Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200953/Gau-22991.inp" -scrdir="/scratch/webmo-13362/200953/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22992. 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 23-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; --------- 1-Pentene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 H 10 B10 9 A9 1 D8 0 H 10 B11 9 A10 1 D9 0 H 9 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.309 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 180. D8 0. D9 -180. D10 0. D11 60. D12 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.309 estimate D2E/DX2 ! ! R12 R(9,13) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.09 estimate D2E/DX2 ! ! R14 R(10,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A20 A(1,9,13) 120.0 estimate D2E/DX2 ! ! A21 A(10,9,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,12) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(15,1,2,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,13) 0.0 estimate D2E/DX2 ! ! D12 D(14,1,9,10) -60.0 estimate D2E/DX2 ! ! D13 D(14,1,9,13) 120.0 estimate D2E/DX2 ! ! D14 D(15,1,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(15,1,9,13) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D24 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,10,12) 180.0 estimate D2E/DX2 ! ! D27 D(13,9,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(13,9,10,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 76 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 6 0 -1.691119 0.000000 -1.800294 11 1 0 -0.862632 0.000000 -2.508609 12 1 0 -2.718781 0.000000 -2.163627 13 1 0 -2.280413 0.000000 0.194981 14 1 0 0.513831 -0.889981 -0.363333 15 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 C 1.540000 2.514809 3.875582 4.669429 4.162607 10 C 2.470008 3.743988 4.972844 5.858172 5.132929 11 H 2.652782 4.139489 5.115515 6.107506 5.140055 12 H 3.474630 4.594412 5.931067 6.749713 6.130856 13 H 2.288733 2.647519 4.169391 4.756378 4.588802 14 H 1.090000 2.163046 2.740870 3.737486 2.514809 15 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 C 5.132929 3.986844 3.986844 1.309000 0.000000 11 H 5.140055 4.514306 4.514306 2.080479 1.090000 12 H 6.130856 4.711055 4.711055 2.080479 1.090000 13 H 4.588802 2.613684 2.613684 1.090000 2.080479 14 H 3.080996 3.059760 2.488748 2.163046 2.778259 15 H 2.514809 2.488748 3.059760 2.163046 2.778259 11 12 13 14 15 11 H 0.000000 12 H 1.887935 0.000000 13 H 3.052786 2.399000 0.000000 14 H 2.699800 3.805641 2.985227 0.000000 15 H 2.699800 3.805641 2.985227 1.779963 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401698 -0.108007 0.000000 2 6 0 -0.487421 1.149398 0.000000 3 6 0 0.401698 2.406803 0.000000 4 1 0 -0.227614 3.296784 0.000000 5 1 0 1.031010 2.406803 0.889981 6 1 0 1.031010 2.406803 -0.889981 7 1 0 -1.116733 1.149398 -0.889981 8 1 0 -1.116733 1.149398 0.889981 9 6 0 -0.487421 -1.365412 0.000000 10 6 0 0.060306 -2.554309 0.000000 11 1 0 1.145708 -2.654318 0.000000 12 1 0 -0.569006 -3.444290 0.000000 13 1 0 -1.572823 -1.265402 0.000000 14 1 0 1.031010 -0.108007 0.889981 15 1 0 1.031010 -0.108007 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5266445 2.1269267 2.0003014 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.9695304423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 4.60D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15893403. 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) = -196.526676716 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17953 -10.17841 -10.17709 -10.16936 -10.16689 Alpha occ. eigenvalues -- -0.79948 -0.74999 -0.66853 -0.58496 -0.54780 Alpha occ. eigenvalues -- -0.46581 -0.45591 -0.41650 -0.40365 -0.39248 Alpha occ. eigenvalues -- -0.35571 -0.33805 -0.33486 -0.31118 -0.25067 Alpha virt. eigenvalues -- 0.02804 0.09621 0.12420 0.13084 0.14537 Alpha virt. eigenvalues -- 0.15782 0.17306 0.18114 0.19566 0.20112 Alpha virt. eigenvalues -- 0.22029 0.23649 0.26339 0.29621 0.35325 Alpha virt. eigenvalues -- 0.48163 0.53920 0.55278 0.55322 0.55724 Alpha virt. eigenvalues -- 0.59811 0.61897 0.66290 0.68398 0.69919 Alpha virt. eigenvalues -- 0.70504 0.73165 0.80894 0.82645 0.86081 Alpha virt. eigenvalues -- 0.87510 0.87561 0.90997 0.91763 0.93638 Alpha virt. eigenvalues -- 0.95519 0.96455 0.98000 0.98249 1.00799 Alpha virt. eigenvalues -- 1.15924 1.16857 1.28592 1.40067 1.43010 Alpha virt. eigenvalues -- 1.48514 1.51643 1.68530 1.70260 1.75726 Alpha virt. eigenvalues -- 1.85201 1.86870 1.95398 1.96756 1.99332 Alpha virt. eigenvalues -- 2.00616 2.11474 2.13905 2.21675 2.22614 Alpha virt. eigenvalues -- 2.22993 2.33489 2.34324 2.35055 2.49626 Alpha virt. eigenvalues -- 2.55015 2.60794 2.65163 2.84466 2.90384 Alpha virt. eigenvalues -- 4.12466 4.16415 4.23904 4.35575 4.53830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022272 0.379762 -0.050211 0.004667 -0.005045 -0.005045 2 C 0.379762 4.967446 0.365595 -0.029325 -0.035631 -0.035631 3 C -0.050211 0.365595 5.075622 0.370509 0.379453 0.379453 4 H 0.004667 -0.029325 0.370509 0.577605 -0.029552 -0.029552 5 H -0.005045 -0.035631 0.379453 -0.029552 0.573962 -0.031169 6 H -0.005045 -0.035631 0.379453 -0.029552 -0.031169 0.573962 7 H -0.040873 0.381008 -0.038525 -0.002581 0.005312 -0.004589 8 H -0.040873 0.381008 -0.038525 -0.002581 -0.004589 0.005312 9 C 0.380830 -0.033574 0.003987 -0.000142 0.000075 0.000075 10 C -0.041165 0.003148 -0.000201 0.000003 0.000000 0.000000 11 H -0.013512 0.000311 -0.000003 0.000000 0.000000 0.000000 12 H 0.005387 -0.000193 0.000003 0.000000 0.000000 0.000000 13 H -0.056557 -0.002654 0.000182 -0.000002 0.000010 0.000010 14 H 0.373285 -0.037703 -0.003476 -0.000029 0.005498 -0.000520 15 H 0.373285 -0.037703 -0.003476 -0.000029 -0.000520 0.005498 7 8 9 10 11 12 1 C -0.040873 -0.040873 0.380830 -0.041165 -0.013512 0.005387 2 C 0.381008 0.381008 -0.033574 0.003148 0.000311 -0.000193 3 C -0.038525 -0.038525 0.003987 -0.000201 -0.000003 0.000003 4 H -0.002581 -0.002581 -0.000142 0.000003 0.000000 0.000000 5 H 0.005312 -0.004589 0.000075 0.000000 0.000000 0.000000 6 H -0.004589 0.005312 0.000075 0.000000 0.000000 0.000000 7 H 0.599680 -0.037139 -0.001989 0.000307 0.000009 -0.000002 8 H -0.037139 0.599680 -0.001989 0.000307 0.000009 -0.000002 9 C -0.001989 -0.001989 4.788521 0.674826 -0.038988 -0.023761 10 C 0.000307 0.000307 0.674826 5.032300 0.370066 0.360596 11 H 0.000009 0.000009 -0.038988 0.370066 0.581418 -0.040865 12 H -0.000002 -0.000002 -0.023761 0.360596 -0.040865 0.576945 13 H 0.002033 0.002033 0.375327 -0.050226 0.006474 -0.008667 14 H 0.005655 -0.005518 -0.034169 -0.006964 0.002470 -0.000081 15 H -0.005518 0.005655 -0.034169 -0.006964 0.002470 -0.000081 13 14 15 1 C -0.056557 0.373285 0.373285 2 C -0.002654 -0.037703 -0.037703 3 C 0.000182 -0.003476 -0.003476 4 H -0.000002 -0.000029 -0.000029 5 H 0.000010 0.005498 -0.000520 6 H 0.000010 -0.000520 0.005498 7 H 0.002033 0.005655 -0.005518 8 H 0.002033 -0.005518 0.005655 9 C 0.375327 -0.034169 -0.034169 10 C -0.050226 -0.006964 -0.006964 11 H 0.006474 0.002470 0.002470 12 H -0.008667 -0.000081 -0.000081 13 H 0.599698 0.003445 0.003445 14 H 0.003445 0.584341 -0.034842 15 H 0.003445 -0.034842 0.584341 Mulliken charges: 1 1 C -0.286208 2 C -0.265865 3 C -0.440388 4 H 0.141009 5 H 0.142196 6 H 0.142196 7 H 0.137214 8 H 0.137214 9 C -0.054860 10 C -0.336032 11 H 0.130140 12 H 0.130720 13 H 0.125448 14 H 0.148607 15 H 0.148607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011006 2 C 0.008563 3 C -0.014986 9 C 0.070589 10 C -0.075172 Electronic spatial extent (au): = 642.6852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0126 Y= 0.2989 Z= 0.0000 Tot= 0.2991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9574 YY= -34.0002 ZZ= -33.8776 XY= -0.2073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3210 YY= -0.7218 ZZ= -0.5992 XY= -0.2073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7150 YYY= -3.7802 ZZZ= 0.0000 XYY= -2.2466 XXY= -2.2942 XXZ= 0.0000 XZZ= 0.9308 YZZ= 3.9260 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.3878 YYYY= -718.1812 ZZZZ= -55.4390 XXXY= -18.8573 XXXZ= 0.0000 YYYX= -20.3709 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.0209 XXZZ= -25.9341 YYZZ= -137.4025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3331 N-N= 1.699695304423D+02 E-N=-7.937700943797D+02 KE= 1.946335261126D+02 Symmetry A' KE= 1.865857245510D+02 Symmetry A" KE= 8.047801561548D+00 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 -0.032823285 0.000000000 0.017966940 2 6 0.023846661 0.000000000 -0.010227288 3 6 -0.015559929 0.000000000 0.002507913 4 1 