Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200919/Gau-10710.inp" -scrdir="/scratch/webmo-13362/200919/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10711. 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 22-Jan-2018 ****************************************** -------------------------------------------- #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; ----- C5H10 ----- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 5 D9 0 H 2 B12 1 A11 5 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53438 B2 1.56136 B3 1.53438 B4 1.53894 B5 1.11621 B6 1.11621 B7 1.11601 B8 1.11667 B9 1.11607 B10 1.11643 B11 1.11643 B12 1.11607 B13 1.11601 B14 1.11667 A1 101.09655 A2 101.09655 A3 104.82969 A4 113.22897 A5 110.67873 A6 112.46904 A7 108.96271 A8 112.54047 A9 111.56592 A10 109.92988 A11 112.9076 A12 112.46904 A13 108.96271 D1 -46.685 D2 37.91021 D3 106.84263 D4 -138.03349 D5 160.91891 D6 -79.40697 D7 -167.4069 D8 70.12478 D9 -80.09489 D10 158.37203 D11 160.91891 D12 -79.40697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 estimate D2E/DX2 ! ! R2 R(1,5) 1.5389 estimate D2E/DX2 ! ! R3 R(1,14) 1.116 estimate D2E/DX2 ! ! R4 R(1,15) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5614 estimate D2E/DX2 ! ! R6 R(2,12) 1.1164 estimate D2E/DX2 ! ! R7 R(2,13) 1.1161 estimate D2E/DX2 ! ! R8 R(3,4) 1.5344 estimate D2E/DX2 ! ! R9 R(3,10) 1.1161 estimate D2E/DX2 ! ! R10 R(3,11) 1.1164 estimate D2E/DX2 ! ! R11 R(4,5) 1.5389 estimate D2E/DX2 ! ! R12 R(4,8) 1.116 estimate D2E/DX2 ! ! R13 R(4,9) 1.1167 estimate D2E/DX2 ! ! R14 R(5,6) 1.1162 estimate D2E/DX2 ! ! R15 R(5,7) 1.1162 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.8297 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.469 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.9627 estimate D2E/DX2 ! ! A4 A(5,1,14) 112.8814 estimate D2E/DX2 ! ! A5 A(5,1,15) 109.6567 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.9667 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.0965 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.9299 estimate D2E/DX2 ! ! A9 A(1,2,13) 112.9076 estimate D2E/DX2 ! ! A10 A(3,2,12) 111.5659 estimate D2E/DX2 ! ! A11 A(3,2,13) 112.5405 estimate D2E/DX2 ! ! A12 A(12,2,13) 108.6757 estimate D2E/DX2 ! ! A13 A(2,3,4) 101.0965 estimate D2E/DX2 ! ! A14 A(2,3,10) 112.5405 estimate D2E/DX2 ! ! A15 A(2,3,11) 111.5659 estimate D2E/DX2 ! ! A16 A(4,3,10) 112.9076 estimate D2E/DX2 ! ! A17 A(4,3,11) 109.9299 estimate D2E/DX2 ! ! A18 A(10,3,11) 108.6757 estimate D2E/DX2 ! ! A19 A(3,4,5) 104.8297 estimate D2E/DX2 ! ! A20 A(3,4,8) 112.469 estimate D2E/DX2 ! ! A21 A(3,4,9) 108.9627 estimate D2E/DX2 ! ! A22 A(5,4,8) 112.8814 estimate D2E/DX2 ! ! A23 A(5,4,9) 109.6567 estimate D2E/DX2 ! ! A24 A(8,4,9) 107.9667 estimate D2E/DX2 ! ! A25 A(1,5,4) 106.1565 estimate D2E/DX2 ! ! A26 A(1,5,6) 110.6787 estimate D2E/DX2 ! ! A27 A(1,5,7) 113.229 estimate D2E/DX2 ! ! A28 A(4,5,6) 113.229 estimate D2E/DX2 ! ! A29 A(4,5,7) 110.6787 estimate D2E/DX2 ! ! A30 A(6,5,7) 103.0468 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 37.9102 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -80.0949 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 158.372 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 160.9189 estimate D2E/DX2 ! ! D5 D(14,1,2,12) 42.9138 estimate D2E/DX2 ! ! D6 D(14,1,2,13) -78.6193 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -79.407 estimate D2E/DX2 ! ! D8 D(15,1,2,12) 162.5879 estimate D2E/DX2 ! ! D9 D(15,1,2,13) 41.0549 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -14.7866 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -138.0335 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 106.8426 estimate D2E/DX2 ! ! D13 D(14,1,5,4) -137.5288 estimate D2E/DX2 ! ! D14 D(14,1,5,6) 99.2243 estimate D2E/DX2 ! ! D15 D(14,1,5,7) -15.8995 estimate D2E/DX2 ! ! D16 D(15,1,5,4) 102.0549 estimate D2E/DX2 ! ! D17 D(15,1,5,6) -21.1919 estimate D2E/DX2 ! ! D18 D(15,1,5,7) -136.3158 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -46.685 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -167.4069 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 70.1248 estimate D2E/DX2 ! ! D22 D(12,2,3,4) 70.1248 estimate D2E/DX2 ! ! D23 D(12,2,3,10) -50.5971 estimate D2E/DX2 ! ! D24 D(12,2,3,11) -173.0654 estimate D2E/DX2 ! ! D25 D(13,2,3,4) -167.4069 estimate D2E/DX2 ! ! D26 D(13,2,3,10) 71.8712 estimate D2E/DX2 ! ! D27 D(13,2,3,11) -50.5971 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 37.9102 estimate D2E/DX2 ! ! D29 D(2,3,4,8) 160.9189 estimate D2E/DX2 ! ! D30 D(2,3,4,9) -79.407 estimate D2E/DX2 ! ! D31 D(10,3,4,5) 158.372 estimate D2E/DX2 ! ! D32 D(10,3,4,8) -78.6193 estimate D2E/DX2 ! ! D33 D(10,3,4,9) 41.0549 estimate D2E/DX2 ! ! D34 D(11,3,4,5) -80.0949 estimate D2E/DX2 ! ! D35 D(11,3,4,8) 42.9138 estimate D2E/DX2 ! ! D36 D(11,3,4,9) 162.5879 estimate D2E/DX2 ! ! D37 D(3,4,5,1) -14.7866 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 106.8426 estimate D2E/DX2 ! ! D39 D(3,4,5,7) -138.0335 estimate D2E/DX2 ! ! D40 D(8,4,5,1) -137.5288 estimate D2E/DX2 ! ! D41 D(8,4,5,6) -15.8995 estimate D2E/DX2 ! ! D42 D(8,4,5,7) 99.2243 estimate D2E/DX2 ! ! D43 D(9,4,5,1) 102.0549 estimate D2E/DX2 ! ! D44 D(9,4,5,6) -136.3158 estimate D2E/DX2 ! ! D45 D(9,4,5,7) -21.1919 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 1.534381 3 6 0 1.532167 0.000000 1.834884 4 6 0 2.020755 -1.095533 0.878112 5 6 0 1.173743 -0.914070 -0.393887 6 1 0 1.746636 -0.475124 -1.245380 7 1 0 0.846300 -1.903372 -0.793863 8 1 0 3.117546 -1.032306 0.681788 9 1 0 1.808921 -2.093929 1.331200 10 1 0 1.758378 -0.224745 2.904436 11 1 0 2.002797 0.976427 1.567479 12 1 0 -0.492823 -0.926666 1.914937 13 1 0 -0.521187 0.886149 1.968808 14 1 0 -0.974631 -0.337136 -0.426523 15 1 0 0.194139 1.038073 -0.362866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534381 0.000000 3 C 2.390467 1.561357 0.000000 4 C 2.460635 2.390467 1.534381 0.000000 5 C 1.538942 2.435449 2.435449 1.538942 0.000000 6 H 2.197146 3.317160 3.124062 2.229185 1.116208 7 H 2.229185 3.124062 3.317160 2.197146 1.116208 8 H 3.354039 3.392884 2.215561 1.116015 2.224731 9 H 3.070639 2.774530 2.171366 1.116672 2.184364 10 H 3.402668 2.240414 1.116075 2.221059 3.419927 11 H 2.724261 2.228385 1.116426 2.183705 2.847502 12 H 2.183705 1.116426 2.228385 2.724261 2.847502 13 H 2.221059 1.116075 2.240414 3.402668 3.419927 14 H 1.116015 2.215561 3.392884 3.354039 2.224731 15 H 1.116672 2.171366 2.774530 3.070639 2.184364 6 7 8 9 10 6 H 0.000000 7 H 1.747674 0.000000 8 H 2.429778 2.845147 0.000000 9 H 3.043546 2.340693 1.805901 0.000000 10 H 4.157379 4.162582 2.727573 2.443660 0.000000 11 H 3.175657 3.899573 2.462137 3.085531 1.813837 12 H 3.899573 3.175657 3.816618 2.645992 2.557286 13 H 4.162582 4.157379 4.310135 3.836249 2.702943 14 H 2.845147 2.429778 4.296222 3.731498 4.310135 15 H 2.340693 3.043546 3.731498 3.909835 3.836249 11 12 13 14 15 11 H 0.000000 12 H 3.157627 0.000000 13 H 2.557286 1.813837 0.000000 14 H 3.816618 2.462137 2.727573 0.000000 15 H 2.645992 3.085531 2.443660 1.805901 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596596 -1.075990 0.363454 2 6 0 0.000000 -0.780679 -1.019003 3 6 0 0.000000 0.780679 -1.019003 4 6 0 -0.596596 1.075990 0.363454 5 6 0 0.000000 0.000000 1.287933 6 1 0 0.777783 0.398301 1.982431 7 1 0 -0.777783 -0.398301 1.982431 8 1 0 -0.378570 2.114490 0.709102 9 1 0 -1.705600 0.955318 0.313386 10 1 0 -0.604961 1.208510 -1.853632 11 1 0 1.036371 1.191045 -1.081796 12 1 0 -1.036371 -1.191045 -1.081796 13 1 0 0.604961 -1.208510 -1.853632 14 1 0 0.378570 -2.114490 0.709102 15 1 0 1.705600 -0.955318 0.313386 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4833864 6.4622711 3.7974942 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 49 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9583561633 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 95 RedAO= T EigKep= 2.79D-03 NBF= 49 46 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 49 46 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=15657475. 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) = -196.552661149 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17910 -10.17892 -10.17669 -10.17667 -10.17556 Alpha occ. eigenvalues -- -0.82530 -0.69707 -0.69340 -0.56105 -0.54698 Alpha occ. eigenvalues -- -0.46905 -0.46872 -0.40635 -0.40286 -0.33171 Alpha occ. eigenvalues -- -0.33167 -0.32689 -0.32441 -0.31592 -0.30333 Alpha virt. eigenvalues -- 0.08191 0.09355 0.14294 0.14498 0.16048 Alpha virt. eigenvalues -- 0.17368 0.17559 0.18490 0.19177 0.19289 Alpha virt. eigenvalues -- 0.21383 0.24116 0.25631 0.30453 0.30752 Alpha virt. eigenvalues -- 0.52387 0.53790 0.55390 0.58052 0.58594 Alpha virt. eigenvalues -- 0.59578 0.65382 0.66096 0.67275 0.67533 Alpha virt. eigenvalues -- 0.73011 0.75060 0.81473 0.82883 0.84274 Alpha virt. eigenvalues -- 0.85120 0.85880 0.88445 0.89690 0.91972 Alpha virt. eigenvalues -- 0.92238 0.93406 0.95352 0.95877 1.02764 Alpha virt. eigenvalues -- 1.21023 1.31403 1.33744 1.37422 1.54626 Alpha virt. eigenvalues -- 1.62512 1.66579 1.79586 1.79937 1.81390 Alpha virt. eigenvalues -- 1.85247 1.94376 1.96529 2.00191 2.00500 Alpha virt. eigenvalues -- 2.05282 2.05336 2.07733 2.16912 2.23698 Alpha virt. eigenvalues -- 2.25514 2.36820 2.38595 2.41055 2.49333 Alpha virt. eigenvalues -- 2.51134 2.62576 2.62902 2.65179 2.83655 Alpha virt. eigenvalues -- 4.14704 4.25853 4.27047 4.54124 4.61932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017733 0.387402 -0.068963 -0.072698 0.378298 -0.033715 2 C 0.387402 5.029834 0.371617 -0.068963 -0.074204 0.004086 3 C -0.068963 0.371617 5.029834 0.387402 -0.074204 0.002417 4 C -0.072698 -0.068963 0.387402 5.017733 0.378298 -0.032775 5 C 0.378298 -0.074204 -0.074204 0.378298 5.041207 0.372776 6 H -0.033715 0.004086 0.002417 -0.032775 0.372776 0.607252 7 H -0.032775 0.002417 0.004086 -0.033715 0.372776 -0.041342 8 H 0.005017 0.005535 -0.031428 0.368685 -0.032969 -0.007706 9 H 0.000845 -0.000890 -0.040379 0.376191 -0.037355 0.004588 10 H 0.005324 -0.029897 0.366613 -0.031008 0.005710 -0.000119 11 H -0.002426 -0.036000 0.374409 -0.040117 -0.001201 0.000815 12 H -0.040117 0.374409 -0.036000 -0.002426 -0.001201 -0.000063 13 H -0.031008 0.366613 -0.029897 0.005324 0.005710 -0.000180 14 H 0.368685 -0.031428 0.005535 0.005017 -0.032969 0.003254 15 H 0.376191 -0.040379 -0.000890 0.000845 -0.037355 -0.010073 7 8 9 10 11 12 1 C -0.032775 0.005017 0.000845 0.005324 -0.002426 -0.040117 2 C 0.002417 0.005535 -0.000890 -0.029897 -0.036000 0.374409 3 C 0.004086 -0.031428 -0.040379 0.366613 0.374409 -0.036000 4 C -0.033715 0.368685 0.376191 -0.031008 -0.040117 -0.002426 5 C 0.372776 -0.032969 -0.037355 0.005710 -0.001201 -0.001201 6 H -0.041342 -0.007706 0.004588 -0.000119 0.000815 -0.000063 7 H 0.607252 0.003254 -0.010073 -0.000180 -0.000063 0.000815 8 H 0.003254 0.600376 -0.034351 0.001208 -0.005899 -0.000020 9 H -0.010073 -0.034351 0.608077 -0.006246 0.005384 0.003091 10 H -0.000180 0.001208 -0.006246 0.598820 -0.034601 -0.004013 11 H -0.000063 -0.005899 0.005384 -0.034601 0.605510 0.004554 12 H 0.000815 -0.000020 0.003091 -0.004013 0.004554 0.605510 13 H -0.000119 -0.000184 -0.000084 0.000522 -0.004013 -0.034601 14 H -0.007706 -0.000109 -0.000118 -0.000184 -0.000020 -0.005899 15 H 0.004588 -0.000118 -0.000075 -0.000084 0.003091 0.005384 13 14 15 1 C -0.031008 0.368685 0.376191 2 C 0.366613 -0.031428 -0.040379 3 C -0.029897 0.005535 -0.000890 4 C 0.005324 0.005017 0.000845 5 C 0.005710 -0.032969 -0.037355 6 H -0.000180 0.003254 -0.010073 7 H -0.000119 -0.007706 0.004588 8 H -0.000184 -0.000109 -0.000118 9 H -0.000084 -0.000118 -0.000075 10 H 0.000522 -0.000184 -0.000084 11 H -0.004013 -0.000020 0.003091 12 H -0.034601 -0.005899 0.005384 13 H 0.598820 0.001208 -0.006246 14 H 0.001208 0.600376 -0.034351 15 H -0.006246 -0.034351 0.608077 Mulliken charges: 1 1 C -0.257793 2 C -0.260151 3 C -0.260151 4 C -0.257793 5 C -0.263316 6 H 0.130783 7 H 0.130783 8 H 0.128710 9 H 0.131395 10 H 0.128135 11 H 0.130579 12 H 0.130579 13 H 0.128135 14 H 0.128710 15 H 0.131395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002312 2 C -0.001438 3 C -0.001438 4 C 0.002312 5 C -0.001749 Electronic spatial extent (au): = 412.