Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9028. 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 15-Dec-2017 ****************************************** %chk=H:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.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 -0.68111 0.72755 0. C -1.88975 0.01652 -0.00008 C -3.09474 0.71594 0.00002 C -3.09475 2.13507 0.00005 C -1.88974 2.83446 0.00007 C -0.68111 2.12341 0.0001 H 0.26251 0.1831 0.00003 H -1.88459 -1.07191 -0.00019 H -1.88454 3.92288 0.00012 H 0.2625 2.66788 0.00027 C -4.44092 2.77503 0.00007 H -4.57453 3.44458 -0.87507 H -4.57465 3.44459 0.87507 S -5.60086 1.42549 0.00003 O -6.33654 1.42564 -1.24536 O -6.33642 1.42534 1.24551 C -4.44095 0.07598 0.00005 H -4.57458 -0.59353 -0.87508 H -4.57455 -0.59348 0.87514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 estimate D2E/DX2 ! ! R2 R(1,6) 1.3959 estimate D2E/DX2 ! ! R3 R(1,7) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3933 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4191 estimate D2E/DX2 ! ! R7 R(3,17) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3933 estimate D2E/DX2 ! ! R9 R(4,11) 1.4905 estimate D2E/DX2 ! ! R10 R(5,6) 1.4023 estimate D2E/DX2 ! ! R11 R(5,9) 1.0884 estimate D2E/DX2 ! ! R12 R(6,10) 1.0894 estimate D2E/DX2 ! ! R13 R(11,12) 1.11 estimate D2E/DX2 ! ! R14 R(11,13) 1.1099 estimate D2E/DX2 ! ! R15 R(11,14) 1.7795 estimate D2E/DX2 ! ! R16 R(14,15) 1.4465 estimate D2E/DX2 ! ! R17 R(14,16) 1.4465 estimate D2E/DX2 ! ! R18 R(14,17) 1.7795 estimate D2E/DX2 ! ! R19 R(17,18) 1.1099 estimate D2E/DX2 ! ! R20 R(17,19) 1.1099 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4684 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.5474 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9842 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3994 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.1969 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.4036 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1326 estimate D2E/DX2 ! ! A8 A(2,3,17) 124.4422 estimate D2E/DX2 ! ! A9 A(4,3,17) 115.4252 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1308 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.4261 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.4431 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.4004 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.4046 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.1949 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4684 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9853 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.5463 estimate D2E/DX2 ! ! A19 A(4,11,12) 111.5732 estimate D2E/DX2 ! ! A20 A(4,11,13) 111.583 estimate D2E/DX2 ! ! A21 A(4,11,14) 105.2535 estimate D2E/DX2 ! ! A22 A(12,11,13) 104.0739 estimate D2E/DX2 ! ! A23 A(12,11,14) 112.2706 estimate D2E/DX2 ! ! A24 A(13,11,14) 112.2709 estimate D2E/DX2 ! ! A25 A(11,14,15) 109.3578 estimate D2E/DX2 ! ! A26 A(11,14,16) 109.3612 estimate D2E/DX2 ! ! A27 A(11,14,17) 98.6413 estimate D2E/DX2 ! ! A28 A(15,14,16) 118.8636 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.3666 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.3526 estimate D2E/DX2 ! ! A31 A(3,17,14) 105.2539 estimate D2E/DX2 ! ! A32 A(3,17,18) 111.5731 estimate D2E/DX2 ! ! A33 A(3,17,19) 111.5739 estimate D2E/DX2 ! ! A34 A(14,17,18) 112.2699 estimate D2E/DX2 ! ! A35 A(14,17,19) 112.271 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0829 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0032 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9983 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9935 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.005 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0031 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9934 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9998 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0033 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0068 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9955 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9947 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.003 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0043 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9964 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.9979 estimate D2E/DX2 ! ! D16 D(17,3,4,11) -0.0014 estimate D2E/DX2 ! ! D17 D(2,3,17,14) -179.995 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -57.9745 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 57.9828 estimate D2E/DX2 ! ! D20 D(4,3,17,14) 0.0028 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 122.0232 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -122.0194 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.002 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9981 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9972 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 0.0012 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -122.0218 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 122.0263 estimate D2E/DX2 ! ! D29 D(3,4,11,14) -0.0007 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 57.979 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -57.973 estimate D2E/DX2 ! ! D32 D(5,4,11,14) -180.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0057 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9909 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9983 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0052 estimate D2E/DX2 ! ! D37 D(4,11,14,15) -114.1343 estimate D2E/DX2 ! ! D38 D(4,11,14,16) 114.124 estimate D2E/DX2 ! ! D39 D(4,11,14,17) 0.0021 estimate D2E/DX2 ! ! D40 D(12,11,14,15) 7.434 estimate D2E/DX2 ! ! D41 D(12,11,14,16) -124.3077 estimate D2E/DX2 ! ! D42 D(12,11,14,17) 121.5704 estimate D2E/DX2 ! ! D43 D(13,11,14,15) 124.2853 estimate D2E/DX2 ! ! D44 D(13,11,14,16) -7.4565 estimate D2E/DX2 ! ! D45 D(13,11,14,17) -121.5784 estimate D2E/DX2 ! ! D46 D(11,14,17,3) -0.0028 estimate D2E/DX2 ! ! D47 D(11,14,17,18) -121.5709 estimate D2E/DX2 ! ! D48 D(11,14,17,19) 121.5669 estimate D2E/DX2 ! ! D49 D(15,14,17,3) 114.1267 estimate D2E/DX2 ! ! D50 D(15,14,17,18) -7.4414 estimate D2E/DX2 ! ! D51 D(15,14,17,19) -124.3036 estimate D2E/DX2 ! ! D52 D(16,14,17,3) -114.1314 estimate D2E/DX2 ! ! D53 D(16,14,17,18) 124.3005 estimate D2E/DX2 ! ! D54 D(16,14,17,19) 7.4383 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 -0.681115 0.727554 0.000000 2 6 0 -1.889748 0.016518 -0.000076 3 6 0 -3.094744 0.715940 0.000021 4 6 0 -3.094749 2.135069 0.000049 5 6 0 -1.889742 2.834459 0.000069 6 6 0 -0.681111 2.123414 0.000104 7 1 0 0.262506 0.183097 0.000032 8 1 0 -1.884595 -1.071906 -0.000185 9 1 0 -1.884544 3.922878 0.000122 10 1 0 0.262499 2.667881 0.000271 11 6 0 -4.440922 2.775025 0.000071 12 1 0 -4.574532 3.444577 -0.875074 13 1 0 -4.574654 3.444589 0.875065 14 16 0 -5.600865 1.425487 0.000031 15 8 0 -6.336543 1.425635 -1.245360 16 8 0 -6.336418 1.425344 1.245508 17 6 0 -4.440955 0.075980 0.000051 18 1 0 -4.574578 -0.593535 -0.875076 19 1 0 -4.574554 -0.593483 0.875142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402272 0.000000 3 C 2.413657 1.393272 0.000000 4 C 2.794052 2.437270 1.419129 0.000000 5 C 2.428956 2.817941 2.437243 1.393265 0.000000 6 C 1.395860 2.428953 2.794031 2.413666 1.402275 7 H 1.089428 2.158691 3.399272 3.883472 3.414951 8 H 2.164814 1.088436 2.158901 3.427705 3.906368 9 H 3.414431 3.906363 3.427687 2.158902 1.088431 10 H 2.157609 3.414951 3.883446 3.399265 2.158678 11 C 4.281155 3.757373 2.460087 1.490545 2.551872 12 H 4.827698 4.441315 3.225062 2.161113 2.888982 13 H 4.827801 4.441426 3.225114 2.161160 2.889053 14 S 4.969009 3.969582 2.604630 2.604635 3.969589 15 O 5.832847 4.828077 3.544559 3.544512 4.828035 16 O 5.832723 4.827954 3.544424 3.544474 4.828007 17 C 3.815881 2.551900 1.490581 2.460105 3.757379 18 H 4.203580 2.888962 2.161117 3.225061 4.441325 19 H 4.203556 2.888995 2.161079 3.224997 4.441256 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414446 2.486981 0.000000 9 H 2.164791 4.312283 4.994784 0.000000 10 H 1.089424 2.484784 4.312310 2.486928 0.000000 11 C 3.815858 5.370319 4.618840 2.802255 4.704641 12 H 4.203586 5.899152 5.329147 2.868933 4.976581 13 H 4.203658 5.899248 5.329278 2.868968 4.976604 14 S 4.969012 5.993551 4.477458 4.477500 5.993545 15 O 5.832837 6.829520 5.254333 5.254307 6.829504 16 O 5.832738 6.829362 5.254211 5.254317 6.829364 17 C 4.281170 4.704681 2.802252 4.618859 5.370329 18 H 4.827716 4.976580 2.868847 5.329188 5.899185 19 H 4.827641 4.976549 2.868966 5.329102 5.899066 11 12 13 14 15 11 C 0.000000 12 H 1.109969 0.000000 13 H 1.109871 1.750139 0.000000 14 S 1.779528 2.428146 2.428079 0.000000 15 O 2.639191 2.705166 3.417108 1.446451 0.000000 16 O 2.639253 3.417369 2.705252 1.446462 2.490868 17 C 2.699045 3.482978 3.482966 1.779483 2.639294 18 H 3.482950 4.038112 4.401072 2.428071 2.705306 19 H 3.482880 4.401044 4.038072 2.428039 3.417305 16 17 18 19 16 O 0.000000 17 C 2.639077 0.000000 18 H 3.417138 1.109934 0.000000 19 H 2.704995 1.109871 1.750218 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 3.112277 -0.697940 -0.000042 2 6 0 1.903644 -1.408976 -0.000118 3 6 0 0.698648 -0.709554 -0.000021 4 6 0 0.698643 0.709575 0.000007 5 6 0 1.903650 1.408965 0.000027 6 6 0 3.112281 0.697920 0.000062 7 1 0 4.055898 -1.242397 -0.000010 8 1 0 1.908797 -2.497400 -0.000227 9 1 0 1.908848 2.497384 0.000080 10 1 0 4.055891 1.242387 0.000229 11 6 0 -0.647530 1.349531 0.000029 12 1 0 -0.781140 2.019083 -0.875116 13 1 0 -0.781262 2.019095 0.875023 14 16 0 -1.807473 -0.000007 -0.000011 15 8 0 -2.543151 0.000141 -1.245402 16 8 0 -2.543026 -0.000150 1.245466 17 6 0 -0.647563 -1.349514 0.000009 18 1 0 -0.781186 -2.019029 -0.875118 19 1 0 -0.781162 -2.018977 0.875100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275119 0.6758357 0.5999834 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 715.7729949938 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= 4.19D-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=151356049. 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) = -858.236281713 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0066 ********************************************************************** 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 -- -89.09135 -19.13247 -19.13246 -10.23277 -10.23277 Alpha occ. eigenvalues -- -10.22549 -10.22502 -10.21251 -10.21250 -10.21081 Alpha occ. eigenvalues -- -10.21028 -8.12236 -6.08630 -6.08583 -6.08568 Alpha occ. eigenvalues -- -1.10959 -0.99907 -0.89589 -0.82910 -0.79567 Alpha occ. eigenvalues -- -0.73584 -0.72931 -0.62415 -0.60677 -0.60667 Alpha occ. eigenvalues -- -0.52923 -0.50092 -0.48934 -0.48700 -0.46663 Alpha occ. eigenvalues -- -0.44971 -0.44880 -0.43550 -0.42904 -0.42607 Alpha occ. eigenvalues -- -0.37989 -0.36897 -0.36387 -0.32654 -0.31069 Alpha occ. eigenvalues -- -0.29397 -0.28970 -0.26714 -0.26019 Alpha virt. eigenvalues -- -0.03267 -0.02092 0.04567 0.07429 0.09062 Alpha virt. eigenvalues -- 0.09238 0.09945 0.10370 0.11540 0.11781 Alpha virt. eigenvalues -- 0.13784 0.16767 0.17083 0.18251 0.19209 Alpha virt. eigenvalues -- 0.22239 0.24338 0.28843 0.30306 0.31545 Alpha virt. eigenvalues -- 0.33119 0.37228 0.41514 0.43980 0.44469 Alpha virt. eigenvalues -- 0.47700 0.48611 0.50965 0.50997 0.52061 Alpha virt. eigenvalues -- 0.54186 0.56230 0.56542 0.57332 0.58740 Alpha virt. eigenvalues -- 0.59041 0.59697 0.59931 0.62976 0.62982 Alpha virt. eigenvalues -- 0.66146 0.66777 0.74035 0.74851 0.78182 Alpha virt. eigenvalues -- 0.79336 0.81256 0.81797 0.82698 0.82841 Alpha virt. eigenvalues -- 0.83308 0.84925 0.87335 0.87414 0.90492 Alpha virt. eigenvalues -- 0.90879 0.90992 0.91515 0.93107 0.95159 Alpha virt. eigenvalues -- 0.97576 1.01454 1.04361 1.05300 1.08292 Alpha virt. eigenvalues -- 1.08714 1.12325 1.15044 1.15193 1.20790 Alpha virt. eigenvalues -- 1.21246 1.22696 1.24057 1.28682 1.35136 Alpha virt. eigenvalues -- 1.39224 1.41760 1.43138 1.43728 1.47300 Alpha virt. eigenvalues -- 1.47854 1.48643 1.53310 1.64261 1.69017 Alpha virt. eigenvalues -- 1.74143 1.76399 1.77551 1.81971 1.81996 Alpha virt. eigenvalues -- 1.83551 1.83852 1.86177 1.87146 1.87566 Alpha virt. eigenvalues -- 1.90206 1.90530 1.92773 1.97281 2.00693 Alpha virt. eigenvalues -- 2.01866 2.02653 2.06671 2.09846 2.13552 Alpha virt. eigenvalues -- 2.15560 2.16041 2.19272 2.20826 2.21270 Alpha virt. eigenvalues -- 2.24208 2.25645 2.32666 2.32838 2.32913 Alpha virt. eigenvalues -- 2.35939 2.40900 2.43433 2.57767 2.62926 Alpha virt. eigenvalues -- 2.63935 2.72239 2.73741 2.76603 2.76803 Alpha virt. eigenvalues -- 2.78267 2.85360 2.91785 3.06916 3.38556 Alpha virt. eigenvalues -- 3.88251 3.89338 3.96182 4.07013 4.09658 Alpha virt. eigenvalues -- 4.15689 4.20167 4.31273 4.38056 4.38612 Alpha virt. eigenvalues -- 4.69863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858211 0.523121 -0.018966 -0.040295 -0.027797 0.546462 2 C 0.523121 4.996267 0.504655 -0.024912 -0.053024 -0.027799 3 C -0.018966 0.504655 4.748083 0.571036 -0.024905 -0.040297 4 C -0.040295 -0.024912 0.571036 4.748025 0.504653 -0.018965 5 C -0.027797 -0.053024 -0.024905 0.504653 4.996279 0.523118 6 C 0.546462 -0.027799 -0.040297 -0.018965 0.523118 4.858211 7 H 0.357780 -0.038741 0.003497 0.001082 0.004201 -0.040006 8 H -0.040999 0.357809 -0.043465 0.004495 0.000666 0.004241 9 H 0.004241 0.000666 0.004495 -0.043467 0.357810 -0.041001 10 H -0.040006 0.004201 0.001082 0.003497 -0.038741 0.357781 11 C 0.000062 0.013516 -0.041181 0.288406 -0.064977 0.006434 12 H 0.000036 -0.000231 -0.000724 -0.022496 -0.004114 0.000011 13 H 0.000036 -0.000231 -0.000722 -0.022485 -0.004114 0.000011 14 S -0.000084 -0.003999 -0.021451 -0.021452 -0.003999 -0.000084 15 O 0.000001 -0.000097 -0.000429 -0.000428 -0.000097 0.000001 16 O 0.000001 -0.000097 -0.000429 -0.000429 -0.000097 0.000001 17 C 0.006433 -0.064969 0.288407 -0.041179 0.013516 0.000062 18 H 0.000011 -0.004115 -0.022494 -0.000723 -0.000231 0.000036 19 H 0.000011 -0.004113 -0.022492 -0.000724 -0.000231 0.000036 7 8 9 10 11 12 1 C 0.357780 -0.040999 0.004241 -0.040006 0.000062 0.000036 2 C -0.038741 0.357809 0.000666 0.004201 0.013516 -0.000231 3 C 0.003497 -0.043465 0.004495 0.001082 -0.041181 -0.000724 4 C 0.001082 0.004495 -0.043467 0.003497 0.288406 -0.022496 5 C 0.004201 0.000666 0.357810 -0.038741 -0.064977 -0.004114 6 C -0.040006 0.004241 -0.041001 0.357781 0.006434 0.000011 7 H 0.582296 -0.004855 -0.000174 -0.005214 0.000009 0.000000 8 H -0.004855 0.588465 0.000019 -0.000174 -0.000219 0.000002 9 H -0.000174 0.000019 0.588471 -0.004855 -0.007769 0.001270 10 H -0.005214 -0.000174 -0.004855 0.582295 -0.000191 -0.000002 11 C 0.000009 -0.000219 -0.007769 -0.000191 5.782537 0.337397 12 H 0.000000 0.000002 0.001270 -0.000002 0.337397 0.507511 13 H 0.000000 0.000002 0.001270 -0.000002 0.337407 -0.032267 14 S 0.000002 0.000092 0.000092 0.000002 0.152916 -0.009875 15 O 0.000000 0.000000 0.000000 0.000000 -0.056720 -0.000011 16 O 0.000000 0.000000 0.000000 0.000000 -0.056715 0.001214 17 C -0.000191 -0.007768 -0.000219 0.000009 -0.110059 0.002174 18 H -0.000002 0.001270 0.000002 0.000000 0.002174 0.000141 19 H -0.000002 0.001270 0.000002 0.000000 0.002174 -0.000092 13 14 15 16 17 18 1 C 0.000036 -0.000084 0.000001 0.000001 0.006433 0.000011 2 C -0.000231 -0.003999 -0.000097 -0.000097 -0.064969 -0.004115 3 C -0.000722 -0.021451 -0.000429 -0.000429 0.288407 -0.022494 4 C -0.022485 -0.021452 -0.000428 -0.000429 -0.041179 -0.000723 5 C -0.004114 -0.003999 -0.000097 -0.000097 0.013516 -0.000231 6 C 0.000011 -0.000084 0.000001 0.000001 0.000062 0.000036 7 H 0.000000 0.000002 0.000000 0.000000 -0.000191 -0.000002 8 H 0.000002 0.000092 0.000000 0.000000 -0.007768 0.001270 9 H 0.001270 0.000092 0.000000 0.000000 -0.000219 0.000002 10 H -0.000002 0.000002 0.000000 0.000000 0.000009 0.000000 11 C 0.337407 0.152916 -0.056720 -0.056715 -0.110059 0.002174 12 H -0.032267 -0.009875 -0.000011 0.001214 0.002174 0.000141 13 H 0.507470 -0.009879 0.001214 -0.000010 0.002174 -0.000092 14 S -0.009879 13.679060 0.484941 0.484937 0.152906 -0.009875 15 O 0.001214 0.484941 8.191918 -0.052407 -0.056712 -0.000009 16 O -0.000010 0.484937 -0.052407 8.191972 -0.056726 0.001215 17 C 0.002174 0.152906 -0.056712 -0.056726 5.782505 0.337392 18 H -0.000092 -0.009875 -0.000009 0.001215 0.337392 0.507496 19 H 0.000141 -0.009881 0.001214 -0.000012 0.337417 -0.032254 19 1 C 0.000011 2 C -0.004113 3 C -0.022492 4 C -0.000724 5 C -0.000231 6 C 0.000036 7 H -0.000002 8 H 0.001270 9 H 0.000002 10 H 0.000000 11 C 0.002174 12 H -0.000092 13 H 0.000141 14 S -0.009881 15 O 0.001214 16 O -0.000012 17 C 0.337417 18 H -0.032254 19 H 0.507447 Mulliken charges: 1 1 C -0.128258 2 C -0.177908 3 C 0.116299 4 C 0.116360 5 C -0.177918 6 C -0.128251 7 H 0.140318 8 H 0.139150 9 H 0.139148 10 H 0.140318 11 C -0.585199 12 H 0.220056 13 H 0.220076 14 S 1.135632 15 O -0.512379 16 O -0.512418 17 C -0.585173 18 H 0.220057 19 H 0.220088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012061 2 C -0.038758 3 C 0.116299 4 C 0.116360 5 C -0.038770 6 C 0.012067 11 C -0.145067 14 S 1.135632 15 O -0.512379 16 O -0.512418 17 C -0.145027 Electronic spatial extent (au): = 1896.