0.005393435 0.000000000 0.003870047 5 1 0.004880744 -0.001910351 0.000481321 6 1 0.004880744 0.001910351 0.000481321 7 1 -0.004939698 0.001655051 0.002537211 8 1 -0.004939698 -0.001655051 0.002537211 9 6 0.023685083 0.000000000 0.016083417 10 6 -0.014518313 0.000000000 -0.024030443 11 1 -0.004831370 0.000000000 -0.003504938 12 1 0.003745621 0.000000000 -0.005799845 13 1 0.003195615 0.000000000 0.002861692 14 1 0.003992195 -0.001748443 -0.002882279 15 1 0.003992195 0.001748443 -0.002882279 ------------------------------------------------------------------- Cartesian Forces: Max 0.032823285 RMS 0.009721306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035625369 RMS 0.006326326 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01459 0.03293 Eigenvalues --- 0.03293 0.03840 0.04356 0.04896 0.05410 Eigenvalues --- 0.05720 0.05720 0.07655 0.08669 0.11701 Eigenvalues --- 0.12376 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21983 0.22000 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-9.08526874D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05711883 RMS(Int)= 0.00077228 Iteration 2 RMS(Cart)= 0.00136366 RMS(Int)= 0.00024772 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00024772 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00219 0.00000 0.00743 0.00743 2.91761 R2 2.91018 -0.00584 0.00000 -0.01983 -0.01983 2.89035 R3 2.05980 0.00427 0.00000 0.01195 0.01195 2.07176 R4 2.05980 0.00427 0.00000 0.01195 0.01195 2.07176 R5 2.91018 0.00206 0.00000 0.00702 0.00702 2.91720 R6 2.05980 0.00453 0.00000 0.01267 0.01267 2.07247 R7 2.05980 0.00453 0.00000 0.01267 0.01267 2.07247 R8 2.05980 0.00387 0.00000 0.01083 0.01083 2.07064 R9 2.05980 0.00370 0.00000 0.01036 0.01036 2.07016 R10 2.05980 0.00370 0.00000 0.01036 0.01036 2.07016 R11 2.47365 0.03563 0.00000 0.05425 0.05425 2.52791 R12 2.05980 -0.00057 0.00000 -0.00159 -0.00159 2.05821 R13 2.05980 -0.00139 0.00000 -0.00390 -0.00390 2.05590 R14 2.05980 -0.00160 0.00000 -0.00447 -0.00447 2.05533 A1 1.91063 0.01392 0.00000 0.07193 0.07138 1.98201 A2 1.91063 -0.00310 0.00000 -0.00792 -0.00838 1.90225 A3 1.91063 -0.00310 0.00000 -0.00792 -0.00838 1.90225 A4 1.91063 -0.00384 0.00000 -0.00965 -0.01019 1.90045 A5 1.91063 -0.00384 0.00000 -0.00965 -0.01019 1.90045 A6 1.91063 -0.00003 0.00000 -0.03681 -0.03720 1.87343 A7 1.91063 0.01172 0.00000 0.06323 0.06269 1.97333 A8 1.91063 -0.00334 0.00000 -0.01119 -0.01187 1.89876 A9 1.91063 -0.00334 0.00000 -0.01119 -0.01187 1.89876 A10 1.91063 -0.00247 0.00000 -0.00099 -0.00124 1.90939 A11 1.91063 -0.00247 0.00000 -0.00099 -0.00124 1.90939 A12 1.91063 -0.00009 0.00000 -0.03886 -0.03918 1.87145 A13 1.91063 0.00641 0.00000 0.03950 0.03902 1.94965 A14 1.91063 0.00343 0.00000 0.01947 0.01917 1.92980 A15 1.91063 0.00343 0.00000 0.01947 0.01917 1.92980 A16 1.91063 -0.00470 0.00000 -0.02620 -0.02666 1.88397 A17 1.91063 -0.00470 0.00000 -0.02620 -0.02666 1.88397 A18 1.91063 -0.00386 0.00000 -0.02605 -0.02615 1.88448 A19 2.09440 0.01692 0.00000 0.07385 0.07385 2.16825 A20 2.09440 -0.01284 0.00000 -0.06282 -0.06282 2.03157 A21 2.09440 -0.00408 0.00000 -0.01103 -0.01103 2.08336 A22 2.09440 0.00336 0.00000 0.01986 0.01986 2.11425 A23 2.09440 0.00524 0.00000 0.03098 0.03098 2.12538 A24 2.09440 -0.00860 0.00000 -0.05084 -0.05084 2.04355 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00210 0.00000 0.03065 0.03054 -1.01666 D3 1.04720 -0.00210 0.00000 -0.03065 -0.03054 1.01666 D4 1.04720 -0.00192 0.00000 -0.02739 -0.02742 1.01978 D5 3.14159 0.00018 0.00000 0.00326 0.00312 -3.13847 D6 -1.04720 -0.00402 0.00000 -0.05804 -0.05796 -1.10516 D7 -1.04720 0.00192 0.00000 0.02739 0.02742 -1.01978 D8 1.04720 0.00402 0.00000 0.05804 0.05796 1.10516 D9 3.14159 -0.00018 0.00000 -0.00326 -0.00312 3.13847 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04720 0.00237 0.00000 0.02845 0.02843 -1.01877 D13 2.09440 0.00237 0.00000 0.02845 0.02843 2.12282 D14 1.04720 -0.00237 0.00000 -0.02845 -0.02843 1.01877 D15 -2.09440 -0.00237 0.00000 -0.02845 -0.02843 -2.12282 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00027 0.00000 0.00403 0.00412 -1.04308 D18 1.04720 -0.00027 0.00000 -0.00403 -0.00412 1.04308 D19 1.04720 -0.00157 0.00000 -0.02440 -0.02455 1.02264 D20 3.14159 -0.00130 0.00000 -0.02038 -0.02043 3.12116 D21 -1.04720 -0.00183 0.00000 -0.02843 -0.02868 -1.07587 D22 -1.04720 0.00157 0.00000 0.02440 0.02455 -1.02264 D23 1.04720 0.00183 0.00000 0.02843 0.02868 1.07587 D24 3.14159 0.00130 0.00000 0.02038 0.02043 -3.12116 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035625 0.000450 NO RMS Force 0.006326 0.000300 NO Maximum Displacement 0.199066 0.001800 NO RMS Displacement 0.056275 0.001200 NO Predicted change in Energy=-4.786275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024163 0.000000 0.005904 2 6 0 0.030512 0.000000 1.548870 3 6 0 1.471365 0.000000 2.102940 4 1 0 1.484234 0.000000 3.198597 5 1 0 2.015983 -0.886110 1.759021 6 1 0 2.015983 0.886110 1.759021 7 1 0 -0.502977 0.882879 1.921261 8 1 0 -0.502977 -0.882879 1.921261 9 6 0 -1.446936 0.000000 -0.555441 10 6 0 -1.741031 0.000000 -1.860423 11 1 0 -0.956303 0.000000 -2.613950 12 1 0 -2.768943 0.000000 -2.215867 13 1 0 -2.255469 0.000000 0.174310 14 1 0 0.505609 -0.883218 -0.369859 15 1 0 0.505609 0.883218 -0.369859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543934 0.000000 3 C 2.575687 1.543713 0.000000 4 H 3.531084 2.198842 1.095733 0.000000 5 H 2.832102 2.184365 1.095481 1.772097 0.000000 6 H 2.832102 2.184365 1.095481 1.772097 1.772219 7 H 2.162713 1.096704 2.170370 2.521918 3.082337 8 H 2.162713 1.096704 2.170370 2.521918 2.524181 9 C 1.529507 2.571182 3.947590 4.762831 4.258372 10 C 2.535905 3.842089 5.101738 5.999668 5.291570 11 H 2.780741 4.278186 5.304962 6.304120 5.361207 12 H 3.531301 4.691503 6.052463 6.885197 6.283347 13 H 2.237652 2.667419 4.196297 4.809542 4.641315 14 H 1.096326 2.165021 2.797766 3.804164 2.610243 15 H 1.096326 2.165021 2.797766 3.804164 3.153392 6 7 8 9 10 6 H 0.000000 7 H 2.524181 0.000000 8 H 3.082337 1.765759 0.000000 9 C 4.258372 2.793669 2.793669 0.000000 10 C 5.291570 4.075952 4.075952 1.337710 0.000000 11 H 5.361207 4.642533 4.642533 2.116171 1.087934 12 H 6.283347 4.798949 4.798949 2.122432 1.087632 13 H 4.641315 2.627269 2.627269 1.089157 2.098758 14 H 3.153392 3.063589 2.503293 2.151034 2.837119 15 H 2.610243 2.503293 3.063589 2.151034 2.837119 11 12 13 14 15 11 H 0.000000 12 H 1.855838 0.000000 13 H 3.076073 2.444709 0.000000 14 H 2.820142 3.861413 2.949533 0.000000 15 H 2.820142 3.861413 2.949533 1.766436 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.394003 0.000000 2 6 0 0.997916 0.784087 0.000000 3 6 0 2.472565 0.327512 0.000000 4 1 0 3.160797 1.180136 0.000000 5 1 0 2.687480 -0.279696 0.886110 6 1 0 2.687480 -0.279696 -0.886110 7 1 0 0.809365 1.406769 -0.882879 8 1 0 0.809365 1.406769 0.882879 9 6 0 -1.464951 0.045667 0.000000 10 6 0 -2.503628 -0.797316 0.000000 11 1 0 -2.353632 -1.874860 0.000000 12 1 0 -3.530998 -0.440306 0.000000 13 1 0 -1.648360 1.119270 0.000000 14 1 0 0.183545 -1.017034 0.883218 15 1 0 0.183545 -1.017034 -0.883218 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4109987 2.0237400 1.9152095 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.0276589860 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 5.15D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/200953/Gau-22992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.801667 0.000000 0.000000 0.597771 Ang= 73.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=15893403. 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) = -196.531162857 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0106 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 -0.008736775 0.000000000 0.004028451 2 6 0.005815778 0.000000000 -0.003006576 3 6 -0.006800942 0.000000000 -0.003505756 4 1 -0.000579390 0.000000000 -0.000232370 5 1 0.001172614 -0.000309924 0.000026273 6 1 0.001172614 0.000309924 0.000026273 7 1 -0.001317790 0.000012889 0.001191002 8 1 -0.001317790 -0.000012889 0.001191002 9 6 0.006518983 0.000000000 -0.003356321 10 6 0.000024441 0.000000000 0.006766192 11 1 -0.000549620 0.000000000 -0.001271719 12 1 0.000890177 0.000000000 -0.000238036 13 1 -0.001077514 0.000000000 0.000601672 14 1 0.002392606 -0.000049274 -0.001110044 15 1 0.002392606 0.000049274 -0.001110044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008736775 RMS 0.002672340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006320561 RMS 0.001616882 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.49D-03 DEPred=-4.79D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D-01 6.8333D-01 Trust test= 9.37D-01 RLast= 2.