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0088 Tot= 0.0088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6969 YY= -33.5334 ZZ= -33.7310 XY= 0.5154 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6235 YY= -0.2129 ZZ= -0.4106 XY= 0.5154 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0258 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2803 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4458 XYZ= 0.7877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.3739 YYYY= -220.8645 ZZZZ= -244.9763 XXXY= 28.4988 XXXZ= 0.0000 YYYX= 29.6761 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.1948 XXZZ= -56.7181 YYZZ= -77.6506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.9696 N-N= 1.869583561633D+02 E-N=-8.276498671838D+02 KE= 1.943531681080D+02 Symmetry A KE= 1.144389834877D+02 Symmetry B KE= 7.991418462039D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016166305 0.006479920 -0.007810667 2 6 0.002578585 0.012777731 0.007303925 3 6 -0.006532641 -0.003911795 0.012856488 4 6 0.016736387 -0.007758178 0.004904012 5 6 0.005257117 -0.011787708 -0.026804283 6 1 -0.003246031 -0.002172729 0.011571115 7 1 -0.000336998 0.010206733 0.006697552 8 1 -0.012006667 -0.003076626 0.002476880 9 1 0.004597032 0.010235630 -0.004698008 10 1 -0.000600739 0.004239730 -0.011902357 11 1 -0.008200928 -0.008393917 0.004252757 12 1 0.007510000 0.009943143 -0.000729944 13 1 0.003759550 -0.011322536 -0.004203363 14 1 0.010898941 0.005560411 0.003171045 15 1 -0.004247302 -0.011019809 0.002914850 ------------------------------------------------------------------- Cartesian Forces: Max 0.026804283 RMS 0.008951282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012413072 RMS 0.004555392 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00301 0.00514 0.02000 0.02020 0.04088 Eigenvalues --- 0.04274 0.04553 0.04675 0.05050 0.05124 Eigenvalues --- 0.05504 0.05716 0.06321 0.06435 0.06474 Eigenvalues --- 0.07010 0.07031 0.07385 0.08550 0.08626 Eigenvalues --- 0.10825 0.11305 0.19794 0.20379 0.25310 Eigenvalues --- 0.26795 0.27206 0.28656 0.28753 0.31904 Eigenvalues --- 0.31904 0.31929 0.31929 0.31952 0.31952 Eigenvalues --- 0.31965 0.31965 0.31971 0.31971 RFO step: Lambda=-8.09616149D-03 EMin= 3.01193958D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02939638 RMS(Int)= 0.00063931 Iteration 2 RMS(Cart)= 0.00071816 RMS(Int)= 0.00029340 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00029340 ClnCor: largest displacement from symmetrization is 8.17D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89956 0.00381 0.00000 0.01436 0.01445 2.91401 R2 2.90818 0.00746 0.00000 0.02600 0.02602 2.93420 R3 2.10896 -0.01241 0.00000 -0.03787 -0.03787 2.07110 R4 2.11020 -0.01193 0.00000 -0.03645 -0.03645 2.07375 R5 2.95054 -0.00920 0.00000 -0.03812 -0.03835 2.91219 R6 2.10974 -0.01182 0.00000 -0.03610 -0.03610 2.07364 R7 2.10908 -0.01238 0.00000 -0.03777 -0.03777 2.07130 R8 2.89956 0.00381 0.00000 0.01436 0.01445 2.91401 R9 2.10908 -0.01238 0.00000 -0.03777 -0.03777 2.07130 R10 2.10974 -0.01182 0.00000 -0.03610 -0.03610 2.07364 R11 2.90818 0.00746 0.00000 0.02600 0.02602 2.93420 R12 2.10896 -0.01241 0.00000 -0.03787 -0.03787 2.07110 R13 2.11020 -0.01193 0.00000 -0.03645 -0.03645 2.07375 R14 2.10933 -0.01135 0.00000 -0.03464 -0.03464 2.07469 R15 2.10933 -0.01135 0.00000 -0.03464 -0.03464 2.07469 A1 1.82962 -0.00171 0.00000 0.00695 0.00640 1.83602 A2 1.96296 0.00271 0.00000 0.01430 0.01420 1.97715 A3 1.90176 -0.00088 0.00000 -0.00453 -0.00423 1.89753 A4 1.97015 0.00030 0.00000 0.00555 0.00568 1.97583 A5 1.91387 0.00117 0.00000 -0.00007 -0.00009 1.91378 A6 1.88437 -0.00158 0.00000 -0.02171 -0.02173 1.86264 A7 1.76447 0.00362 0.00000 0.03029 0.02930 1.79377 A8 1.91864 0.00052 0.00000 0.00628 0.00702 1.92566 A9 1.97061 -0.00071 0.00000 0.01018 0.00951 1.98012 A10 1.94719 -0.00408 0.00000 -0.04860 -0.04857 1.89863 A11 1.96420 0.00082 0.00000 0.02041 0.02007 1.98427 A12 1.89675 -0.00011 0.00000 -0.01682 -0.01693 1.87982 A13 1.76447 0.00362 0.00000 0.03029 0.02930 1.79377 A14 1.96420 0.00082 0.00000 0.02041 0.02007 1.98427 A15 1.94719 -0.00408 0.00000 -0.04860 -0.04857 1.89863 A16 1.97061 -0.00071 0.00000 0.01018 0.00951 1.98012 A17 1.91864 0.00052 0.00000 0.00628 0.00702 1.92566 A18 1.89675 -0.00011 0.00000 -0.01682 -0.01693 1.87982 A19 1.82962 -0.00171 0.00000 0.00695 0.00640 1.83602 A20 1.96296 0.00271 0.00000 0.01430 0.01420 1.97715 A21 1.90176 -0.00088 0.00000 -0.00453 -0.00423 1.89753 A22 1.97015 0.00030 0.00000 0.00555 0.00568 1.97583 A23 1.91387 0.00117 0.00000 -0.00007 -0.00009 1.91378 A24 1.88437 -0.00158 0.00000 -0.02171 -0.02173 1.86264 A25 1.85278 -0.00089 0.00000 -0.00246 -0.00309 1.84969 A26 1.93171 0.00023 0.00000 0.00456 0.00479 1.93649 A27 1.97622 -0.00079 0.00000 -0.02139 -0.02137 1.95485 A28 1.97622 -0.00079 0.00000 -0.02139 -0.02137 1.95485 A29 1.93171 0.00023 0.00000 0.00456 0.00479 1.93649 A30 1.79851 0.00202 0.00000 0.03533 0.03537 1.83388 D1 0.66166 -0.00205 0.00000 -0.05576 -0.05616 0.60550 D2 -1.39792 0.00052 0.00000 -0.01848 -0.01866 -1.41658 D3 2.76411 0.00078 0.00000 -0.00837 -0.00849 2.75562 D4 2.80856 -0.00124 0.00000 -0.03595 -0.03618 2.77239 D5 0.74899 0.00134 0.00000 0.00134 0.00132 0.75031 D6 -1.37217 0.00159 0.00000 0.01144 0.01148 -1.36068 D7 -1.38591 -0.00210 0.00000 -0.05716 -0.05737 -1.44328 D8 2.83769 0.00048 0.00000 -0.01988 -0.01987 2.81783 D9 0.71654 0.00073 0.00000 -0.00977 -0.00970 0.70684 D10 -0.25808 0.00209 0.00000 0.02686 0.02658 -0.23149 D11 -2.40914 0.00349 0.00000 0.05188 0.05179 -2.35735 D12 1.86476 0.00129 0.00000 0.01792 0.01780 1.88256 D13 -2.40033 -0.00028 0.00000 0.00129 0.00112 -2.39921 D14 1.73179 0.00112 0.00000 0.02631 0.02633 1.75812 D15 -0.27750 -0.00108 0.00000 -0.00765 -0.00766 -0.28516 D16 1.78119 0.00071 0.00000 0.02526 0.02503 1.80623 D17 -0.36987 0.00211 0.00000 0.05028 0.05024 -0.31963 D18 -2.37916 -0.00008 0.00000 0.01632 0.01625 -2.36291 D19 -0.81481 0.00121 0.00000 0.06621 0.06686 -0.74795 D20 -2.92180 -0.00051 0.00000 0.02632 0.02651 -2.89529 D21 1.22391 0.00206 0.00000 0.06949 0.06957 1.29347 D22 1.22391 0.00206 0.00000 0.06949 0.06957 1.29347 D23 -0.88309 0.00034 0.00000 0.02960 0.02922 -0.85387 D24 -3.02056 0.00292 0.00000 0.07277 0.07227 -2.94829 D25 -2.92180 -0.00051 0.00000 0.02632 0.02651 -2.89529 D26 1.25439 -0.00223 0.00000 -0.01356 -0.01384 1.24055 D27 -0.88309 0.00034 0.00000 0.02960 0.02922 -0.85387 D28 0.66166 -0.00205 0.00000 -0.05576 -0.05616 0.60550 D29 2.80856 -0.00124 0.00000 -0.03595 -0.03618 2.77239 D30 -1.38591 -0.00210 0.00000 -0.05716 -0.05737 -1.44328 D31 2.76411 0.00078 0.00000 -0.00837 -0.00849 2.75562 D32 -1.37217 0.00159 0.00000 0.01144 0.01148 -1.36068 D33 0.71654 0.00073 0.00000 -0.00977 -0.00970 0.70684 D34 -1.39792 0.00052 0.00000 -0.01848 -0.01866 -1.41658 D35 0.74899 0.00134 0.00000 0.00134 0.00132 0.75031 D36 2.83769 0.00048 0.00000 -0.01988 -0.01987 2.81783 D37 -0.25808 0.00209 0.00000 0.02686 0.02658 -0.23149 D38 1.86476 0.00129 0.00000 0.01792 0.01780 1.88256 D39 -2.40914 0.00349 0.00000 0.05188 0.05179 -2.35735 D40 -2.40033 -0.00028 0.00000 0.00129 0.00112 -2.39921 D41 -0.27750 -0.00108 0.00000 -0.00765 -0.00766 -0.28516 D42 1.73179 0.00112 0.00000 0.02631 0.02633 1.75812 D43 1.78119 0.00071 0.00000 0.02526 0.02503 1.80623 D44 -2.37916 -0.00008 0.00000 0.01632 0.01625 -2.36291 D45 -0.36987 0.00211 0.00000 0.05028 0.05024 -0.31963 Item Value Threshold Converged? Maximum Force 0.012413 0.000450 NO RMS Force 0.004555 0.000300 NO Maximum Displacement 0.116248 0.001800 NO RMS Displacement 0.029442 0.001200 NO Predicted change in Energy=-4.404297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011147 -0.007327 -0.010191 2 6 0 0.011581 0.030932 1.531196 3 6 0 1.517991 -0.025115 1.851295 4 6 0 2.035478 -1.096222 0.870075 5 6 0 1.177331 -0.922115 -0.412183 6 1 0 1.752941 -0.478944 -1.235354 7 1 0 0.837731 -1.894476 -0.792346 8 1 0 3.112854 -1.026586 0.681461 9 1 0 1.854276 -2.087935 1.303570 10 1 0 1.737023 -0.252765 2.900869 11 1 0 1.964640 0.950413 1.621159 12 1 0 -0.470499 -0.865151 1.941985 13 1 0 -0.496106 0.905815 1.953378 14 1 0 -0.970930 -0.340637 -0.421150 15 1 0 0.159575 1.007882 -0.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542029 0.000000 3 C 2.409089 1.541063 0.000000 4 C 2.479765 2.409089 1.542029 0.000000 5 C 1.552712 2.458453 2.458453 1.552712 0.000000 6 H 2.198966 3.308489 3.128668 2.212168 1.097879 7 H 2.212168 3.128668 3.308489 2.198966 1.097879 8 H 3.358073 3.385009 2.216990 1.095977 2.225583 9 H 3.087831 2.817256 2.160629 1.097382 2.182017 10 H 3.404499 2.221180 1.096086 2.219148 3.426018 11 H 2.735380 2.160550 1.097321 2.181251 2.874142 12 H 2.181251 1.097321 2.160550 2.735380 2.874142 13 H 2.219148 1.096086 2.221180 3.404499 3.426018 14 H 1.095977 2.216990 3.385009 3.358073 2.225583 15 H 1.097382 2.160629 2.817256 3.087831 2.182017 6 7 8 9 10 6 H 0.000000 7 H 1.742870 0.000000 8 H 2.413183 2.846318 0.000000 9 H 3.007533 2.337446 1.759972 0.000000 10 H 4.142433 4.140504 2.723505 2.435767 0.000000 11 H 3.201178 3.897219 2.471831 3.056894 1.771187 12 H 3.897219 3.201178 3.802026 2.703212 2.483472 13 H 4.140504 4.142433 4.286787 3.861229 2.688292 14 H 2.846318 2.413183 4.285273 3.742926 4.286787 15 H 2.337446 3.007533 3.742926 3.914735 3.861229 11 12 13 14 15 11 H 0.000000 12 H 3.054358 0.000000 13 H 2.483472 1.771187 0.000000 14 H 3.802026 2.471831 2.723505 0.000000 15 H 2.703212 3.056894 2.435767 1.759972 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549384 -1.111524 0.370338 2 6 0 0.000000 -0.770531 -1.029575 3 6 0 0.000000 0.770531 -1.029575 4 6 0 -0.549384 1.111524 0.370338 5 6 0 0.000000 0.000000 1.305007 6 1 0 0.786352 0.375565 1.972793 7 1 0 -0.786352 -0.375565 1.972793 8 1 0 -0.289683 2.122964 0.703069 9 1 0 -1.645178 1.060507 0.340688 10 1 0 -0.583422 1.210928 -1.846321 11 1 0 1.034033 1.123856 -1.129828 12 1 0 -1.034033 -1.123856 -1.129828 13 1 0 0.583422 -1.210928 -1.846321 14 1 0 0.289683 -2.122964 0.703069 15 1 0 1.645178 -1.060507 0.340688 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4796938 6.4550527 3.7413902 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 49 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0777469286 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 95 RedAO= T EigKep= 2.95D-03 NBF= 49 46 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 49 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200919/Gau-10711.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.000000 0.000000 0.018641 Ang= 2.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=15657475. 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) = -196.556853775 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001143925 0.001908286 0.000851875 2 6 0.002861061 -0.001337105 0.000286695 3 6 -0.002586430 0.000721316 -0.001686950 4 6 0.000533996 -0.000540681 0.002257946 5 6 0.001010823 -0.002266506 -0.005153848 6 1 0.000124241 0.000954162 0.002070780 7 1 -0.000909491 0.000806556 0.001932947 8 1 -0.000555078 0.000683976 -0.000178414 9 1 0.000541357 -0.000354523 -0.000154342 10 1 0.000024861 -0.000223058 -0.000486748 11 1 0.001681118 0.000566386 0.000510958 12 1 -0.001818144 -0.000259142 0.000187691 13 1 0.000162922 -0.000197996 -0.000470692 14 1 0.000481444 -0.000518870 0.000553853 15 1 -0.000408756 0.000057198 -0.000521750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005153848 RMS 0.001370347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102339 RMS 0.000469633 Search for a local minimum. Step number 2 out of a maximum of 100 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= -4.19D-03 DEPred=-4.40D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7201D-01 Trust test= 9.52D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00487 0.01950 0.02000 0.04009 Eigenvalues --- 0.04124 0.04520 0.04747 0.05129 0.05189 Eigenvalues --- 0.05417 0.05665 0.06279 0.06711 0.06904 Eigenvalues --- 0.07104 0.07142 0.07280 0.08746 0.08758 Eigenvalues --- 0.11040 0.11359 0.19930 0.20541 0.24952 Eigenvalues --- 0.26875 0.27225 0.28699 0.28753 0.30666 Eigenvalues --- 0.31904 0.31912 0.31929 0.31952 0.31957 Eigenvalues --- 0.31965 0.31969 0.31971 0.32821 RFO step: Lambda=-3.38723839D-04 EMin= 2.95309469D-03 Quartic linear search produced a step of 0.02122. Iteration 1 RMS(Cart)= 0.01433651 RMS(Int)= 0.00013718 Iteration 2 RMS(Cart)= 0.00013916 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002398 ClnCor: largest displacement from symmetrization is 8.43D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91401 -0.00054 0.00031 -0.00237 -0.00207 2.91194 R2 2.93420 0.00084 0.00055 0.00391 0.00448 2.93868 R3 2.07110 -0.00047 -0.00080 -0.00148 -0.00229 2.06881 R4 2.07375 0.00017 -0.00077 0.00058 -0.00019 2.07356 R5 2.91219 -0.00081 -0.00081 -0.00410 -0.00493 2.90726 R6 2.07364 0.00108 -0.00077 0.00347 0.00270 2.07634 R7 2.07130 -0.00041 -0.00080 -0.00129 -0.00209 2.06921 R8 2.91401 -0.00054 0.00031 -0.00237 -0.00207 2.91194 R9 2.07130 -0.00041 -0.00080 -0.00129 -0.00209 2.06921 R10 2.07364 0.00108 -0.00077 0.00347 0.00270 2.07634 R11 2.93420 0.00084 0.00055 0.00391 0.00448 2.93868 R12 2.07110 -0.00047 -0.00080 -0.00148 -0.00229 2.06881 R13 2.07375 0.00017 -0.00077 0.00058 -0.00019 2.07356 R14 2.07469 -0.00110 -0.00073 -0.00349 -0.00423 2.07046 R15 2.07469 -0.00110 -0.00073 -0.00349 -0.00423 2.07046 A1 1.83602 -0.00034 0.00014 0.00090 0.00096 1.83698 A2 1.97715 -0.00004 0.00030 -0.00671 -0.00642 1.97074 A3 1.89753 0.00033 -0.00009 0.00766 0.00757 1.90510 A4 1.97583 0.00007 0.00012 -0.00588 -0.00578 1.97005 A5 1.91378 0.00002 0.00000 0.00392 0.00391 1.91769 A6 1.86264 -0.00003 -0.00046 0.00095 0.00051 1.86316 A7 1.79377 0.00030 0.00062 0.00566 0.00621 1.79998 A8 1.92566 -0.00015 0.00015 -0.00235 -0.00229 1.92337 A9 1.98012 -0.00050 0.00020 -0.00731 -0.00710 1.97302 A10 1.89863 0.00069 -0.00103 0.01335 0.01234 1.91096 A11 1.98427 -0.00007 