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2920 Y= 0.0000 Z= -0.0002 Tot= 5.2920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8476 YY= -58.5412 ZZ= -77.0261 XY= -0.0001 XZ= 0.0008 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0426 YY= 13.2637 ZZ= -5.2211 XY= -0.0001 XZ= 0.0008 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4828 YYY= 0.0009 ZZZ= -0.0004 XYY= -5.6114 XXY= 0.0004 XXZ= 0.0023 XZZ= -0.3168 YZZ= -0.0005 YYZ= 0.0003 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1779.4289 YYYY= -440.9714 ZZZZ= -195.1562 XXXY= 0.0007 XXXZ= 0.0104 YYYX= -0.0013 YYYZ= 0.0019 ZZZX= 0.0023 ZZZY= -0.0012 XXYY= -347.4775 XXZZ= -384.9460 YYZZ= -110.0224 XXYZ= 0.0089 YYXZ= -0.0004 ZZXY= 0.0004 N-N= 7.157729949938D+02 E-N=-3.447009440587D+03 KE= 8.526473320250D+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 -0.002013034 -0.004566096 0.000002604 2 6 0.006212374 0.004091055 0.000002582 3 6 0.010397483 0.014280153 -0.000007331 4 6 0.010412495 -0.014287325 0.000008889 5 6 0.006222948 -0.004088251 0.000004902 6 6 -0.002020885 0.004565936 0.000001893 7 1 -0.001714053 0.001187136 -0.000002188 8 1 -0.000035769 0.001027112 0.000002099 9 1 -0.000038417 -0.001023476 -0.000000180 10 1 -0.001710571 -0.001187646 -0.000005042 11 6 0.016853964 0.035442857 -0.000052676 12 1 -0.004577757 -0.011628471 0.002519275 13 1 -0.004574059 -0.011598963 -0.002471946 14 16 -0.019054554 0.000014209 0.000023299 15 8 -0.011042896 -0.000005909 -0.027395030 16 8 -0.011044118 0.000005722 0.027385573 17 6 0.016891853 -0.035427531 -0.000043892 18 1 -0.004578148 0.011608341 0.002511067 19 1 -0.004586855 0.011591147 -0.002483898 ------------------------------------------------------------------- Cartesian Forces: Max 0.035442857 RMS 0.010786442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029203571 RMS 0.006110985 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 --- 0.00701 0.01195 0.01426 0.01624 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02134 0.02139 Eigenvalues --- 0.03177 0.04767 0.05813 0.05989 0.06470 Eigenvalues --- 0.08108 0.08577 0.08616 0.09201 0.09344 Eigenvalues --- 0.10601 0.13500 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23238 0.24062 Eigenvalues --- 0.24654 0.27399 0.27475 0.32152 0.32603 Eigenvalues --- 0.32607 0.32614 0.32614 0.33079 0.34879 Eigenvalues --- 0.34879 0.34994 0.34995 0.38739 0.41791 Eigenvalues --- 0.44114 0.45683 0.46109 0.46636 0.97537 Eigenvalues --- 0.97542 RFO step: Lambda=-1.29607003D-02 EMin= 7.01087108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03016495 RMS(Int)= 0.00088207 Iteration 2 RMS(Cart)= 0.00080581 RMS(Int)= 0.00055725 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00055725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64991 -0.00540 0.00000 -0.01147 -0.01144 2.63847 R2 2.63779 -0.00093 0.00000 -0.00171 -0.00164 2.63615 R3 2.05872 -0.00208 0.00000 -0.00574 -0.00574 2.05298 R4 2.63290 0.00171 0.00000 0.00344 0.00341 2.63631 R5 2.05685 -0.00103 0.00000 -0.00283 -0.00283 2.05402 R6 2.68177 -0.00972 0.00000 -0.02546 -0.02587 2.65590 R7 2.81679 0.01391 0.00000 0.03845 0.03831 2.85510 R8 2.63289 0.00172 0.00000 0.00346 0.00342 2.63631 R9 2.81672 0.01392 0.00000 0.03848 0.03834 2.85506 R10 2.64991 -0.00540 0.00000 -0.01148 -0.01144 2.63847 R11 2.05684 -0.00102 0.00000 -0.00282 -0.00282 2.05402 R12 2.05871 -0.00208 0.00000 -0.00574 -0.00574 2.05298 R13 2.09754 -0.00845 0.00000 -0.02493 -0.02493 2.07261 R14 2.09735 -0.00840 0.00000 -0.02476 -0.02476 2.07260 R15 3.36282 0.01859 0.00000 0.06741 0.06766 3.43048 R16 2.73340 0.02920 0.00000 0.02955 0.02955 2.76294 R17 2.73342 0.02920 0.00000 0.02954 0.02954 2.76296 R18 3.36274 0.01861 0.00000 0.06746 0.06771 3.43044 R19 2.09747 -0.00843 0.00000 -0.02487 -0.02487 2.07260 R20 2.09735 -0.00840 0.00000 -0.02477 -0.02477 2.07259 A1 2.10257 -0.00116 0.00000 -0.00484 -0.00486 2.09771 A2 2.08650 0.00075 0.00000 0.00344 0.00345 2.08995 A3 2.09412 0.00040 0.00000 0.00140 0.00141 2.09553 A4 2.08391 0.00197 0.00000 0.00781 0.00769 2.09161 A5 2.09783 -0.00095 0.00000 -0.00372 -0.00366 2.09417 A6 2.10144 -0.00102 0.00000 -0.00409 -0.00403 2.09741 A7 2.09671 -0.00081 0.00000 -0.00297 -0.00284 2.09387 A8 2.17193 0.00128 0.00000 0.00686 0.00731 2.17923 A9 2.01455 -0.00047 0.00000 -0.00389 -0.00447 2.01008 A10 2.09668 -0.00081 0.00000 -0.00295 -0.00282 2.09385 A11 2.01457 -0.00047 0.00000 -0.00391 -0.00448 2.01008 A12 2.17194 0.00128 0.00000 0.00686 0.00731 2.17925 A13 2.08393 0.00197 0.00000 0.00780 0.00768 2.09161 A14 2.10146 -0.00102 0.00000 -0.00410 -0.00404 2.09742 A15 2.09780 -0.00095 0.00000 -0.00370 -0.00364 2.09416 A16 2.10257 -0.00116 0.00000 -0.00484 -0.00486 2.09771 A17 2.09414 0.00040 0.00000 0.00139 0.00139 2.09553 A18 2.08648 0.00076 0.00000 0.00346 0.00346 2.08994 A19 1.94732 0.00093 0.00000 0.02227 0.02254 1.96986 A20 1.94749 0.00092 0.00000 0.02217 0.02244 1.96993 A21 1.83702 0.00694 0.00000 0.03004 0.03063 1.86765 A22 1.81643 0.00603 0.00000 0.05157 0.04846 1.86490 A23 1.95949 -0.00764 0.00000 -0.06411 -0.06476 1.89473 A24 1.95950 -0.00764 0.00000 -0.06410 -0.06475 1.89474 A25 1.90865 0.00226 0.00000 -0.00020 -0.00071 1.90794 A26 1.90871 0.00225 0.00000 -0.00024 -0.00074 1.90797 A27 1.72162 -0.01294 0.00000 -0.05227 -0.05230 1.66931 A28 2.07456 0.00131 0.00000 0.03666 0.03668 2.11124 A29 1.90881 0.00225 0.00000 -0.00030 -0.00081 1.90799 A30 1.90856 0.00227 0.00000 -0.00014 -0.00065 1.90792 A31 1.83703 0.00694 0.00000 0.03003 0.03062 1.86765 A32 1.94732 0.00093 0.00000 0.02227 0.02254 1.96986 A33 1.94733 0.00093 0.00000 0.02226 0.02254 1.96987 A34 1.95948 -0.00763 0.00000 -0.06406 -0.06472 1.89476 A35 1.95950 -0.00764 0.00000 -0.06413 -0.06478 1.89472 A36 1.81659 0.00602 0.00000 0.05148 0.04837 1.86496 D1 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D2 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D3 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 D4 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D5 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D6 3.14148 0.00000 0.00000 0.00008 0.00008 3.14155 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D9 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00004 D10 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D11 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D12 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D13 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D14 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D15 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D16 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D17 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D18 -1.01185 -0.00434 0.00000 -0.04620 -0.04653 -1.05837 D19 1.01199 0.00434 0.00000 0.04616 0.04649 1.05848 D20 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D21 2.12971 -0.00434 0.00000 -0.04617 -0.04649 2.08322 D22 -2.12964 0.00434 0.00000 0.04620 0.04652 -2.08312 D23 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D24 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D25 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14157 D26 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D27 -2.12968 0.00435 0.00000 0.04625 0.04658 -2.08310 D28 2.12976 -0.00434 0.00000 -0.04617 -0.04650 2.08326 D29 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D30 1.01192 0.00434 0.00000 0.04621 0.04654 1.05846 D31 -1.01182 -0.00434 0.00000 -0.04622 -0.04654 -1.05836 D32 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D33 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D34 -3.14143 0.00000 0.00000 -0.00011 -0.00011 -3.14154 D35 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D37 -1.99202 0.00264 0.00000 0.02402 0.02389 -1.96813 D38 1.99184 -0.00263 0.00000 -0.02398 -0.02384 1.96799 D39 0.00004 0.00000 0.00000 -0.00007 -0.00006 -0.00003 D40 0.12975 0.00390 0.00000 0.03406 0.03308 0.16283 D41 -2.16958 -0.00136 0.00000 -0.01393 -0.01465 -2.18423 D42 2.12180 0.00126 0.00000 0.00998 0.00913 2.13093 D43 2.16919 0.00138 0.00000 0.01410 0.01481 2.18400 D44 -0.13014 -0.00389 0.00000 -0.03390 -0.03292 -0.16306 D45 -2.12194 -0.00127 0.00000 -0.00999 -0.00914 -2.13109 D46 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D47 -2.12181 -0.00127 0.00000 -0.01001 -0.00916 -2.13098 D48 2.12174 0.00127 0.00000 0.01007 0.00923 2.13097 D49 1.99189 -0.00263 0.00000 -0.02396 -0.02382 1.96806 D50 -0.12988 -0.00390 0.00000 -0.03402 -0.03304 -0.16292 D51 -2.16951 -0.00136 0.00000 -0.01394 -0.01465 -2.18416 D52 -1.99197 0.00264 0.00000 0.02403 0.02390 -1.96806 D53 2.16945 0.00137 0.00000 0.01397 0.01469 2.18414 D54 0.12982 0.00390 0.00000 0.03405 0.03308 0.16290 Item Value Threshold Converged? Maximum Force 0.029204 0.000450 NO RMS Force 0.006111 0.000300 NO Maximum Displacement 0.102628 0.001800 NO RMS Displacement 0.030510 0.001200 NO Predicted change in Energy=-6.938623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653533 0.727994 0.000015 2 6 0 -1.860375 0.025883 -0.000041 3 6 0 -3.068911 0.722786 0.000014 4 6 0 -3.068910 2.128227 0.000075 5 6 0 -1.860360 2.825110 0.000115 6 6 0 -0.653526 2.122985 0.000102 7 1 0 0.286689 0.183731 0.000000 8 1 0 -1.856528 -1.061048 -0.000135 9 1 0 -1.856487 3.912042 0.000154 10 1 0 0.286699 2.667244 0.000182 11 6 0 -4.436298 2.770776 0.000057 12 1 0 -4.611283 3.400408 -0.880776 13 1 0 -4.611355 3.400470 0.880822 14 16 0 -5.655173 1.425501 0.000042 15 8 0 -6.375564 1.425575 -1.272253 16 8 0 -6.375496 1.425428 1.272384 17 6 0 -4.436318 0.080231 0.000007 18 1 0 -4.611305 -0.549411 -0.880813 19 1 0 -4.611321 -0.549406 0.880817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396219 0.000000 3 C 2.415384 1.395075 0.000000 4 C 2.791899 2.424955 1.405442 0.000000 5 C 2.419572 2.799228 2.424947 1.395077 0.000000 6 C 1.394991 2.419571 2.791889 2.415390 1.396220 7 H 1.086389 2.152859 3.398622 3.878287 3.403925 8 H 2.155892 1.086938 2.156835 3.411942 3.886161 9 H 3.403713 3.886161 3.411940 2.156842 1.086939 10 H 2.155162 3.403926 3.878277 3.398624 2.152855 11 C 4.299101 3.764282 2.462522 1.510834 2.576511 12 H 4.856066 4.441915 3.213155 2.184779 2.945252 13 H 4.856161 4.442032 3.213246 2.184823 2.945277 14 S 5.050041 4.044678 2.680029 2.680034 4.044689 15 O 5.903128 4.895364 3.611998 3.611994 4.895374 16 O 5.903067 4.895316 3.611944 3.611954 4.895328 17 C 3.837845 2.576516 1.510853 2.462538 3.764295 18 H 4.251068 2.945223 2.184792 3.213206 4.441973 19 H 4.251076 2.945262 2.184791 3.213169 4.441934 6 7 8 9 10 6 C 0.000000 7 H 2.155159 0.000000 8 H 3.403716 2.478479 0.000000 9 H 2.155885 4.300408 4.973091 0.000000 10 H 1.086388 2.483513 4.300417 2.478460 0.000000 11 C 3.837838 5.385111 4.619318 2.820978 4.724132 12 H 4.251070 5.925615 5.316841 2.937126 5.030292 13 H 4.251123 5.925715 5.316983 2.937104 5.030315 14 S 5.050046 6.070232 4.540113 4.540144 6.070236 15 O 5.903134 6.895391 5.312557 5.312589 6.895403 16 O 5.903070 6.895324 5.312527 5.312557 6.895321 17 C 4.299111 4.724141 2.820963 4.619340 5.385120 18 H 4.856102 5.030276 2.937033 5.316925 5.925661 19 H 4.856076 5.030291 2.937130 5.316879 5.925618 11 12 13 14 15 11 C 0.000000 12 H 1.096778 0.000000 13 H 1.096771 1.761598 0.000000 14 S 1.815330 2.401209 2.401215 0.000000 15 O 2.681248 2.676921 3.412972 1.462087 0.000000 16 O 2.681280 3.413076 2.676996 1.462094 2.544637 17 C 2.690545 3.439472 3.439544 1.815312 2.681282 18 H 3.439506 3.949819 4.324919 2.401217 2.677014 19 H 3.439474 4.324840 3.949876 2.401176 3.413036 16 17 18 19 16 O 0.000000 17 C 2.681215 0.000000 18 H 3.413007 1.096774 0.000000 19 H 2.676866 1.096766 1.761630 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 3.145394 -0.697503 -0.000031 2 6 0 1.938553 -1.399615 -0.000087 3 6 0 0.730016 -0.702714 -0.000032 4 6 0 0.730016 0.702728 0.000030 5 6 0 1.938565 1.399612 0.000069 6 6 0 3.145400 0.697488 0.000056 7 1 0 4.085617 -1.241766 -0.000046 8 1 0 1.942401 -2.486547 -0.000181 9 1 0 1.942437 2.486544 0.000108 10 1 0 4.085624 1.241748 0.000136 11 6 0 -0.637373 1.345275 0.000011 12 1 0 -0.812358 1.974907 -0.880822 13 1 0 -0.812430 1.974969 0.880776 14 16 0 -1.856247 -0.000002 -0.000004 15 8 0 -2.576638 0.000072 -1.272299 16 8 0 -2.576570 -0.000074 1.272338 17 6 0 -0.637390 -1.345270 -0.000039 18 1 0 -0.812377 -1.974912 -0.880859 19 1 0 -0.812392 -1.974907 0.880771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5245932 0.6554033 0.5866585 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 709.7615428676 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= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000002 0.000000 Ang= 0.00 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=151356049. 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) = -858.243800613 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0067 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 -0.001090369 -0.002286522 0.000000293 2 6 0.001335794 -0.001041519 -0.000000086 3 6 -0.003408261 0.003620755 -0.000000410 4 6 -0.003399702 -0.003624010 0.000001842 5 6 0.001336405 0.001042665 0.000000150 6 6 -0.001092325 0.002286621 0.000001765 7 1 -0.000105085 -0.000050509 -0.000000547 8 1 -0.000166422 -0.000076398 0.000001456 9 1 -0.000167647 0.000076149 0.000000735 10 1 -0.000104567 0.000050046 -0.000001779 11 6 0.009152883 0.015810902 -0.000006391 12 1 -0.001097165 -0.003089822 -0.000869327 13 1 -0.001094458 -0.003088771 0.000874676 14 16 0.003204433 0.000003789 0.000008963 15 8 -0.005138914 -0.000001914 -0.007629414 16 8 -0.005135994 0.000002303 0.007622280 17 6 0.009167970 -0.015803794 -0.000007825 18 1 -0.001098643 0.003086856 -0.000868960 19 1 -0.001097934 0.003083174 0.000872580 ------------------------------------------------------------------- Cartesian Forces: Max 0.015810902 RMS 0.004106052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009171065 RMS 0.001875124 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= -7.52D-03 DEPred=-6.94D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0705D-01 Trust test= 1.08D+00 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00704 0.01189 0.01427 0.01624 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02134 0.02139 Eigenvalues --- 0.03194 0.04763 0.05681 0.06246 0.06865 Eigenvalues --- 0.07886 0.07953 0.08514 0.08515 0.10203 Eigenvalues --- 0.10897 0.13018 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.22000 0.22546 0.24117 0.24130 Eigenvalues --- 0.24663 0.25644 0.27387 0.32176 0.32541 Eigenvalues --- 0.32605 0.32610 0.32614 0.34754 0.34879 Eigenvalues --- 0.34958 0.34994 0.35179 0.39278 0.41735 Eigenvalues --- 0.44437 0.45705 0.46108 0.46652 0.91588 Eigenvalues --- 0.97539 RFO step: Lambda=-1.58838041D-03 EMin= 7.03690741D-03 Quartic linear search produced a step of 0.20626. Iteration 1 RMS(Cart)= 0.00758760 RMS(Int)= 0.00029415 Iteration 2 RMS(Cart)= 0.00019565 RMS(Int)= 0.00023531 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63847 -0.00114 -0.00236 -0.00207 -0.00442 2.63405 R2 2.63615 0.00213 -0.00034 0.00537 0.00503 2.64118 R3 2.05298 -0.00007 -0.00118 0.00035 -0.00084 2.05214 R4 2.63631 0.00064 0.00070 0.00147 0.00217 2.63848 R5 2.05402 0.00008 -0.00058 0.00054 -0.00004 2.05398 R6 2.65590 0.00116 -0.00533 0.00626 0.00088 2.65678 R7 2.85510 -0.00164 0.00790 -0.00970 -0.00181 2.85328 R8 2.63631 0.00064 0.00071 0.00147 0.00217 2.63848 R9 2.85506 -0.00163 0.00791 -0.00967 -0.00178 2.85328 R10 2.63847 -0.00114 -0.00236 -0.00207 -0.00442 2.63405 R11 2.05402 0.00008 -0.00058 0.00054 -0.00004 2.05398 R12 2.05298 -0.00007 -0.00118 0.00035 -0.00084 2.05214 R13 2.07261 -0.00090 -0.00514 -0.00082 -0.00596 2.06665 R14 2.07260 -0.00090 -0.00511 -0.00082 -0.00593 2.06667 R15 3.43048 0.00695 0.01395 0.02309 0.03707 3.46755 R16 2.76294 0.00917 0.00609 0.00848 0.01457 2.77752 R17 2.76296 0.00916 0.00609 0.00847 0.01456 2.77752 R18 3.43044 0.00695 0.01396 0.02310 0.03710 3.46754 R19 2.07260 -0.00090 -0.00513 -0.00082 -0.00595 2.06665 R20 2.07259 -0.00089 -0.00511 -0.00081 -0.00592 2.06667 A1 2.09771 0.00025 -0.00100 0.00142 0.00041 2.09813 A2 2.08995 -0.00022 0.00071 -0.00156 -0.00084 2.08910 A3 2.09553 -0.00003 0.00029 0.00014 0.00043 2.09596 A4 2.09161 -0.00032 0.00159 -0.00186 -0.00029 2.09132 A5 2.09417 0.00033 -0.00076 0.00219 0.00144 2.09561 A6 2.09741 -0.00001 -0.00083 -0.00033 -0.00116 2.09625 A7 2.09387 0.00007 -0.00059 0.00044 -0.00013 2.09374 A8 2.17923 -0.00267 0.00151 -0.01611 -0.01456 2.16467 A9 2.01008 0.00260 -0.00092 0.01566 0.01470 2.02478 A10 2.09385 0.00007 -0.00058 0.00045 -0.00012 2.09373 A11 2.01008 0.00260 -0.00092 0.01567 0.01469 2.02478 A12 2.17925 -0.00268 0.00151 -0.01611 -0.01457 2.16468 A13 2.09161 -0.00032 0.00158 -0.00187 -0.00029 2.09132 A14 2.09742 -0.00001 -0.00083 -0.00034 -0.00116 2.09625 A15 2.09416 0.00033 -0.00075 0.00220 0.00145 2.09561 A16 2.09771 0.00025 -0.00100 0.00142 0.00042 2.09813 A17 2.09553 -0.00003 0.00029 0.00013 0.00042 2.09595 A18 2.08994 -0.00022 0.00071 -0.00155 -0.00084 2.08910 A19 1.96986 0.00159 0.00465 0.00957 0.01361 1.98347 A20 1.96993 0.00159 0.00463 0.00952 0.01355 1.98348 A21 1.86765 -0.00324 0.00632 -0.02538 -0.01901 1.84865 A22 1.86490 0.00132 0.01000 0.02835 0.03706 1.90196 A23 1.89473 -0.00071 -0.01336 -0.01200 -0.02544 1.86929 A24 1.89474 -0.00070 -0.01336 -0.01201 -0.02544 1.86930 A25 1.90794 -0.00013 -0.00015 0.00013 -0.00013 1.90781 A26 1.90797 -0.00013 -0.00015 0.00011 -0.00015 1.90782 A27 1.66931 0.00127 -0.01079 0.01943 0.00862 1.67793 A28 2.11124 -0.00036 0.00756 -0.01255 -0.00498 2.10626 A29 1.90799 -0.00014 -0.00017 0.00011 -0.00017 1.90782 A30 1.90792 -0.00013 -0.00013 0.00014 -0.00010 1.90782 A31 1.86765 -0.00324 