0.01 0.00 -0.01 0.57 -0.03 -0.07 13 1 0.21 -0.16 0.04 -0.47 0.19 -0.07 -0.09 0.11 0.00 14 1 0.21 0.16 0.04 -0.47 -0.19 -0.07 0.09 0.11 0.00 15 16 0.02 0.00 0.02 -0.14 0.00 0.35 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.30 0.00 -0.26 0.00 0.00 0.00 17 8 -0.01 0.00 -0.05 -0.05 0.00 -0.37 0.00 0.00 0.00 18 1 0.32 0.24 0.10 0.08 0.07 0.05 0.19 0.07 0.04 19 1 0.32 -0.24 0.10 0.08 -0.07 0.05 -0.19 0.07 -0.04 37 38 39 A A A Frequencies -- 1353.8435 1474.6855 1482.0396 Red. masses -- 5.2089 1.1154 1.1319 Frc consts -- 5.6252 1.4292 1.4649 IR Inten -- 0.0743 4.2399 1.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.23 0.02 -0.02 0.00 0.01 0.02 0.02 0.00 2 6 -0.17 -0.23 0.02 0.02 0.00 -0.01 0.02 -0.02 0.00 3 6 0.22 0.01 -0.03 -0.01 -0.02 0.00 -0.02 0.01 0.00 4 6 -0.10 0.21 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 5 6 -0.10 -0.21 0.01 0.02 0.02 0.00 0.01 0.01 0.00 6 6 0.22 -0.01 -0.03 0.01 -0.02 0.00 -0.02 -0.01 0.00 7 6 0.08 -0.03 0.00 -0.02 -0.05 0.01 -0.03 -0.06 0.01 8 6 0.08 0.03 0.00 0.02 -0.05 -0.01 -0.03 0.06 0.01 9 1 -0.03 0.01 0.00 0.04 -0.02 0.00 0.05 0.01 -0.01 10 1 0.19 -0.28 -0.02 0.05 -0.11 -0.01 0.00 0.01 0.00 11 1 0.19 0.28 -0.02 -0.05 -0.11 0.01 0.00 -0.01 0.00 12 1 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.05 -0.01 -0.01 13 1 -0.15 0.19 0.02 0.14 0.44 0.19 0.13 0.45 0.19 14 1 -0.15 -0.19 0.02 -0.14 0.44 -0.19 0.13 -0.45 0.19 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.13 -0.08 -0.14 0.26 0.38 0.14 -0.26 -0.39 19 1 -0.33 0.13 -0.08 0.14 0.26 -0.38 0.14 0.26 -0.39 40 41 42 A A A Frequencies -- 1506.3675 1530.4961 1636.1759 Red. masses -- 2.2976 2.4250 5.8845 Frc consts -- 3.0718 3.3468 9.2816 IR Inten -- 7.5557 18.9340 0.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.02 0.08 0.15 -0.01 0.09 -0.27 -0.01 2 6 0.13 0.05 -0.02 0.08 -0.15 -0.01 0.09 0.27 -0.01 3 6 -0.02 -0.09 0.00 -0.17 0.00 0.02 -0.03 -0.16 0.00 4 6 -0.13 0.11 0.01 0.05 0.07 -0.01 -0.08 0.33 0.01 5 6 0.13 0.11 -0.01 0.05 -0.07 -0.01 -0.08 -0.33 0.01 6 6 0.02 -0.09 0.00 -0.17 0.00 0.02 -0.03 0.16 0.00 7 6 0.05 0.01 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 8 6 -0.05 0.01 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 9 1 0.08 -0.12 -0.01 0.56 0.00 -0.07 0.10 -0.17 -0.01 10 1 0.24 -0.55 -0.02 0.19 -0.16 -0.02 0.31 -0.33 -0.03 11 1 -0.24 -0.55 0.02 0.19 0.16 -0.02 0.31 0.33 -0.03 12 1 -0.08 -0.12 0.01 0.56 0.00 -0.07 0.10 0.17 -0.01 13 1 -0.07 -0.12 -0.07 -0.09 -0.09 -0.04 0.07 0.05 0.03 14 1 0.07 -0.12 0.07 -0.09 0.09 -0.04 0.07 -0.05 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.07 -0.13 -0.13 0.07 0.09 0.14 -0.04 -0.07 19 1 -0.13 -0.07 0.13 -0.13 -0.07 0.09 0.14 0.04 -0.07 43 44 45 A A A Frequencies -- 1665.6115 3080.9641 3081.7763 Red. masses -- 6.1335 1.0593 1.0595 Frc consts -- 10.0254 5.9245 5.9286 IR Inten -- 0.0735 2.3409 5.3701 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.25 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.19 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 0.01 -0.01 -0.04 0.03 0.02 0.04 -0.03 8 6 0.03 0.00 -0.01 0.01 -0.04 -0.03 0.02 -0.04 -0.03 9 1 -0.44 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.44 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.01 -0.01 0.00 0.12 0.16 -0.56 -0.12 -0.17 0.56 14 1 0.01 -0.01 0.00 -0.12 0.16 0.56 -0.12 0.17 0.56 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.01 0.01 -0.06 0.28 -0.25 -0.06 0.28 -0.25 19 1 0.06 -0.01 -0.01 0.06 0.28 0.25 -0.06 -0.28 -0.25 46 47 48 A A A Frequencies -- 3143.1325 3143.2097 3186.2634 Red. masses -- 1.1066 1.1057 1.0859 Frc consts -- 6.4411 6.4363 6.4954 IR Inten -- 0.5502 0.0775 2.