0.00043 -0.00311 -0.00267 1.98160 A12 1.87982 -0.00020 -0.00036 -0.00499 -0.00538 1.87444 A13 1.79377 0.00030 0.00062 0.00566 0.00621 1.79998 A14 1.98427 -0.00007 0.00043 -0.00311 -0.00267 1.98160 A15 1.89863 0.00069 -0.00103 0.01335 0.01234 1.91096 A16 1.98012 -0.00050 0.00020 -0.00731 -0.00710 1.97302 A17 1.92566 -0.00015 0.00015 -0.00235 -0.00229 1.92337 A18 1.87982 -0.00020 -0.00036 -0.00499 -0.00538 1.87444 A19 1.83602 -0.00034 0.00014 0.00090 0.00096 1.83698 A20 1.97715 -0.00004 0.00030 -0.00671 -0.00642 1.97074 A21 1.89753 0.00033 -0.00009 0.00766 0.00757 1.90510 A22 1.97583 0.00007 0.00012 -0.00588 -0.00578 1.97005 A23 1.91378 0.00002 0.00000 0.00392 0.00391 1.91769 A24 1.86264 -0.00003 -0.00046 0.00095 0.00051 1.86316 A25 1.84969 -0.00018 -0.00007 0.00013 0.00004 1.84973 A26 1.93649 -0.00010 0.00010 -0.00239 -0.00231 1.93419 A27 1.95485 -0.00033 -0.00045 -0.00773 -0.00820 1.94665 A28 1.95485 -0.00033 -0.00045 -0.00773 -0.00820 1.94665 A29 1.93649 -0.00010 0.00010 -0.00239 -0.00231 1.93419 A30 1.83388 0.00103 0.00075 0.01955 0.02032 1.85421 D1 0.60550 0.00021 -0.00119 -0.01207 -0.01325 0.59225 D2 -1.41658 -0.00067 -0.00040 -0.02937 -0.02974 -1.44632 D3 2.75562 0.00004 -0.00018 -0.01616 -0.01634 2.73929 D4 2.77239 0.00004 -0.00077 -0.02297 -0.02374 2.74865 D5 0.75031 -0.00084 0.00003 -0.04027 -0.04022 0.71008 D6 -1.36068 -0.00012 0.00024 -0.02706 -0.02682 -1.38750 D7 -1.44328 0.00020 -0.00122 -0.02078 -0.02200 -1.46528 D8 2.81783 -0.00068 -0.00042 -0.03808 -0.03849 2.77934 D9 0.70684 0.00004 -0.00021 -0.02486 -0.02509 0.68175 D10 -0.23149 -0.00002 0.00056 0.00495 0.00550 -0.22600 D11 -2.35735 0.00056 0.00110 0.01564 0.01672 -2.34062 D12 1.88256 -0.00045 0.00038 -0.00237 -0.00199 1.88057 D13 -2.39921 0.00022 0.00002 0.01637 0.01638 -2.38283 D14 1.75812 0.00080 0.00056 0.02706 0.02761 1.78573 D15 -0.28516 -0.00022 -0.00016 0.00906 0.00890 -0.27626 D16 1.80623 0.00019 0.00053 0.01627 0.01679 1.82302 D17 -0.31963 0.00077 0.00107 0.02696 0.02802 -0.29161 D18 -2.36291 -0.00024 0.00034 0.00895 0.00931 -2.35360 D19 -0.74795 -0.00057 0.00142 0.01348 0.01491 -0.73304 D20 -2.89529 -0.00012 0.00056 0.02037 0.02094 -2.87435 D21 1.29347 -0.00031 0.00148 0.01932 0.02082 1.31429 D22 1.29347 -0.00031 0.00148 0.01932 0.02082 1.31429 D23 -0.85387 0.00014 0.00062 0.02621 0.02685 -0.82702 D24 -2.94829 -0.00004 0.00153 0.02516 0.02673 -2.92156 D25 -2.89529 -0.00012 0.00056 0.02037 0.02094 -2.87435 D26 1.24055 0.00033 -0.00029 0.02727 0.02697 1.26752 D27 -0.85387 0.00014 0.00062 0.02621 0.02685 -0.82702 D28 0.60550 0.00021 -0.00119 -0.01207 -0.01325 0.59225 D29 2.77239 0.00004 -0.00077 -0.02297 -0.02374 2.74865 D30 -1.44328 0.00020 -0.00122 -0.02078 -0.02200 -1.46528 D31 2.75562 0.00004 -0.00018 -0.01616 -0.01634 2.73929 D32 -1.36068 -0.00012 0.00024 -0.02706 -0.02682 -1.38750 D33 0.70684 0.00004 -0.00021 -0.02486 -0.02509 0.68175 D34 -1.41658 -0.00067 -0.00040 -0.02937 -0.02974 -1.44632 D35 0.75031 -0.00084 0.00003 -0.04027 -0.04022 0.71008 D36 2.81783 -0.00068 -0.00042 -0.03808 -0.03849 2.77934 D37 -0.23149 -0.00002 0.00056 0.00495 0.00550 -0.22600 D38 1.88256 -0.00045 0.00038 -0.00237 -0.00199 1.88057 D39 -2.35735 0.00056 0.00110 0.01564 0.01672 -2.34062 D40 -2.39921 0.00022 0.00002 0.01637 0.01638 -2.38283 D41 -0.28516 -0.00022 -0.00016 0.00906 0.00890 -0.27626 D42 1.75812 0.00080 0.00056 0.02706 0.02761 1.78573 D43 1.80623 0.00019 0.00053 0.01627 0.01679 1.82302 D44 -2.36291 -0.00024 0.00034 0.00895 0.00931 -2.35360 D45 -0.31963 0.00077 0.00107 0.02696 0.02802 -0.29161 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.043538 0.001800 NO RMS Displacement 0.014330 0.001200 NO Predicted change in Energy=-1.772083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013861 -0.009133 -0.011499 2 6 0 0.013753 0.037143 1.528490 3 6 0 1.515946 -0.031612 1.853351 4 6 0 2.038692 -1.095537 0.868835 5 6 0 1.177828 -0.923230 -0.414718 6 1 0 1.755903 -0.472846 -1.229220 7 1 0 0.832146 -1.894695 -0.785111 8 1 0 3.112687 -1.006803 0.676031 9 1 0 1.875477 -2.092822 1.296391 10 1 0 1.726292 -0.275804 2.899822 11 1 0 1.981392 0.941211 1.643044 12 1 0 -0.491885 -0.845557 1.943728 13 1 0 -0.482486 0.922375 1.939692 14 1 0 -0.971814 -0.358062 -0.410357 15 1 0 0.142669 1.003140 -0.404974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540932 0.000000 3 C 2.412153 1.538455 0.000000 4 C 2.483593 2.412153 1.540932 0.000000 5 C 1.555083 2.460375 2.460375 1.555083 0.000000 6 H 2.197712 3.301536 3.123222 2.206705 1.095641 7 H 2.206705 3.123222 3.301536 2.197712 1.095641 8 H 3.353110 3.379334 2.210579 1.094766 2.222700 9 H 3.101925 2.838421 2.165192 1.097279 2.186905 10 H 3.402211 2.216140 1.094978 2.212344 3.421425 11 H 2.760743 2.168424 1.098750 2.179684 2.890716 12 H 2.179684 1.098750 2.168424 2.760743 2.890716 13 H 2.212344 1.094978 2.216140 3.402211 3.421425 14 H 1.094766 2.210579 3.379334 3.353110 2.222700 15 H 1.097279 2.165192 2.838421 3.101925 2.186905 6 7 8 9 10 6 H 0.000000 7 H 1.752773 0.000000 8 H 2.399157 2.850290 0.000000 9 H 3.002887 2.336759 1.759253 0.000000 10 H 4.133847 4.122988 2.720605 2.427921 0.000000 11 H 3.209409 3.906285 2.451469 3.055608 1.767962 12 H 3.906285 3.209409 3.824394 2.753020 2.481743 13 H 4.122988 4.133847 4.271280 3.881397 2.690016 14 H 2.850290 2.399157 4.276008 3.745591 4.271280 15 H 2.336759 3.002887 3.745591 3.934749 3.881397 11 12 13 14 15 11 H 0.000000 12 H 3.065950 0.000000 13 H 2.481743 1.767962 0.000000 14 H 3.824394 2.451469 2.720605 0.000000 15 H 2.753020 3.055608 2.427921 1.759253 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537780 -1.119308 0.370957 2 6 0 0.000000 -0.769228 -1.030010 3 6 0 0.000000 0.769228 -1.030010 4 6 0 -0.537780 1.119308 0.370957 5 6 0 0.000000 0.000000 1.307025 6 1 0 0.793362 0.372331 1.964579 7 1 0 -0.793362 -0.372331 1.964579 8 1 0 -0.250232 2.123310 0.699298 9 1 0 -1.634623 1.094793 0.352043 10 1 0 -0.594474 1.206502 -1.838941 11 1 0 1.029529 1.135818 -1.143735 12 1 0 -1.029529 -1.135818 -1.143735 13 1 0 0.594474 -1.206502 -1.838941 14 1 0 0.250232 -2.123310 0.699298 15 1 0 1.634623 -1.094793 0.352043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4661898 6.4603541 3.7326415 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 49 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0215097426 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 95 RedAO= T EigKep= 2.98D-03 NBF= 49 46 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 49 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200919/Gau-10711.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004329 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=15657475. 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) = -196.557061083 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000027663 0.000906482 0.000169362 2 6 0.001055208 -0.000653151 0.000112949 3 6 -0.000933810 0.000380946 -0.000731920 4 6 -0.000206804 -0.000504805 0.000744018 5 6 0.000229753 -0.000515160 -0.001171432 6 1 0.000127916 0.000178826 0.000213031 7 1 -0.000212804 0.000011514 0.000219785 8 1 0.000310031 0.000282890 -0.000198918 9 1 0.000155874 -0.000173038 -0.000083775 10 1 0.000059848 -0.000113279 0.000493341 11 1 0.000121568 0.000056580 0.000166537 12 1 -0.000174929 0.000063067 0.000105532 13 1 -0.000197341 0.000421571 0.000207688 14 1 -0.000266942 -0.000379506 -0.000020778 15 1 -0.000095232 0.000037063 -0.000225420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171432 RMS 0.000417687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578325 RMS 0.000159288 Search for a local minimum. Step number 3 out of a maximum of 100 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= -2.07D-04 DEPred=-1.77D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7636D-01 Trust test= 1.17D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00427 0.01837 0.02008 0.04048 Eigenvalues --- 0.04145 0.04394 0.04739 0.05082 0.05231 Eigenvalues --- 0.05278 0.05633 0.06150 0.06773 0.07009 Eigenvalues --- 0.07115 0.07162 0.07237 0.08748 0.08792 Eigenvalues --- 0.11070 0.11345 0.20004 0.20569 0.24444 Eigenvalues --- 0.26897 0.27254 0.28724 0.28753 0.31613 Eigenvalues --- 0.31904 0.31913 0.31929 0.31952 0.31965 Eigenvalues --- 0.31969 0.31971 0.32693 0.33117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.64619446D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25363 -0.25363 Iteration 1 RMS(Cart)= 0.00639812 RMS(Int)= 0.00002632 Iteration 2 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000903 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91194 0.00029 -0.00053 0.00175 0.00122 2.91316 R2 2.93868 0.00048 0.00114 0.00145 0.00259 2.94127 R3 2.06881 0.00036 -0.00058 0.00177 0.00119 2.07000 R4 2.07356 0.00010 -0.00005 0.00034 0.00029 2.07385 R5 2.90726 -0.00058 -0.00125 -0.00226 -0.00352 2.90374 R6 2.07634 0.00007 0.00069 -0.00037 0.00032 2.07666 R7 2.06921 0.00051 -0.00053 0.00231 0.00178 2.07099 R8 2.91194 0.00029 -0.00053 0.00175 0.00122 2.91316 R9 2.06921 0.00051 -0.00053 0.00231 0.00178 2.07099 R10 2.07634 0.00007 0.00069 -0.00037 0.00032 2.07666 R11 2.93868 0.00048 0.00114 0.00145 0.00259 2.94127 R12 2.06881 0.00036 -0.00058 0.00177 0.00119 2.07000 R13 2.07356 0.00010 -0.00005 0.00034 0.00029 2.07385 R14 2.07046 -0.00002 -0.00107 0.00068 -0.00039 2.07007 R15 2.07046 -0.00002 -0.00107 0.00068 -0.00039 2.07007 A1 1.83698 -0.00004 0.00024 0.00059 0.00081 1.83779 A2 1.97074 0.00001 -0.00163 -0.00142 -0.00305 1.96768 A3 1.90510 0.00009 0.00192 0.00217 0.00410 1.90919 A4 1.97005 -0.00007 -0.00147 -0.00206 -0.00353 1.96652 A5 1.91769 0.00001 0.00099 0.00045 0.00143 1.91912 A6 1.86316 0.00002 0.00013 0.00043 0.00057 1.86372 A7 1.79998 0.00013 0.00158 0.00156 0.00312 1.80310 A8 1.92337 0.00001 -0.00058 0.00072 0.00011 1.92347 A9 1.97302 -0.00006 -0.00180 0.00074 -0.00105 1.97196 A10 1.91096 0.00001 0.00313 -0.00185 0.00128 1.91224 A11 1.98160 -0.00006 -0.00068 -0.00062 -0.00129 1.98031 A12 1.87444 -0.00003 -0.00136 -0.00054 -0.00192 1.87253 A13 1.79998 0.00013 0.00158 0.00156 0.00312 1.80310 A14 1.98160 -0.00006 -0.00068 -0.00062 -0.00129 1.98031 A15 1.91096 0.00001 0.00313 -0.00185 0.00128 1.91224 A16 1.97302 -0.00006 -0.00180 0.00074 -0.00105 1.97196 A17 1.92337 0.00001 -0.00058 0.00072 0.00011 1.92347 A18 1.87444 -0.00003 -0.00136 -0.00054 -0.00192 1.87253 A19 1.83698 -0.00004 0.00024 0.00059 0.00081 1.83779 A20 1.97074 0.00001 -0.00163 -0.00142 -0.00305 1.96768 A21 1.90510 0.00009 0.00192 0.00217 0.00410 1.90919 A22 1.97005 -0.00007 -0.00147 -0.00206 -0.00353 1.96652 A23 1.91769 0.00001 0.00099 0.00045 0.00143 1.91912 A24 1.86316 0.00002 0.00013 0.00043 0.00057 1.86372 A25 1.84973 -0.00020 0.00001 -0.00032 -0.00032 1.84941 A26 1.93419 -0.00001 -0.00059 0.00038 -0.00021 1.93398 A27 1.94665 0.00005 -0.00208 -0.00002 -0.00211 1.94455 A28 1.94665 0.00005 -0.00208 -0.00002 -0.00211 1.94455 A29 1.93419 -0.00001 -0.00059 0.00038 -0.00021 1.93398 A30 1.85421 0.00012 0.00515 -0.00037 0.00479 1.85900 D1 0.59225 0.00005 -0.00336 -0.00352 -0.00688 0.58537 D2 -1.44632 -0.00004 -0.00754 -0.00253 -0.01006 -1.45638 D3 2.73929 0.00003 -0.00414 -0.00284 -0.00698 2.73230 D4 2.74865 -0.00006 -0.00602 -0.00654 -0.01255 2.73609 D5 0.71008 -0.00015 -0.01020 -0.00555 -0.01574 0.69434 D6 -1.38750 -0.00009 -0.00680 -0.00586 -0.01266 -1.40016 D7 -1.46528 0.00002 -0.00558 -0.00543 -0.01102 -1.47630 D8 2.77934 -0.00007 -0.00976 -0.00444 -0.01420 2.76514 D9 0.68175 0.00000 -0.00636 -0.00475 -0.01112 0.67063 D10 -0.22600 0.00005 0.00139 0.00165 0.00304 -0.22296 D11 -2.34062 0.00012 0.00424 0.00166 0.00590 -2.33472 D12 1.88057 -0.00006 -0.00050 0.00190 0.00139 1.88196 D13 -2.38283 0.00011 0.00416 0.00426 0.00841 -2.37442 D14 1.78573 0.00018 0.00700 0.00427 0.01127 1.79701 D15 -0.27626 0.00000 0.00226 0.00451 0.00676 -0.26950 D16 1.82302 0.00013 0.00426 0.00475 0.00901 1.83202 D17 -0.29161 0.00020 0.00711 0.00476 0.01187 -0.27974 D18 -2.35360 0.00002 0.00236 0.00499 0.00736 -2.34624 D19 -0.73304 -0.00008 0.00378 0.00448 0.00826 -0.72477 D20 -2.87435 -0.00006 0.00531 0.00288 0.00819 -2.86616 D21 1.31429 0.00001 0.00528 0.00530 0.01058 1.32488 D22 1.31429 0.00001 0.00528 0.00530 0.01058 1.32488 D23 -0.82702 0.00004 0.00681 0.00369 0.01051 -0.81651 D24 -2.92156 0.00011 0.00678 0.00611 0.01290 -2.90866 D25 -2.87435 -0.00006 0.00531 0.00288 0.00819 -2.86616 D26 1.26752 -0.00004 0.00684 0.00128 0.00812 1.27564 D27 -0.82702 0.00004 0.00681 0.00369 0.01051 -0.81651 D28 0.59225 0.00005 -0.00336 -0.00352 -0.00688 0.58537 D29 2.74865 -0.00006 -0.00602 -0.00654 -0.01255 2.73609 D30 -1.46528 0.00002 -0.00558 -0.00543 -0.01102 -1.47630 D31 2.73929 0.00003 -0.00414 -0.00284 -0.00698 2.73230 D32 -1.38750 -0.00009 -0.00680 -0.00586 -0.01266 -1.40016 D33 0.68175 0.00000 -0.00636 -0.00475 -0.01112 0.67063 D34 -1.44632 -0.00004 -0.00754 -0.00253 -0.01006 -1.45638 D35 0.71008 -0.00015 -0.01020 -0.00555 -0.01574 0.69434 D36 2.77934 -0.00007 -0.00976 -0.00444 -0.01420 2.76514 D37 -0.22600 0.00005 0.00139 0.00165 0.00304 -0.22296 D38 1.88057 -0.00006 -0.00050 0.00190 0.00139 1.88196 D39 -2.34062 0.00012 0.00424 0.00166 0.00590 -2.33472 D40 -2.38283 