0.00632 -0.02538 -0.01900 1.84865 A32 1.96986 0.00159 0.00465 0.00957 0.01362 1.98348 A33 1.96987 0.00159 0.00465 0.00955 0.01360 1.98347 A34 1.89476 -0.00071 -0.01335 -0.01201 -0.02544 1.86932 A35 1.89472 -0.00070 -0.01336 -0.01200 -0.02544 1.86928 A36 1.86496 0.00131 0.00998 0.02831 0.03700 1.90196 D1 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D2 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D3 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14158 D4 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00000 D5 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D6 3.14155 0.00000 0.00002 0.00003 0.00004 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D9 0.00004 0.00000 -0.00002 -0.00003 -0.00004 0.00000 D10 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D11 -3.14154 0.00000 -0.00001 -0.00004 -0.00005 -3.14159 D12 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D13 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 D14 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D15 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D16 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00004 D17 -3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14158 D18 -1.05837 -0.00206 -0.00960 -0.02588 -0.03585 -1.09423 D19 1.05848 0.00206 0.00959 0.02581 0.03578 1.09426 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 2.08322 -0.00206 -0.00959 -0.02587 -0.03584 2.04738 D22 -2.08312 0.00206 0.00960 0.02582 0.03579 -2.04732 D23 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D24 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D25 -3.14157 0.00000 0.00001 0.00000 0.00002 -3.14155 D26 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D27 -2.08310 0.00206 0.00961 0.02584 0.03583 -2.04728 D28 2.08326 -0.00206 -0.00959 -0.02587 -0.03584 2.04742 D29 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D30 1.05846 0.00206 0.00960 0.02585 0.03583 1.09429 D31 -1.05836 -0.00206 -0.00960 -0.02586 -0.03584 -1.09420 D32 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D33 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D34 -3.14154 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D36 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00001 D37 -1.96813 -0.00035 0.00493 -0.00836 -0.00346 -1.97159 D38 1.96799 0.00036 -0.00492 0.00837 0.00348 1.97148 D39 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D40 0.16283 -0.00076 0.00682 -0.01867 -0.01195 0.15088 D41 -2.18423 -0.00004 -0.00302 -0.00194 -0.00501 -2.18924 D42 2.13093 -0.00040 0.00188 -0.01032 -0.00852 2.12242 D43 2.18400 0.00005 0.00305 0.00201 0.00512 2.18912 D44 -0.16306 0.00076 -0.00679 0.01874 0.01205 -0.15101 D45 -2.13109 0.00040 -0.00189 0.01036 0.00855 -2.12253 D46 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 D47 -2.13098 0.00040 -0.00189 0.01033 0.00852 -2.12246 D48 2.13097 -0.00040 0.00190 -0.01031 -0.00848 2.12249 D49 1.96806 0.00036 -0.00491 0.00838 0.00350 1.97156 D50 -0.16292 0.00076 -0.00682 0.01869 0.01199 -0.15093 D51 -2.18416 -0.00004 -0.00302 -0.00194 -0.00501 -2.18917 D52 -1.96806 -0.00035 0.00493 -0.00834 -0.00344 -1.97150 D53 2.18414 0.00004 0.00303 0.00198 0.00505 2.18919 D54 0.16290 -0.00075 0.00682 -0.01866 -0.01194 0.15096 Item Value Threshold Converged? Maximum Force 0.009171 0.000450 NO RMS Force 0.001875 0.000300 NO Maximum Displacement 0.037496 0.001800 NO RMS Displacement 0.007516 0.001200 NO Predicted change in Energy=-1.025006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653894 0.726665 0.000026 2 6 0 -1.858421 0.025230 -0.000015 3 6 0 -3.068044 0.722550 0.000007 4 6 0 -3.068040 2.128459 0.000075 5 6 0 -1.858408 2.825766 0.000124 6 6 0 -0.653888 2.124319 0.000096 7 1 0 0.285712 0.182221 -0.000001 8 1 0 -1.855689 -1.061683 -0.000070 9 1 0 -1.855665 3.912680 0.000169 10 1 0 0.285723 2.668755 0.000125 11 6 0 -4.424990 2.790618 0.000052 12 1 0 -4.617628 3.395957 -0.890155 13 1 0 -4.617655 3.395993 0.890241 14 16 0 -5.651165 1.425508 0.000045 15 8 0 -6.378535 1.425553 -1.277155 16 8 0 -6.378470 1.425471 1.277285 17 6 0 -4.424999 0.060394 -0.000021 18 1 0 -4.617646 -0.544943 -0.890230 19 1 0 -4.617653 -0.544986 0.890166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393878 0.000000 3 C 2.414154 1.396224 0.000000 4 C 2.791617 2.426262 1.405909 0.000000 5 C 2.420141 2.800536 2.426260 1.396226 0.000000 6 C 1.397655 2.420140 2.791614 2.414155 1.393878 7 H 1.085946 2.149873 3.397004 3.877563 3.403760 8 H 2.154646 1.086917 2.157149 3.412741 3.887451 9 H 3.405136 3.887451 3.412740 2.157151 1.086917 10 H 2.157451 3.403759 3.877559 3.397005 2.149872 11 C 4.298961 3.772883 2.473502 1.509890 2.566822 12 H 4.860940 4.446052 3.215697 2.190955 2.954828 13 H 4.860987 4.446119 3.215760 2.190969 2.954811 14 S 5.045900 4.042980 2.677063 2.677065 4.042985 15 O 5.906874 4.901370 3.617279 3.617288 4.901386 16 O 5.906818 4.901328 3.617245 3.617237 4.901319 17 C 3.829511 2.566819 1.509893 2.473506 3.772887 18 H 4.256862 2.954810 2.190965 3.215742 4.446100 19 H 4.256857 2.954815 2.190963 3.215722 4.446074 6 7 8 9 10 6 C 0.000000 7 H 2.157451 0.000000 8 H 3.405134 2.476468 0.000000 9 H 2.154647 4.301375 4.974364 0.000000 10 H 1.085946 2.486534 4.301373 2.476468 0.000000 11 C 3.829512 5.384649 4.630501 2.803650 4.712288 12 H 4.256859 5.929858 5.318940 2.947562 5.036296 13 H 4.256872 5.929913 5.319022 2.947504 5.036297 14 S 5.045901 6.065663 4.537815 4.537824 6.065666 15 O 5.906880 6.898492 5.317277 5.317303 6.898502 16 O 5.906813 6.898439 5.317248 5.317236 6.898431 17 C 4.298961 4.712286 2.803643 4.630506 5.384649 18 H 4.860969 5.036288 2.947509 5.318999 5.929891 19 H 4.860951 5.036290 2.947532 5.318972 5.929873 11 12 13 14 15 11 C 0.000000 12 H 1.093623 0.000000 13 H 1.093634 1.780396 0.000000 14 S 1.834948 2.396523 2.396540 0.000000 15 O 2.703886 2.670778 3.417739 1.469798 0.000000 16 O 2.703893 3.417773 2.670811 1.469801 2.554440 17 C 2.730225 3.457662 3.457732 1.834944 2.703892 18 H 3.457700 3.940900 4.324472 2.396546 2.670823 19 H 3.457698 4.324416 3.940979 2.396520 3.417749 16 17 18 19 16 O 0.000000 17 C 2.703885 0.000000 18 H 3.417771 1.093626 0.000000 19 H 2.670775 1.093633 1.780396 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 3.143259 -0.698829 -0.000020 2 6 0 1.938734 -1.400268 -0.000061 3 6 0 0.729109 -0.702952 -0.000039 4 6 0 0.729109 0.702957 0.000028 5 6 0 1.938738 1.400269 0.000078 6 6 0 3.143261 0.698825 0.000050 7 1 0 4.082867 -1.243270 -0.000047 8 1 0 1.941470 -2.487181 -0.000116 9 1 0 1.941478 2.487183 0.000123 10 1 0 4.082870 1.243264 0.000079 11 6 0 -0.627843 1.365113 0.000005 12 1 0 -0.820483 1.970451 -0.890201 13 1 0 -0.820510 1.970487 0.890195 14 16 0 -1.854014 -0.000001 -0.000001 15 8 0 -2.581384 0.000041 -1.277201 16 8 0 -2.581319 -0.000040 1.277239 17 6 0 -0.627844 -1.365112 -0.000067 18 1 0 -0.820489 -1.970449 -0.890276 19 1 0 -0.820496 -1.970492 0.890120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5021322 0.6550952 0.5858247 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 708.2017700941 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:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 -0.000001 Ang= 0.00 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=151356049. 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) = -858.244957227 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.000141238 -0.000078272 -0.000000293 2 6 0.000463319 -0.000351559 -0.000000281 3 6 -0.002401696 0.001238048 0.000001283 4 6 -0.002399329 -0.001239085 -0.000001411 5 6 0.000461996 0.000351823 -0.000000967 6 6 0.000141971 0.000078494 0.000000332 7 1 0.000312812 0.000011326 0.000000240 8 1 -0.000176060 -0.000005423 0.000000201 9 1 -0.000176022 0.000005011 0.000000290 10 1 0.000312582 -0.000011385 0.000000181 11 6 0.002605322 0.001842600 0.000006201 12 1 0.000038505 -0.000070652 -0.000679079 13 1 0.000039296 -0.000075025 0.000673675 14 16 -0.001065922 0.000001031 0.000001169 15 8 -0.000492347 -0.000000276 -0.000841443 16 8 -0.000490379 -0.000000122 0.000839164 17 6 0.002607209 -0.001843171 0.000004844 18 1 0.000037730 0.000073015 -0.000678107 19 1 0.000039775 0.000073621 0.000674003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607209 RMS 0.000846502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805237 RMS 0.000430599 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= -1.16D-03 DEPred=-1.03D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4939D-01 Trust test= 1.13D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00704 0.01199 0.01425 0.01628 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02134 0.02139 Eigenvalues --- 0.03319 0.04975 0.05301 0.06396 0.06745 Eigenvalues --- 0.07796 0.08043 0.08207 0.08622 0.10122 Eigenvalues --- 0.10690 0.13044 0.15990 0.16000 0.16000 Eigenvalues --- 0.16011 0.21711 0.22000 0.22712 0.24149 Eigenvalues --- 0.24670 0.25692 0.27404 0.32219 0.32605 Eigenvalues --- 0.32610 0.32614 0.32665 0.34803 0.34879 Eigenvalues --- 0.34987 0.34994 0.35723 0.39303 0.41741 Eigenvalues --- 0.44477 0.45917 0.46108 0.46608 0.91273 Eigenvalues --- 0.97539 RFO step: Lambda=-5.02718678D-05 EMin= 7.03851406D-03 Quartic linear search produced a step of 0.18357. Iteration 1 RMS(Cart)= 0.00225928 RMS(Int)= 0.00003618 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00003579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.00037 -0.00081 0.00132 0.00051 2.63456 R2 2.64118 0.00003 0.00092 -0.00067 0.00025 2.64144 R3 2.05214 0.00026 -0.00015 0.00087 0.00072 2.05286 R4 2.63848 0.00084 0.00040 0.00187 0.00227 2.64076 R5 2.05398 0.00000 -0.00001 -0.00005 -0.00005 2.05392 R6 2.65678 -0.00065 0.00016 -0.00281 -0.00264 2.65414 R7 2.85328 -0.00141 -0.00033 -0.00389 -0.00422 2.84907 R8 2.63848 0.00084 0.00040 0.00187 0.00227 2.64076 R9 2.85328 -0.00141 -0.00033 -0.00389 -0.00421 2.84907 R10 2.63405 0.00037 -0.00081 0.00132 0.00051 2.63456 R11 2.05398 0.00000 -0.00001 -0.00005 -0.00006 2.05392 R12 2.05214 0.00026 -0.00015 0.00087 0.00071 2.05286 R13 2.06665 0.00051 -0.00109 0.00206 0.00096 2.06761 R14 2.06667 0.00050 -0.00109 0.00203 0.00094 2.06761 R15 3.46755 0.00180 0.00681 0.00429 0.01109 3.47864 R16 2.77752 0.00097 0.00268 -0.00018 0.00250 2.78001 R17 2.77752 0.00097 0.00267 -0.00018 0.00249 2.78002 R18 3.46754 0.00181 0.00681 0.00429 0.01110 3.47864 R19 2.06665 0.00050 -0.00109 0.00205 0.00096 2.06761 R20 2.06667 0.00050 -0.00109 0.00203 0.00095 2.06761 A1 2.09813 -0.00017 0.00008 -0.00107 -0.00099 2.09714 A2 2.08910 0.00026 -0.00015 0.00190 0.00175 2.09085 A3 2.09596 -0.00009 0.00008 -0.00083 -0.00075 2.09520 A4 2.09132 0.00029 -0.00005 0.00178 0.00173 2.09305 A5 2.09561 0.00003 0.00026 0.00026 0.00052 2.09613 A6 2.09625 -0.00033 -0.00021 -0.00204 -0.00225 2.09400 A7 2.09374 -0.00012 -0.00002 -0.00071 -0.00074 2.09300 A8 2.16467 -0.00067 -0.00267 -0.00092 -0.00361 2.16106 A9 2.02478 0.00080 0.00270 0.00163 0.00435 2.02913 A10 2.09373 -0.00012 -0.00002 -0.00071 -0.00074 2.09300 A11 2.02478 0.00080 0.00270 0.00163 0.00435 2.02913 A12 2.16468 -0.00067 -0.00267 -0.00092 -0.00361 2.16106 A13 2.09132 0.00029 -0.00005 0.00178 0.00173 2.09305 A14 2.09625 -0.00033 -0.00021 -0.00203 -0.00225 2.09400 A15 2.09561 0.00003 0.00027 0.00026 0.00052 2.09613 A16 2.09813 -0.00017 0.00008 -0.00107 -0.00099 2.09714 A17 2.09595 -0.00009 0.00008 -0.00083 -0.00075 2.09520 A18 2.08910 0.00026 -0.00015 0.00190 0.00175 2.09085 A19 1.98347 0.00009 0.00250 -0.00215 0.00021 1.98368 A20 1.98348 0.00009 0.00249 -0.00215 0.00020 1.98368 A21 1.84865 -0.00069 -0.00349 -0.00072 -0.00422 1.84442 A22 1.90196 0.00019 0.00680 0.00170 0.00839 1.91035 A23 1.86929 0.00015 -0.00467 0.00188 -0.00279 1.86650 A24 1.86930 0.00015 -0.00467 0.00187 -0.00280 1.86650 A25 1.90781 0.00006 -0.00002 -0.00007 -0.00010 1.90772 A26 1.90782 0.00005 -0.00003 -0.00007 -0.00010 1.90772 A27 1.67793 -0.00021 0.00158 -0.00183 -0.00025 1.67768 A28 2.10626 -0.00004 -0.00091 0.00141 0.00049 2.10675 A29 1.90782 0.00006 -0.00003 -0.00007 -0.00010 1.90772 A30 1.90782 0.00005 -0.00002 -0.00008 -0.00010 1.90771 A31 1.84865 -0.00069 -0.00349 -0.00072 -0.00422 1.84442 A32 1.98348 0.00009 0.00250 -0.00215 0.00021 1.98369 A33 1.98347 0.00009 0.00250 -0.00215 0.00021 1.98367 A34 1.86932 0.00015 -0.00467 0.00186 -0.00281 1.86651 A35 1.86928 0.00015 -0.00467 0.00188 -0.00279 1.86649 A36 1.90196 0.00019 0.00679 0.00171 0.00838 1.91034 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D3 -3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14159 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D6 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D12 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D13 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D14 3.14156 0.00000 0.00000 0.00001 0.00002 3.14158 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D16 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14157 D18 -1.09423 -0.00021 -0.00658 0.00062 -0.00602 -1.10024 D19 1.09426 0.00021 0.00657 -0.00067 0.00596 1.10022 D20 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D21 2.04738 -0.00021 -0.00658 0.00061 -0.00603 2.04135 D22 -2.04732 0.00021 0.00657 -0.00068 0.00595 -2.04137 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D25 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 -2.04728 0.00021 0.00658 -0.00067 0.00596 -2.04131 D28 2.04742 -0.00021 -0.00658 0.00063 -0.00601 2.04141 D29 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D30 1.09429 0.00021 0.00658 -0.00065 0.00598 1.10027 D31 -1.09420 -0.00021 -0.00658 0.00065 -0.00599 -1.10019 D32 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D33 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D34 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D35 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D37 -1.97159 0.00002 -0.00063 0.00089 0.00025 -1.97133 D38 1.97148 -0.00002 0.00064 -0.00088 -0.00024 1.97123 D39 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D40 0.15088 -0.00017 -0.00219 -0.00104 -0.00321 0.14768 D41 -2.18924 -0.00020 -0.00092 -0.00280 -0.00370 -2.19294 D42 2.12242 -0.00018 -0.00156 -0.00191 -0.00345 2.11896 D43 2.18912 0.00020 0.00094 0.00281 0.00372 2.19284 D44 -0.15101 0.00017 0.00221 0.00104 0.00323 -0.14778 D45 -2.12253 0.00018 0.00157 0.00193 0.00347 -2.11906 D46 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D47 -2.12246 0.00018 0.00156 0.00193 0.00347 -2.11899 D48 2.12249 -0.00018 -0.00156 -0.00191 -0.00344 2.11904 D49 1.97156 -0.00002 0.00064 -0.00087 -0.00023 1.97132 D50 -0.15093 0.00017 0.00220 0.00106 0.00323 -0.14770 D51 -2.18917 -0.00020 -0.00092 -0.00279 -0.00369 -2.19286 D52 -1.97150 0.00002 -0.00063 0.00089 0.00026 -1.97124 D53 2.18919 0.00020 0.00093 0.00282 0.00372 2.19292 D54 0.15096 -0.00017 -0.00219 -0.00103 -0.00320 0.14776 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.007959 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in Energy=-5.175148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653796 0.726598 0.000034 2 6 0 -1.859250 0.026221 -0.000008 3 6 0 -3.070432 0.723246 0.000006 4 6 0 -3.070427 2.127758 0.000058 5 6 0 -1.859240 2.824773 0.000103 6 6 0 -0.653791 2.124387 0.000092 7 1 0 0.286548 0.182674 0.000024 8 1 0 -1.858159 -1.060666 -0.000046 9 1 0 -1.858141 3.911661 0.000151 10 1 0 0.286557 2.668304 0.000128 11 6 0 -4.422483 2.794830 0.000054 12 1 0 -4.615148 3.396560 -0.893215 13 1 0 -4.615154 3.396567 0.893317 14 16 0 -5.652755 1.425510 0.000051 15 8 0 -6.380476 1.425552 -1.278471 16 8 0 -6.380389 1.425471 1.278622 17 6 0 -4.422492 0.056183 -0.000028 18 1 0 -4.615167 -0.545512 -0.893318 19 1 0 -4.615161 -0.545592 0.893210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394148 0.000000 3 C 2.416638 1.397428 0.000000 4 C 2.793448 2.425573 1.404512 0.000000 5 C 2.419800 2.798552 2.425573 1.397428 0.000000 6 C 1.397789 2.419800 2.793447 2.416638 1.394147 7 H 1.086324 2.151494 3.400225 3.879772 3.403688 8 H 2.155181 1.086888 2.156837 3.411106 3.885440 9 H 3.405154 3.885440 3.411105 2.156837 1.086888 10 H 2.157426 3.403688 3.879771 3.400225 2.151494 11 C 4.298905 3.772977 2.473763 1.507661 2.563419 12 H 4.859928 4.444319 3.214125 2.189511 2.952963 13 H 4.859943 4.444352 3.214159 2.189513 2.952938 14 S 5.047580 4.043351 2.676111 2.676111 4.043352 15 O 5.909143 4.902456 3.617199 3.617203 4.902464 16 O 5.909067 4.902397 3.617153 3.617151 4.902393 17 C 3.827862 2.563417 1.507660 2.473763 3.772977 18 H 4.255444 2.952958 2.189516 3.214143 4.444340 19 H 4.255425 2.952940 2.189510 3.214144 4.444334 6 7 8 9 10 6 C 0.000000 7 H 2.157426 0.000000 8 H 3.405153 2.479045 0.000000 9 H 2.155181 4.301747 4.972327 0.000000 10 H 1.086324 2.485630 4.301747 2.479045 0.000000 11 C 3.827863 5.385010 4.630401 2.796992 4.710740 12 H 4.255440 5.929044 5.316541 2.943556 5.035388 13 H 4.255430 5.929061 5.316582 2.943499 5.035367 14 S 5.047581 6.067945 4.536522 4.536523 6.067946 15 O 5.909147 6.901340 5.316672 5.316684 6.901346 16 O 5.909065 6.901261 5.316619 5.316612 6.901258 17 C 4.298904 4.710738 2.796990 4.630400 5.385009 18 H 4.859943 5.035387 2.943537 5.316566 5.929061 19 H 4.859928 5.035365 2.943513 5.316560 5.929044 11 12 13 14 15 11 C 0.000000 12 H 1.094133 0.000000 13 H 1.094133 1.786532 0.000000 14 S 1.840817 2.399915 2.399918 0.000000 15 O 2.709850 2.673888 3.423145 1.471120 0.000000 16 O 2.709848 3.423178 2.673899 1.471121 2.557093 17 C 2.738647 3.463094 3.463142 1.840816 2.709850 18 H 3.463110 3.942072 4.328054 2.399922 2.673902 19 H 3.463130 4.328034 3.942159 2.399912 3.423148 16 17 18 19 16 O 0.000000 17 C 2.709844 0.000000 18 H 3.423172 1.094133 0.000000 19 H 2.673885 1.094134 1.786528 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 3.144005 -0.698895 -0.000013 2 6 0 1.938553 -1.399276 -0.000055 3 6 0 0.727369 -0.702255 -0.000041 4 6 0 0.727370 0.702257 0.000011 5 6 0 1.938555 1.399276 0.000056 6 6 0 3.144005 0.698894 0.000045 7 1 0 4.084351 -1.242816 -0.000023 8 1 0 1.939648 -2.486164 -0.000094 9 1 0 1.939650 2.486164 0.000104 10 1 0 4.084352 1.242813 0.000080 11 6 0 -0.624689 1.369325 0.000007 12 1 0 -0.817356 1.971054 -0.893262 13 1 0 -0.817362 1.971061 0.893270 14 16 0 -1.854956 0.000000 0.000004 15 8 0 -2.582677 0.000040 -1.278518 16 8 0 -2.582590 -0.000041 1.278575 17 6 0 -0.624689 -1.369323 -0.000075 18 1 0 -0.817362 -1.971018 -0.893365 19 1 0 -0.817356 -1.971098 0.893163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4982264 0.6547709 0.5855282 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 707.8113894159 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:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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) = -858.245013637 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000191777 -0.000261865 0.000000002 2 6 0.000368453 -0.000035678 0.000000431 3 6 -0.000391230 0.000078378 -0.000000260 4 6 -0.000391192 -0.000078554 -0.000000346 5 6 0.000367888 0.000035829 0.000000350 6 6 -0.000191368 0.000261831 -0.000000207 7 1 -0.000013020 -0.000005940 0.000000010 8 1 -0.000052734 -0.000036699 -0.000000136 9 1 -0.000052633 0.000036699 -0.000000221 10 1 -0.000013094 0.000005943 0.000000037 11 6 0.000461821 0.000036887 0.000000128 12 1 0.000016471 0.000118986 0.000012800 13 1 0.000016273 0.000118802 -0.000012816 14 16 -0.000859861 -0.000000134 -0.000000066 15 8 0.000215632 0.000000047 0.000430786 16 8 0.000215865 0.000000165 -0.000430884 17 6 0.000461555 -0.000037733 0.000001269 18 1 0.000016459 -0.000118276 0.000012195 19 1 0.000016494 -0.000118689 -0.000013073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859861 RMS 0.000209515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481257 RMS 0.000104775 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= -5.64D-05 DEPred=-5.18D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 8.4853D-01 9.7073D-02 Trust test= 1.09D+00 RLast= 3.