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01500 0.03293 Eigenvalues --- 0.03293 0.03419 0.03854 0.04703 0.05167 Eigenvalues --- 0.05381 0.05520 0.08321 0.09371 0.12204 Eigenvalues --- 0.12867 0.15143 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16270 0.20649 0.21960 0.23156 Eigenvalues --- 0.28296 0.28519 0.30388 0.34381 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34996 0.69788 RFO step: Lambda=-6.85831036D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.01237. Iteration 1 RMS(Cart)= 0.01429682 RMS(Int)= 0.00009775 Iteration 2 RMS(Cart)= 0.00011052 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001300 ClnCor: largest displacement from symmetrization is 8.59D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91761 -0.00437 0.00009 -0.01505 -0.01496 2.90266 R2 2.89035 -0.00632 -0.00025 -0.02350 -0.02374 2.86661 R3 2.07176 0.00158 0.00015 0.00525 0.00540 2.07716 R4 2.07176 0.00158 0.00015 0.00525 0.00540 2.07716 R5 2.91720 -0.00602 0.00009 -0.02092 -0.02083 2.89637 R6 2.07247 0.00106 0.00016 0.00378 0.00394 2.07641 R7 2.07247 0.00106 0.00016 0.00378 0.00394 2.07641 R8 2.07064 -0.00024 0.00013 -0.00008 0.00006 2.07069 R9 2.07016 0.00083 0.00013 0.00298 0.00311 2.07327 R10 2.07016 0.00083 0.00013 0.00298 0.00311 2.07327 R11 2.52791 -0.00521 0.00067 -0.00504 -0.00437 2.52354 R12 2.05821 0.00120 -0.00002 0.00340 0.00338 2.06159 R13 2.05590 0.00048 -0.00005 0.00118 0.00114 2.05703 R14 2.05533 -0.00076 -0.00006 -0.00247 -0.00253 2.05280 A1 1.98201 -0.00252 0.00088 -0.00383 -0.00296 1.97905 A2 1.90225 0.00076 -0.00010 0.00276 0.00264 1.90489 A3 1.90225 0.00076 -0.00010 0.00276 0.00264 1.90489 A4 1.90045 0.00128 -0.00013 0.00952 0.00939 1.90983 A5 1.90045 0.00128 -0.00013 0.00952 0.00939 1.90983 A6 1.87343 -0.00154 -0.00046 -0.02201 -0.02247 1.85096 A7 1.97333 -0.00187 0.00078 -0.00249 -0.00173 1.97160 A8 1.89876 0.00087 -0.00015 0.00561 0.00545 1.90421 A9 1.89876 0.00087 -0.00015 0.00561 0.00545 1.90421 A10 1.90939 0.00060 -0.00002 0.00306 0.00304 1.91243 A11 1.90939 0.00060 -0.00002 0.00306 0.00304 1.91243 A12 1.87145 -0.00104 -0.00048 -0.01566 -0.01614 1.85531 A13 1.94965 -0.00128 0.00048 -0.00693 -0.00644 1.94322 A14 1.92980 0.00122 0.00024 0.00926 0.00946 1.93927 A15 1.92980 0.00122 0.00024 0.00926 0.00946 1.93927 A16 1.88397 -0.00008 -0.00033 -0.00307 -0.00338 1.88059 A17 1.88397 -0.00008 -0.00033 -0.00307 -0.00338 1.88059 A18 1.88448 -0.00104 -0.00032 -0.00601 -0.00640 1.87808 A19 2.16825 0.00223 0.00091 0.01441 0.01532 2.18357 A20 2.03157 -0.00083 -0.00078 -0.00689 -0.00767 2.02390 A21 2.08336 -0.00140 -0.00014 -0.00752 -0.00765 2.07571 A22 2.11425 0.00142 0.00025 0.01010 0.01035 2.12460 A23 2.12538 -0.00018 0.00038 0.00062 0.00100 2.12638 A24 2.04355 -0.00124 -0.00063 -0.01072 -0.01135 2.03220 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01666 0.00014 0.00038 0.00624 0.00662 -1.01004 D3 1.01666 -0.00014 -0.00038 -0.00624 -0.00662 1.01004 D4 1.01978 -0.00050 -0.00034 -0.01162 -0.01196 1.00781 D5 -3.13847 -0.00035 0.00004 -0.00539 -0.00534 3.13937 D6 -1.10516 -0.00064 -0.00072 -0.01786 -0.01858 -1.12374 D7 -1.01978 0.00050 0.00034 0.01162 0.01196 -1.00781 D8 1.10516 0.00064 0.00072 0.01786 0.01858 1.12374 D9 3.13847 0.00035 -0.00004 0.00539 0.00534 -3.13937 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.01877 0.00021 0.00035 0.00785 0.00821 -1.01056 D13 2.12282 0.00021 0.00035 0.00785 0.00821 2.13103 D14 1.01877 -0.00021 -0.00035 -0.00785 -0.00821 1.01056 D15 -2.12282 -0.00021 -0.00035 -0.00785 -0.00821 -2.13103 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04308 -0.00014 0.00005 -0.00221 -0.00218 -1.04526 D18 1.04308 0.00014 -0.00005 0.00221 0.00218 1.04526 D19 1.02264 -0.00028 -0.00030 -0.00768 -0.00799 1.01465 D20 3.12116 -0.00042 -0.00025 -0.00990 -0.01017 3.11099 D21 -1.07587 -0.00015 -0.00035 -0.00547 -0.00581 -1.08168 D22 -1.02264 0.00028 0.00030 0.00768 0.00799 -1.01465 D23 1.07587 0.00015 0.00035 0.00547 0.00581 1.08168 D24 -3.12116 0.00042 0.00025 0.00990 0.01017 -3.11099 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006321 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.043435 0.001800 NO RMS Displacement 0.014316 0.001200 NO Predicted change in Energy=-3.439060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018583 0.000000 0.005915 2 6 0 0.029195 0.000000 1.541192 3 6 0 1.458335 0.000000 2.094999 4 1 0 1.461321 0.000000 3.190758 5 1 0 2.012339 -0.885371 1.759013 6 1 0 2.012339 0.885371 1.759013 7 1 0 -0.511538 0.879269 1.917798 8 1 0 -0.511538 -0.879268 1.917798 9 6 0 -1.428917 0.000000 -0.552723 10 6 0 -1.740679 0.000000 -1.851219 11 1 0 -0.974083 0.000000 -2.624032 12 1 0 -2.771846 0.000000 -2.192882 13 1 0 -2.234140 0.000000 0.183331 14 1 0 0.524145 -0.878147 -0.371588 15 1 0 0.524145 0.878147 -0.371588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536020 0.000000 3 C 2.558429 1.532691 0.000000 4 H 3.511886 2.184503 1.095764 0.000000 5 H 2.825222 2.182701 1.097128 1.771270 0.000000 6 H 2.825222 2.182701 1.097128 1.771270 1.770742 7 H 2.161346 1.098790 2.164466 2.507132 3.083686 8 H 2.161346 1.098790 2.164466 2.507132 2.528874 9 C 1.516944 2.551582 3.917480 4.729390 4.239133 10 C 2.532698 3.826344 5.079992 5.972800 5.282310 11 H 2.798143 4.284350 5.309040 6.304203 5.377144 12 H 3.523516 4.667884 6.023317 6.848597 6.268156 13 H 2.222649 2.639408 4.157986 4.764562 4.615110 14 H 1.099184 2.162138 2.779910 3.786786 2.598890 15 H 1.099184 2.162138 2.779910 3.786786 3.140729 6 7 8 9 10 6 H 0.000000 7 H 2.528874 0.000000 8 H 3.083686 1.758537 0.000000 9 C 4.239133 2.778160 2.778160 0.000000 10 C 5.282310 4.060714 4.060714 1.335398 0.000000 11 H 5.377144 4.649224 4.649224 2.120660 1.088535 12 H 6.268156 4.772819 4.772819 2.119807 1.086296 13 H 4.615110 2.597855 2.597855 1.090944 2.093537 14 H 3.140729 3.066340 2.512753 2.149048 2.844271 15 H 2.598890 2.512753 3.066340 2.149048 2.844271 11 12 13 14 15 11 H 0.000000 12 H 1.848740 0.000000 13 H 3.077179 2.436292 0.000000 14 H 2.844176 3.866757 2.947408 0.000000 15 H 2.844176 3.866757 2.947408 1.756294 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.396361 0.000000 2 6 0 0.998771 0.770607 0.000000 3 6 0 2.459760 0.307300 0.000000 4 1 0 3.148348 1.159676 0.000000 5 1 0 2.681234 -0.301598 0.885371 6 1 0 2.681234 -0.301598 -0.885371 7 1 0 0.813083 1.402861 -0.879268 8 1 0 0.813083 1.402861 0.879268 9 6 0 -1.449354 0.051403 0.000000 10 6 0 -2.505632 -0.765644 0.000000 11 1 0 -2.392002 -1.848232 0.000000 12 1 0 -3.523501 -0.386196 0.000000 13 1 0 -1.616119 1.129525 0.000000 14 1 0 0.186682 -1.030563 0.878147 15 1 0 0.186682 -1.030563 -0.878147 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5568322 2.0422054 1.9324244 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.5869525326 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 5.01D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/200953/Gau-22992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004548 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=15893403. 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) = -196.531561529 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0104 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 -0.001665648 0.000000000 0.000368168 2 6 0.001235574 0.000000000 -0.000504779 3 6 -0.001075252 0.000000000 -0.000240615 4 1 0.000140432 0.000000000 0.000008394 5 1 0.000071160 0.000132652 0.000041061 6 1 0.000071160 -0.000132652 0.000041061 7 1 -0.000189187 -0.000076614 0.000118095 8 1 -0.000189187 0.000076614 0.000118095 9 6 0.000621598 0.000000000 -0.002207382 10 6 0.000466093 0.000000000 0.002888183 11 1 0.000019133 0.000000000 -0.000295805 12 1 -0.000276783 0.000000000 0.000018229 13 1 -0.000551049 0.000000000 -0.000177326 14 1 0.000660978 0.000082603 -0.000087689 15 1 0.000660978 -0.000082603 -0.000087689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888183 RMS 0.000688083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586327 RMS 0.000401842 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-04 DEPred=-3.44D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1402D-01 Trust test= 1.16D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01499 0.03293 Eigenvalues --- 0.03293 0.03391 0.03815 0.04380 0.04986 Eigenvalues --- 0.05385 0.05440 0.08345 0.09353 0.12219 Eigenvalues --- 0.12881 0.14674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16247 0.16314 0.19769 0.21991 0.23134 Eigenvalues --- 0.28485 0.28580 0.30733 0.34358 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34898 0.35044 0.68156 RFO