0.00011 0.00416 0.00426 0.00841 -2.37442 D41 -0.27626 0.00000 0.00226 0.00451 0.00676 -0.26950 D42 1.78573 0.00018 0.00700 0.00427 0.01127 1.79701 D43 1.82302 0.00013 0.00426 0.00475 0.00901 1.83202 D44 -2.35360 0.00002 0.00236 0.00499 0.00736 -2.34624 D45 -0.29161 0.00020 0.00711 0.00476 0.01187 -0.27974 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.020181 0.001800 NO RMS Displacement 0.006395 0.001200 NO Predicted change in Energy=-1.810966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014712 -0.009428 -0.012549 2 6 0 0.015029 0.041199 1.527911 3 6 0 1.514367 -0.034987 1.855480 4 6 0 2.039865 -1.095965 0.868241 5 6 0 1.178170 -0.923997 -0.416462 6 1 0 1.757356 -0.471985 -1.228992 7 1 0 0.830591 -1.895327 -0.784816 8 1 0 3.113246 -0.997867 0.672990 9 1 0 1.884990 -2.096354 1.292023 10 1 0 1.720118 -0.285414 2.902375 11 1 0 1.984971 0.937355 1.653724 12 1 0 -0.498101 -0.835789 1.946495 13 1 0 -0.476164 0.931655 1.936389 14 1 0 -0.972621 -0.366442 -0.406052 15 1 0 0.135636 1.001113 -0.413249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541579 0.000000 3 C 2.414181 1.536594 0.000000 4 C 2.485486 2.414181 1.541579 0.000000 5 C 1.556455 2.462740 2.462740 1.556455 0.000000 6 H 2.198617 3.301451 3.124737 2.206252 1.095435 7 H 2.206252 3.124737 3.301451 2.198617 1.095435 8 H 3.351283 3.377795 2.209487 1.095397 2.221909 9 H 3.109025 2.849830 2.168890 1.097432 2.189278 10 H 3.403320 2.214308 1.095918 2.212902 3.422890 11 H 2.769764 2.167855 1.098919 2.180457 2.898488 12 H 2.180457 1.098919 2.167855 2.769764 2.898488 13 H 2.212902 1.095918 2.214308 3.403320 3.422890 14 H 1.095397 2.209487 3.377795 3.351283 2.221909 15 H 1.097432 2.168890 2.849830 3.109025 2.189278 6 7 8 9 10 6 H 0.000000 7 H 1.755588 0.000000 8 H 2.394269 2.853270 0.000000 9 H 3.001731 2.337826 1.760253 0.000000 10 H 4.135746 4.120493 2.723702 2.428976 0.000000 11 H 3.216847 3.911925 2.445390 3.056832 1.767609 12 H 3.911925 3.216847 3.832742 2.774253 2.477321 13 H 4.120493 4.135746 4.266509 3.893469 2.690361 14 H 2.853270 2.394269 4.272861 3.747265 4.266509 15 H 2.337826 3.001731 3.747265 3.944933 3.893469 11 12 13 14 15 11 H 0.000000 12 H 3.065192 0.000000 13 H 2.477321 1.767609 0.000000 14 H 3.832742 2.445390 2.723702 0.000000 15 H 2.774253 3.056832 2.428976 1.760253 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531820 -1.123199 0.371614 2 6 0 0.000000 -0.768297 -1.031125 3 6 0 0.000000 0.768297 -1.031125 4 6 0 -0.531820 1.123199 0.371614 5 6 0 0.000000 0.000000 1.308706 6 1 0 0.796228 0.369518 1.964034 7 1 0 -0.796228 -0.369518 1.964034 8 1 0 -0.229490 2.124069 0.698341 9 1 0 -1.629120 1.112021 0.358804 10 1 0 -0.598603 1.204652 -1.838780 11 1 0 1.028464 1.136271 -1.151453 12 1 0 -1.028464 -1.136271 -1.151453 13 1 0 0.598603 -1.204652 -1.838780 14 1 0 0.229490 -2.124069 0.698341 15 1 0 1.629120 -1.112021 0.358804 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4618451 6.4524270 3.7252109 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 49 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9244637018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 95 RedAO= T EigKep= 3.00D-03 NBF= 49 46 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 49 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200919/Gau-10711.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002417 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=15657475. 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) = -196.557078944 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000090269 0.000148359 -0.000092424 2 6 -0.000075040 -0.000107714 0.000044015 3 6 0.000071421 0.000115827 -0.000025566 4 6 0.000093286 -0.000155124 0.000077040 5 6 -0.000037571 0.000084243 0.000191562 6 1 -0.000005531 -0.000054849 -0.000044062 7 1 0.000026897 0.000006942 -0.000064876 8 1 -0.000022482 0.000014209 0.000014357 9 1 0.000031103 0.000085596 -0.000030300 10 1 -0.000021740 0.000004618 -0.000036809 11 1 0.000039515 -0.000084371 -0.000003668 12 1 -0.000024064 0.000049727 -0.000075110 13 1 0.000031457 -0.000026405 -0.000012732 14 1 0.000014517 0.000003652 0.000026256 15 1 -0.000031498 -0.000084709 0.000032317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191562 RMS 0.000068677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100535 RMS 0.000031682 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-05 DEPred=-1.81D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 8.4853D-01 2.0391D-01 Trust test= 9.86D-01 RLast= 6.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00293 0.00415 0.01763 0.02008 0.04064 Eigenvalues --- 0.04145 0.04472 0.04876 0.05065 0.05241 Eigenvalues --- 0.05302 0.05618 0.06090 0.06803 0.07004 Eigenvalues --- 0.07122 0.07205 0.07224 0.08755 0.08780 Eigenvalues --- 0.11088 0.11335 0.19894 0.20588 0.24827 Eigenvalues --- 0.26909 0.27206 0.28753 0.28815 0.31417 Eigenvalues --- 0.31894 0.31904 0.31929 0.31952 0.31965 Eigenvalues --- 0.31968 0.31971 0.32568 0.33141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.36870629D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94250 0.08379 -0.02630 Iteration 1 RMS(Cart)= 0.00036860 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 2.09D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91316 -0.00003 -0.00012 0.00001 -0.00012 2.91304 R2 2.94127 0.00004 -0.00003 0.00025 0.00022 2.94149 R3 2.07000 -0.00002 -0.00013 0.00007 -0.00006 2.06994 R4 2.07385 -0.00009 -0.00002 -0.00026 -0.00029 2.07356 R5 2.90374 0.00010 0.00007 0.00023 0.00030 2.90405 R6 2.07666 -0.00006 0.00005 -0.00023 -0.00018 2.07648 R7 2.07099 -0.00004 -0.00016 0.00006 -0.00009 2.07089 R8 2.91316 -0.00003 -0.00012 0.00001 -0.00012 2.91304 R9 2.07099 -0.00004 -0.00016 0.00006 -0.00009 2.07089 R10 2.07666 -0.00006 0.00005 -0.00023 -0.00018 2.07648 R11 2.94127 0.00004 -0.00003 0.00025 0.00022 2.94149 R12 2.07000 -0.00002 -0.00013 0.00007 -0.00006 2.06994 R13 2.07385 -0.00009 -0.00002 -0.00026 -0.00029 2.07356 R14 2.07007 0.00001 -0.00009 0.00009 0.00001 2.07008 R15 2.07007 0.00001 -0.00009 0.00009 0.00001 2.07008 A1 1.83779 -0.00006 -0.00002 -0.00042 -0.00045 1.83734 A2 1.96768 0.00000 0.00001 -0.00020 -0.00020 1.96749 A3 1.90919 0.00002 -0.00004 0.00030 0.00026 1.90946 A4 1.96652 0.00004 0.00005 -0.00004 0.00001 1.96654 A5 1.91912 0.00001 0.00002 0.00030 0.00032 1.91944 A6 1.86372 -0.00001 -0.00002 0.00009 0.00007 1.86379 A7 1.80310 0.00002 -0.00002 0.00020 0.00018 1.80328 A8 1.92347 -0.00002 -0.00007 -0.00037 -0.00044 1.92303 A9 1.97196 -0.00002 -0.00013 0.00006 -0.00006 1.97190 A10 1.91224 0.00003 0.00025 0.00031 0.00057 1.91281 A11 1.98031 -0.00001 0.00000 -0.00020 -0.00019 1.98012 A12 1.87253 0.00000 -0.00003 0.00000 -0.00004 1.87249 A13 1.80310 0.00002 -0.00002 0.00020 0.00018 1.80328 A14 1.98031 -0.00001 0.00000 -0.00020 -0.00019 1.98012 A15 1.91224 0.00003 0.00025 0.00031 0.00057 1.91281 A16 1.97196 -0.00002 -0.00013 0.00006 -0.00006 1.97190 A17 1.92347 -0.00002 -0.00007 -0.00037 -0.00044 1.92303 A18 1.87253 0.00000 -0.00003 0.00000 -0.00004 1.87249 A19 1.83779 -0.00006 -0.00002 -0.00042 -0.00045 1.83734 A20 1.96768 0.00000 0.00001 -0.00020 -0.00020 1.96749 A21 1.90919 0.00002 -0.00004 0.00030 0.00026 1.90946 A22 1.96652 0.00004 0.00005 -0.00004 0.00001 1.96654 A23 1.91912 0.00001 0.00002 0.00030 0.00032 1.91944 A24 1.86372 -0.00001 -0.00002 0.00009 0.00007 1.86379 A25 1.84941 0.00008 0.00002 0.00051 0.00053 1.84994 A26 1.93398 -0.00001 -0.00005 0.00013 0.00008 1.93405 A27 1.94455 -0.00002 -0.00009 0.00009 0.00000 1.94454 A28 1.94455 -0.00002 -0.00009 0.00009 0.00000 1.94454 A29 1.93398 -0.00001 -0.00005 0.00013 0.00008 1.93405 A30 1.85900 -0.00003 0.00026 -0.00093 -0.00067 1.85833 D1 0.58537 -0.00001 0.00005 -0.00013 -0.00009 0.58528 D2 -1.45638 -0.00004 -0.00020 -0.00043 -0.00064 -1.45701 D3 2.73230 -0.00002 -0.00003 -0.00021 -0.00024 2.73207 D4 2.73609 0.00000 0.00010 -0.00059 -0.00049 2.73560 D5 0.69434 -0.00003 -0.00015 -0.00089 -0.00104 0.69330 D6 -1.40016 -0.00001 0.00002 -0.00066 -0.00064 -1.40080 D7 -1.47630 0.00001 0.00005 -0.00041 -0.00035 -1.47665 D8 2.76514 -0.00003 -0.00020 -0.00070 -0.00090 2.76424 D9 0.67063 -0.00001 -0.00002 -0.00048 -0.00050 0.67013 D10 -0.22296 0.00000 -0.00003 0.00005 0.00002 -0.22294 D11 -2.33472 -0.00003 0.00010 -0.00045 -0.00035 -2.33507 D12 1.88196 0.00002 -0.00013 0.00057 0.00044 1.88240 D13 -2.37442 0.00001 -0.00005 0.00061 0.00056 -2.37386 D14 1.79701 -0.00001 0.00008 0.00011 0.00019 1.79720 D15 -0.26950 0.00004 -0.00015 0.00113 0.00098 -0.26852 D16 1.83202 -0.00001 -0.00008 0.00032 0.00024 1.83227 D17 -0.27974 -0.00003 0.00005 -0.00018 -0.00012 -0.27986 D18 -2.34624 0.00002 -0.00018 0.00084 0.00066 -2.34558 D19 -0.72477 -0.00004 -0.00008 -0.00010 -0.00019 -0.72496 D20 -2.86616 -0.00002 0.00008 -0.00020 -0.00012 -2.86628 D21 1.32488 -0.00004 -0.00006 -0.00029 -0.00035 1.32453 D22 1.32488 -0.00004 -0.00006 -0.00029 -0.00035 1.32453 D23 -0.81651 -0.00002 0.00010 -0.00039 -0.00029 -0.81679 D24 -2.90866 -0.00004 -0.00004 -0.00047 -0.00051 -2.90917 D25 -2.86616 -0.00002 0.00008 -0.00020 -0.00012 -2.86628 D26 1.27564 0.00000 0.00024 -0.00030 -0.00006 1.27558 D27 -0.81651 -0.00002 0.00010 -0.00039 -0.00029 -0.81679 D28 0.58537 -0.00001 0.00005 -0.00013 -0.00009 0.58528 D29 2.73609 0.00000 0.00010 -0.00059 -0.00049 2.73560 D30 -1.47630 0.00001 0.00005 -0.00041 -0.00035 -1.47665 D31 2.73230 -0.00002 -0.00003 -0.00021 -0.00024 2.73207 D32 -1.40016 -0.00001 0.00002 -0.00066 -0.00064 -1.40080 D33 0.67063 -0.00001 -0.00002 -0.00048 -0.00050 0.67013 D34 -1.45638 -0.00004 -0.00020 -0.00043 -0.00064 -1.45701 D35 0.69434 -0.00003 -0.00015 -0.00089 -0.00104 0.69330 D36 2.76514 -0.00003 -0.00020 -0.00070 -0.00090 2.76424 D37 -0.22296 0.00000 -0.00003 0.00005 0.00002 -0.22294 D38 1.88196 0.00002 -0.00013 0.00057 0.00044 1.88240 D39 -2.33472 -0.00003 0.00010 -0.00045 -0.00035 -2.33507 D40 -2.37442 0.00001 -0.00005 0.00061 0.00056 -2.37386 D41 -0.26950 0.00004 -0.00015 0.00113 0.00098 -0.26852 D42 1.79701 -0.00001 0.00008 0.00011 0.00019 1.79720 D43 1.83202 -0.00001 -0.00008 0.00032 0.00024 1.83227 D44 -2.34624 0.00002 -0.00018 0.00084 0.00066 -2.34558 D45 -0.27974 -0.00003 0.00005 -0.00018 -0.00012 -0.27986 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.774571D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5565 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0974 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5366 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.0989 -DE/DX = -0.0001 ! ! R7 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5416 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0989 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.5565 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0974 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.0954 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.2975 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 112.7398 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3888 -DE/DX = 0.0 ! ! A4 A(5,1,14) 112.6735 -DE/DX = 0.0 ! ! A5 A(5,1,15) 109.9575 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.7835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.31 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.207 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.9852 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.5635 -DE/DX = 0.0 ! ! A11 A(3,2,13) 113.4634 -DE/DX = 0.0 ! ! A12 A(12,2,13) 107.2878 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.31 -DE/DX = 0.0 ! ! A14 A(2,3,10) 113.4634 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.5635 -DE/DX = 0.0 ! ! A16 A(4,3,10) 112.9852 -DE/DX = 0.0 ! ! A17 A(4,3,11) 110.207 -DE/DX = 0.0 ! ! A18 A(10,3,11) 107.2878 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.2975 -DE/DX = -0.0001 ! ! A20 A(3,4,8) 112.7398 -DE/DX = 0.0 ! ! A21 A(3,4,9) 109.3888 -DE/DX = 0.0 ! ! A22 A(5,4,8) 112.6735 -DE/DX = 0.0 ! ! A23 A(5,4,9) 109.9575 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.7835 -DE/DX = 0.0 ! ! A25 A(1,5,4) 105.9636 -DE/DX = 0.0001 ! ! A26 A(1,5,6) 110.8086 -DE/DX = 0.0 ! ! A27 A(1,5,7) 111.4143 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.4143 -DE/DX = 0.0 ! ! A29 A(4,5,7) 110.8086 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.5127 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.5393 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -83.4443 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 156.5495 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 156.7666 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) 39.7829 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) -80.2233 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -84.5858 -DE/DX = 0.0 ! ! D8 D(15,1,2,12) 158.4306 -DE/DX = 0.0 ! ! D9 D(15,1,2,13) 38.4244 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -12.7744 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -133.7696 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 107.8285 -DE/DX = 0.0 ! ! D13 D(14,1,5,4) -136.044 -DE/DX = 0.0 ! ! D14 D(14,1,5,6) 102.9608 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) -15.4411 -DE/DX = 0.0 ! ! D16 D(15,1,5,4) 104.9672 -DE/DX = 0.0 ! ! D17 D(15,1,5,6) -16.028 -DE/DX = 0.0 ! ! D18 D(15,1,5,7) -134.4299 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -41.5264 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -164.2188 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 75.9099 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 75.9099 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) -46.7824 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -166.6537 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -164.2188 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 73.0888 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) -46.7824 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 33.5393 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 156.7666 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) -84.5858 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) 156.5495 -DE/DX = 0.0 ! ! D32 D(10,3,4,8) -80.2233 -DE/DX = 0.0 ! ! D33 D(10,3,4,9) 38.4244 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) -83.4443 -DE/DX = 0.0 ! ! D35 D(11,3,4,8) 39.7829 -DE/DX = 0.0 ! ! D36 D(11,3,4,9) 158.4306 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) -12.7744 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 107.8285 -DE/DX = 0.0 ! ! D39 D(3,4,5,7) -133.7696 -DE/DX = 0.0 ! ! D40 D(8,4,5,1) -136.044 -DE/DX = 0.0 ! ! D41 D(8,4,5,6) -15.4411 -DE/DX = 0.0 ! ! D42 D(8,4,5,7) 102.9608 -DE/DX = 0.0 ! ! D43 D(9,4,5,1) 104.9672 -DE/DX = 0.0 ! ! D44 D(9,4,5,6) -134.4299 -DE/DX = 0.0 ! ! D45 D(9,4,5,7) -16.