Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/597640/Gau-26794.inp" -scrdir="/scratch/webmo-5066/597640/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26795. 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: EM64L-G09RevD.01 24-Apr-2013 27-Feb-2017 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C6H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53554 B2 1.53556 B3 1.53554 B4 1.53555 B5 1.53552 B6 1.11662 B7 1.11612 B8 1.1161 B9 1.11668 B10 1.11664 B11 1.11612 B12 1.11614 B13 1.11666 B14 1.11665 B15 1.11613 B16 1.11664 B17 1.11611 A1 110.87386 A2 110.88167 A3 110.8804 A4 110.88582 A5 109.93257 A6 109.46497 A7 109.46733 A8 109.92487 A9 109.92356 A10 109.46393 A11 109.4763 A12 109.92829 A13 109.93712 A14 109.46375 A15 109.93972 A16 109.46742 D1 -56.37677 D2 56.36859 D3 -56.36546 D4 178.12266 D5 -64.50935 D6 64.50877 D7 -178.13534 D8 178.12785 D9 -64.51653 D10 64.49932 D11 -178.14419 D12 178.14174 D13 -64.49206 D14 178.1505 D15 -64.49364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 estimate D2E/DX2 ! ! R2 R(1,6) 1.5356 estimate D2E/DX2 ! ! R3 R(1,17) 1.1166 estimate D2E/DX2 ! ! R4 R(1,18) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.5356 estimate D2E/DX2 ! ! R6 R(2,15) 1.1166 estimate D2E/DX2 ! ! R7 R(2,16) 1.1161 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,13) 1.1161 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5356 estimate D2E/DX2 ! ! R12 R(4,11) 1.1166 estimate D2E/DX2 ! ! R13 R(4,12) 1.1161 estimate D2E/DX2 ! ! R14 R(5,6) 1.5355 estimate D2E/DX2 ! ! R15 R(5,9) 1.1161 estimate D2E/DX2 ! ! R16 R(5,10) 1.1167 estimate D2E/DX2 ! ! R17 R(6,7) 1.1166 estimate D2E/DX2 ! ! R18 R(6,8) 1.1161 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8825 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.9397 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4674 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.9287 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.4672 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.0747 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8739 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.9371 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4637 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.9277 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4723 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.0862 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8817 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.4763 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.9283 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.463 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.9347 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.0764 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.8804 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.9236 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.4639 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.9314 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.4774 estimate D2E/DX2 ! ! A24 A(11,4,12) 107.084 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.8858 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.4673 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.9249 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.4641 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.9363 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.0819 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.875 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.9262 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.473 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.9326 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.465 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.0893 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 56.3824 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 178.1417 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -64.4921 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 178.1505 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -60.0901 estimate D2E/DX2 ! ! D6 D(17,1,2,16) 57.2761 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -64.4936 estimate D2E/DX2 ! ! D8 D(18,1,2,15) 57.2657 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 174.6319 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -56.3775 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -178.1364 estimate D2E/DX2 ! ! D12 D(2,1,6,8) 64.4946 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -178.1521 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 60.089 estimate D2E/DX2 ! ! D15 D(17,1,6,8) -57.28 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 64.4987 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -57.2603 estimate D2E/DX2 ! ! D18 D(18,1,6,8) -174.6292 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -56.3768 estimate D2E/DX2 ! ! D20 D(1,2,3,13) 64.4993 estimate D2E/DX2 ! ! D21 D(1,2,3,14) -178.1442 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -178.1417 estimate D2E/DX2 ! ! D23 D(15,2,3,13) -57.2656 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 60.0909 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 64.4926 estimate D2E/DX2 ! ! D26 D(16,2,3,13) -174.6313 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -57.2748 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 56.3686 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 178.1279 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -64.5165 estimate D2E/DX2 ! ! D31 D(13,3,4,5) -64.5154 estimate D2E/DX2 ! ! D32 D(13,3,4,11) 57.2439 estimate D2E/DX2 ! ! D33 D(13,3,4,12) 174.5995 estimate D2E/DX2 ! ! D34 D(14,3,4,5) 178.1323 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -60.1085 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 57.2472 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -56.3655 estimate D2E/DX2 ! ! D38 D(3,4,5,9) 64.5088 estimate D2E/DX2 ! ! D39 D(3,4,5,10) -178.1353 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -178.1201 estimate D2E/DX2 ! ! D41 D(11,4,5,9) -57.2459 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 60.11 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 64.5117 estimate D2E/DX2 ! ! D44 D(12,4,5,9) -174.6141 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -57.2582 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 56.3674 estimate D2E/DX2 ! ! D47 D(4,5,6,7) 178.1227 estimate D2E/DX2 ! ! D48 D(4,5,6,8) -64.5094 estimate D2E/DX2 ! ! D49 D(9,5,6,1) -64.5087 estimate D2E/DX2 ! ! D50 D(9,5,6,7) 57.2465 estimate D2E/DX2 ! ! D51 D(9,5,6,8) 174.6145 estimate D2E/DX2 ! ! D52 D(10,5,6,1) 178.1307 estimate D2E/DX2 ! ! D53 D(10,5,6,7) -60.1141 estimate D2E/DX2 ! ! D54 D(10,5,6,8) 57.2539 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535540 3 6 0 1.434778 0.000000 2.082679 4 6 0 2.229246 -1.194658 1.535411 5 6 0 2.229028 -1.194839 -0.000141 6 6 0 0.794323 -1.194755 -0.547361 7 1 0 0.812544 -1.160500 -1.663309 8 1 0 0.285322 -2.144562 -0.256643 9 1 0 2.769057 -0.291760 -0.372287 10 1 0 2.781628 -2.087478 -0.380665 11 1 0 3.278499 -1.160285 1.915916 12 1 0 1.776393 -2.144399 1.907740 13 1 0 1.943912 0.949761 1.791983 14 1 0 1.416547 -0.033997 3.198668 15 1 0 -0.552524 0.892543 1.916303 16 1 0 -0.540021 -0.903225 1.907447 17 1 0 -1.049153 -0.033878 -0.380809 18 1 0 0.453132 0.949739 -0.371965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535540 0.000000 3 C 2.529059 1.535562 0.000000 4 C 2.958756 2.529179 1.535541 0.000000 5 C 2.529072 2.958804 2.529152 1.535553 0.000000 6 C 1.535576 2.529202 2.958839 2.529218 1.535521 7 H 2.184853 3.498517 3.970688 3.498575 2.184887 8 H 2.178628 2.809354 3.375325 2.809380 2.178476 9 H 2.809164 3.375293 2.809320 2.178516 1.116098 10 H 3.498560 3.970751 3.498518 2.184857 1.116678 11 H 3.970585 3.498500 2.184805 1.116645 2.184916 12 H 3.375425 2.809369 2.178475 1.116116 2.178659 13 H 2.809278 2.178671 1.116140 2.178480 2.809326 14 H 3.498462 2.184893 1.116656 2.184957 3.498580 15 H 2.184979 1.116645 2.184877 3.498533 3.970762 16 H 2.178484 1.116133 2.178613 2.809304 3.375139 17 H 1.116640 2.185009 3.498548 3.970795 3.498458 18 H 1.116105 2.178511 2.809077 3.375071 2.809141 6 7 8 9 10 6 C 0.000000 7 H 1.116623 0.000000 8 H 1.116123 1.795843 0.000000 9 H 2.178446 2.499879 3.100837 0.000000 10 H 2.184976 2.526214 2.500037 1.795781 0.000000 11 H 3.498577 4.346468 3.827260 2.499947 2.526034 12 H 2.809591 3.827461 2.628278 3.100996 2.500107 13 H 3.375357 4.203836 4.064803 2.627984 3.827138 14 H 3.970800 5.027191 4.203965 3.827198 4.346476 15 H 3.498636 4.346495 3.827229 4.203941 5.027242 16 H 2.809190 3.826999 2.627811 4.064613 4.203721 17 H 2.184898 2.525866 2.500245 3.826919 4.346511 18 H 2.178539 2.499971 3.100993 2.627705 3.827095 11 12 13 14 15 11 H 0.000000 12 H 1.795792 0.000000 13 H 2.499755 3.100854 0.000000 14 H 2.526033 2.499957 1.795733 0.000000 15 H 4.346359 3.827133 2.500185 2.525901 0.000000 16 H 3.827172 2.627982 3.101099 2.500194 1.795833 17 H 5.027157 4.204220 3.827142 4.346531 2.526188 18 H 4.203486 4.064698 2.627756 3.826921 2.500158 16 17 18 16 H 0.000000 17 H 2.500219 0.000000 18 H 3.100895 1.795673 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614119 -1.324718 -0.237594 2 6 0 -0.840199 -1.194285 0.237622 3 6 0 -1.454345 0.130477 -0.237539 4 6 0 -0.614177 1.324774 0.237498 5 6 0 0.840224 1.194226 -0.237471 6 6 0 1.454416 -0.130514 0.237561 7 1 0 2.499366 -0.224355 -0.144695 8 1 0 1.511238 -0.135572 1.352226 9 1 0 0.873114 1.240857 -1.352110 10 1 0 1.443846 2.052461 0.144685 11 1 0 -1.055511 2.276571 -0.144867 12 1 0 -0.638425 1.376644 1.352144 13 1 0 -1.511183 0.135674 -1.352219 14 1 0 -2.499415 0.224196 0.144517 15 1 0 -1.444022 -2.052389 -0.144414 16 1 0 -0.872818 -1.240864 1.352305 17 1 0 1.055580 -2.276673 0.144217 18 1 0 0.638004 -1.376309 -1.352250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2827882 4.2826244 2.4590575 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.5462201498 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 4.91D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=22482632. 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) = -235.878014042 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0113 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17778 -10.17769 -10.17769 -10.17748 -10.17748 Alpha occ. eigenvalues -- -10.17736 -0.82046 -0.72977 -0.72976 -0.59490 Alpha occ. eigenvalues -- -0.59490 -0.54074 -0.46936 -0.43061 -0.42745 Alpha occ. eigenvalues -- -0.42745 -0.36887 -0.36886 -0.36267 -0.33490 Alpha occ. eigenvalues -- -0.33490 -0.31249 -0.28974 -0.28973 Alpha virt. eigenvalues -- 0.08388 0.10548 0.13253 0.13254 0.15928 Alpha virt. eigenvalues -- 0.17014 0.17223 0.17223 0.18171 0.18172 Alpha virt. eigenvalues -- 0.18316 0.18317 0.23946 0.23947 0.25232 Alpha virt. eigenvalues -- 0.28144 0.28145 0.28919 0.52025 0.53087 Alpha virt. eigenvalues -- 0.54632 0.54633 0.55045 0.58976 0.58976 Alpha virt. eigenvalues -- 0.64047 0.64048 0.67034 0.71919 0.71920 Alpha virt. eigenvalues -- 0.75035 0.75413 0.83283 0.83284 0.85191 Alpha virt. eigenvalues -- 0.85191 0.85199 0.87987 0.90124 0.90126 Alpha virt. eigenvalues -- 0.91558 0.91560 0.94750 0.96135 0.96137 Alpha virt. eigenvalues -- 1.00064 1.01690 1.18370 1.18372 1.36663 Alpha virt. eigenvalues -- 1.36668 1.40833 1.40838 1.53789 1.59039 Alpha virt. eigenvalues -- 1.69689 1.69691 1.72979 1.73826 1.89116 Alpha virt. eigenvalues -- 1.89116 1.90888 1.90896 1.98443 1.98446 Alpha virt. eigenvalues -- 2.01328 2.02616 2.07279 2.13536 2.13541 Alpha virt. eigenvalues -- 2.25537 2.25540 2.36092 2.36094 2.36766 Alpha virt. eigenvalues -- 2.38097 2.38144 2.38146 2.60203 2.60205 Alpha virt. eigenvalues -- 2.65626 2.70703 2.70705 2.77987 4.12392 Alpha virt. eigenvalues -- 4.24825 4.24826 4.54522 4.55578 4.55579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000908 0.381951 -0.044140 -0.014056 -0.044113 0.381950 2 C 0.381951 5.000972 0.381951 -0.044106 -0.014069 -0.044089 3 C -0.044140 0.381951 5.000969 0.381953 -0.044107 -0.014058 4 C -0.014056 -0.044106 0.381953 5.000868 0.381954 -0.044130 5 C -0.044113 -0.014069 -0.044107 0.381954 5.001006 0.381960 6 C 0.381950 -0.044089 -0.014058 -0.044130 0.381960 5.000907 7 H -0.033586 0.004800 0.000079 0.004800 -0.033580 0.366415 8 H -0.040583 -0.004995 -0.000745 -0.004990 -0.040606 0.369773 9 H -0.004994 -0.000746 -0.004992 -0.040596 0.369771 -0.040612 10 H 0.004801 0.000079 0.004800 -0.033585 0.366406 -0.033573 11 H 0.000079 0.004801 -0.033595 0.366407 -0.033586 0.004801 12 H -0.000745 -0.004992 -0.040604 0.369787 -0.040584 -0.004992 13 H -0.004996 -0.040585 0.369772 -0.040598 -0.004993 -0.000745 14 H 0.004802 -0.033588 0.366402 -0.033575 0.004801 0.000079 15 H -0.033568 0.366411 -0.033580 0.004800 0.000079 0.004799 16 H -0.040608 0.369768 -0.040595 -0.004992 -0.000746 -0.004996 17 H 0.366400 -0.033578 0.004801 0.000079 0.004801 -0.033590 18 H 0.369786 -0.040600 -0.004998 -0.000745 -0.004996 -0.040596 7 8 9 10 11 12 1 C -0.033586 -0.040583 -0.004994 0.004801 0.000079 -0.000745 2 C 0.004800 -0.004995 -0.000746 0.000079 0.004801 -0.004992 3 C 0.000079 -0.000745 -0.004992 0.004800 -0.033595 -0.040604 4 C 0.004800 -0.004990 -0.040596 -0.033585 0.366407 0.369787 5 C -0.033580 -0.040606 0.369771 0.366406 -0.033586 -0.040584 6 C 0.366415 0.369773 -0.040612 -0.033573 0.004801 -0.004992 7 H 0.615107 -0.035236 -0.003993 -0.002686 -0.000160 -0.000039 8 H -0.035236 0.618943 0.005743 -0.003992 -0.000039 0.005258 9 H -0.003993 0.005743 0.618950 -0.035239 -0.003993 0.005741 10 H -0.002686 -0.003992 -0.035239 0.615118 -0.002684 -0.003993 11 H -0.000160 -0.000039 -0.003993 -0.002684 0.615151 -0.035243 12 H -0.000039 0.005258 0.005741 -0.003993 -0.035243 0.618942 13 H -0.000030 0.000166 0.005260 -0.000039 -0.003995 0.005742 14 H 0.000012 -0.000030 -0.000039 -0.000160 -0.002685 -0.003995 15 H -0.000160 -0.000039 -0.000030 0.000012 -0.000160 -0.000039 16 H -0.000039 0.005262 0.000166 -0.000030 -0.000039 0.005260 17 H -0.002686 -0.003989 -0.000039 -0.000160 0.000012 -0.000030 18 H -0.003990 0.005741 0.005263 -0.000039 -0.000030 0.000166 13 14 15 16 17 18 1 C -0.004996 0.004802 -0.033568 -0.040608 0.366400 0.369786 2 C -0.040585 -0.033588 0.366411 0.369768 -0.033578 -0.040600 3 C 0.369772 0.366402 -0.033580 -0.040595 0.004801 -0.004998 4 C -0.040598 -0.033575 0.004800 -0.004992 0.000079 -0.000745 5 C -0.004993 0.004801 0.000079 -0.000746 0.004801 -0.004996 6 C -0.000745 0.000079 0.004799 -0.004996 -0.033590 -0.040596 7 H -0.000030 0.000012 -0.000160 -0.000039 -0.002686 -0.003990 8 H 0.000166 -0.000030 -0.000039 0.005262 -0.003989 0.005741 9 H 0.005260 -0.000039 -0.000030 0.000166 -0.000039 0.005263 10 H -0.000039 -0.000160 0.000012 -0.000030 -0.000160 -0.000039 11 H -0.003995 -0.002685 -0.000160 -0.000039 0.000012 -0.000030 12 H 0.005742 -0.003995 -0.000039 0.005260 -0.000030 0.000166 13 H 0.618966 -0.035252 -0.003989 0.005739 -0.000039 0.005263 14 H -0.035252 0.615149 -0.002687 -0.003989 -0.000160 -0.000039 15 H -0.003989 -0.002687 0.615088 -0.035236 -0.002686 -0.003990 16 H 0.005739 -0.003989 -0.035236 0.618944 -0.003988 0.005742 17 H -0.000039 -0.000160 -0.002686 -0.003988 0.615160 -0.035257 18 H 0.005263 -0.000039 -0.003990 0.005742 -0.035257 0.618963 Mulliken charges: 1 1 C -0.249287 2 C -0.249384 3 C -0.249315 4 C -0.249275 5 C -0.249397 6 C -0.249302 7 H 0.124974 8 H 0.124360 9 H 0.124380 10 H 0.124963 11 H 0.124957 12 H 0.124359 13 H 0.124353 14 H 0.124954 15 H 0.124976 16 H 0.124376 17 H 0.124950 18 H 0.124358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000021 2 C -0.000032 3 C -0.000008 4 C 0.000041 5 C -0.000054 6 C 0.000031 Electronic spatial extent (au): = 594.6701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3937 YY= -40.3946 ZZ= -39.4952 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2993 YY= -0.3001 ZZ= 0.5993 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0005 ZZZ= 0.0006 XYY= -0.0004 XXY= -0.0013 XXZ= -0.0013 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0009 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3041 