step: Lambda=-2.43108801D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.17951. Iteration 1 RMS(Cart)= 0.00483911 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 3.22D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90266 -0.00041 -0.00268 0.00062 -0.00207 2.90059 R2 2.86661 -0.00034 -0.00426 0.00183 -0.00243 2.86418 R3 2.07716 0.00029 0.00097 0.00035 0.00132 2.07847 R4 2.07716 0.00029 0.00097 0.00035 0.00132 2.07847 R5 2.89637 -0.00079 -0.00374 -0.00008 -0.00382 2.89255 R6 2.07641 0.00007 0.00071 -0.00016 0.00054 2.07696 R7 2.07641 0.00007 0.00071 -0.00016 0.00054 2.07696 R8 2.07069 0.00001 0.00001 0.00017 0.00018 2.07088 R9 2.07327 -0.00008 0.00056 -0.00060 -0.00004 2.07323 R10 2.07327 -0.00008 0.00056 -0.00060 -0.00004 2.07323 R11 2.52354 -0.00259 -0.00078 -0.00330 -0.00409 2.51945 R12 2.06159 0.00029 0.00061 0.00045 0.00105 2.06264 R13 2.05703 0.00022 0.00020 0.00053 0.00074 2.05777 R14 2.05280 0.00026 -0.00045 0.00118 0.00072 2.05353 A1 1.97905 -0.00046 -0.00053 0.00012 -0.00042 1.97863 A2 1.90489 0.00002 0.00047 -0.00137 -0.00090 1.90399 A3 1.90489 0.00002 0.00047 -0.00137 -0.00090 1.90399 A4 1.90983 0.00039 0.00168 0.00275 0.00444 1.91427 A5 1.90983 0.00039 0.00168 0.00275 0.00444 1.91427 A6 1.85096 -0.00035 -0.00403 -0.00312 -0.00717 1.84379 A7 1.97160 0.00018 -0.00031 0.00280 0.00248 1.97409 A8 1.90421 -0.00003 0.00098 -0.00086 0.00012 1.90433 A9 1.90421 -0.00003 0.00098 -0.00086 0.00012 1.90433 A10 1.91243 -0.00002 0.00055 -0.00014 0.00041 1.91283 A11 1.91243 -0.00002 0.00055 -0.00014 0.00041 1.91283 A12 1.85531 -0.00009 -0.00290 -0.00106 -0.00395 1.85136 A13 1.94322 0.00016 -0.00116 0.00298 0.00182 1.94504 A14 1.93927 0.00010 0.00170 -0.00054 0.00115 1.94042 A15 1.93927 0.00010 0.00170 -0.00054 0.00115 1.94042 A16 1.88059 -0.00012 -0.00061 -0.00049 -0.00110 1.87950 A17 1.88059 -0.00012 -0.00061 -0.00049 -0.00110 1.87950 A18 1.87808 -0.00015 -0.00115 -0.00104 -0.00220 1.87587 A19 2.18357 0.00074 0.00275 0.00271 0.00546 2.18903 A20 2.02390 0.00015 -0.00138 0.00209 0.00071 2.02461 A21 2.07571 -0.00089 -0.00137 -0.00480 -0.00617 2.06954 A22 2.12460 0.00034 0.00186 0.00120 0.00306 2.12766 A23 2.12638 -0.00027 0.00018 -0.00174 -0.00155 2.12483 A24 2.03220 -0.00006 -0.00204 0.00054 -0.00150 2.03070 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01004 0.00007 0.00119 0.00110 0.00229 -1.00775 D3 1.01004 -0.00007 -0.00119 -0.00110 -0.00229 1.00775 D4 1.00781 -0.00020 -0.00215 -0.00262 -0.00476 1.00305 D5 3.13937 -0.00013 -0.00096 -0.00152 -0.00247 3.13690 D6 -1.12374 -0.00027 -0.00333 -0.00372 -0.00705 -1.13079 D7 -1.00781 0.00020 0.00215 0.00262 0.00476 -1.00305 D8 1.12374 0.00027 0.00333 0.00372 0.00705 1.13079 D9 -3.13937 0.00013 0.00096 0.00152 0.00247 -3.13690 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.01056 -0.00001 0.00147 0.00033 0.00180 -1.00876 D13 2.13103 -0.00001 0.00147 0.00033 0.00180 2.13283 D14 1.01056 0.00001 -0.00147 -0.00033 -0.00180 1.00876 D15 -2.13103 0.00001 -0.00147 -0.00033 -0.00180 -2.13283 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04526 0.00003 -0.00039 0.00102 0.00062 -1.04464 D18 1.04526 -0.00003 0.00039 -0.00102 -0.00062 1.04464 D19 1.01465 -0.00007 -0.00143 -0.00071 -0.00215 1.01250 D20 3.11099 -0.00004 -0.00183 0.00030 -0.00153 3.10946 D21 -1.08168 -0.00009 -0.00104 -0.00173 -0.00277 -1.08445 D22 -1.01465 0.00007 0.00143 0.00071 0.00215 -1.01250 D23 1.08168 0.00009 0.00104 0.00173 0.00277 1.08445 D24 -3.11099 0.00004 0.00183 -0.00030 0.00153 -3.10946 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.016221 0.001800 NO RMS Displacement 0.004839 0.001200 NO Predicted change in Energy=-2.224535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016129 0.000000 0.004278 2 6 0 0.030311 0.000000 1.538501 3 6 0 1.455713 0.000000 2.096334 4 1 0 1.457042 0.000000 3.192194 5 1 0 2.012039 -0.884640 1.762337 6 1 0 2.012039 0.884640 1.762337 7 1 0 -0.512869 0.878195 1.914932 8 1 0 -0.512869 -0.878195 1.914932 9 6 0 -1.425026 0.000000 -0.554497 10 6 0 -1.742793 0.000000 -1.849310 11 1 0 -0.982195 0.000000 -2.628573 12 1 0 -2.776551 0.000000 -2.184299 13 1 0 -2.231505 0.000000 0.181006 14 1 0 0.531645 -0.876327 -0.372193 15 1 0 0.531645 0.876327 -0.372193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534925 0.000000 3 C 2.557932 1.530669 0.000000 4 H 3.511842 2.184093 1.095861 0.000000 5 H 2.826096 2.181727 1.097105 1.770621 0.000000 6 H 2.826096 2.181727 1.097105 1.770621 1.769279 7 H 2.160688 1.099077 2.163203 2.506626 3.083185 8 H 2.160688 1.099077 2.163203 2.506626 2.529523 9 C 1.515658 2.549244 3.914788 4.726945 4.238363 10 C 2.533212 3.823763 5.079227 5.971240 5.284443 11 H 2.804494 4.288318 5.316779 6.311196 5.387774 12 H 3.522755 4.662372 6.019624 6.843243 6.268102 13 H 2.222414 2.637916 4.155003 4.761578 4.614201 14 H 1.099880 2.161027 2.777675 3.785388 2.597663 15 H 1.099880 2.161027 2.777675 3.785388 3.138278 6 7 8 9 10 6 H 0.000000 7 H 2.529523 0.000000 8 H 3.083185 1.756389 0.000000 9 C 4.238363 2.775128 2.775128 0.000000 10 C 5.284443 4.056286 4.056286 1.333235 0.000000 11 H 5.387774 4.651336 4.651336 2.120822 1.088926 12 H 6.268102 4.764365 4.764365 2.117280 1.086680 13 H 4.614201 2.594500 2.594500 1.091501 2.088306 14 H 3.138278 3.065990 2.514349 2.151684 2.850069 15 H 2.597663 2.514349 3.065990 2.151684 2.850069 11 12 13 14 15 11 H 0.000000 12 H 1.848538 0.000000 13 H 3.074818 2.427291 0.000000 14 H 2.854980 3.872446 2.951097 0.000000 15 H 2.854980 3.872446 2.951097 1.752654 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.398683 0.000000 2 6 0 0.999543 0.766181 0.000000 3 6 0 2.459164 0.305253 0.000000 4 1 0 3.148334 1.157284 0.000000 5 1 0 2.682400 -0.304023 0.884640 6 1 0 2.682400 -0.304023 -0.884640 7 1 0 0.813184 1.400228 -0.878195 8 1 0 0.813184 1.400228 0.878195 9 6 0 -1.447368 0.051147 0.000000 10 6 0 -2.507740 -0.757016 0.000000 11 1 0 -2.405126 -1.841096 0.000000 12 1 0 -3.522626 -0.368586 0.000000 13 1 0 -1.613166 1.129982 0.000000 14 1 0 0.189909 -1.035645 0.876327 15 1 0 0.189909 -1.035645 -0.876327 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6282476 2.0431293 1.9336342 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.6594333453 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 5.00D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/200953/Gau-22992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001012 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=15893403. 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) = -196.531583233 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0104 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 0.000046307 0.000000000 -0.000172114 2 6 -0.000172206 0.000000000 0.000238333 3 6 0.000105482 0.000000000 0.000008882 4 1 -0.000028442 0.000000000 -0.000045728 5 1 -0.000008566 -0.000010360 0.000001393 6 1 -0.000008566 0.000010360 0.000001393 7 1 0.000010610 0.000001639 -0.000028498 8 1 0.000010610 -0.000001639 -0.000028498 9 6 0.000106737 0.000000000 0.000113542 10 6 0.000116328 0.000000000 -0.000064567 11 1 -0.000037897 0.000000000 -0.000040659 12 1 -0.000042967 0.000000000 0.000048779 13 1 -0.000007093 0.000000000 0.000006340 14 1 -0.000045168 -0.000006814 -0.000019300 15 1 -0.000045168 0.000006814 -0.000019300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238333 RMS 0.000064783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150117 RMS 0.000042623 Search for a local minimum. Step number 4 out of a maximum of 76 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= -2.17D-05 DEPred=-2.22D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4949D-02 Trust test= 9.76D-01 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01493 0.03293 Eigenvalues --- 0.03293 0.03369 0.03801 0.04571 0.05062 Eigenvalues --- 0.05367 0.05438 0.08373 0.09438 0.12243 Eigenvalues --- 0.12888 0.14119 0.15957 0.16000 0.16000 Eigenvalues --- 0.16157 0.16334 0.19323 0.21918 0.23168 Eigenvalues --- 0.28448 0.28729 0.31300 0.34383 0.34792 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34846 0.35103 0.67588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.64801052D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98844 0.01156 Iteration 1 RMS(Cart)= 0.00069033 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.76D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90059 0.00015 0.00002 0.00048 0.00050 2.90109 R2 2.86418 -0.00015 0.00003 -0.00055 -0.00053 2.86365 R3 2.07847 -0.00001 -0.00002 0.00000 -0.00001 2.07846 R4 2.07847 -0.00001 -0.00002 0.00000 -0.00001 2.07846 R5 2.89255 0.00004 0.00004 0.00009 0.00013 2.89268 R6 2.07696 -0.00001 -0.00001 -0.00003 -0.00003 2.07692 R7 2.07696 -0.00001 -0.00001 -0.00003 -0.00003 2.07692 R8 2.07088 -0.00005 0.00000 -0.00012 -0.00012 2.07075 R9 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 R10 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 R11 2.51945 0.00005 0.00005 0.00000 0.00005 2.51950 R12 2.06264 0.00001 -0.00001 0.00005 0.00003 2.06267 R13 2.05777 0.00000 -0.00001 0.00002 0.00002 2.05779 R14 2.05353 0.00003 -0.00001 0.00009 0.00008 2.05361 A1 1.97863 -0.00012 0.00000 -0.00062 -0.00061 1.97802 A2 1.90399 0.00006 0.00001 0.00035 0.00036 1.90435 A3 1.90399 0.00006 0.00001 0.00035 0.00036 1.90435 A4 1.91427 0.00001 -0.00005 -0.00011 -0.00016 1.91411 A5 1.91427 0.00001 -0.00005 -0.00011 -0.00016 1.91411 A6 1.84379 0.00000 0.00008 0.00020 0.00028 1.84407 A7 1.97409 -0.00005 -0.00003 -0.00018 -0.00021 1.97387 A8 1.90433 0.00000 0.00000 -0.00012 -0.00012 1.90421 A9 1.90433 0.00000 0.00000 -0.00012 -0.00012 1.90421 A10 1.91283 0.00002 0.00000 0.00015 0.00014 1.91297 A11 1.91283 0.00002 0.00000 0.00015 0.00014 1.91297 A12 1.85136 0.00000 0.00005 0.00016 0.00021 1.85156 A13 1.94504 -0.00004 -0.00002 -0.00023 -0.00026 1.94478 A14 1.94042 0.00000 -0.00001 0.00004 0.00002 1.94044 A15 1.94042 0.00000 -0.00001 0.00004 0.00002 1.94044 A16 1.87950 0.00002 0.00001 0.00002 0.00003 1.87953 A17 1.87950 0.00002 0.00001 0.00002 0.00003 1.87953 A18 1.87587 0.00001 0.00003 0.00013 0.00016 1.87603 A19 2.18903 0.00007 -0.00006 0.00048 0.00041 2.18944 A20 2.02461 -0.00004 -0.00001 -0.00016 -0.00017 2.02444 A21 2.06954 -0.00004 0.00007 -0.00031 -0.00024 2.06930 A22 2.12766 0.00012 -0.00004 0.00079 0.00075 2.12841 A23 2.12483 -0.00012 0.00002 -0.00076 -0.00074 2.12409 A24 2.03070 0.00000 0.00002 -0.00003 -0.00001 2.03069 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00775 0.00000 -0.00003 -0.00003 -0.00005 -1.00780 D3 1.00775 0.00000 0.00003 0.00003 0.00005 1.00780 D4 1.00305 0.00003 0.00006 0.00031 0.00037 1.00342 D5 3.13690 0.00003 0.00003 0.00028 0.00031 3.13721 D6 -1.13079 0.00003 0.00008 0.00034 0.00042 -1.13037 D7 -1.00305 -0.00003 -0.00006 -0.00031 -0.00037 -1.00342 D8 1.13079 -0.00003 -0.00008 -0.00034 -0.00042 1.13037 D9 -3.13690 -0.00003 -0.00003 -0.00028 -0.00031 -3.13721 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.00876 0.00000 -0.00002 -0.00006 -0.00008 -1.00884 D13 2.13283 0.00000 -0.00002 -0.00006 -0.00008 2.13275 D14 1.00876 0.00000 0.00002 0.00006 0.00008 1.00884 D15 -2.13283 0.00000 0.00002 0.00006 0.00008 -2.13275 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04464 -0.00001 -0.00001 -0.00011 -0.00011 -1.04475 D18 1.04464 0.00001 0.00001 0.00011 0.00011 1.04475 D19 1.01250 0.00001 0.00002 0.00018 0.00020 1.01271 D20 3.10946 0.00001 0.00002 0.00007 0.00009 3.10955 D21 -1.08445 0.00002 0.00003 0.00029 0.00032 -1.08414 D22 -1.01250 -0.00001 -0.00002 -0.00018 -0.00020 -1.01271 D23 1.08445 -0.00002 -0.00003 -0.00029 -0.00032 1.08414 D24 -3.10946 -0.00001 -0.00002 -0.00007 -0.00009 -3.10955 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002735 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-3.098240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015534 0.000000 0.003905 2 6 0 0.030217 0.000000 1.538415 3 6 0 1.455548 0.000000 2.096617 4 1 0 1.456332 0.000000 3.192413 5 1 0 2.011939 -0.884695 1.762859 6 1 0 2.011939 0.884695 1.762859 7 1 0 -0.513106 0.878249 1.914464 8 1 0 -0.513106 -0.878249 1.914464 9 6 0 -1.424259 0.000000 -0.554548 10 6 0 -1.742769 0.000000 -1.849204 11 1 0 -0.983196 0.000000 -2.629477 12 1 0 -2.777007 0.000000 -2.182851 13 1 0 -2.230512 0.000000 0.181231 14 1 0 0.532005 -0.876415 -0.372680 15 1 0 0.532005 0.876415 -0.372680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535192 0.000000 3 C 2.558032 1.530738 0.000000 4 H 3.511834 2.183922 1.095796 0.000000 5 H 2.826173 2.181807 1.097110 1.770595 0.000000 6 H 2.826173 2.181807 1.097110 1.770595 1.769389 7 H 2.160818 1.099061 2.163354 2.506624 3.083311 8 H 2.160818 1.099061 2.163354 2.506624 2.529601 9 C 1.515380 2.548724 3.914328 4.726259 4.237985 10 C 2.533249 3.823537 5.079246 5.970942 5.284649 11 H 2.805543 4.289327 5.318218 6.312346 5.389447 12 H 3.522448 4.661365 6.019001 6.842122 6.267801 13 H 2.222065 2.636824 4.154003 4.760256 4.613309 14 H 1.099872 2.161522 2.778213 3.785812 2.598230 15 H 1.099872 2.161522 2.778213 3.785812 3.138828 6 7 8 9 10 6 H 0.000000 7 H 2.529601 0.000000 8 H 3.083311 1.756498 0.000000 9 C 4.237985 2.774444 2.774444 0.000000 10 C 5.284649 4.055686 4.055686 1.333260 0.000000 11 H 5.389447 4.651850 4.651850 2.121289 1.088934 12 H 6.267801 4.762831 4.762831 2.116908 1.086724 13 H 4.613309 2.593241 2.593241 1.091519 2.088195 14 H 3.138828 3.066290 2.514615 2.151314 2.850057 15 H 2.598230 2.514615 3.066290 2.151314 2.850057 11 12 13 14 15 11 H 0.000000 12 H 1.848576 0.000000 13 H 3.075041 2.426426 0.000000 14 H 2.856059 3.872259 2.950665 0.000000 15 H 2.856059 3.872259 2.950665 1.752831 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.399247 0.000000 2 6 0 0.999561 0.765953 0.000000 3 6 0 2.459212 0.304888 0.000000 4 1 0 3.148191 1.156989 0.000000 5 1 0 2.682453 -0.304316 0.884695 6 1 0 2.682453 -0.304316 -0.884695 7 1 0 0.813054 1.399852 -0.878249 8 1 0 0.813054 1.399852 0.878249 9 6 0 -1.446887 0.051191 0.000000 10 6 0 -2.507997 -0.756043 0.000000 11 1 0 -2.407165 -1.840299 0.000000 12 1 0 -3.522290 -0.365942 0.000000 13 1 0 -1.611990 1.130151 0.000000 14 1 0 0.189451 -1.036212 0.876415 15 1 0 0.189451 -1.036212 -0.876415 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6284006 2.0432731 1.9337745 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.6611377030 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 5.00D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/200953/Gau-22992.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000136 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=15893403. 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) = -196.531583598 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0104 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 0.000042880 0.000000000 -0.000038929 2 6 -0.000032328 0.000000000 0.000061113 3 6 0.000039315 0.000000000 0.000005814 4 1 -0.000004205 0.000000000 0.000001018 5 1 -0.000010735 0.000001263 -0.000001850 6 1 -0.000010735 -0.000001263 -0.000001850 7 1 0.000011356 -0.000001337 -0.000020752 8 1 0.000011356 0.000001337 -0.000020752 9 6 -0.000005702 0.000000000 0.000020576 10 6 0.000011202 0.000000000 -0.000039781 11 1 -0.000017477 0.000000000 0.000002038 12 1 -0.000009299 0.000000000 0.000014274 13 1 -0.000009749 0.000000000 -0.000010491 14 1 -0.000007939 0.000004567 0.000014786 15 1 -0.000007939 -0.000004567 0.000014786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061113 RMS 0.000018055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039615 RMS 0.000012090 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.65D-07 DEPred=-3.10D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.04D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01493 0.03293 Eigenvalues --- 0.03293 0.03371 0.03805 0.04390 0.05048 Eigenvalues --- 0.05369 0.05431 0.08080 0.09700 0.12241 Eigenvalues --- 0.12537 0.12884 0.15062 0.16000 0.16021 Eigenvalues --- 0.16204 0.16424 0.18912 0.21865 0.22792 Eigenvalues --- 0.28405 0.29845 0.32720 0.34327 0.34757 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34845 0.34945 0.35877 0.67681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.39138428D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17516 -0.17313 -0.00203 Iteration 1 RMS(Cart)= 0.00029239 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.47D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90109 0.00002 0.00008 0.00004 0.00013 2.90122 R2 2.86365 0.00003 -0.00010 0.00017 0.00008 2.86373 R3 2.07846 -0.00001 0.00000 -0.00004 -0.00004 2.07842 R4 2.07846 -0.00001 0.00000 -0.00004 -0.00004 2.07842 R5 2.89268 0.00001 0.00002 0.00003 0.00005 2.89272 R6 2.07692 -0.00001 0.00000 -0.00004 -0.00005 2.07688 R7 2.07692 -0.00001 0.00000 -0.00004 -0.00005 2.07688 R8 2.07075 0.00000 -0.00002 0.00001 -0.00001 2.07075 R9 2.07324 -0.00001 0.00000 -0.00002 -0.00002 2.07322 R10 2.07324 -0.00001 0.00000 -0.00002 -0.00002 2.07322 R11 2.51950 0.00003 0.00000 0.00004 0.00004 2.51954 R12 2.06267 0.00000 0.00001 0.00000 0.00001 2.06268 R13 2.05779 -0.00001 0.00000 -0.00005 -0.00004 2.05775 R14 2.05361 0.00000 0.00002 0.00000 0.00002 2.05363 A1 1.97802 -0.00002 -0.00011 -0.00007 -0.00018 1.97784 A2 1.90435 0.00000 0.00006 -0.00010 -0.00003 1.90431 A3 1.90435 0.00000 0.00006 -0.00010 -0.00003 1.90431 A4 1.91411 0.00001 -0.00002 0.00008 