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014712 -0.009428 -0.012549 2 6 0 0.015029 0.041199 1.527911 3 6 0 1.514367 -0.034987 1.855480 4 6 0 2.039865 -1.095965 0.868241 5 6 0 1.178170 -0.923997 -0.416462 6 1 0 1.757356 -0.471985 -1.228992 7 1 0 0.830591 -1.895327 -0.784816 8 1 0 3.113246 -0.997867 0.672990 9 1 0 1.884990 -2.096354 1.292023 10 1 0 1.720118 -0.285414 2.902375 11 1 0 1.984971 0.937355 1.653724 12 1 0 -0.498101 -0.835789 1.946495 13 1 0 -0.476164 0.931655 1.936389 14 1 0 -0.972621 -0.366442 -0.406052 15 1 0 0.135636 1.001113 -0.413249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541579 0.000000 3 C 2.414181 1.536594 0.000000 4 C 2.485486 2.414181 1.541579 0.000000 5 C 1.556455 2.462740 2.462740 1.556455 0.000000 6 H 2.198617 3.301451 3.124737 2.206252 1.095435 7 H 2.206252 3.124737 3.301451 2.198617 1.095435 8 H 3.351283 3.377795 2.209487 1.095397 2.221909 9 H 3.109025 2.849830 2.168890 1.097432 2.189278 10 H 3.403320 2.214308 1.095918 2.212902 3.422890 11 H 2.769764 2.167855 1.098919 2.180457 2.898488 12 H 2.180457 1.098919 2.167855 2.769764 2.898488 13 H 2.212902 1.095918 2.214308 3.403320 3.422890 14 H 1.095397 2.209487 3.377795 3.351283 2.221909 15 H 1.097432 2.168890 2.849830 3.109025 2.189278 6 7 8 9 10 6 H 0.000000 7 H 1.755588 0.000000 8 H 2.394269 2.853270 0.000000 9 H 3.001731 2.337826 1.760253 0.000000 10 H 4.135746 4.120493 2.723702 2.428976 0.000000 11 H 3.216847 3.911925 2.445390 3.056832 1.767609 12 H 3.911925 3.216847 3.832742 2.774253 2.477321 13 H 4.120493 4.135746 4.266509 3.893469 2.690361 14 H 2.853270 2.394269 4.272861 3.747265 4.266509 15 H 2.337826 3.001731 3.747265 3.944933 3.893469 11 12 13 14 15 11 H 0.000000 12 H 3.065192 0.000000 13 H 2.477321 1.767609 0.000000 14 H 3.832742 2.445390 2.723702 0.000000 15 H 2.774253 3.056832 2.428976 1.760253 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531820 -1.123199 0.371614 2 6 0 0.000000 -0.768297 -1.031125 3 6 0 0.000000 0.768297 -1.031125 4 6 0 -0.531820 1.123199 0.371614 5 6 0 0.000000 0.000000 1.308706 6 1 0 0.796228 0.369518 1.964034 7 1 0 -0.796228 -0.369518 1.964034 8 1 0 -0.229490 2.124069 0.698341 9 1 0 -1.629120 1.112021 0.358804 10 1 0 -0.598603 1.204652 -1.838780 11 1 0 1.028464 1.136271 -1.151453 12 1 0 -1.028464 -1.136271 -1.151453 13 1 0 0.598603 -1.204652 -1.838780 14 1 0 0.229490 -2.124069 0.698341 15 1 0 1.629120 -1.112021 0.358804 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4618451 6.4524270 3.7252109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17302 -10.17289 -10.17284 -10.17269 -10.17256 Alpha occ. eigenvalues -- -0.82126 -0.69788 -0.69762 -0.56173 -0.55457 Alpha occ. eigenvalues -- -0.47164 -0.46816 -0.40688 -0.40552 -0.33099 Alpha occ. eigenvalues -- -0.33049 -0.32612 -0.32274 -0.31765 -0.30920 Alpha virt. eigenvalues -- 0.08546 0.10077 0.14733 0.14787 0.17190 Alpha virt. eigenvalues -- 0.17842 0.17914 0.18666 0.19238 0.19271 Alpha virt. eigenvalues -- 0.21666 0.25343 0.25971 0.30148 0.31419 Alpha virt. eigenvalues -- 0.51355 0.54576 0.55150 0.57959 0.58987 Alpha virt. eigenvalues -- 0.59453 0.65610 0.66420 0.67586 0.67698 Alpha virt. eigenvalues -- 0.72855 0.75159 0.80836 0.82292 0.85633 Alpha virt. eigenvalues -- 0.86766 0.87503 0.89561 0.89637 0.93764 Alpha virt. eigenvalues -- 0.93834 0.95568 0.95688 0.97189 1.02084 Alpha virt. eigenvalues -- 1.18189 1.31902 1.34340 1.34519 1.57206 Alpha virt. eigenvalues -- 1.63441 1.66185 1.78826 1.80140 1.81705 Alpha virt. eigenvalues -- 1.86234 1.91068 1.97689 1.99989 2.01665 Alpha virt. eigenvalues -- 2.05376 2.06680 2.08795 2.17354 2.23694 Alpha virt. eigenvalues -- 2.24987 2.38201 2.38546 2.44086 2.53206 Alpha virt. eigenvalues -- 2.54501 2.61894 2.61975 2.63154 2.83839 Alpha virt. eigenvalues -- 4.14268 4.27340 4.27511 4.54665 4.61049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014829 0.387820 -0.067820 -0.069393 0.379270 -0.032551 2 C 0.387820 5.012335 0.382720 -0.067820 -0.069636 0.003841 3 C -0.067820 0.382720 5.012335 0.387820 -0.069636 0.002748 4 C -0.069393 -0.067820 0.387820 5.014829 0.379270 -0.034341 5 C 0.379270 -0.069636 -0.069636 0.379270 5.024740 0.375694 6 H -0.032551 0.003841 0.002748 -0.034341 0.375694 0.596832 7 H -0.034341 0.002748 0.003841 -0.032551 0.375694 -0.038312 8 H 0.004679 0.005260 -0.030341 0.371790 -0.032113 -0.007927 9 H 0.001361 -0.000232 -0.039347 0.377229 -0.036013 0.004626 10 H 0.005448 -0.029841 0.370317 -0.031074 0.005376 -0.000131 11 H -0.001658 -0.041004 0.376749 -0.038886 -0.000680 0.000644 12 H -0.038886 0.376749 -0.041004 -0.001658 -0.000680 -0.000059 13 H -0.031074 0.370317 -0.029841 0.005448 0.005376 -0.000184 14 H 0.371790 -0.030341 0.005260 0.004679 -0.032113 0.003355 15 H 0.377229 -0.039347 -0.000232 0.001361 -0.036013 -0.009423 7 8 9 10 11 12 1 C -0.034341 0.004679 0.001361 0.005448 -0.001658 -0.038886 2 C 0.002748 0.005260 -0.000232 -0.029841 -0.041004 0.376749 3 C 0.003841 -0.030341 -0.039347 0.370317 0.376749 -0.041004 4 C -0.032551 0.371790 0.377229 -0.031074 -0.038886 -0.001658 5 C 0.375694 -0.032113 -0.036013 0.005376 -0.000680 -0.000680 6 H -0.038312 -0.007927 0.004626 -0.000131 0.000644 -0.000059 7 H 0.596832 0.003355 -0.009423 -0.000184 -0.000059 0.000644 8 H 0.003355 0.595568 -0.037880 0.001782 -0.006624 -0.000064 9 H -0.009423 -0.037880 0.604732 -0.006635 0.005487 0.002573 10 H -0.000184 0.001782 -0.006635 0.595721 -0.037569 -0.005597 11 H -0.000059 -0.006624 0.005487 -0.037569 0.610035 0.005756 12 H 0.000644 -0.000064 0.002573 -0.005597 0.005756 0.610035 13 H -0.000131 -0.000189 -0.000120 0.001014 -0.005597 -0.037569 14 H -0.007927 -0.000114 -0.000119 -0.000189 -0.000064 -0.006624 15 H 0.004626 -0.000119 -0.000069 -0.000120 0.002573 0.005487 13 14 15 1 C -0.031074 0.371790 0.377229 2 C 0.370317 -0.030341 -0.039347 3 C -0.029841 0.005260 -0.000232 4 C 0.005448 0.004679 0.001361 5 C 0.005376 -0.032113 -0.036013 6 H -0.000184 0.003355 -0.009423 7 H -0.000131 -0.007927 0.004626 8 H -0.000189 -0.000114 -0.000119 9 H -0.000120 -0.000119 -0.000069 10 H 0.001014 -0.000189 -0.000120 11 H -0.005597 -0.000064 0.002573 12 H -0.037569 -0.006624 0.005487 13 H 0.595721 0.001782 -0.006635 14 H 0.001782 0.595568 -0.037880 15 H -0.006635 -0.037880 0.604732 Mulliken charges: 1 1 C -0.266701 2 C -0.263570 3 C -0.263570 4 C -0.266701 5 C -0.268534 6 H 0.135188 7 H 0.135188 8 H 0.132939 9 H 0.133831 10 H 0.131682 11 H 0.130898 12 H 0.130898 13 H 0.131682 14 H 0.132939 15 H 0.133831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000069 2 C -0.000990 3 C -0.000990 4 C 0.000069 5 C 0.001841 Electronic spatial extent (au): = 414.6626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0062 Tot= 0.0062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5075 YY= -33.3498 ZZ= -33.4716 XY= 0.3365 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6021 YY= -0.2402 ZZ= -0.3619 XY= 0.3365 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4167 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0680 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4714 XYZ= 0.8767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.8913 YYYY= -226.7819 ZZZZ= -247.5754 XXXY= 25.8560 XXXZ= 0.0000 YYYX= 27.6126 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.2692 XXZZ= -55.3057 YYZZ= -78.8352 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.5139 N-N= 1.869244637018D+02 E-N=-8.277648929819D+02 KE= 1.945496250799D+02 Symmetry A KE= 1.145720450759D+02 Symmetry B KE= 7.997758000391D+01 B after Tr= -0.005592 -0.002974 0.009194 Rot= 0.999999 0.000292 -0.000655 -0.001490 Ang= 0.19 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,5,D9,0 H,2,B12,1,A11,5,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.54157858 B2=1.53659439 B3=1.54157858 B4=1.55645473 B5=1.09543463 B6=1.09543463 B7=1.09539663 B8=1.0974316 B9=1.0959184 B10=1.09891853 B11=1.09891853 B12=1.0959184 B13=1.09539663 B14=1.0974316 A1=103.31002292 A2=103.31002292 A3=105.2975376 A4=111.41434961 A5=110.8086153 A6=112.73977509 A7=109.38880373 A8=113.46340929 A9=109.56345659 A10=110.20695723 A11=112.98519606 A12=112.73977509 A13=109.38880373 D1=-41.52643503 D2=33.53930764 D3=107.82846428 D4=-133.76961814 D5=156.76659418 D6=-84.58578093 D7=-164.21879531 D8=75.90991784 D9=-83.44434287 D10=156.54945637 D11=156.76659418 D12=-84.58578093 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H10\SBLOCK\22-Jan-2018\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10\\0,1\C,-0.01250945 52,-0.0061570302,-0.0135555656\C,0.0172308102,0.0444694797,1.526904426 1\C,1.5165695318,-0.0317161496,1.8544734541\C,2.0420667813,-1.09269485 17,0.8672341987\C,1.1803725626,-0.9207268964,-0.4174686584\H,1.7595584 816,-0.4687143816,-1.229998901\H,0.8327931554,-1.8920563625,-0.7858226 477\H,3.1154481969,-0.9945963975,0.6719835961\H,1.8871920908,-2.093083 9921,1.2910165822\H,1.7223205416,-0.2821433653,2.9013688052\H,1.987172 762,0.9406259065,1.6527175036\H,-0.4958988036,-0.8325182978,1.94548819 98\H,-0.4739622101,0.9349256547,1.9353825305\H,-0.9704188868,-0.363171 1696,-0.4070580344\H,0.1378380831,1.0043830635,-0.4142555125\\Version= EM64L-G09RevD.01\State=1-A\HF=-196.5570789\RMSD=8.564e-09\RMSF=6.868e- 05\Dipole=0.0004345,-0.0009742,-0.0022152\Quadrupole=-0.1079258,0.3108 687,-0.2029429,0.3026637,-0.1014921,-0.1956892\PG=C02 [C2(C1),X(C4H10) ]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:24:40 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/200919/Gau-10711.chk" ----- C5H10 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0147117077,-0.0094275364,-0.012549129 C,0,0.0150285577,0.0411989734,1.5279108627 C,0,1.5143672793,-0.0349866559,1.8554798907 C,0,2.0398645287,-1.095965358,0.8682406353 C,0,1.1781703101,-0.9239974026,-0.4164622219 H,0,1.7573562291,-0.4719848879,-1.2289924645 H,0,0.8305909028,-1.8953268687,-0.7848162111 H,0,3.1132459444,-0.9978669038,0.6729900327 H,0,1.8849898383,-2.0963544983,1.2920230188 H,0,1.720118289,-0.2854138716,2.9023752417 H,0,1.9849705095,0.9373554002,1.6537239401 H,0,-0.4981010561,-0.8357888041,1.9464946363 H,0,-0.4761644626,0.9316551484,1.9363889671 H,0,-0.9726211393,-0.3664416759,-0.4060515978 H,0,0.1356358306,1.0011125572,-0.4132490759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5565 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5366 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5416 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5565 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0954 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.2975 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.7398 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.3888 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 112.6735 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 109.9575 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.7835 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.31 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.207 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 112.9852 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.5635 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 113.4634 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 107.2878 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.31 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 113.4634 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 109.5635 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 112.9852 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 