YYYY= -359.2955 ZZZZ= -100.3630 XXXY= -0.0008 XXXZ= -2.4547 YYYX= 0.0020 YYYZ= -0.6730 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -119.7645 XXZZ= -78.1925 YYZZ= -78.1909 XXYZ= 0.6760 YYXZ= 2.4540 ZZXY= -0.0005 N-N= 2.545462201498D+02 E-N=-1.053561289245D+03 KE= 2.332357205223D+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 -0.009935448 0.003097020 -0.005470533 2 6 -0.008136091 0.006648191 0.005364313 3 6 0.001665686 0.003077230 0.011309597 4 6 0.009916343 -0.003077322 0.005469144 5 6 0.008182656 -0.006679377 -0.005374267 6 6 -0.001667688 -0.003054252 -0.011258906 7 1 -0.000957987 -0.001774350 0.011147400 8 1 0.004475203 0.008337309 -0.003103275 9 1 -0.004428163 -0.008330101 0.003054771 10 1 -0.004504893 0.009963980 0.003090973 11 1 -0.010767402 -0.001781827 -0.003106884 12 1 0.004506482 0.008329398 -0.003070402 13 1 -0.004509150 -0.008331749 0.003088673 14 1 0.000963697 0.001751011 -0.011162086 15 1 0.004484389 -0.009952442 -0.003105075 16 1 0.004446718 0.008349921 -0.003042411 17 1 0.010760553 0.001758691 0.003118064 18 1 -0.004494905 -0.008331330 0.003050905 ------------------------------------------------------------------- Cartesian Forces: Max 0.011309597 RMS 0.006383413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011248877 RMS 0.003585497 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00490 0.00490 0.00589 0.01861 0.01861 Eigenvalues --- 0.03653 0.03960 0.03960 0.04261 0.04764 Eigenvalues --- 0.04765 0.04835 0.05503 0.05503 0.05924 Eigenvalues --- 0.06008 0.07934 0.07934 0.07998 0.07998 Eigenvalues --- 0.07999 0.08000 0.08011 0.08011 0.11961 Eigenvalues --- 0.11996 0.11996 0.15907 0.15907 0.21884 Eigenvalues --- 0.27313 0.27727 0.27727 0.28916 0.28917 Eigenvalues --- 0.28918 0.31903 0.31905 0.31906 0.31907 Eigenvalues --- 0.31907 0.31909 0.31959 0.31959 0.31960 Eigenvalues --- 0.31961 0.31962 0.31963 RFO step: Lambda=-4.92698871D-03 EMin= 4.89673217D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01455956 RMS(Int)= 0.00013586 Iteration 2 RMS(Cart)= 0.00015071 RMS(Int)= 0.00008432 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 0.00087 0.00000 0.00298 0.00298 2.90473 R2 2.90182 0.00103 0.00000 0.00349 0.00349 2.90531 R3 2.11014 -0.01123 0.00000 -0.03465 -0.03465 2.07550 R4 2.10913 -0.00993 0.00000 -0.03061 -0.03061 2.07853 R5 2.90179 0.00106 0.00000 0.00359 0.00359 2.90538 R6 2.11015 -0.01123 0.00000 -0.03467 -0.03467 2.07548 R7 2.10919 -0.00992 0.00000 -0.03057 -0.03057 2.07862 R8 2.90175 0.00104 0.00000 0.00356 0.00356 2.90532 R9 2.10920 -0.00995 0.00000 -0.03067 -0.03067 2.07853 R10 2.11017 -0.01122 0.00000 -0.03464 -0.03464 2.07553 R11 2.90177 0.00088 0.00000 0.00296 0.00296 2.90473 R12 2.11015 -0.01123 0.00000 -0.03466 -0.03466 2.07549 R13 2.10915 -0.00994 0.00000 -0.03064 -0.03064 2.07852 R14 2.90171 0.00108 0.00000 0.00367 0.00367 2.90539 R15 2.10912 -0.00990 0.00000 -0.03050 -0.03050 2.07862 R16 2.11022 -0.01125 0.00000 -0.03472 -0.03472 2.07549 R17 2.11011 -0.01121 0.00000 -0.03460 -0.03460 2.07551 R18 2.10917 -0.00994 0.00000 -0.03064 -0.03064 2.07852 A1 1.93527 0.00047 0.00000 0.01154 0.01129 1.94656 A2 1.91881 0.00042 0.00000 0.00789 0.00777 1.92658 A3 1.91057 -0.00043 0.00000 -0.00834 -0.00826 1.90231 A4 1.91862 0.00046 0.00000 0.00828 0.00817 1.92678 A5 1.91056 -0.00045 0.00000 -0.00842 -0.00834 1.90222 A6 1.86881 -0.00051 0.00000 -0.01193 -0.01191 1.85690 A7 1.93511 0.00048 0.00000 0.01154 0.01129 1.94640 A8 1.91876 0.00044 0.00000 0.00826 0.00814 1.92690 A9 1.91050 -0.00043 0.00000 -0.00836 -0.00828 1.90223 A10 1.91860 0.00046 0.00000 0.00832 0.00820 1.92680 A11 1.91065 -0.00047 0.00000 -0.00870 -0.00861 1.90204 A12 1.86901 -0.00052 0.00000 -0.01205 -0.01203 1.85698 A13 1.93525 0.00050 0.00000 0.01177 0.01152 1.94677 A14 1.91072 -0.00048 0.00000 -0.00890 -0.00882 1.90191 A15 1.91861 0.00046 0.00000 0.00843 0.00832 1.92693 A16 1.91049 -0.00043 0.00000 -0.00841 -0.00833 1.90216 A17 1.91872 0.00041 0.00000 0.00800 0.00788 1.92660 A18 1.86884 -0.00050 0.00000 -0.01189 -0.01187 1.85697 A19 1.93523 0.00048 0.00000 0.01159 0.01135 1.94657 A20 1.91853 0.00047 0.00000 0.00835 0.00824 1.92676 A21 1.91051 -0.00045 0.00000 -0.00832 -0.00824 1.90227 A22 1.91866 0.00041 0.00000 0.00795 0.00783 1.92650 A23 1.91074 -0.00044 0.00000 -0.00850 -0.00842 1.90232 A24 1.86897 -0.00052 0.00000 -0.01206 -0.01204 1.85693 A25 1.93532 0.00045 0.00000 0.01138 0.01113 1.94646 A26 1.91057 -0.00043 0.00000 -0.00844 -0.00836 1.90221 A27 1.91855 0.00046 0.00000 0.00841 0.00829 1.92684 A28 1.91051 -0.00045 0.00000 -0.00851 -0.00843 1.90208 A29 1.91875 0.00045 0.00000 0.00818 0.00806 1.92681 A30 1.86893 -0.00052 0.00000 -0.01200 -0.01198 1.85695 A31 1.93513 0.00052 0.00000 0.01185 0.01160 1.94673 A32 1.91857 0.00042 0.00000 0.00810 0.00798 1.92656 A33 1.91066 -0.00045 0.00000 -0.00859 -0.00851 1.90215 A34 1.91869 0.00045 0.00000 0.00836 0.00824 1.92692 A35 1.91052 -0.00047 0.00000 -0.00866 -0.00858 1.90194 A36 1.86906 -0.00051 0.00000 -0.01206 -0.01203 1.85703 D1 0.98406 -0.00132 0.00000 -0.03164 -0.03175 0.95231 D2 3.10916 -0.00013 0.00000 -0.00796 -0.00799 3.10117 D3 -1.12560 -0.00076 0.00000 -0.02270 -0.02274 -1.14834 D4 3.10931 -0.00014 0.00000 -0.00826 -0.00829 3.10103 D5 -1.04877 0.00104 0.00000 0.01542 0.01547 -1.03330 D6 0.99966 0.00042 0.00000 0.00068 0.00072 1.00038 D7 -1.12563 -0.00078 0.00000 -0.02306 -0.02310 -1.14872 D8 0.99948 0.00041 0.00000 0.00062 0.00066 1.00014 D9 3.04790 -0.00022 0.00000 -0.01412 -0.01409 3.03381 D10 -0.98397 0.00130 0.00000 0.03140 0.03151 -0.95247 D11 -3.10907 0.00011 0.00000 0.00757 0.00760 -3.10147 D12 1.12564 0.00075 0.00000 0.02254 0.02258 1.14822 D13 -3.10934 0.00015 0.00000 0.00824 0.00827 -3.10107 D14 1.04875 -0.00104 0.00000 -0.01558 -0.01564 1.03311 D15 -0.99972 -0.00040 0.00000 -0.00061 -0.00065 -1.00038 D16 1.12571 0.00077 0.00000 0.02286 0.02290 1.14861 D17 -0.99938 -0.00042 0.00000 -0.00097 -0.00101 -1.00039 D18 -3.04786 0.00022 0.00000 0.01400 0.01397 -3.03388 D19 -0.98396 0.00130 0.00000 0.03149 0.03161 -0.95235 D20 1.12573 0.00077 0.00000 0.02270 0.02274 1.14847 D21 -3.10920 0.00014 0.00000 0.00795 0.00797 -3.10123 D22 -3.10916 0.00012 0.00000 0.00785 0.00788 -3.10128 D23 -0.99947 -0.00041 0.00000 -0.00094 -0.00098 -1.00045 D24 1.04878 -0.00104 0.00000 -0.01569 -0.01575 1.03304 D25 1.12561 0.00076 0.00000 0.02276 0.02280 1.14841 D26 -3.04789 0.00023 0.00000 0.01397 0.01394 -3.03395 D27 -0.99963 -0.00040 0.00000 -0.00079 -0.00083 -1.00047 D28 0.98382 -0.00130 0.00000 -0.03135 -0.03146 0.95236 D29 3.10892 -0.00014 0.00000 -0.00804 -0.00807 3.10085 D30 -1.12603 -0.00076 0.00000 -0.02271 -0.02275 -1.14877 D31 -1.12601 -0.00074 0.00000 -0.02227 -0.02231 -1.14832 D32 0.99909 0.00042 0.00000 0.00104 0.00108 1.00018 D33 3.04734 -0.00020 0.00000 -0.01363 -0.01360 3.03374 D34 3.10899 -0.00011 0.00000 -0.00755 -0.00758 3.10142 D35 -1.04909 0.00104 0.00000 0.01576 0.01582 -1.03327 D36 0.99915 0.00042 0.00000 0.00109 0.00114 1.00029 D37 -0.98376 0.00132 0.00000 0.03150 0.03160 -0.95216 D38 1.12589 0.00077 0.00000 0.02263 0.02267 1.14856 D39 -3.10905 0.00014 0.00000 0.00799 0.00802 -3.10103 D40 -3.10878 0.00014 0.00000 0.00795 0.00798 -3.10080 D41 -0.99913 -0.00042 0.00000 -0.00091 -0.00095 -1.00008 D42 1.04912 -0.00104 0.00000 -0.01555 -0.01561 1.03351 D43 1.12594 0.00078 0.00000 0.02296 0.02300 1.14894 D44 -3.04759 0.00023 0.00000 0.01410 0.01407 -3.03352 D45 -0.99934 -0.00039 0.00000 -0.00054 -0.00059 -0.99993 D46 0.98380 -0.00130 0.00000 -0.03137 -0.03148 0.95232 D47 3.10883 -0.00013 0.00000 -0.00769 -0.00772 3.10111 D48 -1.12590 -0.00076 0.00000 -0.02256 -0.02260 -1.14850 D49 -1.12589 -0.00075 0.00000 -0.02255 -0.02259 -1.14848 D50 0.99914 0.00042 0.00000 0.00113 0.00117 1.00031 D51 3.04760 -0.00022 0.00000 -0.01374 -0.01371 3.03389 D52 3.10897 -0.00012 0.00000 -0.00773 -0.00776 3.10120 D53 -1.04919 0.00105 0.00000 0.01595 0.01600 -1.03319 D54 0.99927 0.00042 0.00000 0.00108 0.00112 1.00039 Item Value Threshold Converged? Maximum Force 0.011249 0.000450 NO RMS Force 0.003585 0.000300 NO Maximum Displacement 0.055912 0.001800 NO RMS Displacement 0.014567 0.001200 NO Predicted change in Energy=-2.549270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010120 -0.005090 -0.000794 2 6 0 -0.001386 0.011439 1.536209 3 6 0 1.431893 -0.005318 2.092286 4 6 0 2.239342 -1.189574 1.536185 5 6 0 2.230525 -1.206192 -0.000818 6 6 0 0.797243 -1.189398 -0.556894 7 1 0 0.812753 -1.159945 -1.654704 8 1 0 0.294629 -2.127297 -0.278468 9 1 0 2.768446 -0.321195 -0.371402 10 1 0 2.776991 -2.081328 -0.377356 11 1 0 3.270753 -1.159930 1.912458 12 1 0 1.800492 -2.127547 1.906869 13 1 0 1.934443 0.932624 1.813872 14 1 0 1.416387 -0.034715 3.190106 15 1 0 -0.547891 0.886508 1.912828 16 1 0 -0.539215 -0.873637 1.906731 17 1 0 -1.041486 -0.034535 -0.377212 18 1 0 0.428913 0.932839 -0.371389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537116 0.000000 3 C 2.541729 1.537462 0.000000 4 C 2.970755 2.542301 1.537428 0.000000 5 C 2.542270 2.970943 2.541849 1.537119 0.000000 6 C 1.537423 2.541830 2.970351 2.541777 1.537465 7 H 2.178584 3.495266 3.969437 3.495398 2.178888 8 H 2.161883 2.820438 3.378852 2.820319 2.161763 9 H 2.820939 3.379584 2.820622 2.161694 1.099959 10 H 3.495791 3.969985 3.495460 2.178517 1.098303 11 H 3.969674 3.495791 2.178732 1.098303 2.178265 12 H 3.379692 2.821243 2.161967 1.099904 2.161734 13 H 2.820220 2.161738 1.099912 2.161897 2.820514 14 H 3.495374 2.178895 1.098323 2.178625 3.495308 15 H 2.178553 1.098297 2.178784 3.495803 3.970016 16 H 2.161704 1.099957 2.161868 2.820904 3.379467 17 H 1.098305 2.178325 3.495265 3.969765 3.495785 18 H 1.099909 2.161727 2.820604 3.379516 2.821096 6 7 8 9 10 6 C 0.000000 7 H 1.098314 0.000000 8 H 1.099908 1.760184 0.000000 9 H 2.161903 2.484975 3.064378 0.000000 10 H 2.178801 2.517696 2.484756 1.760164 0.000000 11 H 3.495257 4.332021 3.820114 2.484312 2.517147 12 H 2.820773 3.820560 2.653926 3.064369 2.484627 13 H 3.378865 4.203338 4.053393 2.653873 3.820377 14 H 3.969464 5.010259 4.203362 3.820271 4.332050 15 H 3.495469 4.332044 3.820293 4.204086 5.010772 16 H 2.820510 3.820158 2.653687 4.054096 4.203902 17 H 2.178743 2.517288 2.484875 3.820705 4.332451 18 H 2.161936 2.484748 3.064489 2.654433 3.820826 11 12 13 14 15 11 H 0.000000 12 H 1.760108 0.000000 13 H 2.484799 3.064512 0.000000 14 H 2.517373 2.484790 1.760155 0.000000 15 H 4.332429 3.820925 2.484733 2.517633 0.000000 16 H 3.820713 2.654528 3.064340 2.484999 1.760177 17 H 5.010440 4.204113 3.819999 4.332077 2.517189 18 H 4.203771 4.054337 2.653674 3.820407 2.484742 16 17 18 16 H 0.000000 17 H 2.484504 0.000000 18 H 3.064385 1.760090 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233187 -0.795714 -0.228927 2 6 0 -1.305974 0.669830 0.228904 3 6 0 -0.072706 1.465628 -0.228859 4 6 0 1.233207 0.795734 0.228870 5 6 0 1.305965 -0.669849 -0.228850 6 6 0 0.072677 -1.465637 0.228885 7 1 0 0.123627 -2.498009 -0.142472 8 1 0 0.075965 -1.530061 1.326899 9 1 0 1.363517 -0.699428 -1.326904 10 1 0 2.225539 -1.141731 0.142608 11 1 0 2.101572 1.356098 -0.142888 12 1 0 1.287856 0.831007 1.326849 13 1 0 -0.076072 1.530062 -1.326876 14 1 0 -0.123681 2.498025 0.142452 15 1 0 -2.225553 1.141766 -0.142454 16 1 0 -1.363405 0.699349 1.326965 17 1 0 -2.101602 -1.356158 0.142600 18 1 0 -1.287659 -0.830880 -1.326923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2803728 4.2785746 2.4402126 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.8889529343 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 5.00D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-5066/597640/Gau-26795.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754514 0.000013 -0.000001 0.656284 Ang= 82.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=22482632. 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) = -235.880450054 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0104 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 0.000243598 0.000487163 -0.000260245 2 6 -0.000215078 -0.000691462 0.000249128 3 6 0.000299379 0.000565613 -0.000219186 4 6 -0.000244285 -0.000478254 0.000256790 5 6 0.000221908 0.000681893 -0.000250301 6 6 -0.000295500 -0.000554865 0.000226048 7 1 0.000163328 0.000242375 0.000436144 8 1 -0.000245348 -0.000391853 -0.000072120 9 1 0.000289919 0.000228142 -0.000202551 10 1 -0.000425665 0.000146731 0.000292470 11 1 -0.000360601 0.000270006 -0.000258947 12 1 -0.000073280 -0.000397964 0.000243408 13 1 0.000246934 0.000388651 0.000069615 14 1 -0.000162985 -0.000248761 -0.000441057 15 1 0.000422562 -0.000144035 -0.000294358 16 1 -0.000296355 -0.000226992 0.000200899 17 1 0.000360222 -0.000274306 0.000265386 18 1 0.000071246 0.000397916 -0.000241124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691462 RMS 0.000324933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454759 RMS 0.000186642 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-03 DEPred=-2.55D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3462D-01 Trust test= 9.56D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00477 0.00573 0.01827 0.01828 Eigenvalues --- 0.03556 0.03808 0.03809 0.04426 0.04773 Eigenvalues --- 0.04773 0.04811 0.05480 0.05481 0.05944 Eigenvalues --- 0.06050 0.07997 0.07999 0.08129 0.08129 Eigenvalues --- 0.08130 0.08139 0.08193 0.08195 0.12065 Eigenvalues --- 0.12095 0.12096 0.16098 0.16100 0.21874 Eigenvalues --- 0.27430 0.27732 0.27733 0.28907 0.28917 Eigenvalues --- 0.28926 0.30396 0.31904 0.31906 0.31906 Eigenvalues --- 0.31907 0.31908 0.31959 0.31960 0.31961 Eigenvalues --- 0.31962 0.31963 0.32750 RFO step: Lambda=-3.74349894D-05 EMin= 4.77255508D-03 Quartic linear search produced a step of -0.02132. Iteration 1 RMS(Cart)= 0.00239696 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90473 -0.00010 -0.00006 -0.00025 -0.00032 2.90441 R2 2.90531 -0.00028 -0.00007 -0.00082 -0.00089 2.90441 R3 2.07550 -0.00042 0.00074 -0.00236 -0.00162 2.07388 R4 2.07853 0.00045 0.00065 0.00045 0.00110 2.07963 R5 2.90538 -0.00020 -0.00008 -0.00055 -0.00063 2.90475 R6 2.07548 -0.00043 0.00074 -0.00236 -0.00162 2.07386 R7 2.07862 0.00039 0.00065 0.00027 0.00092 2.07954 R8 2.90532 -0.00028 -0.00008 -0.00084 -0.00091 2.90440 R9 2.07853 0.00042 0.00065 0.00036 0.00102 2.07955 R10 2.07553 -0.00043 0.00074 -0.00238 -0.00164 2.07389 R11 2.90473 -0.00010 -0.00006 -0.00025 -0.00031 2.90442 R12 2.07549 -0.00042 0.00074 -0.00235 -0.00161 2.07388 R13 2.07852 0.00045 0.00065 0.00046 0.00111 2.07963 R14 2.90539 -0.00020 -0.00008 -0.00057 -0.00064 2.90474 R15 2.07862 0.00039 0.00065 0.00027 0.00092 2.07954 R16 2.07549 -0.00043 0.00074 -0.00237 -0.00163 2.07386 R17 2.07551 -0.00043 0.00074 -0.00236 -0.00163 2.07389 R18 2.07852 0.00043 0.00065 0.00037 0.00102 2.07954 A1 1.94656 -0.00010 -0.00024 -0.00087 -0.00111 1.94545 A2 1.92658 -0.00004 -0.00017 -0.00191 -0.00208 1.92450 A3 1.90231 0.00011 0.00018 0.00239 0.00256 1.90487 A4 1.92678 -0.00009 -0.00017 -0.00213 -0.00231 1.92447 A5 1.90222 0.00011 0.00018 0.00202 0.00220 1.90442 A6 1.85690 0.00003 0.00025 0.00070 0.00096 1.85785 A7 1.94640 -0.00003 -0.00024 -0.00022 -0.00046 1.94595 A8 1.92690 -0.00010 -0.00017 -0.00238 -0.00256 1.92434 A9 1.90223 0.00011 0.00018 0.00233 0.00251 1.90473 A10 1.92680 -0.00012 -0.00017 -0.00249 -0.00266 1.92414 A11 1.90204 0.00012 0.00018 0.00235 0.00253 1.90457 A12 1.85698 0.00004 0.00026 0.00058 0.00084 1.85782 A13 1.94677 -0.00013 -0.00025 -0.00112 -0.00137 1.94540 A14 1.90191 0.00015 0.00019 0.00297 0.00315 1.90506 A15 1.92693 -0.00007 -0.00018 -0.00238 -0.00257 1.92436 A16 1.90216 0.00011 0.00018 0.00237 0.00255 1.90471 A17 1.92660 -0.00006 -0.00017 -0.00214 -0.00232 1.92428 A18 1.85697 0.00001 0.00025 0.00054 0.00080 1.85777 A19 1.94657 -0.00010 -0.00024 -0.00089 -0.00113 1.94545 A20 1.92676 -0.00010 -0.00018 -0.00211 -0.00229 1.92447 A21 1.90227 0.00011 0.00018 0.00199 0.00216 1.90442 A22 1.92650 -0.00004 -0.00017 -0.00184 -0.00201 1.92449 A23 1.90232 0.00011 0.00018 0.00238 0.00256 1.90487 A24 1.85693 0.00003 0.00026 0.00067 0.00093 1.85786 A25 1.94646 -0.00004 -0.00024 -0.00026 -0.00050 1.94596 