0.00006 1.91417 A5 1.91411 0.00001 -0.00002 0.00008 0.00006 1.91417 A6 1.84407 0.00000 0.00004 0.00011 0.00015 1.84422 A7 1.97387 0.00001 -0.00003 0.00000 -0.00003 1.97384 A8 1.90421 -0.00001 -0.00002 -0.00012 -0.00014 1.90407 A9 1.90421 -0.00001 -0.00002 -0.00012 -0.00014 1.90407 A10 1.91297 0.00000 0.00003 0.00004 0.00006 1.91304 A11 1.91297 0.00000 0.00003 0.00004 0.00006 1.91304 A12 1.85156 0.00001 0.00003 0.00018 0.00020 1.85177 A13 1.94478 0.00000 -0.00004 -0.00001 -0.00005 1.94473 A14 1.94044 -0.00001 0.00001 -0.00007 -0.00007 1.94038 A15 1.94044 -0.00001 0.00001 -0.00007 -0.00007 1.94038 A16 1.87953 0.00001 0.00000 0.00005 0.00005 1.87958 A17 1.87953 0.00001 0.00000 0.00005 0.00005 1.87958 A18 1.87603 0.00001 0.00002 0.00007 0.00009 1.87612 A19 2.18944 0.00004 0.00008 0.00016 0.00025 2.18969 A20 2.02444 0.00000 -0.00003 0.00002 -0.00001 2.02444 A21 2.06930 -0.00003 -0.00006 -0.00019 -0.00024 2.06905 A22 2.12841 0.00003 0.00014 0.00012 0.00025 2.12866 A23 2.12409 -0.00003 -0.00013 -0.00014 -0.00028 2.12381 A24 2.03069 0.00000 -0.00001 0.00003 0.00002 2.03071 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00780 0.00000 0.00000 -0.00004 -0.00004 -1.00785 D3 1.00780 0.00000 0.00000 0.00004 0.00004 1.00785 D4 1.00342 0.00000 0.00005 0.00001 0.00007 1.00349 D5 3.13721 0.00000 0.00005 -0.00003 0.00002 3.13723 D6 -1.13037 0.00000 0.00006 0.00005 0.00011 -1.13026 D7 -1.00342 0.00000 -0.00005 -0.00001 -0.00007 -1.00349 D8 1.13037 0.00000 -0.00006 -0.00005 -0.00011 1.13026 D9 -3.13721 0.00000 -0.00005 0.00003 -0.00002 -3.13723 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.00884 -0.00001 -0.00001 -0.00011 -0.00012 -1.00896 D13 2.13275 -0.00001 -0.00001 -0.00011 -0.00012 2.13263 D14 1.00884 0.00001 0.00001 0.00011 0.00012 1.00896 D15 -2.13275 0.00001 0.00001 0.00011 0.00012 -2.13263 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04475 0.00000 -0.00002 0.00001 -0.00001 -1.04476 D18 1.04475 0.00000 0.00002 -0.00001 0.00001 1.04476 D19 1.01271 0.00001 0.00003 0.00013 0.00016 1.01286 D20 3.10955 0.00001 0.00001 0.00013 0.00014 3.10969 D21 -1.08414 0.00001 0.00005 0.00012 0.00017 -1.08397 D22 -1.01271 -0.00001 -0.00003 -0.00013 -0.00016 -1.01286 D23 1.08414 -0.00001 -0.00005 -0.00012 -0.00017 1.08397 D24 -3.10955 -0.00001 -0.00001 -0.00013 -0.00014 -3.10969 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.371004D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0999 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0958 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3333 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0915 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.3323 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.1112 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.1112 -DE/DX = 0.0 ! ! A4 A(9,1,14) 109.6702 -DE/DX = 0.0 ! ! A5 A(9,1,15) 109.6702 -DE/DX = 0.0 ! ! A6 A(14,1,15) 105.6576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0945 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.1032 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1032 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.6054 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.6054 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0867 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4278 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.1791 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1791 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6892 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6892 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4888 -DE/DX = 0.0 ! ! A19 A(1,9,10) 125.4459 -DE/DX = 0.0 ! ! A20 A(1,9,13) 115.9921 -DE/DX = 0.0 ! ! A21 A(10,9,13) 118.5619 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.9488 -DE/DX = 0.0 ! ! A23 A(9,10,12) 121.7012 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.35 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.7428 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.7428 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 57.4916 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 179.7488 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -64.7656 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.4916 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 64.7656 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) -179.7488 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) 0.0 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -57.8022 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 122.1978 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) 57.8022 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) -122.1978 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.8598 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.8598 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.0238 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.164 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.1164 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.0238 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 62.1164 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.164 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(13,9,10,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015534 0.000000 0.003905 2 6 0 0.030217 0.000000 1.538415 3 6 0 1.455548 0.000000 2.096617 4 1 0 1.456332 0.000000 3.192413 5 1 0 2.011939 -0.884695 1.762859 6 1 0 2.011939 0.884695 1.762859 7 1 0 -0.513106 0.878249 1.914464 8 1 0 -0.513106 -0.878249 1.914464 9 6 0 -1.424259 0.000000 -0.554548 10 6 0 -1.742769 0.000000 -1.849204 11 1 0 -0.983196 0.000000 -2.629477 12 1 0 -2.777007 0.000000 -2.182851 13 1 0 -2.230512 0.000000 0.181231 14 1 0 0.532005 -0.876415 -0.372680 15 1 0 0.532005 0.876415 -0.372680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535192 0.000000 3 C 2.558032 1.530738 0.000000 4 H 3.511834 2.183922 1.095796 0.000000 5 H 2.826173 2.181807 1.097110 1.770595 0.000000 6 H 2.826173 2.181807 1.097110 1.770595 1.769389 7 H 2.160818 1.099061 2.163354 2.506624 3.083311 8 H 2.160818 1.099061 2.163354 2.506624 2.529601 9 C 1.515380 2.548724 3.914328 4.726259 4.237985 10 C 2.533249 3.823537 5.079246 5.970942 5.284649 11 H 2.805543 4.289327 5.318218 6.312346 5.389447 12 H 3.522448 4.661365 6.019001 6.842122 6.267801 13 H 2.222065 2.636824 4.154003 4.760256 4.613309 14 H 1.099872 2.161522 2.778213 3.785812 2.598230 15 H 1.099872 2.161522 2.778213 3.785812 3.138828 6 7 8 9 10 6 H 0.000000 7 H 2.529601 0.000000 8 H 3.083311 1.756498 0.000000 9 C 4.237985 2.774444 2.774444 0.000000 10 C 5.284649 4.055686 4.055686 1.333260 0.000000 11 H 5.389447 4.651850 4.651850 2.121289 1.088934 12 H 6.267801 4.762831 4.762831 2.116908 1.086724 13 H 4.613309 2.593241 2.593241 1.091519 2.088195 14 H 3.138828 3.066290 2.514615 2.151314 2.850057 15 H 2.598230 2.514615 3.066290 2.151314 2.850057 11 12 13 14 15 11 H 0.000000 12 H 1.848576 0.000000 13 H 3.075041 2.426426 0.000000 14 H 2.856059 3.872259 2.950665 0.000000 15 H 2.856059 3.872259 2.950665 1.752831 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.399247 0.000000 2 6 0 0.999561 0.765953 0.000000 3 6 0 2.459212 0.304888 0.000000 4 1 0 3.148191 1.156989 0.000000 5 1 0 2.682453 -0.304316 0.884695 6 1 0 2.682453 -0.304316 -0.884695 7 1 0 0.813054 1.399852 -0.878249 8 1 0 0.813054 1.399852 0.878249 9 6 0 -1.446887 0.051191 0.000000 10 6 0 -2.507997 -0.756043 0.000000 11 1 0 -2.407165 -1.840299 0.000000 12 1 0 -3.522290 -0.365942 0.000000 13 1 0 -1.611990 1.130151 0.000000 14 1 0 0.189451 -1.036212 0.876415 15 1 0 0.189451 -1.036212 -0.876415 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6284006 2.0432731 1.9337745 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18375 -10.18220 -10.18129 -10.17364 -10.17156 Alpha occ. eigenvalues -- -0.79895 -0.74794 -0.67268 -0.58793 -0.55096 Alpha occ. eigenvalues -- -0.46044 -0.45239 -0.42460 -0.40295 -0.38918 Alpha occ. eigenvalues -- -0.35761 -0.33184 -0.33109 -0.32724 -0.24653 Alpha virt. eigenvalues -- 0.02188 0.09794 0.12204 0.13412 0.14298 Alpha virt. eigenvalues -- 0.15422 0.17032 0.17746 0.19209 0.20219 Alpha virt. eigenvalues -- 0.21394 0.23698 0.27284 0.30115 0.35220 Alpha virt. eigenvalues -- 0.47611 0.52185 0.55129 0.55641 0.56270 Alpha virt. eigenvalues -- 0.59626 0.61851 0.66597 0.67601 0.69900 Alpha virt. eigenvalues -- 0.70349 0.72054 0.80675 0.83013 0.85865 Alpha virt. eigenvalues -- 0.86616 0.88020 0.90357 0.90379 0.93412 Alpha virt. eigenvalues -- 0.95228 0.95675 0.96549 0.97449 1.01035 Alpha virt. eigenvalues -- 1.14988 1.17352 1.24351 1.38928 1.41763 Alpha