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00704 0.01201 0.01424 0.01629 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02134 0.02139 Eigenvalues --- 0.03342 0.05023 0.05507 0.06423 0.06729 Eigenvalues --- 0.07761 0.07914 0.08151 0.08619 0.10160 Eigenvalues --- 0.10658 0.13030 0.15837 0.16000 0.16000 Eigenvalues --- 0.16038 0.19279 0.22000 0.22709 0.24157 Eigenvalues --- 0.24671 0.25750 0.27407 0.32230 0.32605 Eigenvalues --- 0.32609 0.32614 0.32628 0.33816 0.34879 Eigenvalues --- 0.34928 0.34994 0.35004 0.39295 0.41733 Eigenvalues --- 0.44451 0.46108 0.46167 0.46550 0.93761 Eigenvalues --- 0.97539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.92588166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07194 -0.07194 Iteration 1 RMS(Cart)= 0.00057065 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 -0.00020 0.00004 -0.00052 -0.00049 2.63407 R2 2.64144 0.00022 0.00002 0.00049 0.00051 2.64195 R3 2.05286 -0.00001 0.00005 -0.00007 -0.00002 2.05283 R4 2.64076 0.00015 0.00016 0.00025 0.00042 2.64117 R5 2.05392 0.00004 0.00000 0.00011 0.00010 2.05402 R6 2.65414 0.00002 -0.00019 0.00012 -0.00007 2.65407 R7 2.84907 -0.00026 -0.00030 -0.00055 -0.00085 2.84821 R8 2.64076 0.00015 0.00016 0.00025 0.00042 2.64117 R9 2.84907 -0.00026 -0.00030 -0.00055 -0.00085 2.84821 R10 2.63456 -0.00020 0.00004 -0.00052 -0.00048 2.63407 R11 2.05392 0.00004 0.00000 0.00011 0.00010 2.05402 R12 2.05286 -0.00001 0.00005 -0.00007 -0.00002 2.05283 R13 2.06761 0.00005 0.00007 0.00007 0.00014 2.06775 R14 2.06761 0.00005 0.00007 0.00007 0.00014 2.06775 R15 3.47864 0.00036 0.00080 0.00102 0.00182 3.48046 R16 2.78001 -0.00048 0.00018 -0.00058 -0.00040 2.77962 R17 2.78002 -0.00048 0.00018 -0.00058 -0.00040 2.77962 R18 3.47864 0.00036 0.00080 0.00102 0.00182 3.48046 R19 2.06761 0.00005 0.00007 0.00007 0.00014 2.06775 R20 2.06761 0.00005 0.00007 0.00007 0.00014 2.06775 A1 2.09714 0.00003 -0.00007 0.00017 0.00009 2.09723 A2 2.09085 -0.00003 0.00013 -0.00022 -0.00009 2.09075 A3 2.09520 0.00000 -0.00005 0.00005 0.00000 2.09520 A4 2.09305 -0.00003 0.00012 -0.00024 -0.00012 2.09294 A5 2.09613 0.00007 0.00004 0.00041 0.00045 2.09658 A6 2.09400 -0.00004 -0.00016 -0.00017 -0.00034 2.09367 A7 2.09300 0.00000 -0.00005 0.00008 0.00002 2.09302 A8 2.16106 -0.00013 -0.00026 -0.00032 -0.00058 2.16048 A9 2.02913 0.00013 0.00031 0.00024 0.00056 2.02968 A10 2.09300 0.00000 -0.00005 0.00008 0.00002 2.09302 A11 2.02913 0.00013 0.00031 0.00024 0.00056 2.02968 A12 2.16106 -0.00013 -0.00026 -0.00032 -0.00058 2.16048 A13 2.09305 -0.00003 0.00012 -0.00024 -0.00012 2.09294 A14 2.09400 -0.00004 -0.00016 -0.00017 -0.00033 2.09367 A15 2.09613 0.00007 0.00004 0.00041 0.00045 2.09658 A16 2.09714 0.00003 -0.00007 0.00017 0.00009 2.09723 A17 2.09520 0.00000 -0.00005 0.00005 0.00000 2.09520 A18 2.09085 -0.00003 0.00013 -0.00022 -0.00009 2.09075 A19 1.98368 0.00002 0.00001 0.00004 0.00005 1.98373 A20 1.98368 0.00002 0.00001 0.00004 0.00005 1.98373 A21 1.84442 -0.00010 -0.00030 -0.00011 -0.00041 1.84401 A22 1.91035 -0.00008 0.00060 -0.00117 -0.00057 1.90978 A23 1.86650 0.00008 -0.00020 0.00068 0.00048 1.86698 A24 1.86650 0.00008 -0.00020 0.00068 0.00048 1.86698 A25 1.90772 0.00002 -0.00001 0.00009 0.00008 1.90780 A26 1.90772 0.00002 -0.00001 0.00009 0.00008 1.90780 A27 1.67768 -0.00005 -0.00002 -0.00028 -0.00029 1.67738 A28 2.10675 -0.00003 0.00004 -0.00011 -0.00008 2.10667 A29 1.90772 0.00002 -0.00001 0.00009 0.00008 1.90780 A30 1.90771 0.00002 -0.00001 0.00009 0.00008 1.90780 A31 1.84442 -0.00010 -0.00030 -0.00011 -0.00041 1.84401 A32 1.98369 0.00001 0.00001 0.00003 0.00005 1.98373 A33 1.98367 0.00002 0.00001 0.00004 0.00005 1.98373 A34 1.86651 0.00008 -0.00020 0.00068 0.00047 1.86698 A35 1.86649 0.00008 -0.00020 0.00068 0.00048 1.86697 A36 1.91034 -0.00008 0.00060 -0.00117 -0.00056 1.90978 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D15 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D17 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D18 -1.10024 0.00004 -0.00043 0.00077 0.00034 -1.09991 D19 1.10022 -0.00004 0.00043 -0.00079 -0.00036 1.09986 D20 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D21 2.04135 0.00004 -0.00043 0.00077 0.00033 2.04169 D22 -2.04137 -0.00004 0.00043 -0.00079 -0.00036 -2.04173 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D25 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 -2.04131 -0.00004 0.00043 -0.00078 -0.00035 -2.04167 D28 2.04141 0.00004 -0.00043 0.00078 0.00034 2.04175 D29 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D30 1.10027 -0.00004 0.00043 -0.00078 -0.00035 1.09992 D31 -1.10019 0.00004 -0.00043 0.00078 0.00035 -1.09985 D32 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.97133 0.00000 0.00002 -0.00001 0.00001 -1.97132 D38 1.97123 0.00000 -0.00002 0.00000 -0.00002 1.97122 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D40 0.14768 0.00000 -0.00023 0.00033 0.00010 0.14778 D41 -2.19294 0.00001 -0.00027 0.00034 0.00007 -2.19287 D42 2.11896 0.00000 -0.00025 0.00034 0.00009 2.11905 D43 2.19284 -0.00001 0.00027 -0.00034 -0.00008 2.19276 D44 -0.14778 0.00000 0.00023 -0.00034 -0.00011 -0.14789 D45 -2.11906 0.00000 0.00025 -0.00034 -0.00009 -2.11915 D46 0.00004 0.00000 0.00000 0.00000 0.00001 0.00004 D47 -2.11899 0.00000 0.00025 -0.00033 -0.00008 -2.11906 D48 2.11904 0.00000 -0.00025 0.00035 0.00010 2.11914 D49 1.97132 0.00000 -0.00002 0.00001 -0.00001 1.97131 D50 -0.14770 0.00000 0.00023 -0.00032 -0.00009 -0.14779 D51 -2.19286 0.00001 -0.00027 0.00035 0.00008 -2.19277 D52 -1.97124 0.00000 0.00002 0.00000 0.00002 -1.97122 D53 2.19292 -0.00001 0.00027 -0.00033 -0.00006 2.19286 D54 0.14776 0.00000 -0.00023 0.00034 0.00011 0.14788 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.731932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654206 0.726464 0.000039 2 6 0 -1.859371 0.026102 -0.000001 3 6 0 -3.070729 0.723263 0.000007 4 6 0 -3.070724 2.127739 0.000057 5 6 0 -1.859362 2.824892 0.000100 6 6 0 -0.654201 2.124522 0.000090 7 1 0 0.286129 0.182546 0.000031 8 1 0 -1.858668 -1.060841 -0.000039 9 1 0 -1.858652 3.911835 0.000141 10 1 0 0.286138 2.668433 0.000123 11 6 0 -4.422005 2.795364 0.000055 12 1 0 -4.614261 3.397537 -0.893092 13 1 0 -4.614265 3.397540 0.893199 14 16 0 -5.653122 1.425510 0.000053 15 8 0 -6.380792 1.425554 -1.278254 16 8 0 -6.380698 1.425471 1.278415 17 6 0 -4.422014 0.055647 -0.000031 18 1 0 -4.614278 -0.546477 -0.893210 19 1 0 -4.614275 -0.546576 0.893081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.416526 1.397649 0.000000 4 C 2.793409 2.425748 1.404475 0.000000 5 C 2.419876 2.798790 2.425748 1.397649 0.000000 6 C 1.398057 2.419876 2.793409 2.416526 1.393891 7 H 1.086313 2.151197 3.400128 3.879722 3.403692 8 H 2.155270 1.086943 2.156877 3.411176 3.885733 9 H 3.405477 3.885733 3.411176 2.156877 1.086943 10 H 2.157658 3.403692 3.879722 3.400128 2.151197 11 C 4.298449 3.773050 2.473772 1.507210 2.562814 12 H 4.859460 4.444503 3.214320 2.189203 2.952149 13 H 4.859470 4.444530 3.214351 2.189205 2.952126 14 S 5.047557 4.043623 2.676173 2.676174 4.043624 15 O 5.909024 4.902617 3.617138 3.617139 4.902619 16 O 5.908939 4.902548 3.617086 3.617085 4.902545 17 C 3.827058 2.562813 1.507210 2.473772 3.773050 18 H 4.254462 2.952148 2.189205 3.214329 4.444513 19 H 4.254445 2.952126 2.189202 3.214343 4.444520 6 7 8 9 10 6 C 0.000000 7 H 2.157658 0.000000 8 H 3.405477 2.479147 0.000000 9 H 2.155271 4.302055 4.972676 0.000000 10 H 1.086313 2.485887 4.302055 2.479147 0.000000 11 C 3.827059 5.384547 4.630444 2.795941 4.709853 12 H 4.254459 5.928546 5.316763 2.942066 5.034216 13 H 4.254448 5.928558 5.316799 2.942016 5.034196 14 S 5.047557 6.067921 4.536498 4.536499 6.067921 15 O 5.909025 6.901227 5.316540 5.316544 6.901228 16 O 5.908938 6.901138 5.316478 5.316473 6.901136 17 C 4.298448 4.709853 2.795941 4.630444 5.384547 18 H 4.859468 5.034218 2.942059 5.316775 5.928555 19 H 4.859463 5.034195 2.942023 5.316787 5.928550 11 12 13 14 15 11 C 0.000000 12 H 1.094206 0.000000 13 H 1.094206 1.786292 0.000000 14 S 1.841780 2.401215 2.401216 0.000000 15 O 2.710591 2.675387 3.424114 1.470909 0.000000 16 O 2.710588 3.424148 2.675394 1.470909 2.556669 17 C 2.739717 3.464497 3.464544 1.841779 2.710593 18 H 3.464505 3.944013 4.329726 2.401217 2.675395 19 H 3.464539 4.329716 3.944116 2.401213 3.424117 16 17 18 19 16 O 0.000000 17 C 2.710587 0.000000 18 H 3.424145 1.094206 0.000000 19 H 2.675388 1.094206 1.786291 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 3.143748 -0.699029 -0.000009 2 6 0 1.938585 -1.399395 -0.000049 3 6 0 0.727224 -0.702238 -0.000041 4 6 0 0.727224 0.702238 0.000009 5 6 0 1.938585 1.399395 0.000052 6 6 0 3.143748 0.699029 0.000042 7 1 0 4.084084 -1.242943 -0.000017 8 1 0 1.939291 -2.486338 -0.000087 9 1 0 1.939291 2.486338 0.000092 10 1 0 4.084084 1.242943 0.000074 11 6 0 -0.624059 1.369859 0.000007 12 1 0 -0.816317 1.972030 -0.893141 13 1 0 -0.816321 1.972034 0.893151 14 16 0 -1.855171 0.000000 0.000005 15 8 0 -2.582842 0.000042 -1.278303 16 8 0 -2.582747 -0.000042 1.278366 17 6 0 -0.624059 -1.369858 -0.000080 18 1 0 -0.816320 -1.971983 -0.893258 19 1 0 -0.816317 -1.972082 0.893033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4976495 0.6548053 0.5854993 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 707.7825135511 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:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.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=151356049. 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) = -858.245015783 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000055556 -0.000092106 -0.000000078 2 6 0.000145501 0.000001771 0.000000038 3 6 -0.000115309 0.000085521 0.000000034 4 6 -0.000115437 -0.000085429 -0.000000060 5 6 0.000145425 -0.000001751 -0.000000039 6 6 -0.000055479 0.000092098 0.000000048 7 1 0.000008195 0.000010151 0.000000042 8 1 -0.000017372 0.000002855 0.000000018 9 1 -0.000017352 -0.000002860 -0.000000028 10 1 0.000008188 -0.000010153 0.000000017 11 6 0.000135252 -0.000052879 -0.000000140 12 1 -0.000015339 0.000034591 0.000012748 13 1 -0.000015383 0.000034595 -0.000012666 14 16 -0.000403249 0.000000305 -0.000000061 15 8 0.000131708 -0.000000139 0.000238418 16 8 0.000131790 -0.000000016 -0.000238306 17 6 0.000135050 0.000052409 0.000000313 18 1 -0.000015273 -0.000034342 0.000012517 19 1 -0.000015362 -0.000034619 -0.000012816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403249 RMS 0.000090519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272357 RMS 0.000042847 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 1 2 3 4 5 DE= -2.15D-06 DEPred=-1.73D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-03 DXNew= 8.4853D-01 1.1479D-02 Trust test= 1.24D+00 RLast= 3.83D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00704 0.01201 0.01424 0.01629 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02134 0.02139 Eigenvalues --- 0.03342 0.05024 0.05370 0.06423 0.06729 Eigenvalues --- 0.07759 0.07819 0.08149 0.08615 0.10174 Eigenvalues --- 0.10658 0.13026 0.14784 0.16000 0.16000 Eigenvalues --- 0.16091 0.18026 0.22000 0.22829 0.24157 Eigenvalues --- 0.24671 0.26406 0.27407 0.32231 0.32600 Eigenvalues --- 0.32605 0.32611 0.32614 0.33359 0.34879 Eigenvalues --- 0.34942 0.34994 0.35037 0.39665 0.41734 Eigenvalues --- 0.44271 0.45589 0.46108 0.47260 0.84953 Eigenvalues --- 0.97539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.96426900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36431 -0.38247 0.01815 Iteration 1 RMS(Cart)= 0.00014996 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00006 -0.00019 -0.00001 -0.00020 2.63387 R2 2.64195 0.00005 0.00018 0.00000 0.00018 2.64212 R3 2.05283 0.00000 -0.00002 0.00003 0.00001 2.05285 R4 2.64117 0.00009 0.00011 0.00017 0.00029 2.64146 R5 2.05402 0.00000 0.00004 -0.00004 0.00000 2.05402 R6 2.65407 -0.00007 0.00002 -0.00027 -0.00025 2.65383 R7 2.84821 -0.00004 -0.00023 -0.00003 -0.00026 2.84795 R8 2.64117 0.00009 0.00011 0.00017 0.00029 2.64146 R9 2.84821 -0.00004 -0.00023 -0.00003 -0.00026 2.84795 R10 2.63407 -0.00006 -0.00019 -0.00001 -0.00020 2.63387 R11 2.05402 0.00000 0.00004 -0.00004 0.00000 2.05402 R12 2.05283 0.00000 -0.00002 0.00003 0.00001 2.05285 R13 2.06775 0.00001 0.00003 0.00004 0.00007 2.06782 R14 2.06775 0.00001 0.00003 0.00004 0.00007 2.06782 R15 3.48046 0.00007 0.00046 0.00008 0.00054 3.48100 R16 2.77962 -0.00027 -0.00019 -0.00020 -0.00039 2.77922 R17 2.77962 -0.00027 -0.00019 -0.00020 -0.00039 2.77922 R18 3.48046 0.00007 0.00046 0.00008 0.00054 3.48100 R19 2.06775 0.00001 0.00003 0.00004 0.00007 2.06782 R20 2.06775 0.00001 0.00003 0.00004 0.00007 2.06782 A1 2.09723 0.00000 0.00005 -0.00007 -0.00002 2.09721 A2 2.09075 0.00001 -0.00007 0.00019 0.00013 2.09088 A3 2.09520 -0.00001 0.00001 -0.00012 -0.00010 2.09510 A4 2.09294 0.00001 -0.00007 0.00013 0.00006 2.09299 A5 2.09658 0.00001 0.00016 0.00000 0.00016 2.09674 A6 2.09367 -0.00002 -0.00008 -0.00013 -0.00021 2.09346 A7 2.09302 -0.00001 0.00002 -0.00006 -0.00003 2.09298 A8 2.16048 -0.00001 -0.00015 0.00007 -0.00007 2.16041 A9 2.02968 0.00002 0.00012 -0.00002 0.00010 2.02979 A10 2.09302 -0.00001 0.00002 -0.00006 -0.00003 2.09298 A11 2.02968 0.00002 0.00012 -0.00002 0.00010 2.02979 A12 2.16048 -0.00001 -0.00015 0.00007 -0.00007 2.16041 A13 2.09294 0.00001 -0.00007 0.00013 0.00006 2.09299 A14 2.09367 -0.00002 -0.00008 -0.00013 -0.00021 2.09346 A15 2.09658 0.00001 0.00016 0.00000 0.00016 2.09674 A16 2.09723 0.00000 0.00005 -0.00007 -0.00002 2.09721 A17 2.09520 -0.00001 0.00001 -0.00012 -0.00010 2.09510 A18 2.09075 0.00001 -0.00007 0.00019 0.00013 2.09088 A19 1.98373 0.00001 0.00002 0.00014 0.00016 1.98389 A20 1.98373 0.00001 0.00002 0.00014 0.00016 1.98389 A21 1.84401 0.00001 -0.00007 0.00013 0.00006 1.84407 A22 1.90978 -0.00002 -0.00036 -0.00012 -0.00048 1.90930 A23 1.86698 0.00000 0.00023 -0.00016 0.00006 1.86704 A24 1.86698 0.00000 0.00022 -0.00016 0.00006 1.86704 A25 1.90780 0.00001 0.00003 0.00004 0.00007 1.90787 A26 1.90780 0.00001 0.00003 0.00004 0.00007 1.90786 A27 1.67738 -0.00005 -0.00010 -0.00022 -0.00032 1.67706 A28 2.10667 -0.00001 -0.00004 0.00003 -0.00001 2.10666 A29 1.90780 0.00001 0.00003 0.00003 0.00007 1.90787 A30 1.90780 0.00001 0.00003 0.00003 0.00007 1.90786 A31 1.84401 0.00001 -0.00007 0.00013 0.00006 1.84407 A32 1.98373 0.00001 0.00001 0.00014 0.00016 1.98389 A33 1.98373 0.00001 0.00002 0.00014 0.00016 1.98389 A34 1.86698 0.00000 0.00022 -0.00016 0.00006 1.86704 A35 1.86697 0.00000 0.00023 -0.00016 0.00006 1.86704 A36 1.90978 -0.00002 -0.00036 -0.00012 -0.00048 1.90930 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D17 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14156 D18 -1.09991 0.00001 0.00023 -0.00005 0.00019 -1.09972 D19 1.09986 -0.00001 -0.00024 0.00003 -0.00020 1.09965 D20 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D21 2.04169 0.00001 0.00023 -0.00005 0.00018 2.04187 D22 -2.04173 -0.00001 -0.00024 0.00003 -0.00021 -2.04194 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.04167 -0.00001 -0.00024 0.00004 -0.00020 -2.04186 D28 2.04175 0.00001 0.00023 -0.00004 0.00020 2.04195 D29 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D30 1.09992 -0.00001 -0.00024 0.00004 -0.00019 1.09973 D31 -1.09985 0.00001 0.00024 -0.00004 0.00020 -1.09965 D32 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.97132 0.00000 0.00000 0.00004 0.00004 -1.97128 D38 1.97122 0.00000 0.00000 -0.00005 -0.00005 1.97117 D39 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D40 0.14778 0.00002 0.00010 0.00019 0.00029 0.14807 D41 -2.19287 0.00001 0.00009 0.00010 0.00019 -2.19267 D42 2.11905 0.00001 0.00010 0.00015 0.00024 2.11929 D43 2.19276 -0.00001 -0.00010 -0.00011 -0.00020 2.19256 D44 -0.14789 -0.00002 -0.00010 -0.00020 -0.00030 -0.14818 D45 -2.11915 -0.00001 -0.00010 -0.00015 -0.00025 -2.11940 D46 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D47 -2.11906 -0.00001 -0.00009 -0.00014 -0.00023 -2.11930 D48 2.11914 0.00001 0.00010 0.00016 0.00026 2.11940 D49 1.97131 0.00000 0.00000 -0.00004 -0.00004 1.97128 D50 -0.14779 -0.00002 -0.00009 -0.00019 -0.00028 -0.14807 D51 -2.19277 0.00001 0.00010 0.00011 0.00021 -2.19256 D52 -1.97122 0.00000 0.00000 0.00005 0.00006 -1.97117 D53 2.19286 -0.00001 -0.00009 -0.00010 -0.00019 2.19267 D54 0.14788 0.00002 0.00010 0.00020 0.00030 0.14818 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.637777D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3981 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3976 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4045 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.5072 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3939 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8418 -DE/DX = 0.0001 ! ! R16 R(14,15) 1.4709 -DE/DX = -0.0003 ! ! R17 R(14,16) 1.4709 -DE/DX = -0.0003 ! ! R18 R(14,17) 1.8418 -DE/DX = 0.0001 ! ! R19 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1625 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7913 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9164 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1253 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9583 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9211 -DE/DX = 0.0 ! ! A8 A(2,3,17) 123.7865 -DE/DX = 0.0 ! ! A9 A(4,3,17) 116.2923 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9211 -DE/DX = 0.0 ! ! A11 A(3,4,11) 116.2923 -DE/DX = 0.0 ! ! A12 A(5,4,11) 123.7865 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9164 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9583 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1253 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1625 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0462 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.7913 -DE/DX = 0.0 ! ! A19 A(4,11,12) 113.6593 -DE/DX = 0.0 ! ! A20 A(4,11,13) 113.6595 -DE/DX = 0.0 ! ! A21 A(4,11,14) 105.6542 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.4224 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.9698 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.9699 -DE/DX = 0.0 ! ! A25 A(11,14,15) 109.3089 -DE/DX = 0.0 ! ! A26 A(11,14,16) 109.3087 -DE/DX = 0.0 ! ! A27 A(11,14,17) 96.107 -DE/DX = -0.0001 ! ! A28 A(15,14,16) 120.7033 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.309 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.3086 -DE/DX = 0.0 ! ! A31 A(3,17,14) 105.6542 -DE/DX = 0.0 ! ! A32 A(3,17,18) 113.6596 -DE/DX = 0.0 ! ! A33 A(3,17,19) 113.6593 -DE/DX = 0.0 ! ! A34 A(14,17,18) 106.97 -DE/DX = 0.0 ! ! A35 A(14,17,19) 106.9697 -DE/DX = 0.0 ! ! A36 A(18,17,19) 109.4223 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9997 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D16 D(17,3,4,11) -0.0004 -DE/DX = 0.0 ! ! D17 D(2,3,17,14) 179.9983 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -63.0201 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 63.0172 -DE/DX = 0.0 ! ! D20 D(4,3,17,14) -0.0016 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 116.98 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -116.9827 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.9999 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9996 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 0.0004 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -116.979 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 116.9837 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) 0.0023 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 63.0208 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -63.0165 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -179.998 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0001 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9999 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) -112.9483 -DE/DX = 0.0 ! ! D38 D(4,11,14,16) 112.9425 -DE/DX = 0.0 ! ! D39 D(4,11,14,17) -0.0027 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 8.4671 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -125.6421 -DE/DX = 0.0 ! ! D42 D(12,11,14,17) 121.4128 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 125.636 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -8.4732 -DE/DX = 0.0 ! ! D45 D(13,11,14,17) -121.4184 -DE/DX = 0.0 ! ! D46 D(11,14,17,3) 0.0025 -DE/DX = 0.0 ! ! D47 D(11,14,17,18) -121.4134 -DE/DX = 0.0 ! ! D48 D(11,14,17,19) 121.4179 -DE/DX = 0.0 ! ! D49 D(15,14,17,3) 112.948 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -8.4679 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -125.6366 -DE/DX = 0.0 ! ! D52 D(16,14,17,3) -112.9428 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 125.6414 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 8.4726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654206 0.726464 0.000039 2 6 0 -1.859371 0.026102 -0.000001 3 6 0 -3.070729 0.723263 0.000007 4 6 0 -3.070724 2.127739 0.000057 5 6 0 -1.859362 2.824892 0.000100 6 6 0 -0.654201 2.124522 0.000090 7 1 0 0.286129 0.182546 0.000031 8 1 0 -1.858668 -1.060841 -0.000039 9 1 0 -1.858652 3.911835 0.000141 10 1 0 0.286138 2.668433 0.000123 11 6 0 -4.422005 2.795364 0.000055 12 1 0 -4.614261 3.397537 -0.893092 13 1 0 -4.614265 3.397540 0.893199 14 16 0 -5.653122 1.425510 0.000053 15 8 0 -6.380792 1.425554 -1.278254 16 8 0 -6.380698 1.425471 1.278415 17 6 0 -4.422014 0.055647 -0.000031 18 1 0 -4.614278 -0.546477 -0.893210 19 1 0 -4.614275 -0.546576 0.893081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.416526 1.397649 0.000000 4 C 2.793409 2.425748 1.404475 0.000000 5 C 2.419876 2.798790 2.425748 1.397649 0.000000 6 C 1.398057 2.419876 2.793409 2.416526 1.393891 7 H 1.086313 2.151197 3.400128 3.879722 3.403692 8 H 2.155270 1.086943 2.156877 3.411176 3.885733 9 H 3.405477 3.885733 3.411176 2.156877 1.086943 10 H 2.157658 3.403692 3.879722 3.400128 2.151197 11 C 4.298449 3.773050 2.473772 1.507210 2.562814 12 H 4.859460 4.444503 3.214320 2.189203 2.952149 13 H 4.859470 4.444530 3.214351 2.189205 2.952126 14 S 5.047557 4.043623 2.676173 2.676174 4.043624 15 O 5.909024 4.902617 3.617138 3.617139 4.902619 16 O 5.908939 4.902548 3.617086 3.617085 4.902545 17 C 3.827058 2.562813 1.507210 2.473772 3.773050 18 H 4.254462 2.952148 2.189205 3.214329 4.444513 19 H 4.254445 2.952126 2.189202 3.214343 4.444520 6 7 8 9 10 6 C 0.000000 7 H 2.157658 0.000000 8 H 3.405477 2.479147 0.000000 9 H 2.155271 4.302055 4.972676 0.000000 10 H 1.086313 2.485887 4.302055 2.479147 0.000000 11 C 3.827059 5.384547 4.630444 2.795941 4.709853 12 H 4.254459 5.928546 5.316763 2.942066 5.034216 13 H 4.254448 5.928558 5.316799 2.942016 5.034196 14 S 5.047557 6.067921 4.536498 4.536499 6.067921 15 O 5.909025 6.901227 5.316540 5.316544 6.901228 16 O 5.908938 6.901138 5.316478 5.316473 6.901136 17 C 4.298448 4.709853 2.795941 4.630444 5.384547 18 H 4.859468 5.034218 2.942059 5.316775 5.928555 19 H 4.859463 5.034195 2.942023 5.316787 5.928550 11 12 13 14 15 11 C 0.000000 12 H 1.094206 0.000000 13 H 1.094206 1.786292 0.000000 14 S 1.841780 2.401215 2.401216 0.000000 15 O 2.710591 2.675387 3.424114 1.470909 0.000000 16 O 2.710588 3.424148 2.675394 1.470909 2.556669 17 C 2.739717 3.464497 3.464544 1.841779 2.710593 18 H 3.464505 3.944013 4.329726 2.401217 2.675395 19 H 3.464539 4.329716 3.944116 2.401213 3.424117 16 17 18 19 16 O 0.000000 17 C 2.710587 0.000000 18 H 3.424145 1.094206 0.000000 19 H 2.675388 1.094206 1.786291 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 3.143748 -0.699029 -0.000009 2 6 0 1.938585 -1.399395 -0.000049 3 6 0 0.727224 -0.702238 -0.000041 4 6 0 0.727224 0.702238 0.000009 5 6 0 1.938585 1.399395 0.000052 6 6 0 3.143748 0.699029 0.000042 7 1 0 4.084084 -1.242943 -0.000017 8 1 0 1.939291 -2.486338 -0.000087 9 1 0 1.939291 2.486338 0.000092 10 1 0 4.084084 1.242943 0.000074 11 6 0 -0.624059 1.369859 0.000007 12 1 0 -0.816317 1.972030 -0.893141 13 1 0 -0.816321 1.972034 0.893151 14 16 0 -1.855171 0.000000 0.000005 15 8 0 -2.582842 0.000042 -1.278303 16 8 0 -2.582747 -0.000042 1.278366 17 6 0 -0.624059 -1.369858 -0.000080 18 1 0 -0.816320 -1.971983 -0.893258 19 1 0 -0.816317 -1.972082 0.893033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4976495 0.6548053 0.5854993 ********************************************************************** 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 -- -89.08979 -19.13833 -19.13832 -10.23402 -10.23402 Alpha occ. eigenvalues -- -10.22656 -10.22604 -10.21235 -10.21234 -10.21051 Alpha occ. eigenvalues -- -10.20999 -8.12010 -6.08415 -6.08351 -6.08337 Alpha occ. eigenvalues -- -1.09459 -0.99210 -0.89227 -0.82413 -0.79092 Alpha occ. eigenvalues -- -0.73353 -0.72866 -0.62404 -0.60604 -0.60389 Alpha occ. eigenvalues -- -0.52897 -0.49316 -0.49001 -0.48938 -0.45973 Alpha occ. eigenvalues -- -0.45704 -0.44793 -0.43152 -0.43113 -0.42836 Alpha occ. eigenvalues -- -0.37838 -0.37290 -0.36416 -0.32156 -0.30993 Alpha occ. eigenvalues -- -0.29548 -0.28352 -0.26840 -0.26370 Alpha virt. eigenvalues -- -0.02989 -0.02114 0.04992 0.06771 0.06942 Alpha virt. eigenvalues -- 0.08305 0.09306 0.10441 0.11150 0.11763 Alpha virt. eigenvalues -- 0.13633 0.16560 0.17031 0.18357 0.18897 Alpha virt. eigenvalues -- 0.22364 0.22995 0.28913 0.29754 0.31037 Alpha virt. eigenvalues -- 0.33027 0.36359 0.41095 0.43762 0.46390 Alpha virt. eigenvalues -- 0.47865 0.47984 0.50759 0.50901 0.52574 Alpha virt. eigenvalues -- 0.54574 0.55712 0.56468 0.57006 0.57964 Alpha virt. eigenvalues -- 0.58932 0.59500 0.59828 0.62100 0.62371 Alpha virt. eigenvalues -- 0.65904 0.66550 0.73286 0.74443 0.77368 Alpha virt. eigenvalues -- 0.79312 0.81046 0.81777 0.81839 0.84617 Alpha virt. eigenvalues -- 0.84686 0.85396 0.86422 0.86958 0.89315 Alpha virt. eigenvalues -- 0.89621 0.90699 0.93388 0.93886 0.94268 Alpha virt. eigenvalues -- 0.98149 1.01496 1.03232 1.04149 1.07028 Alpha virt. eigenvalues -- 1.09169 1.11858 1.14461 1.14707 1.18321 Alpha virt. eigenvalues -- 1.19698 1.22471 1.22583 1.26562 1.35519 Alpha virt. eigenvalues -- 1.37806 1.41745 1.42872 1.45193 1.47182 Alpha virt. eigenvalues -- 1.47589 1.48013 1.53569 1.66156 1.68532 Alpha virt. eigenvalues -- 1.73851 1.76572 1.77552 1.80974 1.81226 Alpha virt. eigenvalues -- 1.82971 1.83093 1.84966 1.87093 1.88633 Alpha virt. eigenvalues -- 1.90238 1.90652 1.90799 1.96245 2.01586 Alpha virt. eigenvalues -- 2.02347 2.04479 2.04680 2.06944 2.10811 Alpha virt. eigenvalues -- 2.13690 2.15241 2.17258 2.20551 2.20558 Alpha virt. eigenvalues -- 2.24941 2.25426 2.30025 2.30866 2.32028 Alpha virt. eigenvalues -- 2.36179 2.40339 2.44945 2.58036 2.62738 Alpha virt. eigenvalues -- 2.64267 2.72562 2.73648 2.74490 2.76717 Alpha virt. eigenvalues -- 2.76826 2.81900 2.91701 3.06541 3.39045 Alpha virt. eigenvalues -- 3.86567 3.88598 3.94472 4.07210 4.09548 Alpha virt. eigenvalues -- 4.14192 4.20546 4.30591 4.37387 4.38491 Alpha virt. eigenvalues -- 4.69735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858418 0.528943 -0.019430 -0.041408 -0.027212 0.541812 2 C 0.528943 4.987386 0.498576 -0.024176 -0.055003 -0.027212 3 C -0.019430 0.498576 4.752837 0.567185 -0.024176 -0.041408 4 C -0.041408 -0.024176 0.567185 4.752837 0.498576 -0.019430 5 C -0.027212 -0.055003 -0.024176 0.498576 4.987386 0.528943 6 C 0.541812 -0.027212 -0.041408 -0.019430 0.528943 4.858418 7 H 0.358243 -0.038744 0.003620 0.001088 0.004241 -0.040467 8 H -0.042121 0.358141 -0.042764 0.004633 0.000677 0.004384 9 H 0.004384 0.000677 0.004633 -0.042764 0.358141 -0.042121 10 H -0.040467 0.004241 0.001088 0.003620 -0.038744 0.358243 11 C 0.000004 0.013562 -0.033751 0.275621 -0.062083 0.006377 12 H 0.000038 -0.000267 -0.001279 -0.019333 -0.003202 -0.000007 13 H 0.000038 -0.000267 -0.001279 -0.019332 -0.003202 -0.000007 14 S -0.000086 -0.002375 -0.020992 -0.020992 -0.002375 -0.000086 15 O 0.000000 -0.000075 -0.000037 -0.000037 -0.000075 0.000000 16 O 0.000000 -0.000075 -0.000037 -0.000037 -0.000075 0.000000 17 C 0.006377 -0.062083 0.275621 -0.033751 0.013562 0.000004 18 H -0.000007 -0.003202 -0.019333 -0.001279 -0.000267 0.000038 19 H -0.000007 -0.003202 -0.019332 -0.001279 -0.000267 0.000038 7 8 9 10 11 12 1 C 0.358243 -0.042121 0.004384 -0.040467 0.000004 0.000038 2 C -0.038744 0.358141 0.000677 0.004241 0.013562 -0.000267 3 C 0.003620 -0.042764 0.004633 0.001088 -0.033751 -0.001279 4 C 0.001088 0.004633 -0.042764 0.003620 0.275621 -0.019333 5 C 0.004241 0.000677 0.358141 -0.038744 -0.062083 -0.003202 6 C -0.040467 0.004384 -0.042121 0.358243 0.006377 -0.000007 7 H 0.581565 -0.005100 -0.000180 -0.005149 0.000009 0.000000 8 H -0.005100 0.588105 0.000019 -0.000180 -0.000207 0.000002 9 H -0.000180 0.000019 0.588105 -0.005100 -0.007737 0.001085 10 H -0.005149 -0.000180 -0.005100 0.581565 -0.000186 -0.000002 11 C 0.000009 -0.000207 -0.007737 -0.000186 5.780780 0.334819 12 H 0.000000 0.000002 0.001085 -0.000002 0.334819 0.499846 13 H 0.000000 0.000002 0.001085 -0.000002 0.334820 -0.025372 14 S 0.000002 0.000081 0.000081 0.000002 0.153776 -0.012415 15 O 0.000000 0.000000 0.000000 0.000000 -0.052479 0.002112 16 O 0.000000 0.000000 0.000000 0.000000 -0.052479 0.001193 17 C -0.000186 -0.007737 -0.000207 0.000009 -0.114090 0.002670 18 H -0.000002 0.001085 0.000002 0.000000 0.002670 0.000141 19 H -0.000002 0.001085 0.000002 0.000000 0.002670 -0.000106 13 14 15 16 17 18 1 C 0.000038 -0.000086 0.000000 0.000000 0.006377 -0.000007 2 C -0.000267 -0.002375 -0.000075 -0.000075 -0.062083 -0.003202 3 C -0.001279 -0.020992 -0.000037 -0.000037 0.275621 -0.019333 4 C -0.019332 -0.020992 -0.000037 -0.000037 -0.033751 -0.001279 5 C -0.003202 -0.002375 -0.000075 -0.000075 0.013562 -0.000267 6 C -0.000007 -0.000086 0.000000 0.000000 0.000004 0.000038 7 H 0.000000 0.000002 0.000000 0.000000 -0.000186 -0.000002 8 H 0.000002 0.000081 0.000000 0.000000 -0.007737 0.001085 9 H 0.001085 0.000081 0.000000 0.000000 -0.000207 0.000002 10 H -0.000002 0.000002 0.000000 0.000000 0.000009 0.000000 11 C 0.334820 0.153776 -0.052479 -0.052479 -0.114090 0.002670 12 H -0.025372 -0.012415 0.002112 0.001193 0.002670 0.000141 13 H 0.499844 -0.012416 0.001193 0.002112 0.002670 -0.000106 14 S -0.012416 13.773547 0.440801 0.440804 0.153775 -0.012415 15 O 0.001193 0.440801 8.225573 -0.044055 -0.052479 0.002112 16 O 0.002112 0.440804 -0.044055 8.225572 -0.052479 0.001193 17 C 0.002670 0.153775 -0.052479 -0.052479 5.780781 0.334819 18 H -0.000106 -0.012415 0.002112 0.001193 0.334819 0.499846 19 H 0.000141 -0.012416 0.001193 0.002112 0.334820 -0.025372 19 1 C -0.000007 2 C -0.003202 3 C -0.019332 4 C -0.001279 5 C -0.000267 6 C 0.000038 7 H -0.000002 8 H 0.001085 9 H 0.000002 10 H 0.000000 11 C 0.002670 12 H -0.000106 13 H 0.000141 14 S -0.012416 15 O 0.001193 16 O 0.002112 17 C 0.334820 18 H -0.025372 19 H 0.499844 Mulliken charges: 1 1 C -0.127520 2 C -0.174847 3 C 0.120259 4 C 0.120258 5 C -0.174847 6 C -0.127520 7 H 0.141060 8 H 0.139894 9 H 0.139894 10 H 0.141060 11 C -0.582097 12 H 0.220076 13 H 0.220076 14 S 1.133698 15 O -0.523750 16 O -0.523749 17 C -0.582098 18 H 0.220076 19 H 0.220077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013540 2 C -0.034953 3 C 0.120259 4 C 0.120258 5 C -0.034953 6 C 0.013540 11 C -0.141945 14 S 1.133698 15 O -0.523750 16 O -0.523749 17 C -0.141945 Electronic spatial extent (au): = 1939.7062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2931 Y= 0.0000 Z= -0.0002 Tot= 5.2931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5572 YY= -59.4091 ZZ= -77.0164 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5629 YY= 12.5851 ZZ= -5.0222 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.8671 YYY= 0.0000 ZZZ= -0.0008 XYY= -5.5503 XXY= 0.0000 XXZ= 0.0010 XZZ= 0.0204 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.8285 YYYY= -446.5828 ZZZZ= -200.7478 XXXY= 0.0000 XXXZ= -0.0028 YYYX= 0.0000 YYYZ= -0.0038 ZZZX= -0.0006 ZZZY= -0.0047 XXYY= -354.0905 XXZZ= -396.5176 YYZZ= -110.4522 XXYZ= 0.0015 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 7.077825135511D+02 E-N=-3.430978133135D+03 KE= 8.524615375086D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|SJ1815|15 -Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.6542055387,0.7264643353,0.00 00394077|C,-1.8593710533,0.0261019616,-0.000000961|C,-3.0707290849,0.7 232634398,0.0000073921|C,-3.0707243214,2.1277388602,0.0000571346|C,-1. 8593615598,2.8248921222,0.0001002558|C,-0.6542008478,2.1245216084,0.00 00902825|H,0.2861293583,0.1825463382,0.0000313591|H,-1.8586684424,-1.0 608408631,-0.0000388009|H,-1.8586517697,3.9118349478,0.000140908|H,0.2 861377464,2.6684332429,0.0001227446|C,-4.4220050237,2.7953643328,0.000 0551713|H,-4.6142608601,3.3975367958,-0.8930924539|H,-4.6142652918,3.3 975398944,0.8931993811|S,-5.6531222091,1.4255095164,0.0000530262|O,-6. 