A26 1.90221 0.00011 0.00018 0.00235 0.00253 1.90473 A27 1.92684 -0.00010 -0.00018 -0.00233 -0.00251 1.92433 A28 1.90208 0.00012 0.00018 0.00231 0.00248 1.90456 A29 1.92681 -0.00012 -0.00017 -0.00250 -0.00267 1.92414 A30 1.85695 0.00004 0.00026 0.00061 0.00087 1.85782 A31 1.94673 -0.00013 -0.00025 -0.00109 -0.00134 1.94539 A32 1.92656 -0.00005 -0.00017 -0.00210 -0.00227 1.92428 A33 1.90215 0.00011 0.00018 0.00238 0.00255 1.90471 A34 1.92692 -0.00007 -0.00018 -0.00238 -0.00256 1.92436 A35 1.90194 0.00015 0.00018 0.00294 0.00312 1.90506 A36 1.85703 0.00001 0.00026 0.00049 0.00075 1.85778 D1 0.95231 0.00028 0.00068 0.00225 0.00293 0.95524 D2 3.10117 0.00003 0.00017 -0.00279 -0.00262 3.09855 D3 -1.14834 0.00008 0.00048 -0.00207 -0.00159 -1.14993 D4 3.10103 0.00006 0.00018 -0.00246 -0.00228 3.09875 D5 -1.03330 -0.00019 -0.00033 -0.00750 -0.00783 -1.04112 D6 1.00038 -0.00014 -0.00002 -0.00678 -0.00680 0.99358 D7 -1.14872 0.00013 0.00049 -0.00129 -0.00080 -1.14952 D8 1.00014 -0.00012 -0.00001 -0.00633 -0.00635 0.99379 D9 3.03381 -0.00007 0.00030 -0.00562 -0.00532 3.02849 D10 -0.95247 -0.00023 -0.00067 -0.00179 -0.00246 -0.95493 D11 -3.10147 0.00000 -0.00016 0.00353 0.00337 -3.09810 D12 1.14822 -0.00005 -0.00048 0.00275 0.00226 1.15049 D13 -3.10107 -0.00003 -0.00018 0.00279 0.00261 -3.09846 D14 1.03311 0.00019 0.00033 0.00811 0.00844 1.04156 D15 -1.00038 0.00015 0.00001 0.00732 0.00734 -0.99304 D16 1.14861 -0.00008 -0.00049 0.00197 0.00149 1.15010 D17 -1.00039 0.00014 0.00002 0.00729 0.00732 -0.99307 D18 -3.03388 0.00010 -0.00030 0.00651 0.00621 -3.02767 D19 -0.95235 -0.00027 -0.00067 -0.00218 -0.00285 -0.95521 D20 1.14847 -0.00011 -0.00048 0.00203 0.00154 1.15001 D21 -3.10123 -0.00005 -0.00017 0.00306 0.00289 -3.09834 D22 -3.10128 -0.00003 -0.00017 0.00280 0.00263 -3.09864 D23 -1.00045 0.00013 0.00002 0.00701 0.00703 -0.99342 D24 1.03304 0.00019 0.00034 0.00805 0.00838 1.04142 D25 1.14841 -0.00008 -0.00049 0.00214 0.00165 1.15006 D26 -3.03395 0.00008 -0.00030 0.00634 0.00605 -3.02791 D27 -1.00047 0.00014 0.00002 0.00738 0.00740 -0.99307 D28 0.95236 0.00023 0.00067 0.00189 0.00256 0.95492 D29 3.10085 0.00004 0.00017 -0.00260 -0.00242 3.09843 D30 -1.14877 0.00008 0.00049 -0.00182 -0.00134 -1.15011 D31 -1.14832 0.00005 0.00048 -0.00266 -0.00219 -1.15050 D32 1.00018 -0.00014 -0.00002 -0.00715 -0.00717 0.99301 D33 3.03374 -0.00010 0.00029 -0.00638 -0.00609 3.02765 D34 3.10142 0.00000 0.00016 -0.00348 -0.00332 3.09810 D35 -1.03327 -0.00019 -0.00034 -0.00797 -0.00831 -1.04158 D36 1.00029 -0.00015 -0.00002 -0.00720 -0.00722 0.99306 D37 -0.95216 -0.00028 -0.00067 -0.00239 -0.00307 -0.95522 D38 1.14856 -0.00009 -0.00048 0.00187 0.00139 1.14995 D39 -3.10103 -0.00003 -0.00017 0.00266 0.00249 -3.09854 D40 -3.10080 -0.00006 -0.00017 0.00225 0.00208 -3.09872 D41 -1.00008 0.00014 0.00002 0.00651 0.00653 -0.99355 D42 1.03351 0.00019 0.00033 0.00730 0.00763 1.04114 D43 1.14894 -0.00014 -0.00049 0.00109 0.00060 1.14955 D44 -3.03352 0.00006 -0.00030 0.00535 0.00506 -3.02847 D45 -0.99993 0.00012 0.00001 0.00614 0.00616 -0.99377 D46 0.95232 0.00027 0.00067 0.00221 0.00288 0.95520 D47 3.10111 0.00005 0.00016 -0.00295 -0.00278 3.09833 D48 -1.14850 0.00011 0.00048 -0.00200 -0.00151 -1.15001 D49 -1.14848 0.00007 0.00048 -0.00207 -0.00159 -1.15008 D50 1.00031 -0.00014 -0.00002 -0.00724 -0.00726 0.99305 D51 3.03389 -0.00008 0.00029 -0.00628 -0.00599 3.02790 D52 3.10120 0.00003 0.00017 -0.00275 -0.00258 3.09863 D53 -1.03319 -0.00019 -0.00034 -0.00791 -0.00824 -1.04143 D54 1.00039 -0.00013 -0.00002 -0.00695 -0.00697 0.99341 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.007296 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-1.996371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009242 -0.004952 -0.000856 2 6 0 -0.000772 0.010179 1.535995 3 6 0 1.432390 -0.004760 2.091503 4 6 0 2.238433 -1.189743 1.536249 5 6 0 2.229952 -1.204883 -0.000605 6 6 0 0.796797 -1.189942 -0.556117 7 1 0 0.814729 -1.156551 -1.652916 8 1 0 0.293254 -2.129029 -0.281264 9 1 0 2.770171 -0.321445 -0.373000 10 1 0 2.773212 -2.081875 -0.374938 11 1 0 3.269610 -1.156620 1.910373 12 1 0 1.801818 -2.128714 1.908780 13 1 0 1.935930 0.934332 1.816653 14 1 0 1.414464 -0.038147 3.188303 15 1 0 -0.544030 0.887163 1.910342 16 1 0 -0.540986 -0.873268 1.908378 17 1 0 -1.040412 -0.038052 -0.375001 18 1 0 0.427392 0.934018 -0.373374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536948 0.000000 3 C 2.540919 1.537129 0.000000 4 C 2.969589 2.540442 1.536944 0.000000 5 C 2.540438 2.968778 2.540338 1.536952 0.000000 6 C 1.536950 2.540342 2.969600 2.540927 1.537124 7 H 2.175870 3.492198 3.965955 3.492679 2.176080 8 H 2.163755 2.822249 3.382333 2.823001 2.164166 9 H 2.822020 3.381177 2.822007 2.163774 1.100445 10 H 3.492219 3.965267 3.492212 2.175897 1.097439 11 H 3.966107 3.492417 2.175998 1.097448 2.176018 12 H 3.381865 2.821907 2.163573 1.100490 2.163912 13 H 2.822992 2.164172 1.100449 2.163753 2.822254 14 H 3.492674 2.176086 1.097454 2.175862 3.492195 15 H 2.175901 1.097437 2.175909 3.492217 3.965269 16 H 2.163770 1.100445 2.163806 2.822022 3.381166 17 H 1.097448 2.176024 3.492778 3.966118 3.492413 18 H 1.100493 2.163907 2.822577 3.381847 2.821893 6 7 8 9 10 6 C 0.000000 7 H 1.097454 0.000000 8 H 1.100447 1.760420 0.000000 9 H 2.163799 2.481802 3.067718 0.000000 10 H 2.175910 2.514976 2.482174 1.760434 0.000000 11 H 3.492776 4.327062 3.821982 2.482085 2.514987 12 H 2.822601 3.821665 2.659334 3.067646 2.482170 13 H 3.382336 4.203187 4.060027 2.658479 3.821206 14 H 3.965958 5.004788 4.203189 3.821135 4.326628 15 H 3.492221 4.326638 3.821204 4.202180 5.004177 16 H 2.822000 3.821129 2.658463 4.058689 4.202163 17 H 2.176004 2.515085 2.481862 3.821107 4.326770 18 H 2.163577 2.481478 3.067366 2.657970 3.820796 11 12 13 14 15 11 H 0.000000 12 H 1.760506 0.000000 13 H 2.481847 3.067364 0.000000 14 H 2.515085 2.481469 1.760416 0.000000 15 H 4.326765 3.820801 2.482177 2.514972 0.000000 16 H 3.821117 2.657984 3.067726 2.481818 1.760435 17 H 5.005039 4.202951 3.821974 4.327072 2.514998 18 H 4.202912 4.059261 2.659305 3.821643 2.482180 16 17 18 16 H 0.000000 17 H 2.482103 0.000000 18 H 3.067643 1.760503 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289909 0.698586 -0.229615 2 6 0 -0.039938 1.465981 0.229608 3 6 0 1.250072 0.767602 -0.229637 4 6 0 1.289914 -0.698583 0.229611 5 6 0 0.039934 -1.465979 -0.229601 6 6 0 -1.250075 -0.767605 0.229638 7 1 0 -2.128741 -1.307346 -0.145901 8 1 0 -1.308552 -0.803237 1.327952 9 1 0 0.041688 -1.533975 -1.327941 10 1 0 0.067860 -2.496928 0.145545 11 1 0 2.196726 -1.189879 -0.145506 12 1 0 1.349792 -0.730685 1.328002 13 1 0 1.308549 0.803240 -1.327953 14 1 0 2.128742 1.307342 0.145896 15 1 0 -0.067852 2.496933 -0.145528 16 1 0 -0.041698 1.533964 1.327950 17 1 0 -2.196735 1.189879 0.145472 18 1 0 -1.349765 0.730680 -1.328011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2826732 4.2806543 2.4427401 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9523258080 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 5.00D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-5066/597640/Gau-26795.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.860381 -0.000016 0.000026 0.509651 Ang= -61.28 deg. Keep R1 ints in memory in canonical form, NReq=22482632. 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) = -235.880456290 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0103 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 0.000031740 -0.000041046 0.000001964 2 6 0.000049126 0.000132563 0.000076837 3 6 -0.000132887 -0.000076416 0.000078519 4 6 -0.000030293 0.000042246 -0.000006598 5 6 -0.000045832 -0.000134773 -0.000075078 6 6 0.000130816 0.000079168 -0.000076084 7 1 0.000021971 0.000010667 -0.000180836 8 1 0.000073926 0.000000929 0.000078983 9 1 -0.000031027 -0.000007061 0.000014780 10 1 0.000109480 -0.000156101 -0.000062238 11 1 0.000172632 0.000022605 0.000051236 12 1 -0.000017940 0.000038157 -0.000083148 13 1 -0.000074819 -0.000001886 -0.000079436 14 1 -0.000022674 -0.000010768 0.000180713 15 1 -0.000110242 0.000156783 0.000061652 16 1 0.000031369 0.000007581 -0.000014320 17 1 -0.000172891 -0.000023303 -0.000050332 18 1 0.000017545 -0.000039346 0.000083385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180836 RMS 0.000083101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206096 RMS 0.000066297 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.24D-06 DEPred=-2.00D-05 R= 3.12D-01 Trust test= 3.12D-01 RLast= 3.92D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00478 0.00478 0.00533 0.01830 0.01841 Eigenvalues --- 0.03567 0.03833 0.03834 0.04579 0.04763 Eigenvalues --- 0.04791 0.04809 0.05472 0.05473 0.06040 Eigenvalues --- 0.06438 0.08006 0.08117 0.08118 0.08119 Eigenvalues --- 0.08125 0.08150 0.08163 0.08232 0.12055 Eigenvalues --- 0.12085 0.12087 0.16070 0.16200 0.21874 Eigenvalues --- 0.27420 0.27732 0.27732 0.28791 0.28917 Eigenvalues --- 0.29236 0.31704 0.31904 0.31906 0.31907 Eigenvalues --- 0.31907 0.31908 0.31958 0.31960 0.31960 Eigenvalues --- 0.31962 0.31963 0.34423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.01905344D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84775 0.15225 Iteration 1 RMS(Cart)= 0.00077313 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90441 0.00013 0.00005 0.00032 0.00037 2.90478 R2 2.90441 0.00020 0.00014 0.00042 0.00055 2.90497 R3 2.07388 0.00018 0.00025 0.00023 0.00047 2.07435 R4 2.07963 -0.00005 -0.00017 0.00012 -0.00005 2.07958 R5 2.90475 -0.00003 0.00010 -0.00022 -0.00012 2.90463 R6 2.07386 0.00020 0.00025 0.00029 0.00053 2.07439 R7 2.07954 -0.00003 -0.00014 0.00015 0.00001 2.07955 R8 2.90440 0.00021 0.00014 0.00042 0.00056 2.90496 R9 2.07955 -0.00001 -0.00015 0.00022 0.00006 2.07961 R10 2.07389 0.00018 0.00025 0.00022 0.00047 2.07436 R11 2.90442 0.00013 0.00005 0.00032 0.00036 2.90478 R12 2.07388 0.00018 0.00025 0.00023 0.00047 2.07435 R13 2.07963 -0.00005 -0.00017 0.00013 -0.00004 2.07958 R14 2.90474 -0.00003 0.00010 -0.00021 -0.00011 2.90463 R15 2.07954 -0.00003 -0.00014 0.00015 0.00001 2.07955 R16 2.07386 0.00020 0.00025 0.00028 0.00053 2.07439 R17 2.07389 0.00018 0.00025 0.00022 0.00047 2.07436 R18 2.07954 -0.00001 -0.00016 0.00022 0.00006 2.07961 A1 1.94545 0.00008 0.00017 0.00077 0.00094 1.94639 A2 1.92450 -0.00004 0.00032 -0.00052 -0.00020 1.92430 A3 1.90487 -0.00005 -0.00039 -0.00034 -0.00073 1.90414 A4 1.92447 0.00000 0.00035 -0.00041 -0.00006 1.92441 A5 1.90442 -0.00003 -0.00033 0.00012 -0.00022 1.90420 A6 1.85785 0.00004 -0.00015 0.00037 0.00022 1.85807 A7 1.94595 -0.00005 0.00007 -0.00016 -0.00009 1.94586 A8 1.92434 0.00004 0.00039 -0.00034 0.00005 1.92439 A9 1.90473 -0.00001 -0.00038 0.00037 -0.00001 1.90472 A10 1.92414 0.00004 0.00041 -0.00032 0.00009 1.92423 A11 1.90457 -0.00002 -0.00038 0.00022 -0.00017 1.90440 A12 1.85782 0.00000 -0.00013 0.00027 0.00014 1.85796 A13 1.94540 0.00003 0.00021 0.00036 0.00057 1.94597 A14 1.90506 -0.00006 -0.00048 -0.00046 -0.00094 1.90412 A15 1.92436 -0.00002 0.00039 -0.00032 0.00008 1.92444 A16 1.90471 -0.00003 -0.00039 0.00011 -0.00028 1.90443 A17 1.92428 0.00003 0.00035 -0.00016 0.00020 1.92447 A18 1.85777 0.00003 -0.00012 0.00046 0.00034 1.85811 A19 1.94545 0.00008 0.00017 0.00077 0.00095 1.94639 A20 1.92447 0.00000 0.00035 -0.00041 -0.00006 1.92441 A21 1.90442 -0.00003 -0.00033 0.00011 -0.00022 1.90421 A22 1.92449 -0.00004 0.00031 -0.00050 -0.00019 1.92430 A23 1.90487 -0.00005 -0.00039 -0.00035 -0.00074 1.90413 A24 1.85786 0.00004 -0.00014 0.00036 0.00021 1.85808 A25 1.94596 -0.00005 0.00008 -0.00018 -0.00010 1.94586 A26 1.90473 -0.00001 -0.00038 0.00037 -0.00001 1.90472 A27 1.92433 0.00005 0.00038 -0.00033 0.00006 1.92439 A28 1.90456 -0.00002 -0.00038 0.00021 -0.00017 1.90440 A29 1.92414 0.00004 0.00041 -0.00032 0.00009 1.92423 A30 1.85782 0.00000 -0.00013 0.00028 0.00014 1.85796 A31 1.94539 0.00003 0.00020 0.00037 0.00057 1.94597 A32 1.92428 0.00003 0.00035 -0.00016 0.00019 1.92447 A33 1.90471 -0.00003 -0.00039 0.00011 -0.00028 1.90443 A34 1.92436 -0.00002 0.00039 -0.00031 0.00008 1.92444 A35 1.90506 -0.00006 -0.00047 -0.00046 -0.00093 1.90412 A36 1.85778 0.00003 -0.00011 0.00045 0.00033 1.85811 D1 0.95524 -0.00007 -0.00045 -0.00096 -0.00140 0.95384 D2 3.09855 -0.00002 0.00040 -0.00172 -0.00132 3.09724 D3 -1.14993 0.00000 0.00024 -0.00137 -0.00113 -1.15106 D4 3.09875 -0.00004 0.00035 -0.00132 -0.00097 3.09778 D5 -1.04112 0.00001 0.00119 -0.00207 -0.00088 -1.04201 D6 0.99358 0.00002 0.00103 -0.00173 -0.00069 0.99289 D7 -1.14952 -0.00005 0.00012 -0.00137 -0.00125 -1.15077 D8 0.99379 0.00000 0.00097 -0.00213 -0.00116 0.99263 D9 3.02849 0.00001 0.00081 -0.00178 -0.00097 3.02752 D10 -0.95493 0.00003 0.00037 0.00065 0.00103 -0.95390 D11 -3.09810 0.00000 -0.00051 0.00091 0.00039 -3.09771 D12 1.15049 -0.00004 -0.00034 0.00039 0.00004 1.15053 D13 -3.09846 0.00002 -0.00040 0.00107 0.00068 -3.09778 D14 1.04156 0.00000 -0.00129 0.00133 0.00004 1.04160 D15 -0.99304 -0.00004 -0.00112 0.00081 -0.00031 -0.99335 D16 1.15010 0.00000 -0.00023 0.00080 0.00057 1.15067 D17 -0.99307 -0.00003 -0.00111 0.00105 -0.00006 -0.99314 D18 -3.02767 -0.00007 -0.00095 0.00053 -0.00042 -3.02809 D19 -0.95521 0.00010 0.00043 0.00117 0.00161 -0.95360 D20 1.15001 0.00005 -0.00023 0.00124 0.00100 1.15101 D21 -3.09834 0.00005 -0.00044 0.00135 0.00091 -3.09743 D22 -3.09864 0.00005 -0.00040 0.00195 0.00155 -3.09709 D23 -0.99342 0.00000 -0.00107 0.00201 0.00094 -0.99248 D24 1.04142 -0.00001 -0.00128 0.00212 0.00085 1.04226 D25 1.15006 0.00004 -0.00025 0.00168 0.00142 1.15148 D26 -3.02791 -0.00001 -0.00092 0.00174 0.00082 -3.02709 D27 -0.99307 -0.00002 -0.00113 0.00185 0.00072 -0.99235 D28 0.95492 -0.00003 -0.00039 -0.00063 -0.00102 0.95390 D29 3.09843 -0.00002 0.00037 -0.00102 -0.00066 3.09777 D30 -1.15011 0.00000 0.00020 -0.00076 -0.00056 -1.15067 D31 -1.15050 0.00004 0.00033 -0.00036 -0.00003 -1.15053 D32 0.99301 0.00004 0.00109 -0.00075 0.00034 0.99334 D33 3.02765 0.00007 0.00093 -0.00049 0.00044 3.02808 D34 3.09810 0.00000 0.00051 -0.00090 -0.00039 3.09770 D35 -1.04158 0.00000 0.00126 -0.00129 -0.00002 -1.04160 D36 0.99306 0.00003 0.00110 -0.00103 0.00007 0.99314 D37 -0.95522 0.00007 0.00047 0.00092 0.00139 -0.95383 D38 1.14995 0.00000 -0.00021 0.00132 0.00111 1.15106 D39 -3.09854 0.00002 -0.00038 0.00169 0.00131 -3.09724 D40 -3.09872 0.00004 -0.00032 0.00126 0.00095 -3.09778 D41 -0.99355 -0.00002 -0.00099 0.00166 0.00066 -0.99289 D42 1.04114 -0.00001 -0.00116 0.00202 0.00086 1.04200 D43 1.14955 0.00005 -0.00009 0.00132 0.00123 1.15078 D44 -3.02847 -0.00001 -0.00077 0.00172 0.00095 -3.02752 D45 -0.99377 0.00000 -0.00094 0.00208 0.00115 -0.99263 D46 0.95520 -0.00010 -0.00044 -0.00116 -0.00160 0.95360 D47 3.09833 -0.00005 0.00042 -0.00132 -0.00090 3.09742 D48 -1.15001 -0.00005 0.00023 -0.00123 -0.00100 -1.15101 D49 -1.15008 -0.00004 0.00024 -0.00165 -0.00141 -1.15148 D50 0.99305 0.00002 0.00111 -0.00181 -0.00071 0.99234 D51 3.02790 0.00001 0.00091 -0.00172 -0.00081 3.02709 D52 3.09863 -0.00005 0.00039 -0.00193 -0.00153 3.09709 D53 -1.04143 0.00001 0.00126 -0.00209 -0.00083 -1.04227 D54 0.99341 0.00000 0.00106 -0.00199 -0.00093 0.99248 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-1.323099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009447 -0.005189 -0.000592 2 6 0 -0.001153 0.010766 1.536446 3 6 0 1.431921 -0.004951 2.091983 4 6 0 2.238638 -1.189509 1.535983 5 6 0 2.230341 -1.205466 -0.001057 6 6 0 0.797270 -1.189749 -0.556593 7 1 0 0.815172 -1.156020 -1.653632 8 1 0 0.294190 -2.129095 -0.281644 9 1 0 2.771022 -0.322467 -0.373840 10 1 0 2.773194 -2.083224 -0.375009 11 1 0 3.270071 -1.155975 1.910098 12 1 0 1.802326 -2.128725 1.908185 13 1 0 1.934999 0.934396 1.817034 14 1 0 1.414018 -0.038680 3.189022 15 1 0 -0.544003 0.888524 1.910401 16 1 0 -0.541835 -0.872232 1.909229 17 1 0 -1.040879 -0.038721 -0.374711 18 1 0 0.426867 0.934027 -0.372794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537143 0.000000 3 C 2.540947 1.537065 0.000000 4 C 2.969438 2.541126 1.537240 0.000000 5 C 2.541125 2.970303 2.541560 1.537145 0.000000 6 C 