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 6 0.00 0.03 0.06 0.00 0.03 0.06 0.00 0.00 0.00 8 6 0.00 -0.03 0.06 0.00 0.03 -0.06 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.50 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.25 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.25 -0.05 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.50 0.01 13 1 0.08 0.11 -0.34 0.08 0.11 -0.35 0.00 0.00 0.00 14 1 0.08 -0.11 -0.34 -0.08 0.11 0.35 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.45 -0.38 0.10 -0.45 0.38 0.00 0.01 -0.01 19 1 -0.10 -0.45 -0.38 -0.10 -0.45 -0.38 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 3191.9130 3202.1218 3213.8545 Red. masses -- 1.0892 1.0932 1.0974 Frc consts -- 6.5383 6.6044 6.6786 IR Inten -- 1.9452 22.5929 20.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.03 0.01 5 6 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.05 0.03 0.01 6 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.64 -0.01 0.00 0.50 -0.01 0.00 0.29 0.00 10 1 -0.25 -0.15 0.03 0.43 0.25 -0.05 0.55 0.32 -0.06 11 1 -0.25 0.15 0.03 -0.43 0.25 0.05 0.55 -0.32 -0.06 12 1 0.00 -0.64 -0.01 0.00 0.50 0.01 0.00 -0.29 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 721.669122702.439053016.26323 X 0.99999 0.00000 -0.00505 Y 0.00000 1.00000 0.00000 Z 0.00505 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12002 0.03205 0.02872 Rotational constants (GHZ): 2.50079 0.66782 0.59834 Zero-point vibrational energy 384455.5 (Joules/Mol) 91.88708 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.05 212.16 342.59 354.82 433.72 (Kelvin) 453.70 503.76 621.22 662.70 728.14 758.25 807.70 896.90 988.33 1026.14 1095.97 1124.97 1136.78 1243.13 1269.23 1327.10 1330.06 1379.21 1428.23 1527.88 1585.17 1609.42 1639.80 1643.36 1716.04 1721.35 1762.05 1769.64 1828.01 1912.48 1915.41 1947.88 2121.74 2132.32 2167.32 2202.04 2354.09 2396.44 4432.81 4433.98 4522.26 4522.37 4584.32 4592.45 4607.13 4624.01 Zero-point correction= 0.146431 (Hartree/Particle) Thermal correction to Energy= 0.155227 Thermal correction to Enthalpy= 0.156171 Thermal correction to Gibbs Free Energy= 0.112160 Sum of electronic and zero-point Energies= -858.099500 Sum of electronic and thermal Energies= -858.090705 Sum of electronic and thermal Enthalpies= -858.089761 Sum of electronic and thermal Free Energies= -858.133772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.406 35.180 92.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.154 Vibrational 95.629 29.218 21.210 Vibration 1 0.596 1.975 4.558 Vibration 2 0.617 1.905 2.705 Vibration 3 0.656 1.782 1.817 Vibration 4 0.661 1.768 1.755 Vibration 5 0.693 1.671 1.409 Vibration 6 0.703 1.644 1.334 Vibration 7 0.727 1.575 1.166 Vibration 8 0.793 1.401 0.853 Vibration 9 0.818 1.337 0.764 Vibration 10 0.861 1.237 0.643 Vibration 11 0.882 1.190 0.594 Vibration 12 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.257105D-51 -51.589890 -118.790111 Total V=0 0.580395D+16 15.763724 36.297315 Vib (Bot) 0.345914D-65 -65.461032 -150.729597 Vib (Bot) 1 0.362249D+01 0.559007 1.287161 Vib (Bot) 2 0.137611D+01 0.138653 0.319260 Vib (Bot) 3 0.824177D+00 -0.083980 -0.193370 Vib (Bot) 4 0.792663D+00 -0.100911 -0.232357 Vib (Bot) 5 0.630361D+00 -0.200411 -0.461463 Vib (Bot) 6 0.597782D+00 -0.223457 -0.514530 Vib (Bot) 7 0.526904D+00 -0.278269 -0.640737 Vib (Bot) 8 0.402985D+00 -0.394711 -0.908855 Vib (Bot) 9 0.369094D+00 -0.432864 -0.996705 Vib (Bot) 10 0.322995D+00 -0.490804 -1.130118 Vib (Bot) 11 0.304310D+00 -0.516683 -1.189707 Vib (Bot) 12 0.276486D+00 -0.558328 -1.285597 Vib (V=0) 0.780875D+02 1.892582 4.357830 Vib (V=0) 1 0.415683D+01 0.618762 1.424753 Vib (V=0) 2 0.196413D+01 0.293170 0.675049 Vib (V=0) 3 0.146399D+01 0.165537 0.381162 Vib (V=0) 4 0.143718D+01 0.157513 0.362686 Vib (V=0) 5 0.130458D+01 0.115472 0.265884 Vib (V=0) 6 0.127932D+01 0.106980 0.246330 Vib (V=0) 7 0.122638D+01 0.088625 0.204067 Vib (V=0) 8 0.114218D+01 0.057735 0.132940 Vib (V=0) 9 0.112147D+01 0.049789 0.114644 Vib (V=0) 10 0.109525D+01 0.039514 0.090985 Vib (V=0) 11 0.108532D+01 0.035560 0.081879 Vib (V=0) 12 0.107135D+01 0.029933 0.068922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.868217D+06 5.938628 13.674196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003952 -0.000005030 0.000000869 2 6 -0.000003954 0.000005062 0.000000854 3 6 -0.000000987 -0.000000387 0.000001269 4 6 0.000001339 -0.000000865 -0.000000238 5 6 0.000001337 0.000000865 -0.000000243 6 6 -0.000000993 0.000000381 0.000001269 7 6 0.000010465 -0.000002253 -0.000004059 8 6 0.000010488 0.000002209 -0.000004072 9 1 0.000000157 0.000000149 0.000000021 10 1 -0.000000185 0.000000456 0.000000788 11 1 -0.000000187 -0.000000457 0.000000788 12 1 0.000000158 -0.000000151 0.000000021 13 1 -0.000003481 0.000001480 -0.000000195 14 1 -0.000003465 -0.000001477 -0.000000199 15 16 -0.000011408 0.000000132 0.000015802 16 8 0.000004325 -0.000000046 0.000002610 17 8 -0.000000616 -0.000000055 -0.000014237 18 1 0.000000477 0.000001879 -0.000000525 19 1 0.000000483 -0.000001895 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015802 RMS 0.000004197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013572 RMS 0.000001912 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00145 0.00689 0.01100 0.01673 0.01753 Eigenvalues --- 0.01971 0.02164 0.02494 0.02750 0.02766 Eigenvalues --- 0.02931 0.03248 0.04519 0.04570 0.05598 Eigenvalues --- 0.05827 0.06438 0.06613 0.07797 0.10253 Eigenvalues --- 0.11129 0.11487 0.11679 0.12423 0.12572 Eigenvalues --- 0.12661 0.15415 0.16278 0.17728 0.19257 Eigenvalues --- 0.19293 0.20862 0.23006 0.27754 0.27813 Eigenvalues --- 0.31031 0.33957 0.33975 0.34786 0.34816 Eigenvalues --- 0.35847 0.35988 0.36090 0.36320 0.38610 Eigenvalues --- 0.41913 0.46009 0.47477 0.51028 0.58454 Eigenvalues --- 0.59821 Angle between quadratic step and forces= 77.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019169 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 0.00000 0.00000 0.00002 0.00002 2.65768 R2 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R3 2.84787 0.00000 0.00000 -0.00002 -0.00002 2.84785 R4 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R5 2.84787 0.00000 0.00000 -0.00002 -0.00002 2.84785 R6 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64094 0.00000 0.00000 0.00000 0.00000 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R14 3.47755 0.00001 0.00000 0.00005 0.00005 3.47761 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R17 3.47755 0.00001 0.00000 0.00005 0.00005 3.47761 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77712 -0.00001 0.00000 -0.00001 -0.00001 2.77712 R20 2.77836 -0.00001 0.00000 -0.00003 -0.00003 2.77834 A1 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A2 2.01210 0.00000 0.00000 -0.00002 -0.00002 2.01208 A3 2.17654 0.00000 0.00000 0.00002 0.00002 2.17656 A4 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A5 2.01210 0.00000 0.00000 -0.00002 -0.00002 2.01208 A6 2.17654 0.00000 0.00000 0.00002 0.00002 2.17656 A7 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A8 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A9 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A10 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A11 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A12 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A13 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A16 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A17 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A18 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A19 1.98335 0.00000 0.00000 0.00003 0.00003 1.98338 A20 1.81767 0.00000 0.00000 -0.00003 -0.00003 1.81764 A21 1.99493 0.00000 0.00000 0.00002 0.00002 1.99494 A22 1.86674 0.00000 0.00000 -0.00008 -0.00008 1.86666 A23 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A24 1.88143 0.00000 0.00000 0.00006 0.00006 1.88149 A25 1.98335 0.00000 0.00000 0.00003 0.00003 1.98338 A26 1.81767 0.00000 0.00000 -0.00003 -0.00003 1.81764 A27 1.99493 0.00000 0.00000 0.00002 0.00002 1.99494 A28 1.86674 0.00000 0.00000 -0.00008 -0.00008 1.86666 A29 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A30 1.88143 0.00000 0.00000 0.00006 0.00006 1.88149 A31 1.64221 0.00000 0.00000 -0.00007 -0.00007 1.64213 