380792394,1.4255543422,-1.2782544196|O,-6.3806975888,1.4254705374,1.27 8414509|C,-4.4220139887,0.0556473221,-0.0000313036|H,-4.6142779372,-0. 5464766637,-0.8932097416|H,-4.6142746432,-0.5465758406,0.8930811087||V ersion=EM64W-G09RevD.01|State=1-A|HF=-858.2450158|RMSD=5.032e-009|RMSF =9.052e-005|Dipole=2.0824507,-0.0000082,-0.0000623|Quadrupole=-5.62286 78,9.3567157,-3.7338479,0.0000542,0.0001449,0.0004411|PG=C01 [X(C8H8O2 S1)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:15:20 2017. 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:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6542055387,0.7264643353,0.0000394077 C,0,-1.8593710533,0.0261019616,-0.000000961 C,0,-3.0707290849,0.7232634398,0.0000073921 C,0,-3.0707243214,2.1277388602,0.0000571346 C,0,-1.8593615598,2.8248921222,0.0001002558 C,0,-0.6542008478,2.1245216084,0.0000902825 H,0,0.2861293583,0.1825463382,0.0000313591 H,0,-1.8586684424,-1.0608408631,-0.0000388009 H,0,-1.8586517697,3.9118349478,0.000140908 H,0,0.2861377464,2.6684332429,0.0001227446 C,0,-4.4220050237,2.7953643328,0.0000551713 H,0,-4.6142608601,3.3975367958,-0.8930924539 H,0,-4.6142652918,3.3975398944,0.8931993811 S,0,-5.6531222091,1.4255095164,0.0000530262 O,0,-6.380792394,1.4255543422,-1.2782544196 O,0,-6.3806975888,1.4254705374,1.278414509 C,0,-4.4220139887,0.0556473221,-0.0000313036 H,0,-4.6142779372,-0.5464766637,-0.8932097416 H,0,-4.6142746432,-0.5465758406,0.8930811087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3981 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4045 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.5072 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5072 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3939 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.8418 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4709 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.4709 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8418 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1625 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7913 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0462 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9164 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1253 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9583 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9211 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 123.7865 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 116.2923 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9211 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 116.2923 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 123.7865 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9164 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9583 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1253 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1625 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0462 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.7913 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 113.6593 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 113.6595 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 105.6542 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4224 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 106.9698 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.9699 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 109.3089 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 109.3087 calculate D2E/DX2 analytically ! ! A27 A(11,14,17) 96.107 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 120.7033 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.309 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 109.3086 calculate D2E/DX2 analytically ! ! A31 A(3,17,14) 105.6542 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 113.6596 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 113.6593 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 106.97 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 106.9697 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 109.4223 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -179.9999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9997 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,11) -0.0004 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,14) 179.9983 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -63.0201 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 63.0172 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,14) -0.0016 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 116.98 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -116.9827 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9996 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 0.0004 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -116.979 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 116.9837 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,14) 0.0023 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 63.0208 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -63.0165 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,14) -179.998 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9999 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,15) -112.9483 calculate D2E/DX2 analytically ! ! D38 D(4,11,14,16) 112.9425 calculate D2E/DX2 analytically ! ! D39 D(4,11,14,17) -0.0027 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 8.4671 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) -125.6421 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,17) 121.4128 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 125.636 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) -8.4732 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,17) -121.4184 calculate D2E/DX2 analytically ! ! D46 D(11,14,17,3) 0.0025 calculate D2E/DX2 analytically ! ! D47 D(11,14,17,18) -121.4134 calculate D2E/DX2 analytically ! ! D48 D(11,14,17,19) 121.4179 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,3) 112.948 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -8.4679 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -125.6366 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,3) -112.9428 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 125.6414 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 8.4726 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 -0.654206 0.726464 0.000039 2 6 0 -1.859371 0.026102 -0.000001 3 6 0 -3.070729 0.723263 0.000007 4 6 0 -3.070724 2.127739 0.000057 5 6 0 -1.859362 2.824892 0.000100 6 6 0 -0.654201 2.124522 0.000090 7 1 0 0.286129 0.182546 0.000031 8 1 0 -1.858668 -1.060841 -0.000039 9 1 0 -1.858652 3.911835 0.000141 10 1 0 0.286138 2.668433 0.000123 11 6 0 -4.422005 2.795364 0.000055 12 1 0 -4.614261 3.397537 -0.893092 13 1 0 -4.614265 3.397540 0.893199 14 16 0 -5.653122 1.425510 0.000053 15 8 0 -6.380792 1.425554 -1.278254 16 8 0 -6.380698 1.425471 1.278415 17 6 0 -4.422014 0.055647 -0.000031 18 1 0 -4.614278 -0.546477 -0.893210 19 1 0 -4.614275 -0.546576 0.893081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.416526 1.397649 0.000000 4 C 2.793409 2.425748 1.404475 0.000000 5 C 2.419876 2.798790 2.425748 1.397649 0.000000 6 C 1.398057 2.419876 2.793409 2.416526 1.393891 7 H 1.086313 2.151197 3.400128 3.879722 3.403692 8 H 2.155270 1.086943 2.156877 3.411176 3.885733 9 H 3.405477 3.885733 3.411176 2.156877 1.086943 10 H 2.157658 3.403692 3.879722 3.400128 2.151197 11 C 4.298449 3.773050 2.473772 1.507210 2.562814 12 H 4.859460 4.444503 3.214320 2.189203 2.952149 13 H 4.859470 4.444530 3.214351 2.189205 2.952126 14 S 5.047557 4.043623 2.676173 2.676174 4.043624 15 O 5.909024 4.902617 3.617138 3.617139 4.902619 16 O 5.908939 4.902548 3.617086 3.617085 4.902545 17 C 3.827058 2.562813 1.507210 2.473772 3.773050 18 H 4.254462 2.952148 2.189205 3.214329 4.444513 19 H 4.254445 2.952126 2.189202 3.214343 4.444520 6 7 8 9 10 6 C 0.000000 7 H 2.157658 0.000000 8 H 3.405477 2.479147 0.000000 9 H 2.155271 4.302055 4.972676 0.000000 10 H 1.086313 2.485887 4.302055 2.479147 0.000000 11 C 3.827059 5.384547 4.630444 2.795941 4.709853 12 H 4.254459 5.928546 5.316763 2.942066 5.034216 13 H 4.254448 5.928558 5.316799 2.942016 5.034196 14 S 5.047557 6.067921 4.536498 4.536499 6.067921 15 O 5.909025 6.901227 5.316540 5.316544 6.901228 16 O 5.908938 6.901138 5.316478 5.316473 6.901136 17 C 4.298448 4.709853 2.795941 4.630444 5.384547 18 H 4.859468 5.034218 2.942059 5.316775 5.928555 19 H 4.859463 5.034195 2.942023 5.316787 5.928550 11 12 13 14 15 11 C 0.000000 12 H 1.094206 0.000000 13 H 1.094206 1.786292 0.000000 14 S 1.841780 2.401215 2.401216 0.000000 15 O 2.710591 2.675387 3.424114 1.470909 0.000000 16 O 2.710588 3.424148 2.675394 1.470909 2.556669 17 C 2.739717 3.464497 3.464544 1.841779 2.710593 18 H 3.464505 3.944013 4.329726 2.401217 2.675395 19 H 3.464539 4.329716 3.944116 2.401213 3.424117 16 17 18 19 16 O 0.000000 17 C 2.710587 0.000000 18 H 3.424145 1.094206 0.000000 19 H 2.675388 1.094206 1.786291 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 3.143748 -0.699029 -0.000009 2 6 0 1.938585 -1.399395 -0.000049 3 6 0 0.727224 -0.702238 -0.000041 4 6 0 0.727224 0.702238 0.000009 5 6 0 1.938585 1.399395 0.000052 6 6 0 3.143748 0.699029 0.000042 7 1 0 4.084084 -1.242943 -0.000017 8 1 0 1.939291 -2.486338 -0.000087 9 1 0 1.939291 2.486338 0.000092 10 1 0 4.084084 1.242943 0.000074 11 6 0 -0.624059 1.369859 0.000007 12 1 0 -0.816317 1.972030 -0.893141 13 1 0 -0.816321 1.972034 0.893151 14 16 0 -1.855171 0.000000 0.000005 15 8 0 -2.582842 0.000042 -1.278303 16 8 0 -2.582747 -0.000042 1.278366 17 6 0 -0.624059 -1.369858 -0.000080 18 1 0 -0.816320 -1.971983 -0.893258 19 1 0 -0.816317 -1.972082 0.893033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4976495 0.6548053 0.5854993 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 707.7825135511 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:\Exercise 3 TS comp\Cheleotropic SO2 B3LYP.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=151356049. 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) = -858.245015783 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 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= 1.32D+02 6.36D+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= 1.92D+01 1.29D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.61D-01 1.02D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 8.08D-04 9.91D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.14D-06 2.93D-04. 52 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 9.77D-10 6.69D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 7.09D-13 1.56D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 5.37D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 347 with 60 vectors. Isotropic polarizability for W= 0.000000 97.17 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 -- -89.08979 -19.13833 -19.13832 -10.23402 -10.23402 Alpha occ. eigenvalues -- -10.22656 -10.22604 -10.21235 -10.21234 -10.21051 Alpha occ. eigenvalues -- -10.20999 -8.12010 -6.08415 -6.08351 -6.08337 Alpha occ. eigenvalues -- -1.09459 -0.99210 -0.89227 -0.82413 -0.79092 Alpha occ. eigenvalues -- -0.73353 -0.72866 -0.62404 -0.60604 -0.60389 Alpha occ. eigenvalues -- -0.52897 -0.49316 -0.49001 -0.48938 -0.45973 Alpha occ. eigenvalues -- -0.45704 -0.44793 -0.43152 -0.43113 -0.42836 Alpha occ. eigenvalues -- -0.37838 -0.37290 -0.36416 -0.32156 -0.30993 Alpha occ. eigenvalues -- -0.29548 -0.28352 -0.26840 -0.26370 Alpha virt. eigenvalues -- -0.02989 -0.02114 0.04992 0.06771 0.06942 Alpha virt. eigenvalues -- 0.08305 0.09306 0.10441 0.11150 0.11763 Alpha virt. eigenvalues -- 0.13633 0.16560 0.17031 0.18357 0.18897 Alpha virt. eigenvalues -- 0.22364 0.22995 0.28913 0.29754 0.31037 Alpha virt. eigenvalues -- 0.33027 0.36359 0.41095 0.43762 0.46390 Alpha virt. eigenvalues -- 0.47865 0.47984 0.50759 0.50901 0.52574 Alpha virt. eigenvalues -- 0.54574 0.55712 0.56468 0.57006 0.57964 Alpha virt. eigenvalues -- 0.58932 0.59500 0.59828 0.62100 0.62371 Alpha virt. eigenvalues -- 0.65904 0.66550 0.73286 0.74443 0.77368 Alpha virt. eigenvalues -- 0.79312 0.81046 0.81777 0.81839 0.84617 Alpha virt. eigenvalues -- 0.84686 0.85396 0.86422 0.86958 0.89315 Alpha virt. eigenvalues -- 0.89621 0.90699 0.93388 0.93886 0.94268 Alpha virt. eigenvalues -- 0.98149 1.01496 1.03232 1.04149 1.07028 Alpha virt. eigenvalues -- 1.09169 1.11858 1.14461 1.14707 1.18321 Alpha virt. eigenvalues -- 1.19698 1.22471 1.22583 1.26562 1.35519 Alpha virt. eigenvalues -- 1.37806 1.41745 1.42872 1.45193 1.47182 Alpha virt. eigenvalues -- 1.47589 1.48013 1.53569 1.66156 1.68532 Alpha virt. eigenvalues -- 1.73851 1.76572 1.77552 1.80974 1.81226 Alpha virt. eigenvalues -- 1.82971 1.83093 1.84966 1.87093 1.88633 Alpha virt. eigenvalues -- 1.90238 1.90652 1.90799 1.96245 2.01586 Alpha virt. eigenvalues -- 2.02347 2.04479 2.04680 2.06944 2.10811 Alpha virt. eigenvalues -- 2.13690 2.15241 2.17258 2.20551 2.20558 Alpha virt. eigenvalues -- 2.24941 2.25426 2.30025 2.30866 2.32028 Alpha virt. eigenvalues -- 2.36179 2.40339 2.44944 2.58036 2.62738 Alpha virt. eigenvalues -- 2.64267 2.72562 2.73648 2.74490 2.76717 Alpha virt. eigenvalues -- 2.76826 2.81900 2.91701 3.06541 3.39045 Alpha virt. eigenvalues -- 3.86567 3.88597 3.94472 4.07210 4.09548 Alpha virt. eigenvalues -- 4.14192 4.20546 4.30591 4.37387 4.38491 Alpha virt. eigenvalues -- 4.69735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858419 0.528943 -0.019430 -0.041408 -0.027212 0.541812 2 C 0.528943 4.987385 0.498576 -0.024176 -0.055003 -0.027212 3 C -0.019430 0.498576 4.752837 0.567185 -0.024176 -0.041408 4 C -0.041408 -0.024176 0.567185 4.752837 0.498576 -0.019430 5 C -0.027212 -0.055003 -0.024176 0.498576 4.987385 0.528943 6 C 0.541812 -0.027212 -0.041408 -0.019430 0.528943 4.858419 7 H 0.358243 -0.038744 0.003620 0.001088 0.004241 -0.040467 8 H -0.042121 0.358141 -0.042764 0.004633 0.000677 0.004384 9 H 0.004384 0.000677 0.004633 -0.042764 0.358141 -0.042121 10 H -0.040467 0.004241 0.001088 0.003620 -0.038744 0.358243 11 C 0.000004 0.013562 -0.033751 0.275621 -0.062083 0.006377 12 H 0.000038 -0.000267 -0.001279 -0.019333 -0.003202 -0.000007 13 H 0.000038 -0.000267 -0.001279 -0.019332 -0.003202 -0.000007 14 S -0.000086 -0.002375 -0.020992 -0.020992 -0.002375 -0.000086 15 O 0.000000 -0.000075 -0.000037 -0.000037 -0.000075 0.000000 16 O 0.000000 -0.000075 -0.000037 -0.000037 -0.000075 0.000000 17 C 0.006377 -0.062083 0.275621 -0.033751 0.013562 0.000004 18 H -0.000007 -0.003202 -0.019333 -0.001279 -0.000267 0.000038 19 H -0.000007 -0.003202 -0.019332 -0.001279 -0.000267 0.000038 7 8 9 10 11 12 1 C 0.358243 -0.042121 0.004384 -0.040467 0.000004 0.000038 2 C -0.038744 0.358141 0.000677 0.004241 0.013562 -0.000267 3 C 0.003620 -0.042764 0.004633 0.001088 -0.033751 -0.001279 4 C 0.001088 0.004633 -0.042764 0.003620 0.275621 -0.019333 5 C 0.004241 0.000677 0.358141 -0.038744 -0.062083 -0.003202 6 C -0.040467 0.004384 -0.042121 0.358243 0.006377 -0.000007 7 H 0.581565 -0.005100 -0.000180 -0.005149 0.000009 0.000000 8 H -0.005100 0.588105 0.000019 -0.000180 -0.000207 0.000002 9 H -0.000180 0.000019 0.588105 -0.005100 -0.007737 0.001085 10 H -0.005149 -0.000180 -0.005100 0.581565 -0.000186 -0.000002 11 C 0.000009 -0.000207 -0.007737 -0.000186 5.780781 0.334819 12 H 0.000000 0.000002 0.001085 -0.000002 0.334819 0.499846 13 H 0.000000 0.000002 0.001085 -0.000002 0.334820 -0.025372 14 S 0.000002 0.000081 0.000081 0.000002 0.153776 -0.012415 15 O 0.000000 0.000000 0.000000 0.000000 -0.052479 0.002112 16 O 0.000000 0.000000 0.000000 0.000000 -0.052479 0.001193 17 C -0.000186 -0.007737 -0.000207 0.000009 -0.114090 0.002670 18 H -0.000002 0.001085 0.000002 0.000000 0.002670 0.000141 19 H -0.000002 0.001085 0.000002 0.000000 0.002670 -0.000106 13 14 15 16 17 18 1 C 0.000038 -0.000086 0.000000 0.000000 0.006377 -0.000007 2 C -0.000267 -0.002375 -0.000075 -0.000075 -0.062083 -0.003202 3 C -0.001279 -0.020992 -0.000037 -0.000037 0.275621 -0.019333 4 C -0.019332 -0.020992 -0.000037 -0.000037 -0.033751 -0.001279 5 C -0.003202 -0.002375 -0.000075 -0.000075 0.013562 -0.000267 6 C -0.000007 -0.000086 0.000000 0.000000 0.000004 0.000038 7 H 0.000000 0.000002 0.000000 0.000000 -0.000186 -0.000002 8 H 0.000002 0.000081 0.000000 0.000000 -0.007737 0.001085 9 H 0.001085 0.000081 0.000000 0.000000 -0.000207 0.000002 10 H -0.000002 0.000002 0.000000 0.000000 0.000009 0.000000 11 C 0.334820 0.153776 -0.052479 -0.052479 -0.114090 0.002670 12 H -0.025372 -0.012415 0.002112 0.001193 0.002670 0.000141 13 H 0.499844 -0.012416 0.001193 0.002112 0.002670 -0.000106 14 S -0.012416 13.773547 0.440801 0.440804 0.153775 -0.012415 15 O 0.001193 0.440801 8.225573 -0.044055 -0.052479 0.002112 16 O 0.002112 0.440804 -0.044055 8.225572 -0.052479 0.001193 17 C 0.002670 0.153775 -0.052479 -0.052479 5.780781 0.334819 18 H -0.000106 -0.012415 0.002112 0.001193 0.334819 0.499846 19 H 0.000141 -0.012416 0.001193 0.002112 0.334820 -0.025372 19 1 C -0.000007 2 C -0.003202 3 C -0.019332 4 C -0.001279 5 C -0.000267 6 C 0.000038 7 H -0.000002 8 H 0.001085 9 H 0.000002 10 H 0.000000 11 C 0.002670 12 H -0.000106 13 H 0.000141 14 S -0.012416 15 O 0.001193 16 O 0.002112 17 C 0.334820 18 H -0.025372 19 H 0.499844 Mulliken charges: 1 1 C -0.127521 2 C -0.174847 3 C 0.120258 4 C 0.120258 5 C -0.174847 6 C -0.127521 7 H 0.141060 8 H 0.139894 9 H 0.139894 10 H 0.141060 11 C -0.582098 12 H 0.220077 13 H 0.220076 14 S 1.133698 15 O -0.523750 16 O -0.523749 17 C -0.582098 18 H 0.220076 19 H 0.220077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013540 2 C -0.034952 3 C 0.120258 4 C 0.120258 5 C -0.034952 6 C 0.013540 11 C -0.141945 14 S 1.133698 15 O -0.523750 16 O -0.523749 17 C -0.141945 APT charges: 1 1 C -0.024820 2 C -0.011571 3 C 0.012033 4 C 0.012033 5 C -0.011571 6 C -0.024820 7 H 0.020370 8 H 0.026881 9 H 0.026881 10 H 0.020370 11 C -0.111978 12 H 0.006075 13 H 0.006078 14 S 1.687242 15 O -0.766691 16 O -0.766686 17 C -0.111978 18 H 0.006075 19 H 0.006077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004450 2 C 0.015310 3 C 0.012033 4 C 0.012033 5 C 0.015310 6 C -0.004450 11 C -0.099825 14 S 1.687242 15 O -0.766691 16 O -0.766686 17 C -0.099826 Electronic spatial extent (au): = 1939.7062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2931 Y= 0.0000 Z= -0.0002 Tot= 5.2931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5572 YY= -59.4091 ZZ= -77.0164 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5630 YY= 12.5851 ZZ= -5.0222 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.8671 YYY= 0.0000 ZZZ= -0.0008 XYY= -5.5503 XXY= 0.0000 XXZ= 0.0010 XZZ= 0.0204 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.8284 YYYY= -446.5827 ZZZZ= -200.7478 XXXY= 0.0000 XXXZ= -0.0028 YYYX= 0.0000 YYYZ= -0.0038 ZZZX= -0.0006 ZZZY= -0.0047 XXYY= -354.0904 XXZZ= -396.5176 YYZZ= -110.4522 XXYZ= 0.0015 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 7.077825135511D+02 E-N=-3.430978140861D+03 KE= 8.524615399700D+02 Exact polarizability: 130.587 0.000 103.227 0.001 0.002 57.688 Approx polarizability: 190.680 0.000 176.743 0.002 0.003 101.957 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 --- -45.6517 -3.2991 -0.0035 -0.0031 -0.0031 3.1926 Low frequencies --- 5.9556 141.3684 221.7811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.6536634 6.9870721 81.6470766 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 -- -45.6507 141.3679 221.7811 Red. masses -- 4.9197 3.9803 3.8903 Frc consts -- 0.0060 0.0469 0.1127 IR Inten -- 5.6444 0.0000 5.