virt. eigenvalues -- 1.48340 1.53054 1.68388 1.70284 1.74125 Alpha virt. eigenvalues -- 1.85311 1.86902 1.93520 1.96896 1.99074 Alpha virt. eigenvalues -- 1.99704 2.05572 2.13600 2.19935 2.20930 Alpha virt. eigenvalues -- 2.21972 2.32932 2.33398 2.35296 2.50106 Alpha virt. eigenvalues -- 2.55626 2.59496 2.66952 2.81966 2.92859 Alpha virt. eigenvalues -- 4.11021 4.15931 4.24456 4.35796 4.53491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019580 0.381039 -0.042643 0.003995 -0.004352 -0.004352 2 C 0.381039 4.959222 0.367996 -0.026561 -0.034674 -0.034674 3 C -0.042643 0.367996 5.069408 0.372098 0.377564 0.377564 4 H 0.003995 -0.026561 0.372098 0.574444 -0.031041 -0.031041 5 H -0.004352 -0.034674 0.377564 -0.031041 0.577359 -0.032745 6 H -0.004352 -0.034674 0.377564 -0.031041 -0.032745 0.577359 7 H -0.042074 0.378377 -0.038185 -0.002722 0.005215 -0.004568 8 H -0.042074 0.378377 -0.038185 -0.002722 -0.004568 0.005215 9 C 0.383631 -0.027297 0.003182 -0.000104 0.000054 0.000054 10 C -0.038178 0.002879 -0.000157 0.000002 0.000001 0.000001 11 H -0.010318 0.000138 0.000001 0.000000 0.000000 0.000000 12 H 0.004617 -0.000142 0.000002 0.000000 0.000000 0.000000 13 H -0.063651 -0.003859 0.000202 -0.000002 0.000010 0.000010 14 H 0.369828 -0.039782 -0.002805 -0.000047 0.005067 -0.000494 15 H 0.369828 -0.039782 -0.002805 -0.000047 -0.000494 0.005067 7 8 9 10 11 12 1 C -0.042074 -0.042074 0.383631 -0.038178 -0.010318 0.004617 2 C 0.378377 0.378377 -0.027297 0.002879 0.000138 -0.000142 3 C -0.038185 -0.038185 0.003182 -0.000157 0.000001 0.000002 4 H -0.002722 -0.002722 -0.000104 0.000002 0.000000 0.000000 5 H 0.005215 -0.004568 0.000054 0.000001 0.000000 0.000000 6 H -0.004568 0.005215 0.000054 0.000001 0.000000 0.000000 7 H 0.607233 -0.040436 -0.001842 0.000240 0.000007 -0.000001 8 H -0.040436 0.607233 -0.001842 0.000240 0.000007 -0.000001 9 C -0.001842 -0.001842 4.786697 0.670296 -0.037656 -0.020080 10 C 0.000240 0.000240 0.670296 5.033389 0.369894 0.363080 11 H 0.000007 0.000007 -0.037656 0.369894 0.580763 -0.044461 12 H -0.000001 -0.000001 -0.020080 0.363080 -0.044461 0.569039 13 H 0.002490 0.002490 0.374235 -0.047408 0.006110 -0.008453 14 H 0.005880 -0.005651 -0.036123 -0.006099 0.002037 -0.000085 15 H -0.005651 0.005880 -0.036123 -0.006099 0.002037 -0.000085 13 14 15 1 C -0.063651 0.369828 0.369828 2 C -0.003859 -0.039782 -0.039782 3 C 0.000202 -0.002805 -0.002805 4 H -0.000002 -0.000047 -0.000047 5 H 0.000010 0.005067 -0.000494 6 H 0.000010 -0.000494 0.005067 7 H 0.002490 0.005880 -0.005651 8 H 0.002490 -0.005651 0.005880 9 C 0.374235 -0.036123 -0.036123 10 C -0.047408 -0.006099 -0.006099 11 H 0.006110 0.002037 0.002037 12 H -0.008453 -0.000085 -0.000085 13 H 0.605742 0.003961 0.003961 14 H 0.003961 0.593620 -0.036969 15 H 0.003961 -0.036969 0.593620 Mulliken charges: 1 1 C -0.284878 2 C -0.261257 3 C -0.443238 4 H 0.143748 5 H 0.142604 6 H 0.142604 7 H 0.136038 8 H 0.136038 9 C -0.057080 10 C -0.342080 11 H 0.131441 12 H 0.136570 13 H 0.124161 14 H 0.147664 15 H 0.147664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010450 2 C 0.010820 3 C -0.014282 9 C 0.067081 10 C -0.074068 Electronic spatial extent (au): = 661.7904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3645 Y= 0.0763 Z= 0.0000 Tot= 0.3724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2937 YY= -32.0790 ZZ= -34.1987 XY= -0.1401 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1033 YY= 1.1115 ZZ= -1.0082 XY= -0.1401 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8824 YYY= -0.8563 ZZZ= 0.0000 XYY= -1.1944 XXY= 1.0138 XXZ= 0.0000 XZZ= 4.0407 YZZ= 0.1992 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.3722 YYYY= -130.4428 ZZZZ= -55.8773 XXXY= -67.4663 XXXZ= 0.0000 YYYX= -65.5778 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -138.2272 XXZZ= -137.6192 YYZZ= -31.1441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.7649 N-N= 1.686611377030D+02 E-N=-7.909982039122D+02 KE= 1.945089117155D+02 Symmetry A' KE= 1.864957267864D+02 Symmetry A" KE= 8.013184929136D+00 B after Tr= 0.000226 0.000000 0.009574 Rot= 1.000000 0.000000 -0.000937 0.000000 Ang= -0.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 H,10,B10,9,A9,1,D8,0 H,10,B11,9,A10,1,D9,0 H,9,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53519189 B2=1.53073842 B3=1.09579604 B4=1.0971097 B5=1.0971097 B6=1.09906058 B7=1.09906058 B8=1.5153798 B9=1.33326002 B10=1.08893429 B11=1.08672413 B12=1.09151884 B13=1.09987231 B14=1.09987231 A1=113.09453259 A2=111.42780383 A3=111.1791028 A4=111.1791028 A5=109.10321384 A6=109.10321384 A7=113.33229796 A8=125.44593808 A9=121.94883671 A10=121.70120373 A11=115.99214933 A12=109.11115737 A13=109.11115737 D1=180. D2=-59.85975303 D3=59.85975303 D4=122.25720525 D5=-122.25720525 D6=180. D7=180. D8=0. D9=180. D10=0. D11=57.49160267 D12=-57.49160267 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H10\SBLOCK\23-Jan-2018\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\1-Pentene\\0,1\C,-0.0149 438485,-0.0000000008,0.0044032401\C,0.0308066867,0.0000000009,1.538913 2712\C,1.4561382594,-0.0000000008,2.0971157702\H,1.4569225114,0.000000 0004,3.1929115331\H,2.0125290873,-0.8846945961,1.7633577467\H,2.012529 0902,0.8846945918,1.7633577447\H,-0.5125162135,0.8782490321,1.91496250 82\H,-0.5125162164,-0.8782490277,1.9149625102\C,-1.4236690683,0.000000 0009,-0.5540492513\C,-1.7421792034,-0.0000000001,-1.8487050305\H,-0.98 26064439,-0.0000000022,-2.6289787779\H,-2.7764173267,0.0000000012,-2.1 823527945\H,-2.2299216386,0.000000003,0.1817293688\H,0.5325953699,-0.8 76415274,-0.3721816257\H,0.5325953728,0.8764152697,-0.3721816277\\Vers ion=EM64L-G09RevD.01\State=1-A'\HF=-196.5315836\RMSD=2.837e-09\RMSF=1. 806e-05\Dipole=0.0927238,0.,0.1134611\Quadrupole=0.3814286,-0.749599,0 .3681703,0.,-0.4633706,0.\PG=CS [SG(C5H4),X(H6)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 55.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:03:31 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-13362/200953/Gau-22992.chk" --------- 1-Pentene --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0155338909,-0.0000000004,0.0039045737 C,0,0.0302166443,0.0000000013,1.5384146048 C,0,1.455548217,-0.0000000005,2.0966171037 H,0,1.456332469,0.0000000008,3.1924128666 H,0,2.0119390448,-0.8846945957,1.7628590803 H,0,2.0119390478,0.8846945922,1.7628590783 H,0,-0.5131062559,0.8782490325,1.9144638418 H,0,-0.5131062588,-0.8782490273,1.9144638438 C,0,-1.4242591108,0.0000000013,-0.5545479177 C,0,-1.7427692458,0.0000000003,-1.8492036969 H,0,-0.9831964863,-0.0000000018,-2.6294774443 H,0,-2.7770073691,0.0000000016,-2.182851461 H,0,-2.230511681,0.0000000034,0.1812307024 H,0,0.5320053275,-0.8764152736,-0.3726802921 H,0,0.5320053304,0.8764152701,-0.3726802941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5154 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0999 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5307 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3333 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.3323 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.1112 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.1112 calculate D2E/DX2 analytically ! ! A4 A(9,1,14) 109.6702 calculate D2E/DX2 analytically ! ! A5 A(9,1,15) 109.6702 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 105.6576 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0945 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.1032 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.1032 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.6054 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.6054 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.0867 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4278 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.1791 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.1791 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6892 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.6892 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.4888 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 125.4459 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 115.9921 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 118.5619 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 121.9488 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 121.7012 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 116.35 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -57.7428 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 57.7428 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 57.4916 