A32 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A33 1.89620 0.00000 0.00000 0.00004 0.00004 1.89624 A34 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A35 1.89620 0.00000 0.00000 0.00005 0.00005 1.89624 A36 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13356 0.00000 0.00000 0.00004 0.00004 -3.13352 D3 3.13356 0.00000 0.00000 -0.00004 -0.00004 3.13352 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01080 0.00000 0.00000 -0.00002 -0.00002 -0.01081 D6 3.12862 0.00000 0.00000 -0.00001 -0.00001 3.12861 D7 3.13963 0.00000 0.00000 0.00003 0.00003 3.13966 D8 -0.00414 0.00000 0.00000 0.00004 0.00004 -0.00410 D9 1.71969 0.00000 0.00000 -0.00031 -0.00031 1.71938 D10 -0.30515 0.00000 0.00000 -0.00021 -0.00021 -0.30536 D11 -2.35356 0.00000 0.00000 -0.00027 -0.00027 -2.35383 D12 -1.43036 0.00000 0.00000 -0.00035 -0.00035 -1.43072 D13 2.82798 0.00000 0.00000 -0.00026 -0.00026 2.82773 D14 0.77957 0.00000 0.00000 -0.00031 -0.00031 0.77926 D15 0.01080 0.00000 0.00000 0.00002 0.00002 0.01081 D16 -3.12862 0.00000 0.00000 0.00001 0.00001 -3.12861 D17 -3.13963 0.00000 0.00000 -0.00003 -0.00003 -3.13966 D18 0.00414 0.00000 0.00000 -0.00004 -0.00004 0.00410 D19 -1.71969 0.00000 0.00000 0.00031 0.00031 -1.71938 D20 0.30515 0.00000 0.00000 0.00021 0.00021 0.30536 D21 2.35356 0.00000 0.00000 0.00027 0.00027 2.35383 D22 1.43036 0.00000 0.00000 0.00035 0.00035 1.43072 D23 -2.82798 0.00000 0.00000 0.00026 0.00026 -2.82773 D24 -0.77957 0.00000 0.00000 0.00031 0.00031 -0.77926 D25 -0.01082 0.00000 0.00000 -0.00002 -0.00002 -0.01084 D26 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D27 3.12859 0.00000 0.00000 -0.00001 -0.00001 3.12858 D28 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13293 0.00000 0.00000 0.00002 0.00002 -3.13291 D31 3.13293 0.00000 0.00000 -0.00002 -0.00002 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01082 0.00000 0.00000 0.00002 0.00002 0.01084 D34 -3.12859 0.00000 0.00000 0.00001 0.00001 -3.12858 D35 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D36 0.00435 0.00000 0.00000 -0.00001 -0.00001 0.00434 D37 0.41006 0.00000 0.00000 0.00028 0.00028 0.41034 D38 2.40053 0.00000 0.00000 0.00023 0.00023 2.40077 D39 -1.53157 0.00000 0.00000 0.00025 0.00025 -1.53132 D40 -1.69490 0.00000 0.00000 0.00029 0.00029 -1.69460 D41 0.29558 0.00000 0.00000 0.00025 0.00025 0.29582 D42 2.64666 0.00000 0.00000 0.00026 0.00026 2.64692 D43 2.53549 0.00000 0.00000 0.00031 0.00031 2.53580 D44 -1.75722 0.00000 0.00000 0.00026 0.00026 -1.75696 D45 0.59386 0.00000 0.00000 0.00028 0.00028 0.59414 D46 -0.41006 0.00000 0.00000 -0.00028 -0.00028 -0.41034 D47 -2.40053 0.00000 0.00000 -0.00023 -0.00023 -2.40077 D48 1.53157 0.00000 0.00000 -0.00025 -0.00025 1.53132 D49 1.69490 0.00000 0.00000 -0.00029 -0.00029 1.69460 D50 -0.29558 0.00000 0.00000 -0.00025 -0.00025 -0.29582 D51 -2.64666 0.00000 0.00000 -0.00026 -0.00026 -2.64692 D52 -2.53549 0.00000 0.00000 -0.00031 -0.00031 -2.53580 D53 1.75722 0.00000 0.00000 -0.00026 -0.00026 1.75696 D54 -0.59386 0.00000 0.00000 -0.00028 -0.00028 -0.59414 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.268175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,8) 1.507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8402 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8402 -DE/DX = 0.0 ! ! R18 R(8,18) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4696 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.285 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0068 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.285 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7532 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2051 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2371 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7644 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2371 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7644 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7532 