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.17 2 6 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 0.13 3 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.26 4 6 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.26 5 6 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 0.13 6 6 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.17 7 1 0.00 0.00 0.23 0.00 0.00 0.28 0.00 0.00 -0.42 8 1 0.00 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.12 9 1 0.00 0.00 0.05 0.00 0.00 -0.38 0.00 0.00 0.12 10 1 0.00 0.00 0.23 0.00 0.00 -0.28 0.00 0.00 -0.42 11 6 0.00 0.00 -0.23 0.00 0.00 0.11 0.00 0.00 -0.05 12 1 0.03 -0.16 -0.34 -0.08 0.14 0.23 0.19 -0.14 -0.19 13 1 -0.03 0.16 -0.34 0.08 -0.14 0.23 -0.19 0.14 -0.19 14 16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 15 8 -0.24 0.00 0.12 0.00 0.19 0.00 -0.07 0.00 -0.03 16 8 0.24 0.00 0.12 0.00 -0.19 0.00 0.07 0.00 -0.03 17 6 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 -0.05 18 1 0.03 0.16 -0.34 0.08 0.14 -0.23 0.19 0.14 -0.19 19 1 -0.03 -0.16 -0.34 -0.08 -0.14 -0.23 -0.19 -0.14 -0.19 4 5 6 A A A Frequencies -- 280.4857 282.4428 310.2204 Red. masses -- 3.2806 5.5654 11.0785 Frc consts -- 0.1521 0.2616 0.6282 IR Inten -- 0.0000 2.9053 3.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.07 -0.15 0.00 0.26 0.00 0.00 2 6 0.00 0.00 0.02 -0.17 0.05 0.00 0.23 0.02 0.00 3 6 0.00 0.00 -0.02 -0.03 0.23 0.00 0.17 0.00 0.00 4 6 0.00 0.00 0.02 0.03 0.23 0.00 0.17 0.00 0.00 5 6 0.00 0.00 -0.02 0.17 0.05 0.00 0.23 -0.02 0.00 6 6 0.00 0.00 -0.04 0.07 -0.15 0.00 0.26 0.00 0.00 7 1 0.00 0.00 0.07 -0.15 -0.28 0.00 0.24 -0.03 0.00 8 1 0.00 0.00 0.03 -0.38 0.05 0.00 0.24 0.02 0.00 9 1 0.00 0.00 -0.03 0.38 0.05 0.00 0.24 -0.02 0.00 10 1 0.00 0.00 -0.07 0.15 -0.28 0.00 0.24 0.03 0.00 11 6 0.00 0.00 0.19 -0.04 0.17 0.00 0.09 -0.05 0.00 12 1 -0.02 0.26 0.37 -0.10 0.15 0.00 0.10 -0.03 0.01 13 1 0.02 -0.26 0.37 -0.10 0.15 0.00 0.10 -0.03 -0.01 14 16 0.00 0.00 0.00 0.00 -0.02 0.00 -0.19 0.00 0.00 15 8 0.00 -0.22 0.00 0.00 -0.21 0.00 -0.41 0.00 0.12 16 8 0.00 0.22 0.00 0.00 -0.21 0.00 -0.41 0.00 -0.12 17 6 0.00 0.00 -0.19 0.04 0.17 0.00 0.09 0.05 0.00 18 1 0.02 0.26 -0.37 0.10 0.15 0.00 0.10 0.03 0.01 19 1 -0.02 -0.26 -0.37 0.10 0.15 0.00 0.10 0.03 -0.01 7 8 9 A A A Frequencies -- 341.9383 430.3430 472.8072 Red. masses -- 2.7799 2.8567 5.8251 Frc consts -- 0.1915 0.3117 0.7672 IR Inten -- 0.0516 4.3699 31.6196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.10 0.03 0.06 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.21 0.08 -0.07 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.01 -0.16 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.01 -0.16 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.21 -0.08 -0.07 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 -0.10 -0.03 0.06 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 -0.12 0.07 0.13 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.57 0.22 -0.07 0.00 9 1 0.00 0.00 0.03 0.00 0.00 0.57 -0.22 -0.07 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 -0.12 -0.07 0.13 0.00 11 6 0.00 0.00 -0.13 0.00 0.00 -0.01 0.15 0.14 0.00 12 1 -0.05 -0.33 -0.34 -0.12 0.11 0.09 0.31 0.19 -0.01 13 1 0.05 0.33 -0.34 0.12 -0.11 0.09 0.31 0.19 0.01 14 16 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.21 0.00 15 8 0.18 0.00 0.02 0.00 0.00 0.00 0.00 -0.23 0.00 16 8 -0.18 0.00 0.02 0.00 0.00 0.00 0.00 -0.23 0.00 17 6 0.00 0.00 -0.13 0.00 0.00 -0.01 -0.15 0.14 0.00 18 1 -0.05 0.33 -0.34 -0.12 -0.11 0.09 -0.31 0.19 0.01 19 1 0.05 -0.33 -0.34 0.12 0.11 0.09 -0.31 0.19 -0.01 10 11 12 A A A Frequencies -- 497.5012 528.5751 559.2304 Red. masses -- 3.1586 12.5301 6.5042 Frc consts -- 0.4606 2.0626 1.1985 IR Inten -- 0.0000 39.9223 2.9293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 -0.24 0.00 0.00 -0.20 0.16 0.00 2 6 0.00 0.00 -0.07 -0.13 -0.12 0.00 -0.19 0.11 0.00 3 6 0.00 0.00 -0.22 0.02 0.00 0.00 -0.20 -0.04 0.00 4 6 0.00 0.00 0.22 0.02 0.00 0.00 0.20 -0.04 0.00 5 6 0.00 0.00 0.07 -0.13 0.12 0.00 0.19 0.11 0.00 6 6 0.00 0.00 -0.21 -0.24 0.00 0.00 0.20 0.16 0.00 7 1 0.00 0.00 0.47 -0.18 0.11 0.00 -0.30 -0.02 0.00 8 1 0.00 0.00 -0.05 -0.16 -0.12 0.00 -0.02 0.11 0.00 9 1 0.00 0.00 0.05 -0.16 0.12 0.00 0.02 0.11 0.00 10 1 0.00 0.00 -0.47 -0.18 -0.11 0.00 0.30 -0.02 0.00 11 6 0.00 0.00 0.02 0.17 0.05 0.00 0.27 -0.11 0.00 12 1 0.17 -0.19 -0.15 0.16 0.04 0.00 0.25 -0.10 0.01 13 1 -0.17 0.19 -0.15 0.16 0.04 0.00 0.25 -0.10 -0.01 14 16 0.00 0.00 0.00 0.33 0.00 0.00 0.00 -0.08 0.00 15 8 0.00 -0.01 0.00 -0.20 0.00 0.37 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.20 0.00 -0.37 0.00 -0.01 0.00 17 6 0.00 0.00 -0.02 0.17 -0.05 0.00 -0.27 -0.11 0.00 18 1 -0.17 -0.19 0.15 0.16 -0.04 0.00 -0.25 -0.10 -0.01 19 1 0.17 0.19 0.15 0.16 -0.04 0.00 -0.25 -0.10 0.01 13 14 15 A A A Frequencies -- 621.5499 692.2064 711.5199 Red. masses -- 6.5931 4.3832 3.3677 Frc consts -- 1.5007 1.2374 1.0045 IR Inten -- 2.5067 5.1257 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.18 2 6 0.01 0.28 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.16 3 6 -0.18 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.21 4 6 -0.18 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.21 5 6 0.01 -0.28 0.00 -0.02 0.02 0.00 0.00 0.00 0.16 6 6 0.19 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 -0.18 7 1 0.06 -0.20 0.00 -0.04 0.04 0.00 0.00 0.00 0.25 8 1 0.03 0.28 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.38 9 1 0.03 -0.28 0.00 -0.03 0.02 0.00 0.00 0.00 0.38 10 1 0.06 0.20 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.25 11 6 -0.13 0.23 0.00 0.18 0.30 0.00 0.00 0.00 -0.07 12 1 -0.19 0.18 -0.02 0.29 0.30 -0.02 -0.18 0.22 0.12 13 1 -0.19 0.18 0.02 0.29 0.30 0.02 0.18 -0.22 0.12 14 16 0.11 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.00 0.11 -0.02 0.00 -0.08 0.00 0.01 0.00 16 8 -0.02 0.00 -0.11 -0.02 0.00 0.08 0.00 -0.01 0.00 17 6 -0.13 -0.23 0.00 0.18 -0.30 0.00 0.00 0.00 0.07 18 1 -0.19 -0.18 -0.02 0.29 -0.30 -0.02 0.18 0.22 -0.12 19 1 -0.19 -0.18 0.02 0.29 -0.30 0.02 -0.18 -0.22 -0.12 16 17 18 A A A Frequencies -- 759.6346 778.4596 801.0411 Red. masses -- 1.1813 3.9816 5.7137 Frc consts -- 0.4016 1.4216 2.1601 IR Inten -- 38.3663 3.0704 33.2457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.02 0.02 0.00 -0.14 0.04 0.00 2 6 0.00 0.00 0.05 -0.10 0.24 0.00 -0.09 0.02 0.00 3 6 0.00 0.00 -0.03 -0.04 0.11 0.00 -0.02 -0.04 0.00 4 6 0.00 0.00 -0.03 -0.04 -0.11 0.00 0.02 -0.04 0.00 5 6 0.00 0.00 0.05 -0.10 -0.24 0.00 0.09 0.02 0.00 6 6 0.00 0.00 0.06 -0.02 -0.02 0.00 0.14 0.04 0.00 7 1 0.00 0.00 -0.56 -0.13 -0.15 0.00 -0.22 -0.10 0.00 8 1 0.00 0.00 -0.40 -0.22 0.24 0.00 -0.04 0.02 0.00 9 1 0.00 0.00 -0.40 -0.22 -0.24 0.00 0.04 0.02 0.00 10 1 0.00 0.00 -0.56 -0.13 0.15 0.00 0.22 -0.10 0.00 11 6 0.00 0.00 -0.02 0.18 -0.15 0.00 -0.20 -0.22 0.00 12 1 -0.06 0.08 0.04 0.32 -0.10 0.01 -0.30 -0.23 0.02 13 1 0.06 -0.08 0.04 0.32 -0.10 -0.01 -0.30 -0.23 -0.02 14 16 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.25 0.00 15 8 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.07 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.07 0.00 17 6 0.00 0.00 -0.02 0.18 0.15 0.00 0.20 -0.22 0.00 18 1 -0.06 -0.08 0.04 0.32 0.10 0.01 0.30 -0.23 -0.02 19 1 0.06 0.08 0.04 0.32 0.10 -0.01 0.30 -0.23 0.02 19 20 21 A A A Frequencies -- 866.6354 876.7329 916.2916 Red. masses -- 5.6575 1.2858 1.6137 Frc consts -- 2.5035 0.5823 0.7983 IR Inten -- 6.8753 0.0000 3.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.15 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 2 6 0.05 0.20 0.00 0.00 0.00 -0.08 0.00 0.00 0.03 3 6 -0.03 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 4 6 0.03 0.11 0.00 0.00 0.00 0.02 0.00 0.00 0.05 5 6 -0.05 0.20 0.00 0.00 0.00 0.08 0.00 0.00 0.03 6 6 -0.24 -0.15 0.00 0.00 0.00 0.06 0.00 0.00 -0.05 7 1 0.30 -0.05 0.00 0.00 0.00 0.32 0.00 0.00 0.29 8 1 -0.23 0.20 0.00 0.00 0.00 0.57 0.00 0.00 -0.19 9 1 0.23 0.20 0.00 0.00 0.00 -0.57 0.00 0.00 -0.19 10 1 -0.30 -0.05 0.00 0.00 0.00 -0.32 0.00 0.00 0.29 11 6 0.15 -0.20 0.00 0.00 0.00 -0.05 0.00 0.00 -0.13 12 1 0.16 -0.18 0.02 -0.01 0.16 0.06 0.00 0.40 0.14 13 1 0.16 -0.18 -0.02 0.01 -0.16 0.06 0.00 -0.40 0.14 14 16 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 0.00 0.03 16 8 0.00 -0.04 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 17 6 -0.15 -0.20 0.00 0.00 0.00 0.05 0.00 0.00 -0.13 18 1 -0.16 -0.18 -0.02 0.01 0.16 -0.06 0.00 -0.40 0.14 19 1 -0.16 -0.18 0.02 -0.01 -0.16 -0.06 0.00 0.40 0.14 22 23 24 A A A Frequencies -- 924.7752 955.0848 992.4669 Red. masses -- 1.6001 1.4068 1.2720 Frc consts -- 0.8062 0.7561 0.7382 IR Inten -- 0.0000 1.4567 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.10 2 6 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.05 6 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.10 7 1 0.00 0.00 0.16 0.00 0.00 -0.36 0.00 0.00 0.60 8 1 0.00 0.00 0.21 0.00 0.00 0.53 0.00 0.00 -0.36 9 1 0.00 0.00 -0.21 0.00 0.00 0.53 0.00 0.00 0.36 10 1 0.00 0.00 -0.16 0.00 0.00 -0.36 0.00 0.00 -0.60 11 6 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.00 12 1 -0.14 -0.41 -0.13 0.06 0.17 0.05 0.00 0.01 0.00 13 1 0.14 0.41 -0.13 -0.06 -0.17 0.05 0.00 -0.01 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 17 6 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.00 18 1 0.14 -0.41 0.13 0.06 -0.17 0.05 0.00 0.01 0.00 19 1 -0.14 0.41 0.13 -0.06 0.17 0.05 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1063.5063 1101.3118 1128.3153 Red. masses -- 2.3041 6.5516 2.1967 Frc consts -- 1.5354 4.6819 1.6477 IR Inten -- 5.3404 183.3758 1.9900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.14 0.00 0.02 -0.02 0.00 -0.01 -0.07 0.00 2 6 0.09 0.10 0.00 -0.04 0.01 0.00 0.04 0.16 0.00 3 6 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.02 -0.12 0.00 4 6 0.04 0.02 0.00 0.02 0.01 0.00 0.02 -0.12 0.00 5 6 0.09 -0.10 0.00 -0.04 -0.01 0.00 -0.04 0.16 0.00 6 6 -0.14 -0.14 0.00 0.02 0.02 0.00 0.01 -0.07 0.00 7 1 -0.04 0.34 0.00 -0.03 -0.10 0.00 -0.25 -0.48 0.00 8 1 0.54 0.11 0.00 -0.19 0.01 0.00 0.32 0.17 0.00 9 1 0.54 -0.11 0.00 -0.19 -0.01 0.00 -0.32 0.17 0.00 10 1 -0.04 -0.34 0.00 -0.03 0.10 0.00 0.25 -0.48 0.00 11 6 -0.01 0.00 0.00 0.05 0.01 0.00 -0.06 0.05 0.00 12 1 -0.09 -0.02 0.00 -0.35 -0.15 -0.02 0.07 0.08 -0.01 13 1 -0.09 -0.02 0.00 -0.35 -0.15 0.02 0.07 0.08 0.01 14 16 0.01 0.00 0.00 0.22 0.00 0.00 0.00 -0.02 0.00 15 8 -0.01 0.00 -0.02 -0.20 0.00 -0.30 0.00 0.01 0.00 16 8 -0.01 0.00 0.02 -0.20 0.00 0.30 0.00 0.01 0.00 17 6 -0.01 0.00 0.00 0.05 -0.01 0.00 0.06 0.05 0.00 18 1 -0.09 0.02 0.00 -0.35 0.15 -0.02 -0.07 0.08 0.01 19 1 -0.09 0.02 0.00 -0.35 0.15 0.02 -0.07 0.08 -0.01 28 29 30 A A A Frequencies -- 1129.2716 1139.8374 1188.6982 Red. masses -- 1.1476 1.1582 1.6839 Frc consts -- 0.8623 0.8866 1.4019 IR Inten -- 6.8872 0.0000 0.7242 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 0.07 -0.01 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.03 0.02 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.07 -0.12 -0.07 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.07 0.12 -0.07 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.15 0.14 0.00 8 1 0.00 0.00 -0.06 0.00 0.00 -0.03 0.03 0.01 0.00 9 1 0.00 0.00 -0.06 0.00 0.00 0.03 -0.03 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.15 0.14 0.00 11 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.03 0.07 0.00 12 1 0.49 0.05 -0.05 -0.49 -0.03 0.05 -0.45 -0.11 -0.02 13 1 -0.49 -0.05 -0.05 0.49 0.03 0.05 -0.45 -0.11 0.02 14 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.03 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.03 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.02 0.00 0.00 0.03 -0.03 0.07 0.00 18 1 0.49 -0.05 -0.05 0.49 -0.03 -0.05 0.45 -0.11 0.02 19 1 -0.49 0.05 -0.05 -0.49 0.03 -0.05 0.45 -0.11 -0.02 31 32 33 A A A Frequencies -- 1196.5246 1223.8379 1227.8119 Red. masses -- 1.1175 1.7067 1.6514 Frc consts -- 0.9427 1.5061 1.4668 IR Inten -- 1.1441 2.4487 22.4555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.05 0.01 0.00 0.03 0.00 0.00 2 6 -0.03 0.01 0.00 -0.07 0.03 0.00 0.02 -0.05 0.00 3 6 0.02 0.01 0.00 -0.05 -0.09 0.00 -0.12 0.00 0.00 4 6 0.02 -0.01 0.00 0.05 -0.09 0.00 -0.12 0.00 0.00 5 6 -0.03 -0.01 0.00 0.07 0.03 0.00 0.02 0.05 0.00 6 6 0.02 -0.05 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 7 1 0.29 0.51 0.00 0.17 0.23 0.00 0.18 0.24 0.00 8 1 -0.38 0.01 0.00 -0.49 0.03 0.00 0.23 -0.05 0.00 9 1 -0.38 -0.01 0.00 0.49 0.03 0.00 0.23 0.05 0.00 10 1 0.29 -0.51 0.00 -0.17 0.23 0.00 0.18 -0.24 0.00 11 6 0.00 0.01 0.00 -0.11 0.01 0.00 -0.04 -0.04 0.00 12 1 -0.05 -0.01 0.00 0.23 0.13 0.01 0.39 0.10 0.00 13 1 -0.05 -0.01 0.00 0.23 0.13 -0.01 0.39 0.10 0.00 14 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 15 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 -0.04 16 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.04 17 6 0.00 -0.01 0.00 0.11 0.01 0.00 -0.04 0.04 0.00 18 1 -0.05 0.01 0.00 -0.23 0.13 -0.01 0.39 -0.10 0.00 19 1 -0.05 0.01 0.00 -0.23 0.13 0.01 0.39 -0.10 0.00 34 35 36 A A A Frequencies -- 1277.4842 1325.1935 1329.1667 Red. masses -- 3.0728 10.9341 1.5095 Frc consts -- 2.9546 11.3133 1.5712 IR Inten -- 19.0652 180.0163 0.1278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 2 6 0.07 0.05 0.00 0.00 0.00 0.00 0.04 0.02 0.00 3 6 0.16 0.13 0.00 0.00 0.00 -0.02 0.10 -0.06 0.00 4 6 0.16 -0.13 0.00 0.00 0.00 -0.02 -0.10 -0.06 0.00 5 6 0.07 -0.05 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 6 6 -0.08 0.03 0.00 0.00 0.00 0.00 0.01 0.04 0.00 7 1 -0.12 -0.10 0.00 0.00 0.00 0.00 -0.17 -0.23 0.00 8 1 -0.34 0.06 0.00 0.00 0.00 -0.01 -0.57 0.03 0.00 9 1 -0.34 -0.06 0.00 0.00 0.00 -0.01 0.57 0.03 0.00 10 1 -0.12 0.10 0.00 0.00 0.00 0.00 0.17 -0.23 0.00 11 6 -0.18 0.03 0.00 0.00 0.00 -0.04 0.07 0.02 0.00 12 1 0.30 0.20 0.01 0.32 0.16 0.01 -0.16 -0.09 -0.03 13 1 0.30 0.20 -0.01 -0.32 -0.16 0.01 -0.16 -0.09 0.03 14 16 0.03 0.00 0.00 0.00 0.00 0.40 0.00 0.00 0.00 15 8 -0.02 0.00 -0.02 -0.19 0.00 -0.36 0.00 0.00 0.00 16 8 -0.02 0.00 0.02 0.19 0.00 -0.36 0.00 0.00 0.00 17 6 -0.18 -0.03 0.00 0.00 0.00 -0.04 -0.07 0.02 0.00 18 1 0.30 -0.20 0.01 0.32 -0.16 0.01 0.16 -0.09 0.03 19 1 0.30 -0.20 -0.01 -0.32 0.16 0.01 0.16 -0.09 -0.03 37 38 39 A A A Frequencies -- 1351.9718 1477.2709 1481.3940 Red. masses -- 5.0798 1.1239 1.1300 Frc consts -- 5.4706 1.4450 1.4610 IR Inten -- 0.2939 3.4849 1.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.20 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 2 6 -0.22 0.01 0.00 -0.01 0.02 0.00 0.02 0.01 0.00 3 6 0.15 -0.23 0.00 0.02 0.00 0.00 -0.02 -0.02 0.00 4 6 0.15 0.23 0.00 -0.02 0.00 0.00 -0.02 0.02 0.00 5 6 -0.22 -0.01 0.00 0.01 0.02 0.00 0.02 -0.01 0.00 6 6 0.10 -0.20 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 7 1 -0.17 -0.26 0.00 0.06 0.13 0.00 0.00 0.01 0.00 8 1 0.08 0.00 0.00 0.04 0.02 0.00 -0.06 0.01 0.00 9 1 0.08 0.00 0.00 -0.04 0.02 0.00 -0.06 -0.01 0.00 10 1 -0.17 0.26 0.00 -0.06 0.13 0.00 0.00 -0.01 0.00 11 6 -0.08 -0.03 0.00 -0.02 0.05 0.00 0.03 -0.06 0.00 12 1 0.28 0.16 0.05 0.13 -0.36 -0.30 -0.13 0.37 0.30 13 1 0.28 0.16 -0.05 0.13 -0.36 0.30 -0.13 0.37 -0.30 14 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 -0.01 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 6 -0.08 0.03 0.00 0.02 0.05 0.00 0.03 0.06 0.00 18 1 0.28 -0.16 0.05 -0.13 -0.36 0.30 -0.13 -0.37 0.30 19 1 0.28 -0.16 -0.05 -0.13 -0.36 -0.30 -0.13 -0.37 -0.30 40 41 42 A A A Frequencies -- 1504.1755 1534.2930 1636.5181 Red. masses -- 2.2301 2.3963 5.9648 Frc consts -- 2.9729 3.3236 9.4121 IR Inten -- 7.7338 21.2559 1.