1.537242 2.541560 2.970098 2.540948 1.537063 7 H 2.176454 3.493476 3.966733 3.492996 2.176271 8 H 2.163831 2.823417 3.382384 2.822670 2.163447 9 H 2.823294 3.383074 2.823878 2.163936 1.100449 10 H 3.493066 3.966794 3.493462 2.176319 1.097720 11 H 3.966142 3.493109 2.176405 1.097699 2.176235 12 H 3.381620 2.822791 2.163653 1.100467 2.163518 13 H 2.822668 2.163448 1.100481 2.163830 2.823418 14 H 3.492994 2.176272 1.097703 2.176452 3.493476 15 H 2.176319 1.097719 2.176130 3.493064 3.966793 16 H 2.163935 1.100450 2.163628 2.823297 3.383075 17 H 1.097698 2.176235 3.492916 3.966144 3.493107 18 H 1.100468 2.163517 2.822576 3.381619 2.822789 6 7 8 9 10 6 C 0.000000 7 H 1.097703 0.000000 8 H 1.100481 1.760867 0.000000 9 H 2.163625 2.481537 3.067100 0.000000 10 H 2.176131 2.515638 2.481186 1.760758 0.000000 11 H 3.492915 4.327436 3.821853 2.481966 2.515629 12 H 2.822578 3.821933 2.658914 3.067340 2.481457 13 H 3.382385 4.203495 4.059764 2.660558 3.822781 14 H 3.966733 5.005833 4.203495 3.823085 4.327798 15 H 3.493464 4.327799 3.822781 4.204003 5.005814 16 H 2.823880 3.823085 2.660557 4.060746 4.204005 17 H 2.176405 2.515735 2.482083 3.822447 4.327488 18 H 2.163655 2.481858 3.067349 2.659669 3.822180 11 12 13 14 15 11 H 0.000000 12 H 1.760830 0.000000 13 H 2.482082 3.067348 0.000000 14 H 2.515737 2.481857 1.760866 0.000000 15 H 4.327487 3.822179 2.481183 2.515636 0.000000 16 H 3.822452 2.659674 3.067101 2.481540 1.760758 17 H 5.005288 4.202803 3.821852 4.327437 2.515632 18 H 4.202798 4.058965 2.658911 3.821931 2.481458 16 17 18 16 H 0.000000 17 H 2.481969 0.000000 18 H 3.067341 1.760829 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236311 1.447756 -0.229234 2 6 0 1.372362 0.519346 0.229295 3 6 0 1.136036 -0.928565 -0.229258 4 6 0 -0.236309 -1.447757 0.229233 5 6 0 -1.372363 -0.519345 -0.229294 6 6 0 -1.136037 0.928565 0.229259 7 1 0 -1.934458 1.581453 -0.146525 8 1 0 -1.189050 0.971602 1.327619 9 1 0 -1.436842 -0.543517 -1.327587 10 1 0 -2.336836 -0.884400 0.146888 11 1 0 -0.402465 -2.465731 -0.146353 12 1 0 -0.247348 -1.514967 1.327590 13 1 0 1.189050 -0.971601 -1.327618 14 1 0 1.934457 -1.581453 0.146525 15 1 0 2.336837 0.884398 -0.146888 16 1 0 1.436842 0.543519 1.327588 17 1 0 0.402463 2.465732 0.146348 18 1 0 0.247349 1.514964 -1.327592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2814228 4.2793095 2.4415173 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9146434561 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 5.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-5066/597640/Gau-26795.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.814998 0.000010 -0.000026 0.579464 Ang= 70.83 deg. Keep R1 ints in memory in canonical form, NReq=22482632. 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) = -235.880402825 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0103 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 0.000015247 -0.000009992 -0.000045540 2 6 -0.000055395 0.000013953 -0.000019137 3 6 0.000134323 -0.000058735 -0.000128420 4 6 -0.000014812 0.000009648 0.000043959 5 6 0.000056314 -0.000014212 0.000020145 6 6 -0.000135314 0.000059592 0.000128905 7 1 -0.000018390 0.000001646 -0.000014373 8 1 -0.000012358 0.000014013 -0.000033587 9 1 0.000019084 -0.000010846 0.000044691 10 1 0.000051208 -0.000008656 0.000009238 11 1 0.000011622 0.000001008 0.000017826 12 1 -0.000020969 0.000027441 -0.000009928 13 1 0.000012312 -0.000014162 0.000033536 14 1 0.000018311 -0.000001668 0.000014291 15 1 -0.000051458 0.000008827 -0.000009337 16 1 -0.000018886 0.000010955 -0.000044750 17 1 -0.000011772 -0.000001052 -0.000017627 18 1 0.000020934 -0.000027761 0.000010109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135314 RMS 0.000044436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138282 RMS 0.000028480 Search for a local minimum. Step number 4 out of a maximum of 108 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= 5.35D-05 DEPred=-1.32D-06 R=-4.04D+01 Trust test=-4.04D+01 RLast= 7.60D-03 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00478 0.00478 0.00562 0.01830 0.01915 Eigenvalues --- 0.03565 0.03829 0.03831 0.04561 0.04762 Eigenvalues --- 0.04809 0.04848 0.05472 0.05473 0.06044 Eigenvalues --- 0.06237 0.07629 0.08078 0.08121 0.08123 Eigenvalues --- 0.08129 0.08134 0.08167 0.09008 0.12064 Eigenvalues --- 0.12088 0.12090 0.15731 0.16479 0.21875 Eigenvalues --- 0.27425 0.27732 0.27733 0.28086 0.28909 Eigenvalues --- 0.29602 0.31884 0.31904 0.31905 0.31907 Eigenvalues --- 0.31908 0.31946 0.31954 0.31959 0.31961 Eigenvalues --- 0.31962 0.32809 0.37747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.79847301D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71754 0.21838 0.06408 Iteration 1 RMS(Cart)= 0.00022747 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90478 -0.00005 -0.00008 -0.00001 -0.00009 2.90469 R2 2.90497 -0.00009 -0.00010 -0.00007 -0.00017 2.90480 R3 2.07435 0.00002 -0.00003 0.00013 0.00010 2.07445 R4 2.07958 -0.00003 -0.00006 -0.00001 -0.00006 2.07952 R5 2.90463 0.00014 0.00007 0.00026 0.00034 2.90497 R6 2.07439 0.00003 -0.00005 0.00016 0.00012 2.07451 R7 2.07955 -0.00001 -0.00006 0.00004 -0.00002 2.07953 R8 2.90496 -0.00009 -0.00010 -0.00007 -0.00017 2.90480 R9 2.07961 -0.00001 -0.00008 0.00006 -0.00003 2.07958 R10 2.07436 0.00001 -0.00003 0.00011 0.00008 2.07444 R11 2.90478 -0.00005 -0.00008 -0.00001 -0.00010 2.90469 R12 2.07435 0.00002 -0.00003 0.00013 0.00010 2.07445 R13 2.07958 -0.00003 -0.00006 -0.00001 -0.00006 2.07952 R14 2.90463 0.00014 0.00007 0.00026 0.00034 2.90497 R15 2.07955 -0.00001 -0.00006 0.00004 -0.00002 2.07953 R16 2.07439 0.00003 -0.00005 0.00016 0.00012 2.07451 R17 2.07436 0.00001 -0.00003 0.00011 0.00008 2.07444 R18 2.07961 -0.00001 -0.00008 0.00006 -0.00003 2.07958 A1 1.94639 -0.00002 -0.00020 0.00004 -0.00016 1.94624 A2 1.92430 0.00001 0.00019 -0.00009 0.00010 1.92440 A3 1.90414 0.00001 0.00004 -0.00011 -0.00006 1.90407 A4 1.92441 0.00001 0.00016 -0.00013 0.00004 1.92445 A5 1.90420 0.00000 -0.00008 0.00001 -0.00007 1.90413 A6 1.85807 0.00000 -0.00012 0.00029 0.00017 1.85824 A7 1.94586 -0.00001 0.00006 -0.00018 -0.00012 1.94573 A8 1.92439 -0.00001 0.00015 -0.00011 0.00004 1.92443 A9 1.90472 -0.00002 -0.00016 -0.00017 -0.00032 1.90440 A10 1.92423 0.00004 0.00015 0.00024 0.00038 1.92461 A11 1.90440 0.00002 -0.00011 0.00020 0.00009 1.90448 A12 1.85796 -0.00001 -0.00009 0.00003 -0.00007 1.85790 A13 1.94597 0.00003 -0.00007 0.00026 0.00019 1.94616 A14 1.90412 0.00001 0.00006 0.00004 0.00010 1.90422 A15 1.92444 0.00000 0.00014 -0.00012 0.00002 1.92446 A16 1.90443 0.00000 -0.00008 0.00011 0.00002 1.90446 A17 1.92447 -0.00004 0.00009 -0.00030 -0.00021 1.92426 A18 1.85811 -0.00001 -0.00015 0.00001 -0.00014 1.85797 A19 1.94639 -0.00002 -0.00019 0.00004 -0.00016 1.94624 A20 1.92441 0.00001 0.00016 -0.00013 0.00004 1.92445 A21 1.90421 0.00000 -0.00008 0.00001 -0.00007 1.90413 A22 1.92430 0.00001 0.00018 -0.00008 0.00010 1.92440 A23 1.90413 0.00001 0.00004 -0.00011 -0.00006 1.90407 A24 1.85808 0.00000 -0.00012 0.00029 0.00017 1.85824 A25 1.94586 -0.00001 0.00006 -0.00019 -0.00012 1.94573 A26 1.90472 -0.00002 -0.00016 -0.00017 -0.00032 1.90440 A27 1.92439 -0.00001 0.00014 -0.00010 0.00004 1.92443 A28 1.90440 0.00002 -0.00011 0.00020 0.00009 1.90448 A29 1.92423 0.00004 0.00015 0.00024 0.00038 1.92461 A30 1.85796 -0.00001 -0.00010 0.00003 -0.00007 1.85790 A31 1.94597 0.00003 -0.00008 0.00026 0.00019 1.94616 A32 1.92447 -0.00004 0.00009 -0.00030 -0.00021 1.92426 A33 1.90443 0.00000 -0.00009 0.00011 0.00002 1.90445 A34 1.92444 0.00000 0.00014 -0.00012 0.00003 1.92446 A35 1.90412 0.00001 0.00006 0.00003 0.00010 1.90422 A36 1.85811 -0.00001 -0.00014 0.00001 -0.00014 1.85797 D1 0.95384 -0.00002 0.00021 -0.00024 -0.00003 0.95380 D2 3.09724 0.00001 0.00054 -0.00014 0.00040 3.09764 D3 -1.15106 -0.00002 0.00042 -0.00027 0.00015 -1.15090 D4 3.09778 -0.00002 0.00042 -0.00044 -0.00002 3.09776 D5 -1.04201 0.00001 0.00075 -0.00034 0.00041 -1.04160 D6 0.99289 -0.00002 0.00063 -0.00047 0.00016 0.99305 D7 -1.15077 0.00000 0.00040 -0.00020 0.00020 -1.15057 D8 0.99263 0.00003 0.00074 -0.00010 0.00063 0.99326 D9 3.02752 0.00000 0.00061 -0.00023 0.00038 3.02790 D10 -0.95390 -0.00001 -0.00013 -0.00001 -0.00014 -0.95404 D11 -3.09771 -0.00001 -0.00033 0.00017 -0.00015 -3.09786 D12 1.15053 0.00002 -0.00016 0.00027 0.00012 1.15065 D13 -3.09778 -0.00001 -0.00036 0.00018 -0.00018 -3.09796 D14 1.04160 -0.00001 -0.00055 0.00036 -0.00020 1.04140 D15 -0.99335 0.00002 -0.00038 0.00046 0.00007 -0.99327 D16 1.15067 -0.00002 -0.00026 -0.00011 -0.00037 1.15030 D17 -0.99314 -0.00002 -0.00045 0.00007 -0.00038 -0.99352 D18 -3.02809 0.00001 -0.00028 0.00017 -0.00011 -3.02820 D19 -0.95360 -0.00002 -0.00027 0.00011 -0.00016 -0.95376 D20 1.15101 0.00001 -0.00038 0.00043 0.00005 1.15107 D21 -3.09743 0.00001 -0.00044 0.00040 -0.00004 -3.09747 D22 -3.09709 -0.00002 -0.00061 0.00021 -0.00040 -3.09749 D23 -0.99248 0.00001 -0.00072 0.00053 -0.00018 -0.99266 D24 1.04226 0.00001 -0.00078 0.00050 -0.00027 1.04199 D25 1.15148 -0.00004 -0.00051 -0.00008 -0.00058 1.15090 D26 -3.02709 -0.00001 -0.00062 0.00025 -0.00037 -3.02746 D27 -0.99235 -0.00001 -0.00068 0.00022 -0.00046 -0.99281 D28 0.95390 0.00001 0.00012 0.00002 0.00014 0.95404 D29 3.09777 0.00001 0.00034 -0.00015 0.00019 3.09796 D30 -1.15067 0.00002 0.00024 0.00013 0.00037 -1.15030 D31 -1.15053 -0.00002 0.00015 -0.00026 -0.00011 -1.15065 D32 0.99334 -0.00002 0.00036 -0.00043 -0.00007 0.99327 D33 3.02808 -0.00001 0.00027 -0.00015 0.00011 3.02820 D34 3.09770 0.00001 0.00032 -0.00017 0.00016 3.09786 D35 -1.04160 0.00001 0.00054 -0.00034 0.00020 -1.04140 D36 0.99314 0.00002 0.00044 -0.00006 0.00038 0.99352 D37 -0.95383 0.00002 -0.00020 0.00023 0.00003 -0.95380 D38 1.15106 0.00002 -0.00040 0.00025 -0.00015 1.15090 D39 -3.09724 -0.00001 -0.00053 0.00013 -0.00040 -3.09764 D40 -3.09778 0.00002 -0.00040 0.00042 0.00002 -3.09776 D41 -0.99289 0.00002 -0.00061 0.00044 -0.00016 -0.99305 D42 1.04200 -0.00001 -0.00073 0.00032 -0.00041 1.04159 D43 1.15078 0.00000 -0.00039 0.00018 -0.00020 1.15057 D44 -3.02752 0.00000 -0.00059 0.00021 -0.00038 -3.02790 D45 -0.99263 -0.00003 -0.00072 0.00009 -0.00063 -0.99326 D46 0.95360 0.00002 0.00027 -0.00011 0.00016 0.95376 D47 3.09742 -0.00001 0.00043 -0.00039 0.00004 3.09746 D48 -1.15101 -0.00001 0.00038 -0.00043 -0.00005 -1.15106 D49 -1.15148 0.00004 0.00050 0.00009 0.00059 -1.15090 D50 0.99234 0.00001 0.00067 -0.00020 0.00046 0.99281 D51 3.02709 0.00001 0.00061 -0.00024 0.00037 3.02746 D52 3.09709 0.00002 0.00060 -0.00020 0.00040 3.09749 D53 -1.04227 -0.00001 0.00076 -0.00049 0.00028 -1.04199 D54 0.99248 -0.00001 0.00071 -0.00053 0.00018 0.99267 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-2.140833D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5372 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5371 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5371 -DE/DX = -0.0001 ! ! R12 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1005 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5371 -DE/DX = 0.0001 ! ! R15 R(5,9) 1.1004 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0977 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0977 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5202 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.2542 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0989 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.2607 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.1029 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4893 -DE/DX = 0.0 ! ! A8 A(1,2,15) 110.2595 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.1324 -DE/DX = 0.0 ! ! A10 A(3,2,15) 110.2501 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.1139 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.4535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4959 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.0981 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2622 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1159 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.2642 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.4618 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5202 -DE/DX = 0.0 ! ! A20 A(3,4,11) 110.2608 -DE/DX = 0.0 ! ! A21 A(3,4,12) 109.1029 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.254 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.0989 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.4599 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4894 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1323 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.2594 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1138 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.2502 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.4535 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4958 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2642 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1158 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.2622 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.0982 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4619 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.6507 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 177.4585 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.9507 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 177.4897 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -59.7025 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 56.8883 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -65.9344 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) 56.8733 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 173.4642 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -54.6543 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -177.4854 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 65.9206 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -177.4896 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 59.6793 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) -56.9147 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 65.9285 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -56.9026 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) -173.4966 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -54.6372 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 65.9482 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -177.4695 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -177.4503 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) -56.865 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 59.7173 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 65.9751 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) -173.4396 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -56.8572 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 54.6542 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 177.4893 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -65.9286 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) -65.9207 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) 56.9144 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) 173.4965 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) 177.4854 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -59.6795 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 56.9026 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -54.6506 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 65.9507 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -177.4586 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -177.4896 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) -56.8883 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 59.7024 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 65.9346 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) -173.4641 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -56.8734 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 54.6371 