110.207 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 107.2878 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 105.2975 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 112.7398 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 109.3888 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 112.6735 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 109.9575 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.7835 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 105.9636 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 110.8086 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 111.4143 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 111.4143 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 110.8086 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 106.5127 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 33.5393 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) -83.4443 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 156.5495 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 156.7666 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,12) 39.7829 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,13) -80.2233 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -84.5858 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,12) 158.4306 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,13) 38.4244 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -12.7744 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -133.7696 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 107.8285 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,4) -136.044 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,6) 102.9608 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,7) -15.4411 calculate D2E/DX2 analytically ! ! D16 D(15,1,5,4) 104.9672 calculate D2E/DX2 analytically ! ! D17 D(15,1,5,6) -16.028 calculate D2E/DX2 analytically ! ! D18 D(15,1,5,7) -134.4299 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -41.5264 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -164.2188 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 75.9099 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) 75.9099 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,10) -46.7824 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,11) -166.6537 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) -164.2188 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,10) 73.0888 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) -46.7824 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 33.5393 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 156.7666 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) -84.5858 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) 156.5495 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,8) -80.2233 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,9) 38.4244 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,5) -83.4443 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,8) 39.7829 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,9) 158.4306 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) -12.7744 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 107.8285 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,7) -133.7696 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,1) -136.044 calculate D2E/DX2 analytically ! ! D41 D(8,4,5,6) -15.4411 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,7) 102.9608 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,1) 104.9672 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,6) -134.4299 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,7) -16.028 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 -0.014712 -0.009428 -0.012549 2 6 0 0.015029 0.041199 1.527911 3 6 0 1.514367 -0.034987 1.855480 4 6 0 2.039865 -1.095965 0.868241 5 6 0 1.178170 -0.923997 -0.416462 6 1 0 1.757356 -0.471985 -1.228992 7 1 0 0.830591 -1.895327 -0.784816 8 1 0 3.113246 -0.997867 0.672990 9 1 0 1.884990 -2.096354 1.292023 10 1 0 1.720118 -0.285414 2.902375 11 1 0 1.984971 0.937355 1.653724 12 1 0 -0.498101 -0.835789 1.946495 13 1 0 -0.476164 0.931655 1.936389 14 1 0 -0.972621 -0.366442 -0.406052 15 1 0 0.135636 1.001113 -0.413249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541579 0.000000 3 C 2.414181 1.536594 0.000000 4 C 2.485486 2.414181 1.541579 0.000000 5 C 1.556455 2.462740 2.462740 1.556455 0.000000 6 H 2.198617 3.301451 3.124737 2.206252 1.095435 7 H 2.206252 3.124737 3.301451 2.198617 1.095435 8 H 3.351283 3.377795 2.209487 1.095397 2.221909 9 H 3.109025 2.849830 2.168890 1.097432 2.189278 10 H 3.403320 2.214308 1.095918 2.212902 3.422890 11 H 2.769764 2.167855 1.098919 2.180457 2.898488 12 H 2.180457 1.098919 2.167855 2.769764 2.898488 13 H 2.212902 1.095918 2.214308 3.403320 3.422890 14 H 1.095397 2.209487 3.377795 3.351283 2.221909 15 H 1.097432 2.168890 2.849830 3.109025 2.189278 6 7 8 9 10 6 H 0.000000 7 H 1.755588 0.000000 8 H 2.394269 2.853270 0.000000 9 H 3.001731 2.337826 1.760253 0.000000 10 H 4.135746 4.120493 2.723702 2.428976 0.000000 11 H 3.216847 3.911925 2.445390 3.056832 1.767609 12 H 3.911925 3.216847 3.832742 2.774253 2.477321 13 H 4.120493 4.135746 4.266509 3.893469 2.690361 14 H 2.853270 2.394269 4.272861 3.747265 4.266509 15 H 2.337826 3.001731 3.747265 3.944933 3.893469 11 12 13 14 15 11 H 0.000000 12 H 3.065192 0.000000 13 H 2.477321 1.767609 0.000000 14 H 3.832742 2.445390 2.723702 0.000000 15 H 2.774253 3.056832 2.428976 1.760253 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531820 -1.123199 0.371614 2 6 0 0.000000 -0.768297 -1.031125 3 6 0 0.000000 0.768297 -1.031125 4 6 0 -0.531820 1.123199 0.371614 5 6 0 0.000000 0.000000 1.308706 6 1 0 0.796228 0.369518 1.964034 7 1 0 -0.796228 -0.369518 1.964034 8 1 0 -0.229490 2.124069 0.698341 9 1 0 -1.629120 1.112021 0.358804 10 1 0 -0.598603 1.204652 -1.838780 11 1 0 1.028464 1.136271 -1.151453 12 1 0 -1.028464 -1.136271 -1.151453 13 1 0 0.598603 -1.204652 -1.838780 14 1 0 0.229490 -2.124069 0.698341 15 1 0 1.629120 -1.112021 0.358804 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4618451 6.4524270 3.7252109 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 49 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9244637018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 95 RedAO= T EigKep= 3.00D-03 NBF= 49 46 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 49 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200919/Gau-10711.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=15657475. 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) = -196.557078944 A.U. after 1 cycles NFock= 1 Conv=0.60D-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 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 symmetry-blocked form, NReq=15615024. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 5.56D-15 3.70D-09 XBig12= 2.99D+01 2.07D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.56D-15 3.70D-09 XBig12= 1.09D+00 2.34D-01. 27 vectors produced by pass 2 Test12= 5.56D-15 3.70D-09 XBig12= 1.94D-02 2.30D-02. 27 vectors produced by pass 3 Test12= 5.56D-15 3.70D-09 XBig12= 8.85D-05 1.86D-03. 27 vectors produced by pass 4 Test12= 5.56D-15 3.70D-09 XBig12= 1.30D-07 8.22D-05. 19 vectors produced by pass 5 Test12= 5.56D-15 3.70D-09 XBig12= 7.46D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 5.56D-15 3.70D-09 XBig12= 6.01D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 157 with 27 vectors. Isotropic polarizability for W= 0.000000 50.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17302 -10.17289 -10.17284 -10.17269 -10.17256 Alpha occ. eigenvalues -- -0.82126 -0.69788 -0.69762 -0.56173 -0.55457 Alpha occ. eigenvalues -- -0.47164 -0.46816 -0.40688 -0.40552 -0.33099 Alpha occ. eigenvalues -- -0.33049 -0.32613 -0.32274 -0.31765 -0.30920 Alpha virt. eigenvalues -- 0.08546 0.10077 0.14733 0.14787 0.17190 Alpha virt. eigenvalues -- 0.17842 0.17914 0.18666 0.19238 0.19271 Alpha virt. eigenvalues -- 0.21666 0.25343 0.25971 0.30148 0.31419 Alpha virt. eigenvalues -- 0.51355 0.54576 0.55150 0.57959 0.58987 Alpha virt. eigenvalues -- 0.59453 0.65610 0.66420 0.67586 0.67698 Alpha virt. eigenvalues -- 0.72855 0.75159 0.80836 0.82292 0.85633 Alpha virt. eigenvalues -- 0.86766 0.87503 0.89561 0.89637 0.93764 Alpha virt. eigenvalues -- 0.93834 0.95568 0.95688 0.97189 1.02084 Alpha virt. eigenvalues -- 1.18189 1.31902 1.34340 1.34519 1.57206 Alpha virt. eigenvalues -- 1.63441 1.66185 1.78826 1.80140 1.81705 Alpha virt. eigenvalues -- 1.86234 1.91068 1.97689 1.99989 2.01665 Alpha virt. eigenvalues -- 2.05376 2.06680 2.08795 2.17354 2.23694 Alpha virt. eigenvalues -- 2.24987 2.38201 2.38546 2.44086 2.53206 Alpha virt. eigenvalues -- 2.54501 2.61894 2.61975 2.63154 2.83839 Alpha virt. eigenvalues -- 4.14268 4.27340 4.27511 4.54665 4.61049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014829 0.387820 -0.067820 -0.069393 0.379270 -0.032551 2 C 0.387820 5.012334 0.382720 -0.067820 -0.069636 0.003841 3 C -0.067820 0.382720 5.012334 0.387820 -0.069636 0.002748 4 C -0.069393 -0.067820 0.387820 5.014829 0.379270 -0.034341 5 C 0.379270 -0.069636 -0.069636 0.379270 5.024740 0.375694 6 H -0.032551 0.003841 0.002748 -0.034341 0.375694 0.596832 7 H -0.034341 0.002748 0.003841 -0.032551 0.375694 -0.038312 8 H 0.004679 0.005260 -0.030341 0.371790 -0.032113 -0.007927 9 H 0.001361 -0.000232 -0.039346 0.377229 -0.036013 0.004626 10 H 0.005448 -0.029841 0.370317 -0.031074 0.005376 -0.000131 11 H -0.001658 -0.041004 0.376749 -0.038886 -0.000680 0.000644 12 H -0.038886 0.376749 -0.041004 -0.001658 -0.000680 -0.000059 13 H -0.031074 0.370317 -0.029841 0.005448 0.005376 -0.000184 14 H 0.371790 -0.030341 0.005260 0.004679 -0.032113 0.003355 15 H 0.377229 -0.039346 -0.000232 0.001361 -0.036013 -0.009423 7 8 9 10 11 12 1 C -0.034341 0.004679 0.001361 0.005448 -0.001658 -0.038886 2 C 0.002748 0.005260 -0.000232 -0.029841 -0.041004 0.376749 3 C 0.003841 -0.030341 -0.039346 0.370317 0.376749 -0.041004 4 C -0.032551 0.371790 0.377229 -0.031074 -0.038886 -0.001658 5 C 0.375694 -0.032113 -0.036013 0.005376 -0.000680 -0.000680 6 H -0.038312 -0.007927 0.004626 -0.000131 0.000644 -0.000059 7 H 0.596832 0.003355 -0.009423 -0.000184 -0.000059 0.000644 8 H 0.003355 0.595568 -0.037880 0.001782 -0.006624 -0.000064 9 H -0.009423 -0.037880 0.604732 -0.006635 0.005487 0.002573 10 H -0.000184 0.001782 -0.006635 0.595721 -0.037569 -0.005597 11 H -0.000059 -0.006624 0.005487 -0.037569 0.610035 0.005756 12 H 0.000644 -0.000064 0.002573 -0.005597 0.005756 0.610035 13 H -0.000131 -0.000189 -0.000120 0.001014 -0.005597 -0.037569 14 H -0.007927 -0.000114 -0.000119 -0.000189 -0.000064 -0.006624 15 H 0.004626 -0.000119 -0.000069 -0.000120 0.002573 0.005487 13 14 15 1 C -0.031074 0.371790 0.377229 2 C 0.370317 -0.030341 -0.039346 3 C -0.029841 0.005260 -0.000232 4 C 0.005448 0.004679 0.001361 5 C 0.005376 -0.032113 -0.036013 6 H -0.000184 0.003355 -0.009423 7 H -0.000131 -0.007927 0.004626 8 H -0.000189 -0.000114 -0.000119 9 H -0.000120 -0.000119 -0.000069 10 H 0.001014 -0.000189 -0.000120 11 H -0.005597 -0.000064 0.002573 12 H -0.037569 -0.006624 0.005487 13 H 0.595721 0.001782 -0.006635 14 H 0.001782 0.595568 -0.037880 15 H -0.006635 -0.037880 0.604732 Mulliken charges: 1 1 C -0.266702 2 C -0.263569 3 C -0.263569 4 C -0.266702 5 C -0.268534 6 H 0.135188 7 H 0.135188 8 H 0.132939 9 H 0.133831 10 H 0.131682 11 H 0.130897 12 H 0.130897 13 H 0.131682 14 H 0.132939 15 H 0.133831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000069 2 C -0.000989 3 C -0.000989 4 C 0.000069 5 C 0.001842 APT charges: 1 1 C 0.106355 2 C 0.107300 3 C 0.107300 4 C 0.106355 5 C 0.099390 6 H -0.052829 7 H -0.052829 8 H -0.050889 9 H -0.055155 10 H -0.049652 11 H -0.054825 12 H -0.054825 13 H -0.049652 14 H -0.050889 15 H -0.055155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000311 2 C 0.002823 3 C 0.002823 4 C 0.000311 5 C -0.006268 Electronic spatial extent (au): = 414.6626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0062 Tot= 0.0062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5075 YY= -33.3498 ZZ= -33.4716 XY= 0.3365 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6021 YY= -0.2402 ZZ= -0.3619 XY= 0.3365 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4167 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0680 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4714 XYZ= 0.8767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.8913 YYYY= -226.7819 ZZZZ= -247.5754 XXXY= 25.8560 XXXZ= 0.0000 YYYX= 27.6126 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.2692 XXZZ= -55.3057 YYZZ= -78.8352 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.5139 N-N= 1.869244637018D+02 E-N=-8.277648909947D+02 KE= 1.945496245220D+02 Symmetry A KE= 1.145720446374D+02 Symmetry B KE= 7.997757988460D+01 Exact polarizability: 47.840 -1.436 51.387 0.000 0.000 51.846 Approx polarizability: 68.700 0.673 66.615 0.000 0.000 66.