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 0.00 -0.04 0.08 0.00 0.09 0.33 0.00 2 6 0.02 -0.09 0.00 0.16 0.00 0.00 0.01 -0.16 0.00 3 6 -0.13 0.05 0.00 -0.08 -0.14 0.00 -0.08 0.28 0.00 4 6 0.13 0.05 0.00 -0.08 0.14 0.00 -0.08 -0.28 0.00 5 6 -0.02 -0.09 0.00 0.16 0.00 0.00 0.01 0.16 0.00 6 6 -0.12 0.10 0.00 -0.04 -0.08 0.00 0.09 -0.33 0.00 7 1 -0.23 -0.53 0.00 -0.20 -0.17 0.00 -0.30 -0.32 0.00 8 1 -0.09 -0.11 0.00 -0.56 0.00 0.00 -0.07 -0.17 0.00 9 1 0.09 -0.11 0.00 -0.56 0.00 0.00 -0.07 0.17 0.00 10 1 0.23 -0.53 0.00 -0.20 0.17 0.00 -0.30 0.32 0.00 11 6 -0.05 0.01 0.00 0.01 -0.02 0.00 0.02 0.02 0.00 12 1 0.11 -0.13 -0.12 0.11 -0.09 -0.07 -0.12 0.06 0.06 13 1 0.11 -0.13 0.12 0.11 -0.09 0.07 -0.12 0.06 -0.06 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.01 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 18 1 -0.11 -0.13 0.12 0.11 0.09 -0.07 -0.12 -0.06 0.06 19 1 -0.11 -0.13 -0.12 0.11 0.09 0.07 -0.12 -0.06 -0.06 43 44 45 A A A Frequencies -- 1663.7731 3084.7248 3085.5271 Red. masses -- 6.0095 1.0569 1.0571 Frc consts -- 9.8011 5.9252 5.9297 IR Inten -- 0.0745 2.0551 2.8260 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.24 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.24 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.20 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.45 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.02 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.00 0.00 0.01 -0.05 0.00 -0.01 0.05 0.00 12 1 -0.03 -0.01 0.00 -0.08 0.26 -0.41 0.08 -0.26 0.41 13 1 -0.03 -0.01 0.00 -0.08 0.26 0.41 0.08 -0.26 -0.41 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.00 18 1 0.03 -0.01 0.00 0.08 0.26 0.41 0.08 0.26 0.41 19 1 0.03 -0.01 0.00 0.08 0.26 -0.41 0.08 0.26 -0.41 46 47 48 A A A Frequencies -- 3140.2505 3140.2901 3185.6739 Red. masses -- 1.1088 1.1082 1.0860 Frc consts -- 6.4420 6.4388 6.4938 IR Inten -- 0.2752 0.0001 2.9513 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 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.24 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.24 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 12 1 -0.09 0.27 -0.40 0.09 -0.28 0.41 0.00 0.00 0.00 13 1 0.09 -0.27 -0.40 -0.09 0.28 0.41 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 18 1 -0.09 -0.28 -0.41 -0.08 -0.27 -0.40 0.00 0.00 0.00 19 1 0.09 0.28 -0.41 0.08 0.27 -0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3190.7989 3201.7128 3213.9409 Red. masses -- 1.0892 1.0930 1.0974 Frc consts -- 6.5337 6.6016 6.6788 IR Inten -- 1.6102 21.5870 20.2676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.05 0.03 0.00 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 6 6 -0.02 -0.01 0.00 0.04 0.02 0.00 -0.05 -0.03 0.00 7 1 0.23 -0.14 0.00 0.46 -0.26 0.00 0.56 -0.33 0.00 8 1 0.00 0.65 0.00 0.00 -0.47 0.00 0.00 -0.27 0.00 9 1 0.00 -0.65 0.00 0.00 -0.47 0.00 0.00 0.27 0.00 10 1 0.23 0.14 0.00 -0.46 -0.26 0.00 0.56 0.33 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 722.575842756.149543082.39694 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11987 0.03143 0.02810 Rotational constants (GHZ): 2.49765 0.65481 0.58550 1 imaginary frequencies ignored. Zero-point vibrational energy 383919.7 (Joules/Mol) 91.75902 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 203.40 319.09 403.56 406.37 446.34 (Kelvin) 491.97 619.17 680.26 715.79 760.50 804.61 894.27 995.93 1023.72 1092.94 1120.03 1152.52 1246.89 1261.42 1318.34 1330.54 1374.15 1427.94 1530.15 1584.54 1623.39 1624.77 1639.97 1710.27 1721.53 1760.83 1766.55 1838.01 1906.66 1912.37 1945.18 2125.46 2131.39 2164.17 2207.50 2354.58 2393.80 4438.23 4439.38 4518.11 4518.17 4583.47 4590.84 4606.54 4624.14 Zero-point correction= 0.146227 (Hartree/Particle) Thermal correction to Energy= 0.154229 Thermal correction to Enthalpy= 0.155174 Thermal correction to Gibbs Free Energy= 0.113235 Sum of electronic and zero-point Energies= -858.098788 Sum of electronic and thermal Energies= -858.090786 Sum of electronic and thermal Enthalpies= -858.089842 Sum of electronic and thermal Free Energies= -858.131780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.780 33.246 88.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.197 Vibrational 95.003 27.284 16.805 Vibration 1 0.615 1.912 2.785 Vibration 2 0.648 1.808 1.945 Vibration 3 0.680 1.710 1.531 Vibration 4 0.681 1.706 1.519 Vibration 5 0.699 1.654 1.361 Vibration 6 0.721 1.592 1.203 Vibration 7 0.792 1.404 0.858 Vibration 8 0.830 1.310 0.730 Vibration 9 0.853 1.256 0.664 Vibration 10 0.884 1.187 0.590 Vibration 11 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.823059D-52 -52.084569 -119.929152 Total V=0 0.149685D+16 15.175177 34.942137 Vib (Bot) 0.108401D-65 -65.964967 -151.889949 Vib (Bot) 1 0.143781D+01 0.157702 0.363122 Vib (Bot) 2 0.891219D+00 -0.050015 -0.115165 Vib (Bot) 3 0.685285D+00 -0.164129 -0.377921 Vib (Bot) 4 0.679830D+00 -0.167599 -0.385912 Vib (Bot) 5 0.609466D+00 -0.215051 -0.495172 Vib (Bot) 6 0.542370D+00 -0.265704 -0.611806 Vib (Bot) 7 0.404775D+00 -0.392786 -0.904423 Vib (Bot) 8 0.355906D+00 -0.448665 -1.033089 Vib (Bot) 9 0.331089D+00 -0.480055 -1.105367 Vib (Bot) 10 0.302968D+00 -0.518604 -1.194129 Vib (Bot) 11 0.278130D+00 -0.555752 -1.279666 Vib (V=0) 0.197142D+02 1.294779 2.981340 Vib (V=0) 1 0.202227D+01 0.305839 0.704220 Vib (V=0) 2 0.152190D+01 0.182385 0.419957 Vib (V=0) 3 0.134830D+01 0.129787 0.298845 Vib (V=0) 4 0.134390D+01 0.128367 0.295577 Vib (V=0) 5 0.128832D+01 0.110024 0.253339 Vib (V=0) 6 0.123768D+01 0.092607 0.213235 Vib (V=0) 7 0.114331D+01 0.058163 0.133924 Vib (V=0) 8 0.111373D+01 0.046781 0.107718 Vib (V=0) 9 0.109968D+01 0.041268 0.095022 Vib (V=0) 10 0.108463D+01 0.035281 0.081237 Vib (V=0) 11 0.107215D+01 0.030256 0.069667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.886919D+06 5.947884 13.695509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055567 -0.000092193 -0.000000078 2 6 0.000145508 0.000001738 0.000000038 3 6 -0.000115289 0.000085506 0.000000033 4 6 -0.000115417 -0.000085414 -0.000000060 5 6 0.000145432 -0.000001719 -0.000000039 6 6 -0.000055489 0.000092184 0.000000048 7 1 0.000008201 0.000010156 0.000000042 8 1 -0.000017370 0.000002872 0.000000018 9 1 -0.000017350 -0.000002876 -0.000000028 10 1 0.000008194 -0.000010159 0.000000017 11 6 0.000135236 -0.000052849 -0.000000141 12 1 -0.000015340 0.000034584 0.000012748 13 1 -0.000015383 0.000034587 -0.000012667 14 16 -0.000403227 0.000000305 -0.000000042 15 8 0.000131690 -0.000000139 0.000238377 16 8 0.000131775 -0.000000016 -0.000238279 17 6 0.000135034 0.000052379 0.000000313 18 1 -0.000015273 -0.000034335 0.000012517 19 1 -0.000015362 -0.000034611 -0.000012817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403227 RMS 0.000090514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272312 RMS 0.000042843 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 --- -0.00083 0.00579 0.01116 0.01671 0.01750 Eigenvalues --- 0.01968 0.02160 0.02480 0.02744 0.02768 Eigenvalues --- 0.03014 0.03202 0.04484 0.04537 0.05308 Eigenvalues --- 0.06222 0.06516 0.06913 0.07955 0.10090 Eigenvalues --- 0.11140 0.11611 0.11708 0.12478 0.12682 Eigenvalues --- 0.12842 0.15899 0.16423 0.17911 0.19240 Eigenvalues --- 0.19268 0.20626 0.22720 0.27630 0.28448 Eigenvalues --- 0.31000 0.34038 0.34064 0.34715 0.34739 Eigenvalues --- 0.35818 0.36004 0.36060 0.36322 0.38778 Eigenvalues --- 0.41809 0.46043 0.47494 0.51020 0.58123 Eigenvalues --- 0.59536 Eigenvalue 1 is -8.26D-04 should be greater than 0.000000 Eigenvector: D52 D38 D49 D37 D53 1 -0.21082 0.21082 -0.21082 0.21082 -0.20820 D41 D54 D44 D40 D50 1 0.20820 -0.20820 0.20820 0.20820 -0.20820 Angle between quadratic step and forces= 47.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014800 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00006 0.00000 -0.00026 -0.00026 2.63381 R2 2.64195 0.00005 0.00000 0.00023 0.00023 2.64218 R3 2.05283 0.00000 0.00000 0.00001 0.00001 2.05284 R4 2.64117 0.00009 0.00000 0.00032 0.00032 2.64149 R5 2.05402 0.00000 0.00000 -0.00001 -0.00001 2.05402 R6 2.65407 -0.00007 0.00000 -0.00027 -0.00027 2.65380 R7 2.84821 -0.00004 0.00000 -0.00025 -0.00025 2.84797 R8 2.64117 0.00009 0.00000 0.00032 0.00032 2.64149 R9 2.84821 -0.00004 0.00000 -0.00025 -0.00025 2.84797 R10 2.63407 -0.00006 0.00000 -0.00026 -0.00026 2.63381 R11 2.05402 0.00000 0.00000 -0.00001 -0.00001 2.05402 R12 2.05283 0.00000 0.00000 0.00001 0.00001 2.05284 R13 2.06775 0.00001 0.00000 0.00006 0.00006 2.06781 R14 2.06775 0.00001 0.00000 0.00006 0.00006 2.06781 R15 3.48046 0.00007 0.00000 0.00049 0.00049 3.48095 R16 2.77962 -0.00027 0.00000 -0.00049 -0.00049 2.77913 R17 2.77962 -0.00027 0.00000 -0.00049 -0.00049 2.77913 R18 3.48046 0.00007 0.00000 0.00050 0.00050 3.48095 R19 2.06775 0.00001 0.00000 0.00006 0.00006 2.06781 R20 2.06775 0.00001 0.00000 0.00006 0.00006 2.06781 A1 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A2 2.09075 0.00001 0.00000 0.00016 0.00016 2.09092 A3 2.09520 -0.00001 0.00000 -0.00015 -0.00015 2.09505 A4 2.09294 0.00001 0.00000 0.00004 0.00004 2.09298 A5 2.09658 0.00001 0.00000 0.00019 0.00019 2.09677 A6 2.09367 -0.00002 0.00000 -0.00023 -0.00023 2.09344 A7 2.09302 -0.00001 0.00000 -0.00003 -0.00003 2.09299 A8 2.16048 -0.00001 0.00000 -0.00005 -0.00005 2.16043 A9 2.02968 0.00002 0.00000 0.00008 0.00008 2.02976 A10 2.09302 -0.00001 0.00000 -0.00003 -0.00003 2.09299 A11 2.02968 0.00002 0.00000 0.00008 0.00008 2.02976 A12 2.16048 -0.00001 0.00000 -0.00005 -0.00005 2.16043 A13 2.09294 0.00001 0.00000 0.00004 0.00004 2.09298 A14 2.09367 -0.00002 0.00000 -0.00023 -0.00023 2.09344 A15 2.09658 0.00001 0.00000 0.00019 0.00019 2.09677 A16 2.09723 0.00000 0.00000 -0.00001 -0.00001 2.09722 A17 2.09520 -0.00001 0.00000 -0.00015 -0.00015 2.09505 A18 2.09075 0.00001 0.00000 0.00016 0.00016 2.09092 A19 1.98373 0.00001 0.00000 0.00020 0.00020 1.98393 A20 1.98373 0.00001 0.00000 0.00020 0.00020 1.98393 A21 1.84401 0.00001 0.00000 0.00010 0.00010 1.84411 A22 1.90978 -0.00002 0.00000 -0.00052 -0.00052 1.90926 A23 1.86698 0.00000 0.00000 0.00002 0.00002 1.86699 A24 1.86698 0.00000 0.00000 0.00001 0.00001 1.86699 A25 1.90780 0.00001 0.00000 0.00007 0.00007 1.90787 A26 1.90780 0.00001 0.00000 0.00007 0.00007 1.90787 A27 1.67738 -0.00005 0.00000 -0.00035 -0.00035 1.67703 A28 2.10667 -0.00001 0.00000 -0.00001 -0.00001 2.10666 A29 1.90780 0.00001 0.00000 0.00007 0.00007 1.90787 A30 1.90780 0.00001 0.00000 0.00007 0.00007 1.90787 A31 1.84401 0.00001 0.00000 0.00010 0.00010 1.84411 A32 1.98373 0.00001 0.00000 0.00020 0.00020 1.98393 A33 1.98373 0.00001 0.00000 0.00020 0.00020 1.98393 A34 1.86698 0.00000 0.00000 0.00002 0.00002 1.86699 A35 1.86697 0.00000 0.00000 0.00002 0.00002 1.86699 A36 1.90978 -0.00002 0.00000 -0.00052 -0.00052 1.90926 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14153 D18 -1.09991 0.00001 0.00000 0.00015 0.00015 -1.09976 D19 1.09986 -0.00001 0.00000 -0.00023 -0.00023 1.09963 D20 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D21 2.04169 0.00001 0.00000 0.00015 0.00015 2.04183 D22 -2.04173 -0.00001 0.00000 -0.00023 -0.00023 -2.04196 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.04167 -0.00001 0.00000 -0.00017 -0.00017 -2.04183 D28 2.04175 0.00001 0.00000 0.00021 0.00021 2.04196 D29 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D30 1.09992 -0.00001 0.00000 -0.00016 -0.00016 1.09976 D31 -1.09985 0.00001 0.00000 0.00022 0.00022 -1.09963 D32 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.97132 0.00000 0.00000 0.00001 0.00001 -1.97131 D38 1.97122 0.00000 0.00000 -0.00010 -0.00010 1.97112 D39 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D40 0.14778 0.00002 0.00000 0.00031 0.00031 0.14808 D41 -2.19287 0.00001 0.00000 0.00020 0.00020 -2.19267 D42 2.11905 0.00001 0.00000 0.00025 0.00025 2.11931 D43 2.19276 -0.00001 0.00000 -0.00028 -0.00028 2.19248 D44 -0.14789 -0.00002 0.00000 -0.00039 -0.00039 -0.14827 D45 -2.11915 -0.00001 0.00000 -0.00033 -0.00033 -2.11948 D46 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D47 -2.11906 -0.00001 0.00000 -0.00024 -0.00024 -2.11931 D48 2.11914 0.00001 0.00000 0.00034 0.00034 2.11948 D49 1.97131 0.00000 0.00000 0.00000 0.00000 1.97131 D50 -0.14779 -0.00002 0.00000 -0.00029 -0.00029 -0.14809 D51 -2.19277 0.00001 0.00000 0.00029 0.00029 -2.19248 D52 -1.97122 0.00000 0.00000 0.00010 0.00010 -1.97112 D53 2.19286 -0.00001 0.00000 -0.00019 -0.00019 2.19267 D54 0.14788 0.00002 0.00000 0.00040 0.00040 0.14827 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-3.073836D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3981 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3976 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4045 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.5072 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3939 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8418 -DE/DX = 0.0001 ! ! R16 R(14,15) 1.4709 -DE/DX = -0.0003 ! ! R17 R(14,16) 1.4709 -DE/DX = -0.0003 ! ! R18 R(14,17) 1.8418 -DE/DX = 0.0001 ! ! R19 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1625 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7913 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9164 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1253 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9583 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9211 -DE/DX = 0.0 ! ! A8 A(2,3,17) 123.7865 -DE/DX = 0.0 ! ! A9 A(4,3,17) 116.2923 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9211 -DE/DX = 0.0 ! ! A11 A(3,4,11) 116.2923 -DE/DX = 0.0 ! ! A12 A(5,4,11) 123.7865 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9164 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9583 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1253 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1625 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0462 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.7913 -DE/DX = 0.0 ! ! A19 A(4,11,12) 113.6593 -DE/DX = 0.0 ! ! A20 A(4,11,13) 113.6595 -DE/DX = 0.0 ! ! A21 A(4,11,14) 105.6542 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.4224 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.9698 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.9699 -DE/DX = 0.0 ! ! A25 A(11,14,15) 109.3089 -DE/DX = 0.0 ! ! A26 A(11,14,16) 109.3087 -DE/DX = 0.0 ! ! A27 A(11,14,17) 96.107 -DE/DX = -0.0001 ! ! A28 A(15,14,16) 120.7033 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.309 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.3086 -DE/DX = 0.0 ! ! A31 A(3,17,14) 105.6542 -DE/DX = 0.0 ! ! A32 A(3,17,18) 113.6596 -DE/DX = 0.0 ! ! A33 A(3,17,19) 113.6593 -DE/DX = 0.0 ! ! A34 A(14,17,18) 106.97 -DE/DX = 0.0 ! ! A35 A(14,17,19) 106.9697 -DE/DX = 0.0 ! ! A36 A(18,17,19) 109.4223 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9997 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D16 D(17,3,4,11) -0.0004 -DE/DX = 0.0 ! ! D17 D(2,3,17,14) 179.9983 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -63.0201 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 63.0172 -DE/DX = 0.0 ! ! D20 D(4,3,17,14) -0.0016 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 116.98 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -116.9827 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.9999 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9996 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 0.0004 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -116.979 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 116.9837 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) 0.0023 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 63.0208 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -63.0165 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -179.998 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9999 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9999 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) -112.9483 -DE/DX = 0.0 ! ! D38 D(4,11,14,16) 112.9425 -DE/DX = 0.0 ! ! D39 D(4,11,14,17) -0.0027 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 8.4671 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -125.6421 -DE/DX = 0.0 ! ! D42 D(12,11,14,17) 121.4128 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 125.636 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -8.4732 -DE/DX = 0.0 ! ! D45 D(13,11,14,17) -121.4184 -DE/DX = 0.0 ! ! D46 D(11,14,17,3) 0.0025 -DE/DX = 0.0 ! ! D47 D(11,14,17,18) -121.4134 -DE/DX = 0.0 ! ! D48 D(11,14,17,19) 121.4179 -DE/DX = 0.0 ! ! D49 D(15,14,17,3) 112.948 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -8.4679 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -125.6366 -DE/DX = 0.0 ! ! D52 D(16,14,17,3) -112.9428 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 125.6414 -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 Fri Dec 15 13:21:37 2017.