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 177.4693 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) -65.9481 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -65.9751 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) 56.8572 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) 173.4397 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 177.4503 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) -59.7175 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) 56.8651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009447 -0.005189 -0.000592 2 6 0 -0.001153 0.010766 1.536446 3 6 0 1.431921 -0.004951 2.091983 4 6 0 2.238638 -1.189509 1.535983 5 6 0 2.230341 -1.205466 -0.001057 6 6 0 0.797270 -1.189749 -0.556593 7 1 0 0.815172 -1.156020 -1.653632 8 1 0 0.294190 -2.129095 -0.281644 9 1 0 2.771022 -0.322467 -0.373840 10 1 0 2.773194 -2.083224 -0.375009 11 1 0 3.270071 -1.155975 1.910098 12 1 0 1.802326 -2.128725 1.908185 13 1 0 1.934999 0.934396 1.817034 14 1 0 1.414018 -0.038680 3.189022 15 1 0 -0.544003 0.888524 1.910401 16 1 0 -0.541835 -0.872232 1.909229 17 1 0 -1.040879 -0.038721 -0.374711 18 1 0 0.426867 0.934027 -0.372794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537143 0.000000 3 C 2.540947 1.537065 0.000000 4 C 2.969438 2.541126 1.537240 0.000000 5 C 2.541125 2.970303 2.541560 1.537145 0.000000 6 C 1.537242 2.541560 2.970098 2.540948 1.537063 7 H 2.176454 3.493476 3.966733 3.492996 2.176271 8 H 2.163831 2.823417 3.382384 2.822670 2.163447 9 H 2.823294 3.383074 2.823878 2.163936 1.100449 10 H 3.493066 3.966794 3.493462 2.176319 1.097720 11 H 3.966142 3.493109 2.176405 1.097699 2.176235 12 H 3.381620 2.822791 2.163653 1.100467 2.163518 13 H 2.822668 2.163448 1.100481 2.163830 2.823418 14 H 3.492994 2.176272 1.097703 2.176452 3.493476 15 H 2.176319 1.097719 2.176130 3.493064 3.966793 16 H 2.163935 1.100450 2.163628 2.823297 3.383075 17 H 1.097698 2.176235 3.492916 3.966144 3.493107 18 H 1.100468 2.163517 2.822576 3.381619 2.822789 6 7 8 9 10 6 C 0.000000 7 H 1.097703 0.000000 8 H 1.100481 1.760867 0.000000 9 H 2.163625 2.481537 3.067100 0.000000 10 H 2.176131 2.515638 2.481186 1.760758 0.000000 11 H 3.492915 4.327436 3.821853 2.481966 2.515629 12 H 2.822578 3.821933 2.658914 3.067340 2.481457 13 H 3.382385 4.203495 4.059764 2.660558 3.822781 14 H 3.966733 5.005833 4.203495 3.823085 4.327798 15 H 3.493464 4.327799 3.822781 4.204003 5.005814 16 H 2.823880 3.823085 2.660557 4.060746 4.204005 17 H 2.176405 2.515735 2.482083 3.822447 4.327488 18 H 2.163655 2.481858 3.067349 2.659669 3.822180 11 12 13 14 15 11 H 0.000000 12 H 1.760830 0.000000 13 H 2.482082 3.067348 0.000000 14 H 2.515737 2.481857 1.760866 0.000000 15 H 4.327487 3.822179 2.481183 2.515636 0.000000 16 H 3.822452 2.659674 3.067101 2.481540 1.760758 17 H 5.005288 4.202803 3.821852 4.327437 2.515632 18 H 4.202798 4.058965 2.658911 3.821931 2.481458 16 17 18 16 H 0.000000 17 H 2.481969 0.000000 18 H 3.067341 1.760829 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236311 1.447756 -0.229234 2 6 0 1.372362 0.519346 0.229295 3 6 0 1.136036 -0.928565 -0.229258 4 6 0 -0.236309 -1.447757 0.229233 5 6 0 -1.372363 -0.519345 -0.229294 6 6 0 -1.136037 0.928565 0.229259 7 1 0 -1.934458 1.581453 -0.146525 8 1 0 -1.189050 0.971602 1.327619 9 1 0 -1.436842 -0.543517 -1.327587 10 1 0 -2.336836 -0.884400 0.146888 11 1 0 -0.402465 -2.465731 -0.146353 12 1 0 -0.247348 -1.514967 1.327590 13 1 0 1.189050 -0.971601 -1.327618 14 1 0 1.934457 -1.581453 0.146525 15 1 0 2.336837 0.884398 -0.146888 16 1 0 1.436842 0.543519 1.327588 17 1 0 0.402463 2.465732 0.146348 18 1 0 0.247349 1.514964 -1.327592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2814228 4.2793095 2.4415173 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17360 -10.17351 -10.17350 -10.17330 -10.17330 Alpha occ. eigenvalues -- -10.17318 -0.81939 -0.73143 -0.73135 -0.59915 Alpha occ. eigenvalues -- -0.59912 -0.54291 -0.47077 -0.43496 -0.42800 Alpha occ. eigenvalues -- -0.42793 -0.37061 -0.37054 -0.36322 -0.33486 Alpha occ. eigenvalues -- -0.33483 -0.30979 -0.29197 -0.29193 Alpha virt. eigenvalues -- 0.08775 0.11313 0.13619 0.13626 0.16525 Alpha virt. eigenvalues -- 0.17406 0.17408 0.17462 0.18663 0.18671 Alpha virt. eigenvalues -- 0.18859 0.18861 0.24115 0.24121 0.25491 Alpha virt. eigenvalues -- 0.27944 0.27946 0.29350 0.52125 0.52266 Alpha virt. eigenvalues -- 0.54568 0.54765 0.54774 0.58923 0.58925 Alpha virt. eigenvalues -- 0.64303 0.64311 0.67294 0.72411 0.72414 Alpha virt. eigenvalues -- 0.75044 0.75565 0.83317 0.83329 0.86474 Alpha virt. eigenvalues -- 0.86479 0.86613 0.89163 0.90583 0.90603 Alpha virt. eigenvalues -- 0.92978 0.92983 0.96640 0.97769 0.97771 Alpha virt. eigenvalues -- 1.00631 1.02074 1.16691 1.16695 1.37287 Alpha virt. eigenvalues -- 1.37317 1.40201 1.40231 1.54879 1.57843 Alpha virt. eigenvalues -- 1.69602 1.69610 1.73298 1.73658 1.88879 Alpha virt. eigenvalues -- 1.88903 1.90937 1.90991 1.98735 1.98743 Alpha virt. eigenvalues -- 2.01744 2.03028 2.08742 2.14394 2.14413 Alpha virt. eigenvalues -- 2.27568 2.27578 2.36010 2.36023 2.38839 Alpha virt. eigenvalues -- 2.39151 2.39172 2.39781 2.60878 2.60878 Alpha virt. eigenvalues -- 2.67327 2.70200 2.70218 2.77948 4.12707 Alpha virt. eigenvalues -- 4.25612 4.25620 4.54886 4.55054 4.55061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991226 0.385787 -0.042762 -0.013713 -0.042756 0.385745 2 C 0.385787 4.991424 0.385763 -0.042756 -0.013707 -0.042681 3 C -0.042762 0.385763 4.991222 0.385745 -0.042681 -0.013708 4 C -0.013713 -0.042756 0.385745 4.991225 0.385787 -0.042762 5 C -0.042756 -0.013707 -0.042681 0.385787 4.991424 0.385763 6 C 0.385745 -0.042681 -0.013708 -0.042762 0.385763 4.991221 7 H -0.033088 0.004749 0.000111 0.004757 -0.033113 0.368918 8 H -0.041290 -0.004848 -0.000763 -0.004860 -0.041312 0.371285 9 H -0.004857 -0.000759 -0.004848 -0.041278 0.371288 -0.041296 10 H 0.004757 0.000110 0.004751 -0.033085 0.368929 -0.033103 11 H 0.000111 0.004754 -0.033097 0.368907 -0.033109 0.004757 12 H -0.000767 -0.004848 -0.041308 0.371287 -0.041313 -0.004855 13 H -0.004860 -0.041312 0.371285 -0.041290 -0.004848 -0.000763 14 H 0.004757 -0.033113 0.368918 -0.033088 0.004749 0.000111 15 H -0.033085 0.368929 -0.033103 0.004757 0.000110 0.004751 16 H -0.041278 0.371288 -0.041296 -0.004857 -0.000759 -0.004848 17 H 0.368907 -0.033108 0.004757 0.000111 0.004754 -0.033097 18 H 0.371287 -0.041313 -0.004855 -0.000767 -0.004848 -0.041308 7 8 9 10 11 12 1 C -0.033088 -0.041290 -0.004857 0.004757 0.000111 -0.000767 2 C 0.004749 -0.004848 -0.000759 0.000110 0.004754 -0.004848 3 C 0.000111 -0.000763 -0.004848 0.004751 -0.033097 -0.041308 4 C 0.004757 -0.004860 -0.041278 -0.033085 0.368907 0.371287 5 C -0.033113 -0.041312 0.371288 0.368929 -0.033109 -0.041313 6 C 0.368918 0.371285 -0.041296 -0.033103 0.004757 -0.004855 7 H 0.610982 -0.037640 -0.004356 -0.002329 -0.000162 -0.000052 8 H -0.037640 0.619511 0.006136 -0.004364 -0.000052 0.005145 9 H -0.004356 0.006136 0.619446 -0.037645 -0.004350 0.006132 10 H -0.002329 -0.004364 -0.037645 0.610956 -0.002335 -0.004357 11 H -0.000162 -0.000052 -0.004350 -0.002335 0.610998 -0.037638 12 H -0.000052 0.005145 0.006132 -0.004357 -0.037638 0.619524 13 H -0.000033 0.000177 0.005129 -0.000052 -0.004345 0.006131 14 H 0.000012 -0.000033 -0.000052 -0.000161 -0.002334 -0.004350 15 H -0.000161 -0.000052 -0.000032 0.000012 -0.000162 -0.000052 16 H -0.000052 0.005129 0.000176 -0.000032 -0.000052 0.005137 17 H -0.002334 -0.004345 -0.000052 -0.000162 0.000012 -0.000033 18 H -0.004350 0.006131 0.005137 -0.000052 -0.000033 0.000177 13 14 15 16 17 18 1 C -0.004860 0.004757 -0.033085 -0.041278 0.368907 0.371287 2 C -0.041312 -0.033113 0.368929 0.371288 -0.033108 -0.041313 3 C 0.371285 0.368918 -0.033103 -0.041296 0.004757 -0.004855 4 C -0.041290 -0.033088 0.004757 -0.004857 0.000111 -0.000767 5 C -0.004848 0.004749 0.000110 -0.000759 0.004754 -0.004848 6 C -0.000763 0.000111 0.004751 -0.004848 -0.033097 -0.041308 7 H -0.000033 0.000012 -0.000161 -0.000052 -0.002334 -0.004350 8 H 0.000177 -0.000033 -0.000052 0.005129 -0.004345 0.006131 9 H 0.005129 -0.000052 -0.000032 0.000176 -0.000052 0.005137 10 H -0.000052 -0.000161 0.000012 -0.000032 -0.000162 -0.000052 11 H -0.004345 -0.002334 -0.000162 -0.000052 0.000012 -0.000033 12 H 0.006131 -0.004350 -0.000052 0.005137 -0.000033 0.000177 13 H 0.619511 -0.037640 -0.004364 0.006135 -0.000052 0.005145 14 H -0.037640 0.610982 -0.002329 -0.004356 -0.000162 -0.000052 15 H -0.004364 -0.002329 0.610956 -0.037645 -0.002335 -0.004357 16 H 0.006135 -0.004356 -0.037645 0.619446 -0.004350 0.006132 17 H -0.000052 -0.000162 -0.002335 -0.004350 0.610998 -0.037639 18 H 0.005145 -0.000052 -0.004357 0.006132 -0.037639 0.619524 Mulliken charges: 1 1 C -0.254120 2 C -0.254357 3 C -0.254128 4 C -0.254120 5 C -0.254357 6 C -0.254128 7 H 0.128141 8 H 0.126047 9 H 0.126082 10 H 0.128164 11 H 0.128130 12 H 0.126040 13 H 0.126047 14 H 0.128141 15 H 0.128165 16 H 0.126082 17 H 0.128130 18 H 0.126040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000051 2 C -0.000110 3 C 0.000060 4 C 0.000051 5 C -0.000111 6 C 0.000060 Electronic spatial extent (au): = 594.8850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0422 YY= -40.0467 ZZ= -39.4702 XY= 0.0000 XZ= 0.0003 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1891 YY= -0.1937 ZZ= 0.3828 XY= 0.0000 XZ= 0.0003 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.0156 YYYY= -357.8598 ZZZZ= -97.6948 XXXY= -0.0024 XXXZ= -1.0901 YYYX= 0.0001 YYYZ= 2.0684 ZZZX= 0.0025 ZZZY= -0.0005 XXYY= -119.3128 XXZZ= -77.5673 YYZZ= -77.5475 XXYZ= -2.0711 YYXZ= 1.0924 ZZXY= 0.0013 N-N= 2.549146434561D+02 E-N=-1.054496492759D+03 KE= 2.334672448292D+02 B after Tr= -0.000006 0.000032 -0.000006 Rot= 1.000000 0.000008 -0.000005 0.000021 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53714268 B2=1.53706489 B3=1.53723977 B4=1.53714457 B5=1.53706305 B6=1.09770299 B7=1.10048064 B8=1.10044943 B9=1.09771974 B10=1.09769852 B11=1.10046739 B12=1.10048088 B13=1.09770318 B14=1.09771937 B15=1.10044974 B16=1.09769844 B17=1.100468 A1=111.48928158 A2=111.49585603 A3=111.52020003 A4=111.48937292 A5=110.26222234 A6=109.09820061 A7=109.13232961 A8=110.25940356 A9=110.26077281 A10=109.10294231 A11=109.09811262 A12=110.26220265 A13=110.2595386 A14=109.13240281 A15=110.2541786 A16=109.09894461 D1=-54.6371591 D2=54.65421425 D3=-54.65062789 D4=177.46934158 D5=-65.94814469 D6=65.95069732 D7=-177.45858366 D8=177.48932212 D9=-65.92859614 D10=65.94817219 D11=-177.46946516 D12=177.45850617 D13=-65.95066161 D14=177.48970888 D15=-65.93444293 1\1\GINC-COMPUTE-1-0\FOpt\RB3LYP\6-31G(d)\C6H12\JZHOU\27-Feb-2017\0\\# N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12\\0,1\C,-0.009464095 8,-0.0052219953,-0.0005929467\C,-0.0011699517,0.0107327298,1.536444555 8\C,1.4319036335,-0.0049841834,2.0919817189\C,2.2386206483,-1.18954221 17,1.5359816751\C,2.2303244313,-1.205498761,-0.0010576849\C,0.79725270 09,-1.1897824054,-0.5565945657\H,0.8151553252,-1.1560528139,-1.6536331 565\H,0.2941729483,-2.1291284686,-0.2816447963\H,2.7710048631,-0.32250 02817,-0.3738408803\H,2.7731772508,-2.0832567665,-0.3750099993\H,3.270 0543821,-1.1560084286,1.9100966084\H,1.8023090832,-2.128757824,1.90818 42205\H,1.934981782,0.9343631883,1.8170325177\H,1.4140009074,-0.038712 8772,3.1890205282\H,-0.5440198912,0.8884909505,1.9103994445\H,-0.54185 17822,-0.8722654128,1.9092274133\H,-1.040896197,-0.0387535542,-0.37471 2346\H,0.4268498031,0.9339934681,-0.3727949148\\Version=EM64L-G09RevD. 01\State=1-A\HF=-235.8804028\RMSD=8.720e-09\RMSF=4.444e-05\Dipole=-0.0 000001,0.0000002,0.0000001\Quadrupole=-0.057212,0.1580344,-0.1008224,0 .1602598,-0.0607974,-0.1103195\PG=C01 [X(C6H12)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 44.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 12:26:50 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=-5,116=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: "/scratch/webmo-5066/597640/Gau-26795.chk" ----- C6H12 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0094471489,-0.0051889627,-0.0005918475 C,0,-0.0011530048,0.0107657625,1.536445655 C,0,1.4319205804,-0.0049511507,2.0919828181 C,0,2.2386375952,-1.1895091791,1.5359827743 C,0,2.2303413782,-1.2054657283,-0.0010565858 C,0,0.7972696478,-1.1897493727,-0.5565934665 H,0,0.8151722721,-1.1560197813,-1.6536320574 H,0,0.2941898952,-2.129095436,-0.2816436971 H,0,2.77102181,-0.3224672491,-0.3738397811 H,0,2.7731941977,-2.0832237338,-0.3750089001 H,0,3.270071329,-1.1559753959,1.9100977076 H,0,1.8023260301,-2.1287247914,1.9081853197 H,0,1.9349987289,0.934396221,1.8170336169 H,0,1.4140178543,-0.0386798445,3.1890216274 H,0,-0.5440029443,0.8885239831,1.9104005437 H,0,-0.5418348353,-0.8722323802,1.9092285125 H,0,-1.0408792501,-0.0387205216,-0.3747112468 H,0,0.4268667499,0.9340265007,-0.3727938156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1005 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5371 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1004 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.1005 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5371 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0977 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0977 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1005 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5202 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.2542 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.0989 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 110.2607 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.1029 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.4598 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4893 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 110.2595 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.1324 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 110.2501 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.1139 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.4535 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4959 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.0981 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.2622 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.1159 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.2642 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.4618 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.5202 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 110.2608 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 109.1029 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 110.254 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 109.0989 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.4599 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4894 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.1323 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.2594 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.1138 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.2502 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.4535 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.4958 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.2642 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.1158 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.2622 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.0982 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.4619 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.6507 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 177.4585 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.9507 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 177.4897 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -59.7025 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) 56.8883 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -65.9344 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) 56.8733 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 173.4642 