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -33.9128 -13.8259 -2.6476 -0.0010 0.0005 0.0007 Low frequencies --- 34.6220 267.8692 552.9998 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7789282 0.5037826 0.4447137 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 B A B Frequencies -- -18.7413 267.8673 552.9983 Red. masses -- 1.5591 1.5991 1.7161 Frc consts -- 0.0003 0.0676 0.3092 IR Inten -- 0.0023 0.0021 1.2266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.01 -0.06 -0.05 0.04 0.03 -0.06 0.06 2 6 0.04 0.03 -0.03 0.13 0.00 -0.04 0.02 0.10 0.11 3 6 0.04 0.03 0.03 -0.13 0.00 -0.04 0.02 0.10 -0.11 4 6 -0.10 -0.06 -0.01 0.06 0.05 0.04 0.03 -0.06 -0.06 5 6 0.12 0.07 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 6 1 0.30 0.18 -0.28 0.02 -0.06 0.02 -0.08 -0.05 0.09 7 1 0.30 0.18 0.28 -0.02 0.06 0.02 -0.08 -0.05 -0.09 8 1 -0.34 0.01 0.00 0.26 0.01 -0.02 -0.18 -0.03 0.06 9 1 -0.10 -0.32 -0.07 0.06 0.22 0.18 0.03 -0.24 -0.16 10 1 0.11 0.05 -0.01 -0.36 -0.14 0.05 -0.28 -0.12 -0.01 11 1 0.05 0.04 0.15 -0.23 0.19 -0.26 -0.09 0.30 -0.37 12 1 0.05 0.04 -0.15 0.23 -0.19 -0.26 -0.09 0.30 0.37 13 1 0.11 0.05 0.01 0.36 0.14 0.05 -0.28 -0.12 0.01 14 1 -0.34 0.01 0.00 -0.26 -0.01 -0.02 -0.18 -0.03 -0.06 15 1 -0.10 -0.32 0.07 -0.06 -0.22 0.18 0.03 -0.24 0.16 4 5 6 A B A Frequencies -- 619.1045 774.1349 828.4136 Red. masses -- 2.4922 1.1710 1.6378 Frc consts -- 0.5628 0.4135 0.6622 IR Inten -- 0.1701 0.8855 0.1837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.02 0.03 0.02 0.00 0.05 0.09 0.00 2 6 -0.04 0.01 -0.10 -0.04 -0.01 -0.03 0.03 0.07 -0.07 3 6 0.04 -0.01 -0.10 -0.04 -0.01 0.03 -0.03 -0.07 -0.07 4 6 0.12 -0.15 0.02 0.03 0.02 0.00 -0.05 -0.09 0.00 5 6 0.00 0.00 0.20 0.07 0.05 0.00 0.00 0.00 0.12 6 1 0.05 -0.09 0.18 -0.22 -0.12 0.45 -0.06 0.14 0.11 7 1 -0.05 0.09 0.18 -0.22 -0.12 -0.45 0.06 -0.14 0.11 8 1 -0.20 -0.04 -0.01 -0.27 0.14 -0.09 0.35 -0.15 -0.18 9 1 0.12 -0.42 -0.12 0.03 -0.31 0.01 -0.05 0.29 0.19 10 1 -0.17 0.06 0.10 0.05 0.10 0.03 0.19 0.10 -0.15 11 1 0.01 0.01 -0.32 0.02 -0.14 0.07 0.03 -0.10 0.23 12 1 -0.01 -0.01 -0.32 0.02 -0.14 -0.07 -0.03 0.10 0.23 13 1 0.17 -0.06 0.10 0.05 0.10 -0.03 -0.19 -0.10 -0.15 14 1 0.20 0.04 -0.01 -0.27 0.14 0.09 -0.35 0.15 -0.18 15 1 -0.12 0.42 -0.12 0.03 -0.31 -0.01 0.05 -0.29 0.19 7 8 9 B A B Frequencies -- 875.9510 889.1095 907.7712 Red. masses -- 2.0387 3.4938 2.1548 Frc consts -- 0.9216 1.6272 1.0462 IR Inten -- 0.4921 0.3643 1.3777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.12 -0.09 0.23 0.02 -0.09 0.12 -0.08 2 6 0.09 -0.09 -0.09 0.01 0.04 0.11 0.05 -0.03 0.11 3 6 0.09 -0.09 0.09 -0.01 -0.04 0.11 0.05 -0.03 -0.11 4 6 0.00 0.04 0.12 0.09 -0.23 0.02 -0.09 0.12 0.08 5 6 -0.07 0.11 0.00 0.00 0.00 -0.29 0.08 -0.09 0.00 6 1 -0.02 0.04 -0.02 -0.04 0.06 -0.28 0.10 -0.31 0.11 7 1 -0.02 0.04 0.02 0.04 -0.06 -0.28 0.10 -0.31 -0.11 8 1 -0.17 0.10 0.07 0.28 -0.33 0.15 -0.14 0.11 0.13 9 1 0.00 -0.08 -0.07 0.09 -0.04 0.09 -0.09 0.00 0.19 10 1 -0.32 -0.29 0.28 -0.11 0.04 0.23 0.15 -0.31 -0.34 11 1 -0.07 0.22 -0.28 -0.03 0.00 0.09 0.03 0.03 -0.03 12 1 -0.07 0.22 0.28 0.03 0.00 0.09 0.03 0.03 0.03 13 1 -0.32 -0.29 -0.28 0.11 -0.04 0.23 0.15 -0.31 0.34 14 1 -0.17 0.10 -0.07 -0.28 0.33 0.15 -0.14 0.11 -0.13 15 1 0.00 -0.08 0.07 -0.09 0.04 0.09 -0.09 0.00 -0.19 10 11 12 A B A Frequencies -- 915.0135 979.0847 1012.3892 Red. masses -- 2.3589 1.2330 1.2493 Frc consts -- 1.1636 0.6964 0.7544 IR Inten -- 1.3897 0.9489 0.4156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.11 -0.05 -0.04 0.03 0.05 0.00 0.02 2 6 0.02 0.17 0.12 0.02 0.00 -0.04 -0.08 0.03 0.00 3 6 -0.02 -0.17 0.12 0.02 0.00 0.04 0.08 -0.03 0.00 4 6 0.03 0.01 -0.11 -0.05 -0.04 -0.03 -0.05 0.00 0.02 5 6 0.00 0.00 0.06 0.07 0.03 0.00 0.00 0.00 0.01 6 1 0.05 -0.08 0.04 -0.08 -0.01 0.21 -0.15 0.33 0.01 7 1 -0.05 0.08 0.04 -0.08 -0.01 -0.21 0.15 -0.33 0.01 8 1 -0.02 0.11 -0.41 0.19 -0.04 -0.27 0.09 -0.11 0.21 9 1 0.03 -0.06 -0.15 -0.05 0.11 0.24 -0.05 0.23 -0.24 10 1 -0.08 -0.44 0.03 -0.05 -0.18 -0.01 -0.15 -0.21 0.07 11 1 -0.05 -0.13 0.00 -0.11 0.41 0.19 0.04 -0.03 -0.33 12 1 0.05 0.13 0.00 -0.11 0.41 -0.19 -0.04 0.03 -0.33 13 1 0.08 0.44 0.03 -0.05 -0.18 0.01 0.15 0.21 0.07 14 1 0.02 -0.11 -0.41 0.19 -0.04 0.27 -0.09 0.11 0.21 15 1 -0.03 0.06 -0.15 -0.05 0.11 -0.24 0.05 -0.23 -0.24 13 14 15 A B A Frequencies -- 1046.5764 1059.7300 1191.8564 Red. masses -- 1.7064 2.2970 1.4384 Frc consts -- 1.1012 1.5199 1.2039 IR Inten -- 0.0015 0.0168 0.0112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.11 -0.02 0.11 0.12 -0.03 0.03 -0.07 2 6 0.00 0.11 -0.07 0.00 -0.02 -0.10 0.02 -0.09 0.04 3 6 0.00 -0.11 -0.07 0.00 -0.02 0.10 -0.02 0.09 0.04 4 6 0.00 0.02 0.11 -0.02 0.11 -0.12 0.03 -0.03 -0.07 5 6 0.00 0.00 -0.08 0.05 -0.20 0.00 0.00 0.00 0.07 6 1 0.04 -0.12 -0.06 0.20 -0.30 -0.12 0.04 -0.06 0.05 7 1 -0.04 0.12 -0.06 0.20 -0.30 0.12 -0.04 0.06 0.05 8 1 -0.12 0.01 0.24 -0.08 0.19 -0.29 0.06 -0.17 0.32 9 1 0.00 -0.17 0.25 -0.02 0.06 -0.28 0.03 0.02 -0.07 10 1 0.15 -0.34 -0.31 -0.14 0.03 0.23 0.14 -0.40 -0.35 11 1 0.04 -0.21 -0.05 -0.04 0.05 -0.05 -0.03 0.14 0.11 12 1 -0.04 0.21 -0.05 -0.04 0.05 0.05 0.03 -0.14 0.11 13 1 -0.15 0.34 -0.31 -0.14 0.03 -0.23 -0.14 0.40 -0.35 14 1 0.12 -0.01 0.24 -0.08 0.19 0.29 -0.06 0.17 0.32 15 1 0.00 0.17 0.25 -0.02 0.06 0.28 -0.03 -0.02 -0.07 16 17 18 B B A Frequencies -- 1219.8812 1241.8111 1251.3662 Red. masses -- 1.4562 1.3594 1.4854 Frc consts -- 1.2767 1.2351 1.3704 IR Inten -- 0.2955 0.6211 0.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.05 0.05 0.05 -0.08 -0.03 0.00 2 6 -0.02 0.00 0.03 -0.04 -0.01 -0.06 0.12 0.03 0.00 3 6 -0.02 0.00 -0.03 -0.04 -0.01 0.06 -0.12 -0.03 0.00 4 6 0.09 0.01 0.03 0.05 0.05 -0.05 0.08 0.03 0.00 5 6 -0.14 -0.02 0.00 0.01 -0.06 0.00 0.00 0.00 0.01 6 1 0.10 -0.08 -0.26 -0.11 0.28 -0.04 -0.19 0.42 0.00 7 1 0.10 -0.08 0.26 -0.11 0.28 0.04 0.19 -0.42 0.00 8 1 -0.12 0.20 -0.36 -0.08 -0.06 0.41 -0.12 0.03 0.18 9 1 0.09 -0.24 0.18 0.05 -0.11 0.00 0.08 -0.06 -0.30 10 1 0.08 -0.04 -0.13 0.06 -0.30 -0.17 0.10 0.16 -0.06 11 1 -0.06 0.19 0.22 -0.09 0.15 0.21 -0.02 -0.24 0.13 12 1 -0.06 0.19 -0.22 -0.09 0.15 -0.21 0.02 0.24 0.13 13 1 0.08 -0.04 0.13 0.06 -0.30 0.17 -0.10 -0.16 -0.06 14 1 -0.12 0.20 0.36 -0.08 -0.06 -0.41 0.12 -0.03 0.18 15 1 0.09 -0.24 -0.18 0.05 -0.11 0.00 -0.08 0.06 -0.30 19 20 21 A B B Frequencies -- 1295.2363 1321.3169 1340.4751 Red. masses -- 1.1271 1.3429 1.1970 Frc consts -- 1.1141 1.3814 1.2672 IR Inten -- 0.8874 0.0005 0.4457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.01 0.02 0.07 0.02 -0.03 -0.03 2 6 -0.04 -0.04 0.00 0.01 -0.06 0.05 -0.04 0.01 0.00 3 6 0.04 0.04 0.00 0.01 -0.06 -0.05 -0.04 0.01 0.00 4 6 0.04 0.00 0.02 0.01 0.02 -0.07 0.02 -0.03 0.03 5 6 0.00 0.00 -0.02 -0.04 0.08 0.00 0.01 0.09 0.00 6 1 -0.19 0.42 -0.03 0.15 -0.31 -0.01 0.14 -0.31 0.06 7 1 0.19 -0.42 -0.03 0.15 -0.31 0.01 0.14 -0.31 -0.06 8 1 -0.02 0.12 -0.29 -0.01 -0.11 0.34 0.02 -0.04 0.05 9 1 0.04 -0.16 0.26 0.00 -0.07 0.19 0.03 0.14 -0.50 10 1 0.03 -0.17 -0.11 -0.07 0.28 0.20 0.05 -0.15 -0.15 11 1 -0.01 0.21 0.03 -0.06 0.20 0.16 -0.06 0.09 0.19 12 1 0.01 -0.21 0.03 -0.06 0.20 -0.16 -0.06 0.09 -0.19 13 1 -0.03 0.17 -0.11 -0.07 0.28 -0.20 0.05 -0.15 0.15 14 1 0.02 -0.12 -0.29 -0.01 -0.11 -0.34 0.02 -0.04 -0.05 15 1 -0.04 0.16 0.26 0.00 -0.07 -0.19 0.03 0.14 0.50 22 23 24 A B A Frequencies -- 1361.4684 1368.6350 1370.7586 Red. masses -- 1.2300 1.4811 1.4912 Frc consts -- 1.3433 1.6346 1.6508 IR Inten -- 0.0392 0.8607 0.7912 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.00 -0.02 0.06 0.01 0.05 0.10 2 6 0.03 -0.06 0.04 0.00 0.07 -0.09 0.04 -0.09 0.02 3 6 -0.03 0.06 0.04 0.00 0.07 0.09 -0.04 0.09 0.02 4 6 -0.02 0.00 -0.06 0.00 -0.02 -0.06 -0.01 -0.05 0.10 5 6 0.00 0.00 0.02 -0.06 0.08 0.00 0.00 0.00 -0.04 6 1 -0.02 0.07 0.00 0.15 -0.32 -0.03 0.05 -0.11 -0.04 7 1 0.02 -0.07 0.00 0.15 -0.32 0.03 -0.05 0.11 -0.04 8 1 0.01 -0.04 0.04 0.06 -0.08 0.05 0.02 0.10 -0.39 9 1 -0.02 -0.07 0.38 0.00 -0.10 0.29 0.00 0.13 -0.34 10 1 -0.01 0.04 0.03 0.04 -0.31 -0.14 0.10 -0.13 -0.21 11 1 0.12 -0.47 -0.31 0.08 -0.27 -0.23 0.07 -0.25 -0.17 12 1 -0.12 0.47 -0.31 0.08 -0.27 0.23 -0.07 0.25 -0.17 13 1 0.01 -0.04 0.03 0.04 -0.31 0.14 -0.10 0.13 -0.21 14 1 -0.01 0.04 0.04 0.06 -0.08 -0.05 -0.02 -0.10 -0.39 15 1 0.02 0.07 0.38 0.00 -0.10 -0.29 0.00 -0.13 -0.34 25 26 27 A B A Frequencies -- 1515.7976 1521.9998 1526.2865 Red. masses -- 1.0783 1.0886 1.0934 Frc consts -- 1.4597 1.4858 1.5007 IR Inten -- 0.0507 2.8800 0.9488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.01 0.01 0.02 0.02 0.04 0.04 0.01 0.03 0.03 3 6 -0.01 -0.01 0.02 0.02 0.04 -0.04 -0.01 -0.03 0.03 4 6 -0.03 0.03 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.06 6 1 -0.21 -0.09 0.29 0.00 0.01 -0.01 0.28 0.11 -0.37 7 1 0.21 0.09 0.29 0.00 0.01 0.01 -0.28 -0.11 -0.37 8 1 0.36 -0.09 -0.02 0.03 0.00 -0.01 0.03 -0.01 0.01 9 1 -0.01 -0.36 -0.11 0.00 -0.03 0.01 0.00 -0.03 0.00 10 1 0.17 0.10 -0.06 -0.41 -0.21 0.17 0.30 0.17 -0.10 11 1 -0.06 0.09 -0.18 0.16 -0.26 0.40 -0.12 0.19 -0.29 12 1 0.06 -0.09 -0.18 0.16 -0.26 -0.40 0.12 -0.19 -0.29 13 1 -0.17 -0.10 -0.06 -0.41 -0.21 -0.17 -0.30 -0.17 -0.10 14 1 -0.36 0.09 -0.02 0.03 0.00 0.01 -0.03 0.01 0.01 15 1 0.01 0.36 -0.11 0.00 -0.03 -0.01 0.00 0.03 0.00 28 29 30 B A A Frequencies -- 1527.7140 1553.2968 3034.8372 Red. masses -- 1.0873 1.1064 1.0715 Frc consts -- 1.4952 1.5727 5.8143 IR Inten -- 2.5900 0.0263 19.8476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 3 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.04 -0.02 0.02 4 6 -0.03 0.05 0.02 -0.02 0.03 0.01 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 0.21 0.10 -0.29 -0.03 -0.01 -0.02 7 1 -0.01 0.01 0.00 -0.21 -0.10 -0.29 0.03 0.01 -0.02 8 1 0.48 -0.11 -0.04 0.32 -0.07 -0.02 -0.02 -0.06 -0.02 9 1 -0.01 -0.48 -0.16 -0.01 -0.31 -0.11 -0.07 0.00 0.00 10 1 0.02 0.02 -0.01 -0.23 -0.12 0.07 -0.10 0.06 -0.11 11 1 -0.01 0.02 -0.02 0.09 -0.14 0.22 0.64 0.22 -0.07 12 1 -0.01 0.02 0.02 -0.09 0.14 0.22 -0.64 -0.22 -0.07 13 1 0.02 0.02 0.01 0.23 0.12 0.07 0.10 -0.06 -0.11 14 1 0.48 -0.11 0.04 -0.32 0.07 -0.02 0.02 0.06 -0.02 15 1 -0.01 -0.48 0.16 0.01 0.31 -0.11 0.07 0.00 0.00 31 32 33 B A B Frequencies -- 3039.8058 3047.4771 3048.0181 Red. masses -- 1.0660 1.0637 1.0645 Frc consts -- 5.8034 5.8201 5.8268 IR Inten -- 38.7276 0.0168 52.3123 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 -0.02 0.01 0.04 -0.02 0.01 2 6 -0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 3 6 -0.03 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 4 6 0.02 0.00 0.00 -0.04 0.02 0.01 0.04 -0.02 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 6 1 0.04 0.02 0.03 0.20 0.09 0.15 0.08 0.04 0.07 7 1 0.04 0.02 -0.03 -0.20 -0.09 0.15 0.08 0.04 -0.07 8 1 0.01 0.01 0.01 -0.10 -0.26 -0.09 0.09 0.25 0.08 9 1 -0.27 -0.01 0.00 0.57 0.02 0.01 -0.57 -0.02 -0.01 10 1 -0.17 0.11 -0.21 -0.06 0.05 -0.08 0.12 -0.09 0.16 11 1 0.55 0.19 -0.05 0.02 0.00 0.00 -0.16 -0.06 0.01 12 1 0.55 0.19 0.05 -0.02 0.00 0.00 -0.16 -0.06 -0.01 13 1 -0.17 0.11 0.21 0.06 -0.05 -0.08 0.12 -0.09 -0.16 14 1 0.01 0.01 -0.01 0.10 0.26 -0.09 0.09 0.25 -0.08 15 1 -0.27 -0.01 0.00 -0.57 -0.02 0.01 -0.57 -0.02 0.01 34 35 36 A B A Frequencies -- 3065.0253 3083.3888 3093.1001 Red. masses -- 1.0644 1.0974 1.0908 Frc consts -- 5.8914 6.1470 6.1488 IR Inten -- 53.7779 38.2494 15.6945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.04 -0.01 0.00 -0.02 0.01 2 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 -0.02 -0.04 3 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.02 -0.04 4 6 0.02 0.00 0.00 0.02 0.04 0.01 0.00 0.02 0.01 5 6 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 0.01 6 1 0.48 0.22 0.36 0.31 0.15 0.26 -0.08 -0.04 -0.06 7 1 -0.48 -0.22 0.36 0.31 0.15 -0.26 0.08 0.04 -0.06 8 1 0.01 0.01 0.00 -0.15 -0.48 -0.16 -0.08 -0.25 -0.08 9 1 -0.27 -0.01 0.00 -0.10 0.01 0.00 0.03 0.00 0.00 10 1 0.06 -0.05 0.08 0.09 -0.06 0.12 0.35 -0.25 0.46 11 1 0.03 0.01 0.00 0.00 0.00 0.00 0.10 0.04 -0.02 12 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.04 -0.02 13 1 -0.06 0.05 0.08 0.09 -0.06 -0.12 -0.35 0.25 0.46 14 1 -0.01 -0.01 0.00 -0.15 -0.48 0.16 0.08 0.25 -0.08 15 1 0.27 0.01 0.00 -0.10 0.01 0.00 -0.03 0.00 0.00 37 38 39 B A B Frequencies -- 3096.9379 3098.1665 3113.0097 Red. masses -- 1.1034 1.1022 1.1058 Frc consts -- 6.2352 6.2333 6.3139 IR Inten -- 32.2118 20.9763 112.