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0416 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2051 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6376 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.1448 -DE/DX = 0.0 ! ! A21 A(1,7,19) 114.3009 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.9562 -DE/DX = 0.0 ! ! A23 A(13,7,19) 109.4533 -DE/DX = 0.0 ! ! A24 A(15,7,19) 107.7981 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6376 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.1448 -DE/DX = 0.0 ! ! A27 A(2,8,18) 114.3009 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.9562 -DE/DX = 0.0 ! ! A29 A(14,8,18) 109.4533 -DE/DX = 0.0 ! ! A30 A(15,8,18) 107.7981 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.0914 -DE/DX = 0.0 ! ! A32 A(7,15,16) 110.7748 -DE/DX = 0.0 ! ! A33 A(7,15,17) 108.6442 -DE/DX = 0.0 ! ! A34 A(8,15,16) 110.7748 -DE/DX = 0.0 ! ! A35 A(8,15,17) 108.6442 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6528 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5399 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5399 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6186 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2569 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8874 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.237 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.5309 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.4839 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -134.849 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.9538 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0314 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 44.6663 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6186 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2569 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8874 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.237 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.5309 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.4839 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 134.849 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.9538 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0314 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -44.6663 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6201 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8753 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2553 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2494 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5035 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5035 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6201 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2553 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8753 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2494 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.4946 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 137.5403 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -87.7526 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.1104 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 16.9353 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 151.6424 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 145.2728 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -100.6815 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 34.0256 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.4946 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -137.5404 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 87.7526 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.1104 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -16.9354 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -151.6424 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -145.2728 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 100.6815 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:00:49 2018.