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -54.6543 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -177.4854 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 65.9206 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -177.4896 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 59.6793 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) -56.9147 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 65.9285 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -56.9026 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) -173.4966 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -54.6372 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 65.9482 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -177.4695 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -177.4503 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) -56.865 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 59.7173 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 65.9751 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) -173.4396 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -56.8572 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 54.6542 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 177.4893 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -65.9286 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) -65.9207 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) 56.9144 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) 173.4965 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) 177.4854 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -59.6795 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 56.9026 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -54.6506 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) 65.9507 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -177.4586 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -177.4896 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) -56.8883 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 59.7024 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 65.9346 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) -173.4641 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -56.8734 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 54.6371 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) 177.4693 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) -65.9481 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) -65.9751 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) 56.8572 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) 173.4397 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 177.4503 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) -59.7175 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) 56.8651 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 -0.009447 -0.005189 -0.000592 2 6 0 -0.001153 0.010766 1.536446 3 6 0 1.431921 -0.004951 2.091983 4 6 0 2.238638 -1.189509 1.535983 5 6 0 2.230341 -1.205466 -0.001057 6 6 0 0.797270 -1.189749 -0.556593 7 1 0 0.815172 -1.156020 -1.653632 8 1 0 0.294190 -2.129095 -0.281644 9 1 0 2.771022 -0.322467 -0.373840 10 1 0 2.773194 -2.083224 -0.375009 11 1 0 3.270071 -1.155975 1.910098 12 1 0 1.802326 -2.128725 1.908185 13 1 0 1.934999 0.934396 1.817034 14 1 0 1.414018 -0.038680 3.189022 15 1 0 -0.544003 0.888524 1.910401 16 1 0 -0.541835 -0.872232 1.909229 17 1 0 -1.040879 -0.038721 -0.374711 18 1 0 0.426867 0.934027 -0.372794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537143 0.000000 3 C 2.540947 1.537065 0.000000 4 C 2.969438 2.541126 1.537240 0.000000 5 C 2.541125 2.970303 2.541560 1.537145 0.000000 6 C 1.537242 2.541560 2.970098 2.540948 1.537063 7 H 2.176454 3.493476 3.966733 3.492996 2.176271 8 H 2.163831 2.823417 3.382384 2.822670 2.163447 9 H 2.823294 3.383074 2.823878 2.163936 1.100449 10 H 3.493066 3.966794 3.493462 2.176319 1.097720 11 H 3.966142 3.493109 2.176405 1.097699 2.176235 12 H 3.381620 2.822791 2.163653 1.100467 2.163518 13 H 2.822668 2.163448 1.100481 2.163830 2.823418 14 H 3.492994 2.176272 1.097703 2.176452 3.493476 15 H 2.176319 1.097719 2.176130 3.493064 3.966793 16 H 2.163935 1.100450 2.163628 2.823297 3.383075 17 H 1.097698 2.176235 3.492916 3.966144 3.493107 18 H 1.100468 2.163517 2.822576 3.381619 2.822789 6 7 8 9 10 6 C 0.000000 7 H 1.097703 0.000000 8 H 1.100481 1.760867 0.000000 9 H 2.163625 2.481537 3.067100 0.000000 10 H 2.176131 2.515638 2.481186 1.760758 0.000000 11 H 3.492915 4.327436 3.821853 2.481966 2.515629 12 H 2.822578 3.821933 2.658914 3.067340 2.481457 13 H 3.382385 4.203495 4.059764 2.660558 3.822781 14 H 3.966733 5.005833 4.203495 3.823085 4.327798 15 H 3.493464 4.327799 3.822781 4.204003 5.005814 16 H 2.823880 3.823085 2.660557 4.060746 4.204005 17 H 2.176405 2.515735 2.482083 3.822447 4.327488 18 H 2.163655 2.481858 3.067349 2.659669 3.822180 11 12 13 14 15 11 H 0.000000 12 H 1.760830 0.000000 13 H 2.482082 3.067348 0.000000 14 H 2.515737 2.481857 1.760866 0.000000 15 H 4.327487 3.822179 2.481183 2.515636 0.000000 16 H 3.822452 2.659674 3.067101 2.481540 1.760758 17 H 5.005288 4.202803 3.821852 4.327437 2.515632 18 H 4.202798 4.058965 2.658911 3.821931 2.481458 16 17 18 16 H 0.000000 17 H 2.481969 0.000000 18 H 3.067341 1.760829 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236311 1.447756 -0.229234 2 6 0 1.372362 0.519346 0.229295 3 6 0 1.136036 -0.928565 -0.229258 4 6 0 -0.236309 -1.447757 0.229233 5 6 0 -1.372363 -0.519345 -0.229294 6 6 0 -1.136037 0.928565 0.229259 7 1 0 -1.934458 1.581453 -0.146525 8 1 0 -1.189050 0.971602 1.327619 9 1 0 -1.436842 -0.543517 -1.327587 10 1 0 -2.336836 -0.884400 0.146888 11 1 0 -0.402465 -2.465731 -0.146353 12 1 0 -0.247348 -1.514967 1.327590 13 1 0 1.189050 -0.971601 -1.327618 14 1 0 1.934457 -1.581453 0.146525 15 1 0 2.336837 0.884398 -0.146888 16 1 0 1.436842 0.543519 1.327588 17 1 0 0.402463 2.465732 0.146348 18 1 0 0.247349 1.514964 -1.327592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2814228 4.2793095 2.4415173 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9146434561 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 5.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-5066/597640/Gau-26795.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=22482632. 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) = -235.880402825 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=22428599. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.79D-15 1.75D-09 XBig12= 3.82D+01 3.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.79D-15 1.75D-09 XBig12= 1.24D+00 4.20D-01. 54 vectors produced by pass 2 Test12= 3.79D-15 1.75D-09 XBig12= 3.19D-03 1.38D-02. 54 vectors produced by pass 3 Test12= 3.79D-15 1.75D-09 XBig12= 2.76D-06 4.60D-04. 54 vectors produced by pass 4 Test12= 3.79D-15 1.75D-09 XBig12= 1.41D-09 8.08D-06. 21 vectors produced by pass 5 Test12= 3.79D-15 1.75D-09 XBig12= 5.89D-13 1.88D-07. 3 vectors produced by pass 6 Test12= 3.79D-15 1.75D-09 XBig12= 4.76D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 294 with 57 vectors. Isotropic polarizability for W= 0.000000 61.25 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17360 -10.17351 -10.17350 -10.17330 -10.17330 Alpha occ. eigenvalues -- -10.17318 -0.81939 -0.73143 -0.73135 -0.59915 Alpha occ. eigenvalues -- -0.59912 -0.54291 -0.47077 -0.43496 -0.42800 Alpha occ. eigenvalues -- -0.42793 -0.37061 -0.37054 -0.36322 -0.33486 Alpha occ. eigenvalues -- -0.33483 -0.30979 -0.29197 -0.29193 Alpha virt. eigenvalues -- 0.08775 0.11313 0.13619 0.13626 0.16525 Alpha virt. eigenvalues -- 0.17406 0.17408 0.17462 0.18663 0.18671 Alpha virt. eigenvalues -- 0.18859 0.18861 0.24115 0.24121 0.25491 Alpha virt. eigenvalues -- 0.27944 0.27946 0.29350 0.52125 0.52266 Alpha virt. eigenvalues -- 0.54568 0.54765 0.54774 0.58923 0.58925 Alpha virt. eigenvalues -- 0.64303 0.64311 0.67294 0.72411 0.72414 Alpha virt. eigenvalues -- 0.75044 0.75565 0.83317 0.83329 0.86474 Alpha virt. eigenvalues -- 0.86479 0.86613 0.89163 0.90583 0.90603 Alpha virt. eigenvalues -- 0.92978 0.92983 0.96640 0.97769 0.97771 Alpha virt. eigenvalues -- 1.00631 1.02074 1.16691 1.16695 1.37287 Alpha virt. eigenvalues -- 1.37317 1.40201 1.40231 1.54879 1.57843 Alpha virt. eigenvalues -- 1.69602 1.69610 1.73298 1.73658 1.88879 Alpha virt. eigenvalues -- 1.88903 1.90937 1.90991 1.98735 1.98743 Alpha virt. eigenvalues -- 2.01744 2.03028 2.08742 2.14394 2.14413 Alpha virt. eigenvalues -- 2.27568 2.27578 2.36010 2.36023 2.38839 Alpha virt. eigenvalues -- 2.39151 2.39172 2.39781 2.60878 2.60878 Alpha virt. eigenvalues -- 2.67327 2.70200 2.70218 2.77948 4.12707 Alpha virt. eigenvalues -- 4.25612 4.25620 4.54886 4.55054 4.55061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991226 0.385787 -0.042762 -0.013713 -0.042756 0.385745 2 C 0.385787 4.991423 0.385763 -0.042756 -0.013707 -0.042681 3 C -0.042762 0.385763 4.991222 0.385745 -0.042681 -0.013708 4 C -0.013713 -0.042756 0.385745 4.991226 0.385787 -0.042762 5 C -0.042756 -0.013707 -0.042681 0.385787 4.991424 0.385763 6 C 0.385745 -0.042681 -0.013708 -0.042762 0.385763 4.991221 7 H -0.033088 0.004749 0.000111 0.004757 -0.033113 0.368918 8 H -0.041290 -0.004848 -0.000763 -0.004860 -0.041312 0.371285 9 H -0.004857 -0.000759 -0.004848 -0.041278 0.371288 -0.041296 10 H 0.004757 0.000110 0.004751 -0.033085 0.368929 -0.033103 11 H 0.000111 0.004754 -0.033097 0.368907 -0.033108 0.004757 12 H -0.000767 -0.004848 -0.041308 0.371287 -0.041313 -0.004855 13 H -0.004860 -0.041312 0.371285 -0.041290 -0.004848 -0.000763 14 H 0.004757 -0.033113 0.368918 -0.033088 0.004749 0.000111 15 H -0.033085 0.368929 -0.033103 0.004757 0.000110 0.004751 16 H -0.041278 0.371288 -0.041296 -0.004857 -0.000759 -0.004848 17 H 0.368907 -0.033108 0.004757 0.000111 0.004754 -0.033097 18 H 0.371287 -0.041313 -0.004855 -0.000767 -0.004848 -0.041308 7 8 9 10 11 12 1 C -0.033088 -0.041290 -0.004857 0.004757 0.000111 -0.000767 2 C 0.004749 -0.004848 -0.000759 0.000110 0.004754 -0.004848 3 C 0.000111 -0.000763 -0.004848 0.004751 -0.033097 -0.041308 4 C 0.004757 -0.004860 -0.041278 -0.033085 0.368907 0.371287 5 C -0.033113 -0.041312 0.371288 0.368929 -0.033108 -0.041313 6 C 0.368918 0.371285 -0.041296 -0.033103 0.004757 -0.004855 7 H 0.610982 -0.037640 -0.004356 -0.002329 -0.000162 -0.000052 8 H -0.037640 0.619511 0.006136 -0.004364 -0.000052 0.005145 9 H -0.004356 0.006136 0.619446 -0.037645 -0.004350 0.006132 10 H -0.002329 -0.004364 -0.037645 0.610956 -0.002335 -0.004357 11 H -0.000162 -0.000052 -0.004350 -0.002335 0.610998 -0.037638 12 H -0.000052 0.005145 0.006132 -0.004357 -0.037638 0.619524 13 H -0.000033 0.000177 0.005129 -0.000052 -0.004345 0.006131 14 H 0.000012 -0.000033 -0.000052 -0.000161 -0.002334 -0.004350 15 H -0.000161 -0.000052 -0.000032 0.000012 -0.000162 -0.000052 16 H -0.000052 0.005129 0.000176 -0.000032 -0.000052 0.005137 17 H -0.002334 -0.004345 -0.000052 -0.000162 0.000012 -0.000033 18 H -0.004350 0.006131 0.005137 -0.000052 -0.000033 0.000177 13 14 15 16 17 18 1 C -0.004860 0.004757 -0.033085 -0.041278 0.368907 0.371287 2 C -0.041312 -0.033113 0.368929 0.371288 -0.033108 -0.041313 3 C 0.371285 0.368918 -0.033103 -0.041296 0.004757 -0.004855 4 C -0.041290 -0.033088 0.004757 -0.004857 0.000111 -0.000767 5 C -0.004848 0.004749 0.000110 -0.000759 0.004754 -0.004848 6 C -0.000763 0.000111 0.004751 -0.004848 -0.033097 -0.041308 7 H -0.000033 0.000012 -0.000161 -0.000052 -0.002334 -0.004350 8 H 0.000177 -0.000033 -0.000052 0.005129 -0.004345 0.006131 9 H 0.005129 -0.000052 -0.000032 0.000176 -0.000052 0.005137 10 H -0.000052 -0.000161 0.000012 -0.000032 -0.000162 -0.000052 11 H -0.004345 -0.002334 -0.000162 -0.000052 0.000012 -0.000033 12 H 0.006131 -0.004350 -0.000052 0.005137 -0.000033 0.000177 13 H 0.619511 -0.037640 -0.004364 0.006135 -0.000052 0.005145 14 H -0.037640 0.610982 -0.002329 -0.004356 -0.000162 -0.000052 15 H -0.004364 -0.002329 0.610956 -0.037645 -0.002335 -0.004357 16 H 0.006135 -0.004356 -0.037645 0.619446 -0.004350 0.006132 17 H -0.000052 -0.000162 -0.002335 -0.004350 0.610998 -0.037639 18 H 0.005145 -0.000052 -0.004357 0.006132 -0.037639 0.619524 Mulliken charges: 1 1 C -0.254120 2 C -0.254357 3 C -0.254128 4 C -0.254120 5 C -0.254357 6 C -0.254128 7 H 0.128141 8 H 0.126047 9 H 0.126082 10 H 0.128164 11 H 0.128131 12 H 0.126040 13 H 0.126047 14 H 0.128141 15 H 0.128164 16 H 0.126082 17 H 0.128131 18 H 0.126040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000050 2 C -0.000110 3 C 0.000060 4 C 0.000051 5 C -0.000111 6 C 0.000060 APT charges: 1 1 C 0.119606 2 C 0.119581 3 C 0.119065 4 C 0.119606 5 C 0.119581 6 C 0.119064 7 H -0.063834 8 H -0.055595 9 H -0.055571 10 H -0.063827 11 H -0.063840 12 H -0.055584 13 H -0.055596 14 H -0.063834 15 H -0.063827 16 H -0.055571 17 H -0.063840 18 H -0.055584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000182 2 C 0.000183 3 C -0.000365 4 C 0.000182 5 C 0.000183 6 C -0.000365 Electronic spatial extent (au): = 594.8850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0422 YY= -40.0467 ZZ= -39.4702 XY= 0.0000 XZ= 0.0003 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1891 YY= -0.1937 ZZ= 0.3828 XY= 0.0000 XZ= 0.0003 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.0156 YYYY= -357.8597 ZZZZ= -97.6948 XXXY= -0.0024 XXXZ= -1.0901 YYYX= 0.0001 YYYZ= 2.0684 ZZZX= 0.0025 ZZZY= -0.0005 XXYY= -119.3128 XXZZ= -77.5673 YYZZ= -77.5475 XXYZ= -2.0711 YYXZ= 1.0924 ZZXY= 0.0013 N-N= 2.549146434561D+02 E-N=-1.054496492639D+03 KE= 2.334672446208D+02 Exact polarizability: 63.664 0.001 63.650 0.000 -0.001 56.450 Approx polarizability: 81.687 0.000 81.671 0.001 -0.002 85.355 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 --- -43.0989 -19.0902 -10.3169 -0.0004 0.0002 0.0006 Low frequencies --- 225.2025 230.7762 377.5894 Diagonal vibrational polarizability: 0.6736030 0.6740332 0.8625195 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 -- 225.2025 230.7762 377.5852 Red. masses -- 1.7622 1.7618 1.5425 Frc consts -- 0.0527 0.0553 0.1296 IR Inten -- 0.0219 0.0213 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.13 0.05 0.00 0.03 0.01 0.06 0.07 2 6 -0.04 0.02 0.09 -0.02 -0.04 0.10 0.05 0.02 -0.07 3 6 0.04 0.03 0.04 -0.02 0.04 -0.13 0.04 -0.04 0.07 4 6 0.01 -0.05 -0.13 0.05 0.00 0.03 -0.01 -0.06 -0.07 5 6 -0.04 0.02 0.09 -0.02 -0.04 0.10 -0.05 -0.02 0.07 6 6 0.04 0.03 0.04 -0.02 0.04 -0.13 -0.04 0.04 -0.07 7 1 0.00 0.03 0.10 0.04 -0.02 -0.37 0.01 -0.01 -0.27 8 1 0.18 0.08 0.04 -0.21 0.24 -0.15 -0.22 0.18 -0.09 9 1 -0.25 0.05 0.11 -0.17 -0.20 0.11 -0.25 -0.10 0.09 10 1 0.02 0.03 0.27 0.04 0.00 0.27 0.02 0.01 0.27 11 1 0.01 0.04 -0.37 0.02 -0.01 0.09 0.00 0.02 -0.27 12 1 -0.01 -0.32 -0.15 0.19 0.05 0.04 -0.04 -0.28 -0.09 13 1 0.18 0.08 0.04 -0.21 0.24 -0.15 0.22 -0.18 0.09 14 1 0.00 0.03 0.10 0.04 -0.02 -0.37 -0.01 0.01 0.27 15 1 0.02 0.03 0.27 0.04 0.00 0.27 -0.02 -0.01 -0.27 16 1 -0.25 0.05 0.11 -0.17 -0.20 0.11 0.25 0.10 -0.09 17 1 0.01 0.04 -0.37 0.02 -0.01 0.09 0.00 -0.02 0.27 18 1 -0.01 -0.32 -0.15 0.19 0.05 0.04 0.04 0.28 0.09 4 5 6 A A A Frequencies -- 427.9238 431.2321 522.3094 Red. masses -- 2.9629 2.9789 1.3130 Frc consts -- 0.3197 0.3264 0.2111 IR Inten -- 0.0000 0.0000 0.4892 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.19 0.05 0.11 0.09 -0.03 -0.01 -0.06 0.02 2 6 0.19 0.02 0.05 0.07 0.12 0.03 0.06 0.02 0.02 3 6 0.07 0.08 0.00 -0.17 0.13 0.06 -0.05 0.04 0.02 4 6 -0.02 0.19 -0.05 -0.11 -0.09 0.03 -0.01 -0.06 0.02 5 6 -0.19 -0.02 -0.05 -0.07 -0.12 -0.03 0.06 0.02 0.02 6 6 -0.07 -0.08 0.00 0.17 -0.13 -0.06 -0.05 0.04 0.02 7 1 0.07 0.09 -0.01 0.10 -0.08 0.17 0.02 -0.02 -0.24 8 1 -0.12 -0.13 0.00 0.32 -0.27 -0.04 -0.25 0.20 0.00 9 1 -0.38 -0.05 -0.03 -0.15 -0.22 -0.02 0.30 0.11 0.00 10 1 -0.09 -0.09 0.16 -0.10 0.07 0.09 -0.03 -0.01 -0.24 11 1 0.07 0.10 0.14 0.08 -0.08 -0.09 0.00 0.03 -0.24 12 1 -0.03 0.37 -0.04 -0.19 -0.19 0.02 -0.05 -0.32 0.00 13 1 0.12 0.13 0.00 -0.32 0.27 0.04 -0.25 0.20 0.00 14 1 -0.07 -0.09 0.01 -0.10 0.08 -0.17 0.02 -0.02 -0.24 15 1 0.09 0.09 -0.16 0.10 -0.07 -0.09 -0.03 -0.01 -0.24 16 1 0.38 0.05 0.03 0.15 0.22 0.02 0.30 0.11 0.00 17 1 -0.07 -0.10 -0.14 -0.08 0.08 0.09 0.00 0.03 -0.24 18 1 0.03 -0.37 0.04 0.19 0.19 -0.02 -0.05 -0.32 0.00 7 8 9 A A A Frequencies -- 799.9176 801.0239 808.6094 Red. masses -- 1.4537 1.4511 3.5388 Frc consts -- 0.5481 0.5486 1.3633 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 0.06 0.02 0.03 0.03 0.19 -0.05 2 6 0.07 -0.01 -0.06 0.01 0.06 -0.04 0.18 0.07 0.06 3 6 0.04 0.05 0.00 -0.05 0.04 -0.07 0.15 -0.12 -0.06 4 6 -0.02 0.06 0.06 -0.06 -0.02 -0.03 -0.03 -0.19 0.05 5 6 -0.07 0.01 0.06 -0.01 -0.06 0.04 -0.18 -0.07 -0.06 6 6 -0.04 -0.05 0.00 0.05 -0.04 0.07 -0.15 0.12 0.06 7 1 0.01 0.02 0.01 0.17 -0.14 -0.35 -0.20 0.16 0.24 8 1 0.05 0.05 0.00 -0.29 0.24 0.04 -0.01 0.01 0.07 9 1 0.31 0.08 0.03 0.16 0.13 0.02 -0.01 0.00 -0.07 10 1 -0.17 -0.08 -0.30 -0.11 -0.02 -0.18 -0.24 -0.09 -0.24 11 1 0.04 0.19 -0.31 0.00 -0.11 0.17 -0.04 -0.26 0.24 12 1 -0.02 -0.33 0.03 0.09 0.17 -0.02 0.00 -0.01 0.07 13 1 -0.05 -0.05 0.00 0.29 -0.24 -0.04 0.01 -0.01 -0.07 14 1 -0.01 -0.02 -0.01 -0.17 0.14 0.35 0.20 -0.16 -0.24 15 1 0.17 0.08 0.30 0.11 0.02 0.18 0.24 0.09 0.24 16 1 -0.31 -0.08 -0.03 -0.16 -0.13 -0.02 0.01 0.00 0.07 17 1 -0.04 -0.19 0.31 0.00 0.11 -0.17 0.04 0.26 -0.24 18 1 0.02 0.33 -0.03 -0.09 -0.17 0.02 0.00 0.01 -0.07 10 11 12 A A A Frequencies -- 868.1288 871.5973 927.0410 Red. masses -- 2.4262 2.4206 1.2862 Frc consts -- 1.0773 1.0834 0.6513 IR Inten -- 1.0855 1.0918 2.0489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 -0.06 -0.12 -0.05 0.03 -0.01 0.00 -0.03 2 6 0.14 -0.02 0.06 0.04 0.13 0.04 -0.02 -0.01 0.09 3 6 -0.08 -0.09 0.00 0.11 -0.10 -0.07 -0.02 0.00 -0.06 4 6 -0.03 0.14 -0.06 -0.12 -0.05 0.03 -0.01 0.00 -0.03 5 6 0.14 -0.02 0.06 0.04 0.13 0.04 -0.02 -0.01 0.09 6 6 -0.08 -0.09 0.00 0.11 -0.10 -0.07 -0.02 0.00 -0.06 7 1 -0.29 -0.34 0.01 0.13 -0.14 -0.18 -0.14 -0.01 0.18 8 1 -0.08 -0.09 0.00 0.01 -0.02 -0.07 0.32 0.04 -0.04 9 1 0.04 -0.05 0.06 -0.03 0.10 0.04 0.33 0.05 0.06 10 1 0.24 -0.17 0.15 -0.03 0.39 0.10 -0.15 -0.03 -0.26 11 1 -0.17 0.20 -0.16 -0.41 -0.02 0.08 -0.13 -0.02 0.08 12 1 -0.05 0.02 -0.07 -0.11 0.01 0.03 0.32 0.05 -0.02 13 1 -0.08 -0.09 0.00 0.01 -0.02 -0.07 0.32 0.04 -0.04 14 1 -0.29 -0.34 0.01 0.13 -0.14 -0.18 -0.14 -0.01 0.18 15 1 0.24 -0.17 0.15 -0.03 0.39 0.10 -0.15 -0.03 -0.26 16 1 0.04 -0.05 0.06 -0.03 0.10 0.04 0.33 0.05 0.06 17 1 -0.17 0.20 -0.16 -0.41 -0.02 0.08 -0.13 -0.02 0.08 18 1 -0.05 0.02 -0.07 -0.11 0.01 0.03 0.32 0.05 -0.02 13 14 15 A A A Frequencies -- 927.5225 1040.5676 1042.9213 Red. masses -- 1.2858 1.7661 1.7538 Frc consts -- 0.6517 1.1267 1.1239 IR Inten -- 2.0528 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.08 0.04 -0.03 -0.11 0.05 -0.02 2 6 0.00 -0.01 0.02 -0.03 -0.08 -0.03 0.07 -0.10 0.01 3 6 0.01 -0.01 0.07 0.09 0.10 0.00 -0.04 0.04 0.03 4 6 0.00 -0.02 -0.08 -0.08 -0.04 0.03 0.11 -0.05 0.02 5 6 0.00 -0.01 0.02 0.03 0.08 0.03 -0.07 0.10 -0.01 6 6 0.01 -0.01 0.07 -0.09 -0.10 0.00 0.04 -0.04 -0.03 7 1 0.03 -0.14 -0.20 -0.31 -0.37 0.00 0.05 -0.06 -0.07 8 1 -0.05 0.32 0.05 -0.16 -0.20 0.00 -0.02 0.01 -0.04 9 1 -0.05 0.32 0.01 -0.06 0.11 0.03 -0.07 0.22 -0.02 10 1 0.02 -0.13 -0.06 -0.02 0.23 0.07 -0.18 0.39 -0.04 11 1 0.02 -0.15 0.25 -0.26 -0.02 0.06 0.40 -0.10 0.04 12 1 -0.05 0.33 -0.06 -0.13 0.04 0.03 0.22 -0.03 0.02 13 1 -0.05 0.32 0.05 0.16 0.20 0.00 0.02 -0.01 0.04 14 1 0.03 -0.14 -0.20 0.31 0.37 0.00 -0.05 0.06 0.07 15 1 0.02 -0.13 -0.06 0.02 -0.23 -0.07 0.18 -0.39 0.04 16 1 -0.05 0.32 0.01 0.06 -0.11 -0.03 0.07 -0.22 0.02 17 1 0.02 -0.15 0.25 0.26 0.02 -0.06 -0.40 0.10 -0.04 18 1 -0.05 0.33 -0.06 0.13 -0.04 -0.03 -0.22 0.03 -0.02 16 17 18 A A A Frequencies -- 1050.4972 1082.1075 1104.6710 Red. masses -- 2.6017 1.0105 2.6243 Frc consts -- 1.6916 0.6971 1.8868 IR Inten -- 1.4872 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.02 -0.01 0.00 0.00 0.15 -0.03 0.00 2 6 -0.14 -0.05 0.02 0.00 0.01 0.00 -0.06 0.15 0.00 3 6 0.12 -0.10 0.02 0.00 0.00 0.00 -0.10 -0.12 0.00 4 6 0.02 0.15 0.02 0.01 0.00 0.00 0.15 -0.03 0.00 5 6 -0.14 -0.05 0.02 0.00 -0.01 0.00 -0.06 0.15 0.00 6 6 0.12 -0.10 0.02 0.00 0.00 0.00 -0.10 -0.12 0.00 7 1 0.19 -0.16 -0.24 -0.11 -0.14 0.00 -0.10 -0.12 0.00 8 1 -0.12 0.10 0.00 0.23 0.28 0.00 -0.21 -0.26 0.00 9 1 0.15 0.06 0.00 -0.13 0.34 0.00 -0.12 0.32 0.00 10 1 -0.23 -0.09 -0.24 0.06 -0.17 0.00 -0.06 0.15 0.00 11 1 0.04 0.24 -0.24 0.18 -0.03 0.00 0.16 -0.03 0.00 12 1 -0.03 -0.15 0.00 -0.36 0.06 0.00 0.34 -0.06 0.00 13 1 -0.12 0.10 0.00 -0.23 -0.28 0.00 -0.21 -0.26 0.00 14 1 0.19 -0.16 -0.24 0.11 0.14 0.00 -0.10 -0.12 0.00 15 1 -0.23 -0.09 -0.24 -0.06 0.17 0.00 -0.06 0.15 0.00 16 1 0.15 0.06 0.00 0.13 -0.34 0.00 -0.12 0.32 0.00 17 1 0.04 0.24 -0.24 -0.18 0.03 0.00 0.16 -0.03 0.00 18 1 -0.03 -0.15 0.00 0.36 -0.06 0.00 0.34 -0.06 0.00 19 20 21 A A A Frequencies -- 1140.4958 1195.1861 1298.9963 Red. masses -- 1.0692 2.2394 1.2913 Frc consts -- 0.8194 1.8848 1.2838 IR Inten -- 0.0000 0.0000 3.0727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.01 0.14 0.00 0.00 0.09 2 6 0.01 -0.03 0.00 0.01 0.00 -0.14 0.00 -0.01 -0.06 3 6 0.02 0.02 0.00 0.01 -0.01 0.14 -0.01 -0.01 -0.03 4 6 -0.03 0.00 0.00 0.00 -0.01 -0.14 0.00 0.00 0.09 5 6 0.01 -0.03 0.00 -0.01 0.00 0.14 0.00 -0.01 -0.06 6 6 0.02 0.02 0.00 -0.01 0.01 -0.14 -0.01 -0.01 -0.03 7 1 -0.26 -0.32 0.00 -0.09 0.08 0.18 -0.15 -0.16 0.02 8 1 0.02 0.02 0.00 0.23 -0.19 -0.11 0.33 0.32 -0.03 9 1 0.01 -0.02 0.00 0.28 0.10 0.11 -0.23 0.29 -0.05 10 1 -0.14 0.38 0.00 -0.11 -0.04 -0.18 0.10 -0.15 0.04 11 1 0.40 -0.07 0.00 -0.02 -0.12 0.18 -0.04 0.06 -0.06 12 1 -0.02 0.00 0.00 0.05 0.29 -0.11 0.07 -0.18 0.08 13 1 0.02 0.02 0.00 -0.23 0.19 0.11 0.33 0.32 -0.03 14 1 -0.26 -0.32 0.00 0.09 -0.08 -0.18 -0.15 -0.16 0.02 15 1 -0.14 0.38 0.00 0.11 0.04 0.18 0.10 -0.15 0.04 16 1 0.01 -0.02 0.00 -0.28 -0.10 -0.11 -0.23 0.29 -0.05 17 1 0.40 -0.07 0.00 0.02 0.12 -0.18 -0.04 0.06 -0.06 18 1 -0.02 0.00 0.00 -0.05 -0.29 0.11 0.07 -0.18 0.08 22 23 24 A A A Frequencies -- 1300.1621 1305.0384 1305.9415 Red. masses -- 1.2924 1.2330 1.2281 Frc consts -- 1.2872 1.2372 1.2340 IR Inten -- 3.0870 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.03 0.04 -0.03 -0.04 0.03 -0.01 2 6 0.00 0.01 -0.07 -0.03 -0.04 -0.03 0.04 -0.03 0.02 3 6 0.00 0.00 0.09 0.03 0.05 0.00 -0.04 0.03 0.04 4 6 -0.01 0.00 -0.02 -0.03 -0.04 0.03 0.04 -0.03 0.01 5 6 0.00 0.01 -0.07 0.03 0.04 0.03 -0.04 0.03 -0.02 6 6 0.00 0.00 0.09 -0.03 -0.05 0.00 0.04 -0.03 -0.04 7 1 -0.01 -0.09 -0.07 0.30 0.36 -0.01 0.02 -0.07 -0.06 8 1 -0.03 0.22 0.08 -0.19 -0.24 0.00 0.06 -0.01 -0.04 9 1 -0.01 -0.34 -0.06 -0.03 0.18 0.03 -0.11 0.23 -0.02 10 1 -0.02 0.16 0.05 0.14 -0.24 0.05 0.10 -0.37 -0.04 11 1 -0.23 0.03 0.01 0.18 -0.08 0.05 -0.42 0.04 0.02 12 1 0.47 -0.04 -0.02 -0.13 -0.02 0.04 0.28 -0.06 0.02 13 1 -0.03 0.22 0.08 0.19 0.24 0.00 -0.06 0.01 0.04 14 1 -0.01 -0.09 -0.07 -0.30 -0.36 0.01 -0.02 0.07 0.06 15 1 -0.02 0.16 0.05 -0.14 0.24 -0.05 -0.10 0.37 0.04 16 1 -0.01 -0.34 -0.06 0.03 -0.18 -0.03 0.11 -0.23 0.02 17 1 -0.23 0.03 0.01 -0.18 0.08 -0.05 0.42 -0.04 -0.02 18 1 0.47 -0.04 -0.02 0.13 0.02 -0.04 -0.28 0.06 -0.02 25 26 27 A A A Frequencies -- 1363.9683 1393.1219 1398.8992 Red. masses -- 1.3046 1.3306 1.5041 Frc consts -- 1.4300 1.5215 1.7343 IR Inten -- 0.0000 0.0109 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.07 0.01 0.00 0.08 0.02 0.02 2 6 -0.02 0.06 0.00 0.02 -0.06 0.00 -0.03 -0.05 0.02 3 6 0.04 0.05 0.00 0.05 0.06 0.00 0.07 0.08 0.00 4 6 0.07 -0.01 0.00 -0.07 0.01 0.00 -0.08 -0.02 -0.02 5 6 0.02 -0.06 0.00 0.02 -0.06 0.00 0.03 0.05 -0.02 6 6 -0.04 -0.05 0.00 0.05 0.06 0.00 -0.07 -0.08 0.00 7 1 0.23 0.28 0.00 0.01 0.01 0.00 0.08 0.12 0.00 8 1 0.11 0.14 0.00 -0.26 -0.32 0.00 0.34 0.38 0.00 9 1 -0.06 0.15 0.00 -0.14 0.37 0.00 -0.04 -0.21 -0.02 10 1 -0.13 0.34 0.00 0.02 -0.05 0.00 0.07 -0.04 0.01 11 1 -0.36 0.06 0.00 -0.05 0.00 0.00 0.10 -0.06 0.01 12 1 -0.16 0.03 0.00 0.39 -0.07 0.00 0.35 0.04 -0.01 13 1 -0.11 -0.14 0.00 -0.26 -0.32 0.00 -0.34 -0.38 0.00 14 1 -0.23 -0.28 0.00 0.01 0.01 0.00 -0.08 -0.12 0.00 15 1 0.13 -0.34 0.00 0.02 -0.05 0.00 -0.07 0.04 -0.01 16 1 0.06 -0.15 0.00 -0.14 0.37 0.00 0.04 0.21 0.02 17 1 0.36 -0.06 0.00 -0.05 0.00 0.00 -0.10 0.06 -0.01 18 1 0.16 -0.03 0.00 0.39 -0.07 0.00 -0.35 -0.04 0.01 28 29 30 A A A Frequencies -- 1400.0003 1403.3731 1404.6924 Red. masses -- 1.5172 1.4290 1.4309 Frc consts -- 1.7521 1.6582 1.6635 IR Inten -- 0.0000 3.1367 3.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.02 0.05 -0.04 0.00 -0.09 0.00 0.00 2 6 -0.05 0.09 0.01 -0.05 0.04 0.00 -0.02 0.09 0.00 3 6 0.03 -0.05 0.02 0.06 0.08 0.00 0.03 -0.02 0.00 4 6 -0.08 0.04 0.02 0.05 -0.04 0.00 -0.09 0.00 0.00 5 6 0.05 -0.09 -0.01 -0.05 0.04 0.00 -0.02 0.09 0.00 6 6 -0.03 0.05 -0.02 0.06 0.08 0.00 0.03 -0.02 0.00 7 1 -0.06 0.02 0.01 -0.32 -0.39 0.00 0.06 -0.04 -0.07 8 1 0.04 -0.15 -0.02 -0.13 -0.16 0.00 0.03 -0.02 -0.01 9 1 -0.21 0.45 0.00 0.02 -0.14 -0.01 0.09 -0.18 0.01 10 1 -0.04 0.15 0.00 0.04 -0.26 -0.06 0.19 -0.39 0.04 11 1 0.13 0.02 -0.01 -0.25 -0.02 0.06 0.43 -0.10 0.04 12 1 0.38 -0.14 0.01 -0.14 -0.01 0.01 0.19 -0.05 0.01 13 1 -0.04 0.15 0.02 -0.13 -0.16 0.00 0.03 -0.02 -0.01 14 1 0.06 -0.02 -0.01 -0.32 -0.39 0.00 0.06 -0.04 -0.07 15 1 0.04 -0.15 0.00 0.04 -0.26 -0.06 0.19 -0.39 0.04 16 1 0.21 -0.45 0.00 0.02 -0.14 -0.01 0.09 -0.18 0.01 17 1 -0.13 -0.02 0.01 -0.25 -0.02 0.06 0.43 -0.10 0.04 18 1 -0.38 0.14 -0.01 -0.14 -0.01 0.01 0.19 -0.05 0.01 31 32 33 A A A Frequencies -- 1511.0808 1511.6486 1518.0163 Red. masses -- 1.0866 1.0866 1.1004 Frc consts -- 1.4618 1.4629 1.4940 IR Inten -- 0.0000 0.0000 2.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.04 -0.03 2 6 -0.03 0.00 -0.02 -0.02 -0.02 -0.02 0.03 0.01 0.02 3 6 -0.01 -0.01 0.01 0.03 -0.02 -0.03 -0.01 0.00 0.00 4 6 0.00 -0.03 0.03 0.01 0.01 -0.01 0.01 0.04 -0.03 5 6 0.03 0.00 0.02 0.02 0.02 0.02 0.03 0.01 0.02 6 6 0.01 0.01 -0.01 -0.03 0.02 0.03 -0.01 0.00 0.00 7 1 -0.01 0.02 0.06 0.10 -0.08 -0.38 0.02 0.03 -0.02 8 1 -0.09 0.00 -0.01 0.30 -0.26 0.04 0.02 -0.01 0.00 9 1 -0.29 -0.07 0.03 -0.22 -0.13 0.03 -0.27 -0.10 0.03 10 1 -0.09 -0.04 -0.29 -0.08 -0.03 -0.25 -0.08 -0.01 -0.27 11 1 0.02 0.12 -0.37 0.00 -0.04 0.13 -0.01 -0.12 0.38 12 1 0.04 0.38 0.04 -0.08 -0.12 -0.02 -0.06 -0.40 -0.04 13 1 0.09 0.00 0.01 -0.30 0.26 -0.04 0.02 -0.01 0.00 14 1 0.01 -0.02 -0.06 -0.10 0.08 0.38 0.02 0.03 -0.02 15 1 0.09 0.04 0.29 0.08 0.03 0.25 -0.08 -0.01 -0.27 16 1 0.29 0.07 -0.03 0.22 0.13 -0.03 -0.27 -0.10 0.03 17 1 -0.02 -0.12 0.37 0.00 0.04 -0.13 -0.01 -0.12 0.38 18 1 -0.04 -0.38 -0.04 0.08 0.12 0.02 -0.06 -0.40 -0.04 34 35 36 A A A Frequencies -- 1518.7894 1522.0675 1539.2577 Red. masses -- 1.1012 1.0788 1.1007 Frc consts -- 1.4966 1.4725 1.5366 IR Inten -- 2.6338 11.1664 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.02 -0.02 0.01 0.03 -0.02 2 6 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.03 0.01 0.02 3 6 0.04 -0.03 -0.03 0.02 -0.02 -0.02 0.03 -0.02 -0.02 4 6 -0.01 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.03 0.02 5 6 0.02 0.01 0.01 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 6 6 0.04 -0.03 -0.03 0.02 -0.02 -0.02 -0.03 0.02 0.02 7 1 -0.09 0.08 0.39 -0.07 0.05 0.26 0.06 -0.05 -0.27 8 1 -0.32 0.26 -0.04 -0.21 0.17 -0.03 0.22 -0.18 0.03 9 1 -0.22 -0.09 0.02 0.31 0.12 -0.04 0.28 0.10 -0.03 10 1 -0.05 -0.05 -0.22 0.10 0.04 0.31 0.07 0.03 0.28 11 1 0.04 0.03 -0.14 -0.02 -0.08 0.24 0.01 0.07 -0.27 12 1 0.03 0.15 0.01 -0.04 -0.24 -0.03 0.05 0.28 0.03 13 1 -0.32 0.26 -0.04 -0.21 0.17 -0.03 -0.22 0.18 -0.03 14 1 -0.09 0.08 0.39 -0.07 0.05 0.26 -0.06 0.05 0.27 15 1 -0.05 -0.05 -0.22 0.10 0.04 0.31 -0.07 -0.03 -0.28 16 1 -0.22 -0.09 0.02 0.31 0.12 -0.04 -0.28 -0.10 0.03 17 1 0.04 0.03 -0.14 -0.02 -0.08 0.24 -0.01 -0.08 0.27 18 1 0.03 0.15 0.01 -0.04 -0.24 -0.03 -0.05 -0.28 -0.03 37 38 39 A A A Frequencies -- 3015.6471 3015.9945 3018.6443 Red. masses -- 1.0695 1.0694 1.0739 Frc consts -- 5.7304 5.7312 5.7657 IR Inten -- 29.3953 29.6213 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 -0.01 0.03 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 0.00 -0.03 3 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.01 0.00 0.03 4 6 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 0.01 -0.03 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 0.00 0.03 6 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.00 -0.03 7 1 -0.09 0.07 -0.05 0.06 -0.06 0.04 -0.04 0.03 -0.03 8 1 -0.02 0.01 0.44 0.01 -0.01 -0.34 -0.02 0.02 0.42 9 1 0.00 0.00 0.07 0.03 0.01 0.54 -0.02 -0.01 -0.37 10 1 0.02 0.00 -0.01 0.12 0.05 -0.06 -0.03 -0.01 0.02 11 1 0.02 0.12 0.06 0.00 0.06 0.03 -0.01 -0.05 -0.02 12 1 0.00 0.03 -0.51 0.00 0.01 -0.22 0.00 -0.02 0.41 13 1 -0.02 0.01 0.44 0.01 -0.01 -0.34 0.02 -0.02 -0.42 14 1 -0.09 0.07 -0.05 0.06 -0.06 0.04 0.04 -0.03 0.03 15 1 0.02 0.00 -0.01 0.12 0.05 -0.06 0.03 0.01 -0.02 16 1 0.00 0.00 0.07 0.03 0.01 0.54 0.02 0.01 0.37 17 1 0.02 0.12 0.06 0.00 0.06 0.03 0.01 0.05 0.02 18 1 0.00 0.03 -0.51 0.00 0.01 -0.22 0.00 0.02 -0.41 40 41 42 A A A Frequencies -- 3021.4014 3021.7308 3025.3050 Red. masses -- 1.0615 1.0615 1.0597 Frc consts -- 5.7095 5.7104 5.7145 IR Inten -- 0.0000 0.0000 70.4140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 0.00 0.00 0.00 0.02 0.01 0.03 0.02 0.01 0.02 3 6 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.02 0.01 0.01 4 6 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.02 6 6 -0.02 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.01 0.01 7 1 0.18 -0.15 0.10 -0.13 0.10 -0.07 0.21 -0.17 0.11 8 1 0.01 -0.01 -0.39 -0.01 0.01 0.26 0.01 -0.01 -0.28 9 1 0.00 0.00 0.05 0.02 0.01 0.51 -0.01 0.00 -0.30 10 1 0.02 0.01 -0.01 0.27 0.10 -0.12 -0.26 -0.10 0.11 11 1 -0.04 -0.26 -0.11 -0.02 -0.11 -0.05 0.04 0.26 0.11 12 1 0.00 -0.02 0.44 0.00 -0.01 0.18 0.00 0.01 -0.28 13 1 -0.01 0.01 0.39 0.01 -0.01 -0.26 0.01 -0.01 -0.28 14 1 -0.18 0.15 -0.10 0.13 -0.10 0.07 0.21 -0.17 0.11 15 1 -0.02 -0.01 0.01 -0.27 -0.10 0.12 -0.26 -0.10 0.11 16 1 0.00 0.00 -0.05 -0.02 -0.01 -0.51 -0.01 0.00 -0.30 17 1 0.04 0.25 0.11 0.02 0.11 0.05 0.04 0.26 0.11 18 1 0.00 0.02 -0.44 0.00 0.01 -0.18 0.00 0.01 -0.28 43 44 45 A A A Frequencies -- 3065.8239 3066.0553 3068.6574 Red. masses -- 1.0932 1.0932 1.1029 Frc consts -- 6.0539 6.0547 6.1189 IR Inten -- 122.2298 122.4934 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.04 0.03 0.00 -0.01 -0.01 2 6 -0.04 -0.01 0.03 0.01 0.00 -0.01 0.04 0.01 -0.04 3 6 -0.02 0.02 -0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.02 4 6 0.00 -0.01 -0.01 0.01 0.04 0.03 0.00 0.01 0.01 5 6 -0.04 -0.01 0.03 0.01 0.00 -0.01 -0.04 -0.01 0.04 6 6 -0.02 0.02 -0.02 -0.02 0.02 -0.02 0.01 -0.01 0.02 7 1 0.30 -0.24 0.14 0.28 -0.23 0.13 -0.17 0.14 -0.08 8 1 -0.01 0.01 0.10 -0.01 0.01 0.10 0.01 -0.01 -0.17 9 1 -0.01 0.00 -0.13 0.00 0.00 0.04 -0.02 -0.01 -0.31 10 1 0.47 0.18 -0.19 -0.15 -0.05 0.06 0.47 0.18 -0.18 11 1 0.02 0.12 0.04 -0.08 -0.50 -0.19 -0.02 -0.14 -0.05 12 1 0.00 0.00 0.03 0.00 0.01 -0.13 0.00 0.01 -0.12 13 1 -0.01 0.01 0.10 -0.01 0.01 0.10 -0.01 0.01 0.17 14 1 0.30 -0.24 0.14 0.28 -0.23 0.13 0.17 -0.14 0.08 15 1 0.47 0.18 -0.19 -0.15 -0.05 0.06 -0.47 -0.18 0.18 16 1 -0.01 0.00 -0.13 0.00 0.00 0.04 0.02 0.01 0.31 17 1 0.02 0.12 0.04 -0.08 -0.50 -0.19 0.02 0.14 0.05 18 1 0.00 0.00 0.03 0.00 0.01 -0.13 0.00 -0.01 0.12 46 47 48 A A A Frequencies -- 3068.8147 3069.6307 3077.1376 Red. masses -- 1.1026 1.0894 1.1053 Frc consts -- 6.1182 6.0480 6.1662 IR Inten -- 0.0000 0.0000 154.6778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.01 0.04 0.02 0.00 0.02 0.03 2 6 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.03 3 6 -0.03 0.02 -0.03 0.02 -0.02 0.01 0.02 -0.01 0.03 4 6 0.00 -0.03 -0.03 -0.01 -0.04 -0.02 0.00 0.02 0.03 5 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.03 6 6 0.03 -0.02 0.03 -0.02 0.02 -0.01 0.02 -0.01 0.03 7 1 -0.34 0.27 -0.16 0.27 -0.22 0.13 -0.21 0.17 -0.10 8 1 0.02 -0.01 -0.25 0.00 0.00 0.02 0.02 -0.01 -0.29 9 1 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.29 10 1 -0.09 -0.03 0.04 0.29 0.11 -0.12 0.25 0.09 -0.10 11 1 0.06 0.34 0.13 0.07 0.45 0.17 -0.04 -0.27 -0.10 12 1 0.00 -0.02 0.26 0.00 -0.01 