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 -0.01 0.03 0.03 -0.01 2 6 -0.05 0.01 0.03 0.02 0.00 -0.01 0.02 0.00 -0.01 3 6 -0.05 0.01 -0.03 -0.02 0.00 -0.01 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.03 0.03 0.01 5 6 0.04 0.02 0.00 0.00 0.00 -0.01 0.06 0.03 0.00 6 1 -0.21 -0.10 -0.17 0.06 0.02 0.04 -0.33 -0.15 -0.28 7 1 -0.21 -0.10 0.17 -0.06 -0.02 0.04 -0.33 -0.15 0.28 8 1 -0.02 -0.06 -0.02 0.16 0.53 0.17 -0.11 -0.35 -0.11 9 1 0.03 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 10 1 0.31 -0.22 0.41 0.12 -0.09 0.17 -0.09 0.07 -0.12 11 1 0.29 0.11 -0.04 0.13 0.05 -0.02 -0.16 -0.06 0.02 12 1 0.29 0.11 0.04 -0.13 -0.05 -0.02 -0.16 -0.06 -0.02 13 1 0.31 -0.22 -0.41 -0.12 0.09 0.17 -0.09 0.07 0.12 14 1 -0.02 -0.06 0.02 -0.16 -0.53 0.17 -0.11 -0.35 0.11 15 1 0.03 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 279.291934 279.699595 484.466852 X 0.000000 -0.321894 0.946776 Y 0.000000 0.946776 0.321894 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.31012 0.30967 0.17878 Rotational constants (GHZ): 6.46185 6.45243 3.72521 1 imaginary frequencies ignored. Zero-point vibrational energy 371176.2 (Joules/Mol) 88.71323 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 385.40 795.64 890.75 1113.81 1191.90 (Kelvin) 1260.30 1279.23 1306.08 1316.50 1408.68 1456.60 1505.79 1524.71 1714.81 1755.13 1786.69 1800.43 1863.55 1901.08 1928.64 1958.85 1969.16 1972.21 2180.89 2189.82 2195.98 2198.04 2234.84 4366.45 4373.60 4384.63 4385.41 4409.88 4436.30 4450.28 4455.80 4457.57 4478.92 Zero-point correction= 0.141374 (Hartree/Particle) Thermal correction to Energy= 0.145655 Thermal correction to Enthalpy= 0.146599 Thermal correction to Gibbs Free Energy= 0.114932 Sum of electronic and zero-point Energies= -196.415705 Sum of electronic and thermal Energies= -196.411424 Sum of electronic and thermal Enthalpies= -196.410480 Sum of electronic and thermal Free Energies= -196.442147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.400 16.414 66.649 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 23.763 Vibrational 89.623 10.452 4.228 Vibration 1 0.673 1.732 1.610 Vibration 2 0.908 1.133 0.538 Vibration 3 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.136423D-52 -52.865113 -121.726422 Total V=0 0.145232D+13 12.162061 28.004181 Vib (Bot) 0.169916D-64 -64.769767 -149.137900 Vib (Bot) 1 0.722264D+00 -0.141304 -0.325364 Vib (Bot) 2 0.282967D+00 -0.548264 -1.262423 Vib (Bot) 3 0.236437D+00 -0.626285 -1.442075 Vib (V=0) 0.180887D+01 0.257408 0.592703 Vib (V=0) 1 0.137845D+01 0.139389 0.320956 Vib (V=0) 2 0.107452D+01 0.031214 0.071872 Vib (V=0) 3 0.105308D+01 0.022463 0.051723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.348196D+05 4.541824 10.457935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090275 0.000148356 -0.000092382 2 6 -0.000074939 -0.000107710 0.000044078 3 6 0.000071306 0.000115856 -0.000025556 4 6 0.000093279 -0.000155092 0.000077065 5 6 -0.000037562 0.000084223 0.000191516 6 1 -0.000005528 -0.000054845 -0.000044061 7 1 0.000026893 0.000006939 -0.000064873 8 1 -0.000022472 0.000014201 0.000014349 9 1 0.000031108 0.000085580 -0.000030305 10 1 -0.000021731 0.000004615 -0.000036825 11 1 0.000039531 -0.000084378 -0.000003676 12 1 -0.000024076 0.000049724 -0.000075125 13 1 0.000031454 -0.000026416 -0.000012748 14 1 0.000014511 0.000003650 0.000026242 15 1 -0.000031500 -0.000084702 0.000032301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191516 RMS 0.000068668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100459 RMS 0.000031678 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 --- -0.00002 0.00382 0.01454 0.01530 0.03492 Eigenvalues --- 0.04038 0.04149 0.04186 0.04245 0.04462 Eigenvalues --- 0.04756 0.04884 0.06065 0.06128 0.06183 Eigenvalues --- 0.06507 0.06588 0.06805 0.09259 0.09312 Eigenvalues --- 0.09312 0.09674 0.21329 0.21809 0.23310 Eigenvalues --- 0.23349 0.27111 0.28681 0.28705 0.32761 Eigenvalues --- 0.32789 0.32999 0.33018 0.33402 0.33868 Eigenvalues --- 0.33935 0.34016 0.34030 0.34418 Eigenvalue 1 is -2.02D-05 should be greater than 0.000000 Eigenvector: D17 D45 D18 D44 D14 1 0.22204 -0.22204 0.21888 -0.21888 0.21566 D42 D15 D41 D11 D39 1 -0.21566 0.21250 -0.21250 0.20733 -0.20733 Angle between quadratic step and forces= 57.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040632 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.98D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91316 -0.00003 0.00000 -0.00004 -0.00004 2.91312 R2 2.94127 0.00004 0.00000 0.00012 0.00012 2.94140 R3 2.07000 -0.00002 0.00000 -0.00008 -0.00008 2.06992 R4 2.07385 -0.00009 0.00000 -0.00032 -0.00032 2.07353 R5 2.90374 0.00010 0.00000 0.00024 0.00024 2.90398 R6 2.07666 -0.00006 0.00000 -0.00020 -0.00020 2.07646 R7 2.07099 -0.00004 0.00000 -0.00010 -0.00010 2.07088 R8 2.91316 -0.00003 0.00000 -0.00004 -0.00004 2.91312 R9 2.07099 -0.00004 0.00000 -0.00010 -0.00010 2.07088 R10 2.07666 -0.00006 0.00000 -0.00020 -0.00020 2.07646 R11 2.94127 0.00004 0.00000 0.00012 0.00012 2.94140 R12 2.07000 -0.00002 0.00000 -0.00008 -0.00008 2.06992 R13 2.07385 -0.00009 0.00000 -0.00032 -0.00032 2.07353 R14 2.07007 0.00001 0.00000 0.00007 0.00007 2.07014 R15 2.07007 0.00001 0.00000 0.00007 0.00007 2.07014 A1 1.83779 -0.00006 0.00000 -0.00047 -0.00047 1.83732 A2 1.96768 0.00000 0.00000 -0.00027 -0.00027 1.96741 A3 1.90919 0.00002 0.00000 0.00039 0.00039 1.90958 A4 1.96652 0.00004 0.00000 -0.00007 -0.00007 1.96645 A5 1.91912 0.00001 0.00000 0.00033 0.00033 1.91945 A6 1.86372 -0.00001 0.00000 0.00013 0.00013 1.86386 A7 1.80310 0.00002 0.00000 0.00020 0.00020 1.80330 A8 1.92347 -0.00002 0.00000 -0.00049 -0.00049 1.92299 A9 1.97196 -0.00002 0.00000 0.00006 0.00006 1.97202 A10 1.91224 0.00003 0.00000 0.00048 0.00048 1.91272 A11 1.98031 -0.00001 0.00000 -0.00028 -0.00028 1.98003 A12 1.87253 0.00000 0.00000 0.00003 0.00003 1.87256 A13 1.80310 0.00002 0.00000 0.00020 0.00020 1.80330 A14 1.98031 -0.00001 0.00000 -0.00028 -0.00028 1.98003 A15 1.91224 0.00003 0.00000 0.00048 0.00048 1.91272 A16 1.97196 -0.00002 0.00000 0.00006 0.00006 1.97202 A17 1.92347 -0.00002 0.00000 -0.00049 -0.00049 1.92299 A18 1.87253 0.00000 0.00000 0.00003 0.00003 1.87256 A19 1.83779 -0.00006 0.00000 -0.00047 -0.00047 1.83732 A20 1.96768 0.00000 0.00000 -0.00027 -0.00027 1.96741 A21 1.90919 0.00002 0.00000 0.00039 0.00039 1.90958 A22 1.96652 0.00004 0.00000 -0.00007 -0.00007 1.96645 A23 1.91912 0.00001 0.00000 0.00033 0.00033 1.91945 A24 1.86372 -0.00001 0.00000 0.00013 0.00013 1.86386 A25 1.84941 0.00008 0.00000 0.00060 0.00060 1.85002 A26 1.93398 -0.00001 0.00000 0.00016 0.00016 1.93414 A27 1.94455 -0.00002 0.00000 0.00003 0.00003 1.94458 A28 1.94455 -0.00002 0.00000 0.00003 0.00003 1.94458 A29 1.93398 -0.00001 0.00000 0.00016 0.00016 1.93414 A30 1.85900 -0.00003 0.00000 -0.00096 -0.00096 1.85803 D1 0.58537 -0.00001 0.00000 -0.00015 -0.00015 0.58522 D2 -1.45638 -0.00004 0.00000 -0.00059 -0.00059 -1.45697 D3 2.73230 -0.00002 0.00000 -0.00033 -0.00033 2.73197 D4 2.73609 0.00000 0.00000 -0.00073 -0.00073 2.73537 D5 0.69434 -0.00003 0.00000 -0.00117 -0.00117 0.69318 D6 -1.40016 -0.00001 0.00000 -0.00091 -0.00091 -1.40107 D7 -1.47630 0.00001 0.00000 -0.00047 -0.00047 -1.47677 D8 2.76514 -0.00003 0.00000 -0.00091 -0.00091 2.76422 D9 0.67063 -0.00001 0.00000 -0.00065 -0.00065 0.66998 D10 -0.22296 0.00000 0.00000 0.00005 0.00005 -0.22290 D11 -2.33472 -0.00003 0.00000 -0.00044 -0.00044 -2.33516 D12 1.88196 0.00002 0.00000 0.00064 0.00064 1.88260 D13 -2.37442 0.00001 0.00000 0.00075 0.00075 -2.37366 D14 1.79701 -0.00001 0.00000 0.00026 0.00026 1.79726 D15 -0.26950 0.00004 0.00000 0.00134 0.00134 -0.26816 D16 1.83202 -0.00001 0.00000 0.00041 0.00041 1.83244 D17 -0.27974 -0.00003 0.00000 -0.00008 -0.00008 -0.27983 D18 -2.34624 0.00002 0.00000 0.00100 0.00100 -2.34524 D19 -0.72477 -0.00004 0.00000 -0.00010 -0.00010 -0.72487 D20 -2.86616 -0.00002 0.00000 -0.00014 -0.00014 -2.86630 D21 1.32488 -0.00004 0.00000 -0.00034 -0.00034 1.32454 D22 1.32488 -0.00004 0.00000 -0.00034 -0.00034 1.32454 D23 -0.81651 -0.00002 0.00000 -0.00039 -0.00039 -0.81689 D24 -2.90866 -0.00004 0.00000 -0.00058 -0.00058 -2.90924 D25 -2.86616 -0.00002 0.00000 -0.00014 -0.00014 -2.86630 D26 1.27564 0.00000 0.00000 -0.00019 -0.00019 1.27545 D27 -0.81651 -0.00002 0.00000 -0.00039 -0.00039 -0.81689 D28 0.58537 -0.00001 0.00000 -0.00015 -0.00015 0.58522 D29 2.73609 0.00000 0.00000 -0.00073 -0.00073 2.73537 D30 -1.47630 0.00001 0.00000 -0.00047 -0.00047 -1.47677 D31 2.73230 -0.00002 0.00000 -0.00033 -0.00033 2.73197 D32 -1.40016 -0.00001 0.00000 -0.00091 -0.00091 -1.40107 D33 0.67063 -0.00001 0.00000 -0.00065 -0.00065 0.66998 D34 -1.45638 -0.00004 0.00000 -0.00059 -0.00059 -1.45697 D35 0.69434 -0.00003 0.00000 -0.00117 -0.00117 0.69318 D36 2.76514 -0.00003 0.00000 -0.00091 -0.00091 2.76422 D37 -0.22296 0.00000 0.00000 0.00005 0.00005 -0.22290 D38 1.88196 0.00002 0.00000 0.00064 0.00064 1.88260 D39 -2.33472 -0.00003 0.00000 -0.00044 -0.00044 -2.33516 D40 -2.37442 0.00001 0.00000 0.00075 0.00075 -2.37366 D41 -0.26950 0.00004 0.00000 0.00134 0.00134 -0.26816 D42 1.79701 -0.00001 0.00000 0.00026 0.00026 1.79726 D43 1.83202 -0.00001 0.00000 0.00041 0.00041 1.83244 D44 -2.34624 0.00002 0.00000 0.00100 0.00100 -2.34524 D45 -0.27974 -0.00003 0.00000 -0.00008 -0.00008 -0.27983 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.850590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5565 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0974 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5366 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.0989 -DE/DX = -0.0001 ! ! R7 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5416 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0989 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.5565 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0974 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.0954 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.2975 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 112.7398 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.3888 -DE/DX = 0.0 ! ! A4 A(5,1,14) 112.6735 -DE/DX = 0.0 ! ! A5 A(5,1,15) 109.9575 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.7835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.31 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.207 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.9852 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.5635 -DE/DX = 0.0 ! ! A11 A(3,2,13) 113.4634 -DE/DX = 0.0 ! ! A12 A(12,2,13) 107.2878 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.31 -DE/DX = 0.0 ! ! A14 A(2,3,10) 113.4634 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.5635 -DE/DX = 0.0 ! ! A16 A(4,3,10) 112.9852 -DE/DX = 0.0 ! ! A17 A(4,3,11) 110.207 -DE/DX = 0.0 ! ! A18 A(10,3,11) 107.2878 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.2975 -DE/DX = -0.0001 ! ! A20 A(3,4,8) 112.7398 -DE/DX = 0.0 ! ! A21 A(3,4,9) 109.3888 -DE/DX = 0.0 ! ! A22 A(5,4,8) 112.6735 -DE/DX = 0.0 ! ! A23 A(5,4,9) 109.9575 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.7835 -DE/DX = 0.0 ! ! A25 A(1,5,4) 105.9636 -DE/DX = 0.0001 ! ! A26 A(1,5,6) 110.8086 -DE/DX = 0.0 ! ! A27 A(1,5,7) 111.4143 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.4143 -DE/DX = 0.0 ! ! A29 A(4,5,7) 110.8086 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.5127 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.5393 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -83.4443 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 156.5495 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 156.7666 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) 39.7829 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) -80.2233 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -84.5858 -DE/DX = 0.0 ! ! D8 D(15,1,2,12) 158.4306 -DE/DX = 0.0 ! ! D9 D(15,1,2,13) 38.4244 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -12.7744 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -133.7696 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 107.8285 -DE/DX = 0.0 ! ! D13 D(14,1,5,4) -136.044 -DE/DX = 0.0 ! ! D14 D(14,1,5,6) 102.9608 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) -15.4411 -DE/DX = 0.0 ! ! D16 D(15,1,5,4) 104.9672 -DE/DX = 0.0 ! ! D17 D(15,1,5,6) -16.028 -DE/DX = 0.0 ! ! D18 D(15,1,5,7) -134.4299 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -41.5264 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -164.2188 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 75.9099 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 75.9099 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) -46.7824 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -166.6537 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -164.2188 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 73.0888 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) -46.7824 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 33.5393 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 156.7666 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) -84.5858 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) 156.5495 -DE/DX = 0.0 ! ! D32 D(10,3,4,8) -80.2233 -DE/DX = 0.0 ! ! D33 D(10,3,4,9) 38.4244 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) -83.4443 -DE/DX = 0.0 ! ! D35 D(11,3,4,8) 39.7829 -DE/DX = 0.0 ! ! D36 D(11,3,4,9) 158.4306 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) -12.7744 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 107.8285 -DE/DX = 0.0 ! ! D39 D(3,4,5,7) -133.7696 -DE/DX = 0.0 ! ! D40 D(8,4,5,1) -136.044 -DE/DX = 0.0 ! ! D41 D(8,4,5,6) -15.4411 -DE/DX = 0.0 ! ! D42 D(8,4,5,7) 102.9608 -DE/DX = 0.0 ! ! D43 D(9,4,5,1) 104.9672 -DE/DX = 0.0 ! ! D44 D(9,4,5,6) -134.4299 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:26:13 2018.