0.10 0.00 0.02 -0.29 13 1 -0.02 0.01 0.25 0.00 0.00 -0.02 0.02 -0.01 -0.29 14 1 0.34 -0.27 0.16 -0.27 0.22 -0.13 -0.21 0.17 -0.10 15 1 0.09 0.03 -0.04 -0.29 -0.11 0.12 0.25 0.09 -0.10 16 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.29 17 1 -0.06 -0.34 -0.13 -0.07 -0.46 -0.17 -0.04 -0.27 -0.10 18 1 0.00 0.02 -0.26 0.00 0.01 -0.10 0.00 0.02 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 421.52837 421.73654 739.18838 X 0.99998 0.00691 -0.00001 Y -0.00691 0.99998 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20548 0.20537 0.11717 Rotational constants (GHZ): 4.28142 4.27931 2.44152 Zero-point vibrational energy 449228.9 (Joules/Mol) 107.36829 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 324.02 332.04 543.26 615.69 620.45 (Kelvin) 751.49 1150.90 1152.49 1163.41 1249.04 1254.03 1333.80 1334.50 1497.14 1500.53 1511.43 1556.91 1589.37 1640.92 1719.60 1868.96 1870.64 1877.66 1878.96 1962.44 2004.39 2012.70 2014.29 2019.14 2021.04 2174.11 2174.92 2184.08 2185.20 2189.91 2214.65 4338.84 4339.34 4343.15 4347.12 4347.59 4352.73 4411.03 4411.36 4415.11 4415.33 4416.51 4427.31 Zero-point correction= 0.171102 (Hartree/Particle) Thermal correction to Energy= 0.176825 Thermal correction to Enthalpy= 0.177769 Thermal correction to Gibbs Free Energy= 0.142294 Sum of electronic and zero-point Energies= -235.709301 Sum of electronic and thermal Energies= -235.703578 Sum of electronic and thermal Enthalpies= -235.702634 Sum of electronic and thermal Free Energies= -235.738108 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.959 22.714 74.663 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.377 Vibrational 109.182 16.752 9.084 Vibration 1 0.650 1.803 1.917 Vibration 2 0.652 1.794 1.873 Vibration 3 0.748 1.518 1.049 Vibration 4 0.789 1.409 0.865 Vibration 5 0.792 1.402 0.855 Vibration 6 0.877 1.201 0.605 Q Log10(Q) Ln(Q) Total Bot 0.354181D-65 -65.450775 -150.705980 Total V=0 0.178088D+14 13.250634 30.510713 Vib (Bot) 0.900461D-78 -78.045535 -179.706486 Vib (Bot) 1 0.876403D+00 -0.057296 -0.131930 Vib (Bot) 2 0.853171D+00 -0.068964 -0.158796 Vib (Bot) 3 0.479654D+00 -0.319072 -0.734690 Vib (Bot) 4 0.407831D+00 -0.389520 -0.896902 Vib (Bot) 5 0.403660D+00 -0.393984 -0.907182 Vib (Bot) 6 0.308384D+00 -0.510908 -1.176410 Vib (V=0) 0.452767D+01 0.655874 1.510206 Vib (V=0) 1 0.150900D+01 0.178689 0.411447 Vib (V=0) 2 0.148889D+01 0.172862 0.398030 Vib (V=0) 3 0.119287D+01 0.076593 0.176362 Vib (V=0) 4 0.114523D+01 0.058894 0.135608 Vib (V=0) 5 0.114261D+01 0.057896 0.133311 Vib (V=0) 6 0.108745D+01 0.036410 0.083838 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.129765D+06 5.113158 11.773481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015215 -0.000009988 -0.000045524 2 6 -0.000055388 0.000013943 -0.000019116 3 6 0.000134279 -0.000058716 -0.000128411 4 6 -0.000014780 0.000009645 0.000043942 5 6 0.000056307 -0.000014200 0.000020122 6 6 -0.000135270 0.000059575 0.000128895 7 1 -0.000018396 0.000001648 -0.000014370 8 1 -0.000012368 0.000014010 -0.000033584 9 1 0.000019082 -0.000010851 0.000044696 10 1 0.000051205 -0.000008659 0.000009243 11 1 0.000011612 0.000001007 0.000017826 12 1 -0.000020976 0.000027430 -0.000009920 13 1 0.000012321 -0.000014160 0.000033534 14 1 0.000018316 -0.000001670 0.000014289 15 1 -0.000051455 0.000008829 -0.000009342 16 1 -0.000018884 0.000010960 -0.000044755 17 1 -0.000011762 -0.000001051 -0.000017628 18 1 0.000020940 -0.000027752 0.000010101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135270 RMS 0.000044427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138268 RMS 0.000028477 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 --- 0.00409 0.00426 0.00497 0.01474 0.01490 Eigenvalues --- 0.03326 0.03854 0.03874 0.03997 0.04008 Eigenvalues --- 0.04098 0.04120 0.04937 0.04966 0.05273 Eigenvalues --- 0.06280 0.06304 0.06320 0.06990 0.07395 Eigenvalues --- 0.07401 0.07791 0.08125 0.08160 0.09896 Eigenvalues --- 0.11100 0.11130 0.18586 0.18644 0.22433 Eigenvalues --- 0.24536 0.24916 0.25068 0.27633 0.27727 Eigenvalues --- 0.29098 0.32378 0.32385 0.32446 0.32451 Eigenvalues --- 0.32536 0.32800 0.33355 0.33359 0.33375 Eigenvalues --- 0.33595 0.33605 0.34056 Angle between quadratic step and forces= 64.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036099 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90478 -0.00005 0.00000 -0.00011 -0.00011 2.90467 R2 2.90497 -0.00009 0.00000 -0.00032 -0.00032 2.90465 R3 2.07435 0.00002 0.00000 0.00006 0.00006 2.07441 R4 2.07958 -0.00003 0.00000 -0.00008 -0.00008 2.07950 R5 2.90463 0.00014 0.00000 0.00042 0.00042 2.90505 R6 2.07439 0.00003 0.00000 0.00006 0.00006 2.07445 R7 2.07955 -0.00001 0.00000 -0.00002 -0.00002 2.07953 R8 2.90496 -0.00009 0.00000 -0.00031 -0.00031 2.90465 R9 2.07961 -0.00001 0.00000 -0.00004 -0.00004 2.07956 R10 2.07436 0.00001 0.00000 0.00007 0.00007 2.07443 R11 2.90478 -0.00005 0.00000 -0.00011 -0.00011 2.90467 R12 2.07435 0.00002 0.00000 0.00006 0.00006 2.07441 R13 2.07958 -0.00003 0.00000 -0.00008 -0.00008 2.07950 R14 2.90463 0.00014 0.00000 0.00043 0.00043 2.90505 R15 2.07955 -0.00001 0.00000 -0.00002 -0.00002 2.07953 R16 2.07439 0.00003 0.00000 0.00006 0.00006 2.07445 R17 2.07436 0.00001 0.00000 0.00007 0.00007 2.07443 R18 2.07961 -0.00001 0.00000 -0.00004 -0.00004 2.07956 A1 1.94639 -0.00002 0.00000 -0.00032 -0.00032 1.94608 A2 1.92430 0.00001 0.00000 0.00015 0.00015 1.92445 A3 1.90414 0.00001 0.00000 0.00006 0.00006 1.90420 A4 1.92441 0.00001 0.00000 0.00000 0.00000 1.92441 A5 1.90420 0.00000 0.00000 -0.00007 -0.00007 1.90414 A6 1.85807 0.00000 0.00000 0.00019 0.00019 1.85827 A7 1.94586 -0.00001 0.00000 -0.00020 -0.00020 1.94565 A8 1.92439 -0.00001 0.00000 0.00017 0.00017 1.92456 A9 1.90472 -0.00002 0.00000 -0.00040 -0.00040 1.90432 A10 1.92423 0.00004 0.00000 0.00045 0.00045 1.92468 A11 1.90440 0.00002 0.00000 0.00009 0.00009 1.90448 A12 1.85796 -0.00001 0.00000 -0.00010 -0.00010 1.85787 A13 1.94597 0.00003 0.00000 0.00015 0.00015 1.94612 A14 1.90412 0.00001 0.00000 0.00017 0.00017 1.90430 A15 1.92444 0.00000 0.00000 -0.00001 -0.00001 1.92443 A16 1.90443 0.00000 0.00000 0.00015 0.00015 1.90458 A17 1.92447 -0.00004 0.00000 -0.00021 -0.00021 1.92427 A18 1.85811 -0.00001 0.00000 -0.00027 -0.00027 1.85784 A19 1.94639 -0.00002 0.00000 -0.00031 -0.00031 1.94608 A20 1.92441 0.00001 0.00000 -0.00001 -0.00001 1.92441 A21 1.90421 0.00000 0.00000 -0.00007 -0.00007 1.90414 A22 1.92430 0.00001 0.00000 0.00015 0.00015 1.92445 A23 1.90413 0.00001 0.00000 0.00007 0.00007 1.90420 A24 1.85808 0.00000 0.00000 0.00019 0.00019 1.85827 A25 1.94586 -0.00001 0.00000 -0.00021 -0.00021 1.94565 A26 1.90472 -0.00002 0.00000 -0.00040 -0.00040 1.90432 A27 1.92439 -0.00001 0.00000 0.00017 0.00017 1.92456 A28 1.90440 0.00002 0.00000 0.00009 0.00009 1.90448 A29 1.92423 0.00004 0.00000 0.00045 0.00045 1.92468 A30 1.85796 -0.00001 0.00000 -0.00010 -0.00010 1.85787 A31 1.94597 0.00003 0.00000 0.00015 0.00015 1.94612 A32 1.92447 -0.00004 0.00000 -0.00021 -0.00021 1.92427 A33 1.90443 0.00000 0.00000 0.00015 0.00015 1.90458 A34 1.92444 0.00000 0.00000 -0.00001 -0.00001 1.92443 A35 1.90412 0.00001 0.00000 0.00017 0.00017 1.90430 A36 1.85811 -0.00001 0.00000 -0.00027 -0.00027 1.85784 D1 0.95384 -0.00002 0.00000 0.00019 0.00019 0.95403 D2 3.09724 0.00001 0.00000 0.00074 0.00074 3.09798 D3 -1.15106 -0.00002 0.00000 0.00048 0.00048 -1.15057 D4 3.09778 -0.00002 0.00000 0.00008 0.00008 3.09786 D5 -1.04201 0.00001 0.00000 0.00063 0.00063 -1.04138 D6 0.99289 -0.00002 0.00000 0.00037 0.00037 0.99326 D7 -1.15077 0.00000 0.00000 0.00043 0.00043 -1.15034 D8 0.99263 0.00003 0.00000 0.00098 0.00098 0.99361 D9 3.02752 0.00000 0.00000 0.00073 0.00073 3.02825 D10 -0.95390 -0.00001 0.00000 -0.00039 -0.00039 -0.95429 D11 -3.09771 -0.00001 0.00000 -0.00034 -0.00034 -3.09805 D12 1.15053 0.00002 0.00000 0.00002 0.00002 1.15055 D13 -3.09778 -0.00001 0.00000 -0.00037 -0.00037 -3.09814 D14 1.04160 -0.00001 0.00000 -0.00031 -0.00031 1.04129 D15 -0.99335 0.00002 0.00000 0.00005 0.00005 -0.99330 D16 1.15067 -0.00002 0.00000 -0.00056 -0.00056 1.15011 D17 -0.99314 -0.00002 0.00000 -0.00051 -0.00051 -0.99364 D18 -3.02809 0.00001 0.00000 -0.00015 -0.00015 -3.02823 D19 -0.95360 -0.00002 0.00000 -0.00045 -0.00045 -0.95405 D20 1.15101 0.00001 0.00000 -0.00006 -0.00006 1.15095 D21 -3.09743 0.00001 0.00000 -0.00029 -0.00029 -3.09772 D22 -3.09709 -0.00002 0.00000 -0.00084 -0.00084 -3.09793 D23 -0.99248 0.00001 0.00000 -0.00045 -0.00045 -0.99293 D24 1.04226 0.00001 0.00000 -0.00068 -0.00068 1.04159 D25 1.15148 -0.00004 0.00000 -0.00103 -0.00103 1.15045 D26 -3.02709 -0.00001 0.00000 -0.00064 -0.00064 -3.02773 D27 -0.99235 -0.00001 0.00000 -0.00087 -0.00087 -0.99321 D28 0.95390 0.00001 0.00000 0.00039 0.00039 0.95429 D29 3.09777 0.00001 0.00000 0.00037 0.00037 3.09814 D30 -1.15067 0.00002 0.00000 0.00056 0.00056 -1.15011 D31 -1.15053 -0.00002 0.00000 -0.00002 -0.00002 -1.15055 D32 0.99334 -0.00002 0.00000 -0.00004 -0.00004 0.99330 D33 3.02808 -0.00001 0.00000 0.00015 0.00015 3.02823 D34 3.09770 0.00001 0.00000 0.00034 0.00034 3.09805 D35 -1.04160 0.00001 0.00000 0.00032 0.00032 -1.04129 D36 0.99314 0.00002 0.00000 0.00051 0.00051 0.99364 D37 -0.95383 0.00002 0.00000 -0.00019 -0.00019 -0.95403 D38 1.15106 0.00002 0.00000 -0.00048 -0.00048 1.15057 D39 -3.09724 -0.00001 0.00000 -0.00074 -0.00074 -3.09798 D40 -3.09778 0.00002 0.00000 -0.00008 -0.00008 -3.09786 D41 -0.99289 0.00002 0.00000 -0.00037 -0.00037 -0.99326 D42 1.04200 -0.00001 0.00000 -0.00062 -0.00062 1.04138 D43 1.15078 0.00000 0.00000 -0.00044 -0.00044 1.15034 D44 -3.02752 0.00000 0.00000 -0.00073 -0.00073 -3.02825 D45 -0.99263 -0.00003 0.00000 -0.00098 -0.00098 -0.99361 D46 0.95360 0.00002 0.00000 0.00045 0.00045 0.95405 D47 3.09742 -0.00001 0.00000 0.00029 0.00029 3.09772 D48 -1.15101 -0.00001 0.00000 0.00006 0.00006 -1.15095 D49 -1.15148 0.00004 0.00000 0.00103 0.00103 -1.15045 D50 0.99234 0.00001 0.00000 0.00087 0.00087 0.99321 D51 3.02709 0.00001 0.00000 0.00064 0.00064 3.02773 D52 3.09709 0.00002 0.00000 0.00084 0.00084 3.09793 D53 -1.04227 -0.00001 0.00000 0.00068 0.00068 -1.04159 D54 0.99248 -0.00001 0.00000 0.00045 0.00045 0.99293 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.726173D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5372 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5371 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5371 -DE/DX = -0.0001 ! ! R12 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1005 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5371 -DE/DX = 0.0001 ! ! R15 R(5,9) 1.1004 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0977 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0977 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5202 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.2542 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0989 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.2607 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.1029 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4893 -DE/DX = 0.0 ! ! A8 A(1,2,15) 110.2595 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.1324 -DE/DX = 0.0 ! ! A10 A(3,2,15) 110.2501 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.1139 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.4535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4959 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.0981 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2622 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1159 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.2642 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.4618 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5202 -DE/DX = 0.0 ! ! A20 A(3,4,11) 110.2608 -DE/DX = 0.0 ! ! A21 A(3,4,12) 109.1029 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.254 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.0989 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.4599 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4894 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1323 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.2594 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1138 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.2502 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.4535 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4958 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2642 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1158 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.2622 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.0982 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4619 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.6507 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 177.4585 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.9507 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 177.4897 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -59.7025 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 56.8883 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -65.9344 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) 56.8733 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 173.4642 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -54.6543 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -177.4854 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 65.9206 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -177.4896 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 59.6793 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) -56.9147 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 65.9285 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -56.9026 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) -173.4966 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -54.6372 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 65.9482 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -177.4695 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -177.4503 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) -56.865 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 59.7173 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 65.9751 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) -173.4396 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -56.8572 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 54.6542 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 177.4893 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -65.9286 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) -65.9207 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) 56.9144 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) 173.4965 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) 177.4854 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -59.6795 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 56.9026 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -54.6506 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 65.9507 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -177.4586 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -177.4896 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) -56.8883 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 59.7024 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 65.9346 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) -173.4641 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -56.8734 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 54.6371 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 177.4693 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) -65.9481 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -65.9751 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) 56.8572 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) 173.4397 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 177.4503 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) -59.7175 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 12:31:03 2017.