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) 179.7488 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -64.7656 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -57.4916 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,7) 64.7656 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,8) -179.7488 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(14,1,9,10) -57.8022 calculate D2E/DX2 analytically ! ! D13 D(14,1,9,13) 122.1978 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,10) 57.8022 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,13) -122.1978 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -59.8598 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 59.8598 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 58.0238 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.164 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -62.1164 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.0238 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 62.1164 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.164 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(13,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(13,9,10,12) 0.0 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 -0.015534 0.000000 0.003905 2 6 0 0.030217 0.000000 1.538415 3 6 0 1.455548 0.000000 2.096617 4 1 0 1.456332 0.000000 3.192413 5 1 0 2.011939 -0.884695 1.762859 6 1 0 2.011939 0.884695 1.762859 7 1 0 -0.513106 0.878249 1.914464 8 1 0 -0.513106 -0.878249 1.914464 9 6 0 -1.424259 0.000000 -0.554548 10 6 0 -1.742769 0.000000 -1.849204 11 1 0 -0.983196 0.000000 -2.629477 12 1 0 -2.777007 0.000000 -2.182851 13 1 0 -2.230512 0.000000 0.181231 14 1 0 0.532005 -0.876415 -0.372680 15 1 0 0.532005 0.876415 -0.372680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535192 0.000000 3 C 2.558032 1.530738 0.000000 4 H 3.511834 2.183922 1.095796 0.000000 5 H 2.826173 2.181807 1.097110 1.770595 0.000000 6 H 2.826173 2.181807 1.097110 1.770595 1.769389 7 H 2.160818 1.099061 2.163354 2.506624 3.083311 8 H 2.160818 1.099061 2.163354 2.506624 2.529601 9 C 1.515380 2.548724 3.914328 4.726259 4.237985 10 C 2.533249 3.823537 5.079246 5.970942 5.284649 11 H 2.805543 4.289327 5.318218 6.312346 5.389447 12 H 3.522448 4.661365 6.019001 6.842122 6.267801 13 H 2.222065 2.636824 4.154003 4.760256 4.613309 14 H 1.099872 2.161522 2.778213 3.785812 2.598230 15 H 1.099872 2.161522 2.778213 3.785812 3.138828 6 7 8 9 10 6 H 0.000000 7 H 2.529601 0.000000 8 H 3.083311 1.756498 0.000000 9 C 4.237985 2.774444 2.774444 0.000000 10 C 5.284649 4.055686 4.055686 1.333260 0.000000 11 H 5.389447 4.651850 4.651850 2.121289 1.088934 12 H 6.267801 4.762831 4.762831 2.116908 1.086724 13 H 4.613309 2.593241 2.593241 1.091519 2.088195 14 H 3.138828 3.066290 2.514615 2.151314 2.850057 15 H 2.598230 2.514615 3.066290 2.151314 2.850057 11 12 13 14 15 11 H 0.000000 12 H 1.848576 0.000000 13 H 3.075041 2.426426 0.000000 14 H 2.856059 3.872259 2.950665 0.000000 15 H 2.856059 3.872259 2.950665 1.752831 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.399247 0.000000 2 6 0 0.999561 0.765953 0.000000 3 6 0 2.459212 0.304888 0.000000 4 1 0 3.148191 1.156989 0.000000 5 1 0 2.682453 -0.304316 0.884695 6 1 0 2.682453 -0.304316 -0.884695 7 1 0 0.813054 1.399852 -0.878249 8 1 0 0.813054 1.399852 0.878249 9 6 0 -1.446887 0.051191 0.000000 10 6 0 -2.507997 -0.756043 0.000000 11 1 0 -2.407165 -1.840299 0.000000 12 1 0 -3.522290 -0.365942 0.000000 13 1 0 -1.611990 1.130151 0.000000 14 1 0 0.189451 -1.036212 0.876415 15 1 0 0.189451 -1.036212 -0.876415 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6284006 2.0432731 1.9337745 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.6611377030 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 5.00D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/200953/Gau-22992.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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15893403. 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) = -196.531583598 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0104 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=15851015. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 3.85D-15 2.56D-09 XBig12= 4.64D+01 4.51D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.85D-15 2.56D-09 XBig12= 4.25D+00 8.49D-01. 39 vectors produced by pass 2 Test12= 3.85D-15 2.56D-09 XBig12= 2.66D-02 3.57D-02. 39 vectors produced by pass 3 Test12= 3.85D-15 2.56D-09 XBig12= 2.99D-05 1.01D-03. 39 vectors produced by pass 4 Test12= 3.85D-15 2.56D-09 XBig12= 2.36D-08 2.23D-05. 16 vectors produced by pass 5 Test12= 3.85D-15 2.56D-09 XBig12= 1.71D-11 6.14D-07. 3 vectors produced by pass 6 Test12= 3.85D-15 2.56D-09 XBig12= 1.06D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.92D-15 Solved reduced A of dimension 214 with 39 vectors. Isotropic polarizability for W= 0.000000 52.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18375 -10.18220 -10.18129 -10.17364 -10.17156 Alpha occ. eigenvalues -- -0.79895 -0.74794 -0.67268 -0.58793 -0.55096 Alpha occ. eigenvalues -- -0.46044 -0.45239 -0.42460 -0.40295 -0.38918 Alpha occ. eigenvalues -- -0.35761 -0.33184 -0.33109 -0.32724 -0.24653 Alpha virt. eigenvalues -- 0.02188 0.09794 0.12204 0.13412 0.14298 Alpha virt. eigenvalues -- 0.15422 0.17032 0.17746 0.19209 0.20219 Alpha virt. eigenvalues -- 0.21394 0.23698 0.27284 0.30115 0.35220 Alpha virt. eigenvalues -- 0.47611 0.52185 0.55129 0.55641 0.56270 Alpha virt. eigenvalues -- 0.59626 0.61851 0.66597 0.67601 0.69900 Alpha virt. eigenvalues -- 0.70349 0.72054 0.80675 0.83013 0.85865 Alpha virt. eigenvalues -- 0.86616 0.88020 0.90357 0.90379 0.93412 Alpha virt. eigenvalues -- 0.95228 0.95675 0.96549 0.97449 1.01035 Alpha virt. eigenvalues -- 1.14988 1.17352 1.24351 1.38928 1.41763 Alpha virt. eigenvalues -- 1.48340 1.53054 1.68388 1.70284 1.74125 Alpha virt. eigenvalues -- 1.85311 1.86902 1.93520 1.96896 1.99074 Alpha virt. eigenvalues -- 1.99704 2.05572 2.13600 2.19935 2.20930 Alpha virt. eigenvalues -- 2.21972 2.32932 2.33398 2.35296 2.50106 Alpha virt. eigenvalues -- 2.55626 2.59496 2.66952 2.81966 2.92859 Alpha virt. eigenvalues -- 4.11021 4.15931 4.24456 4.35796 4.53491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019580 0.381039 -0.042643 0.003995 -0.004352 -0.004352 2 C 0.381039 4.959222 0.367996 -0.026561 -0.034674 -0.034674 3 C -0.042643 0.367996 5.069408 0.372098 0.377564 0.377564 4 H 0.003995 -0.026561 0.372098 0.574444 -0.031041 -0.031041 5 H -0.004352 -0.034674 0.377564 -0.031041 0.577360 -0.032745 6 H -0.004352 -0.034674 0.377564 -0.031041 -0.032745 0.577360 7 H -0.042074 0.378377 -0.038185 -0.002722 0.005215 -0.004568 8 H -0.042074 0.378377 -0.038185 -0.002722 -0.004568 0.005215 9 C 0.383631 -0.027297 0.003182 -0.000104 0.000054 0.000054 10 C -0.038178 0.002879 -0.000157 0.000002 0.000001 0.000001 11 H -0.010318 0.000138 0.000001 0.000000 0.000000 0.000000 12 H 0.004617 -0.000142 0.000002 0.000000 0.000000 0.000000 13 H -0.063651 -0.003859 0.000202 -0.000002 0.000010 0.000010 14 H 0.369828 -0.039782 -0.002805 -0.000047 0.005067 -0.000494 15 H 0.369828 -0.039782 -0.002805 -0.000047 -0.000494 0.005067 7 8 9 10 11 12 1 C -0.042074 -0.042074 0.383631 -0.038178 -0.010318 0.004617 2 C 0.378377 0.378377 -0.027297 0.002879 0.000138 -0.000142 3 C -0.038185 -0.038185 0.003182 -0.000157 0.000001 0.000002 4 H -0.002722 -0.002722 -0.000104 0.000002 0.000000 0.000000 5 H 0.005215 -0.004568 0.000054 0.000001 0.000000 0.000000 6 H -0.004568 0.005215 0.000054 0.000001 0.000000 0.000000 7 H 0.607233 -0.040436 -0.001842 0.000240 0.000007 -0.000001 8 H -0.040436 0.607233 -0.001842 0.000240 0.000007 -0.000001 9 C -0.001842 -0.001842 4.786697 0.670296 -0.037656 -0.020080 10 C 0.000240 0.000240 0.670296 5.033389 0.369894 0.363080 11 H 0.000007 0.000007 -0.037656 0.369894 0.580763 -0.044461 12 H -0.000001 -0.000001 -0.020080 0.363080 -0.044461 0.569039 13 H 0.002490 0.002490 0.374235 -0.047408 0.006110 -0.008453 14 H 0.005880 -0.005651 -0.036123 -0.006099 0.002037 -0.000085 15 H -0.005651 0.005880 -0.036123 -0.006099 0.002037 -0.000085 13 14 15 1 C -0.063651 0.369828 0.369828 2 C -0.003859 -0.039782 -0.039782 3 C 0.000202 -0.002805 -0.002805 4 H -0.000002 -0.000047 -0.000047 5 H 0.000010 0.005067 -0.000494 6 H 0.000010 -0.000494 0.005067 7 H 0.002490 0.005880 -0.005651 8 H 0.002490 -0.005651 0.005880 9 C 0.374235 -0.036123 -0.036123 10 C -0.047408 -0.006099 -0.006099 11 H 0.006110 0.002037 0.002037 12 H -0.008453 -0.000085 -0.000085 13 H 0.605742 0.003961 0.003961 14 H 0.003961 0.593620 -0.036969 15 H 0.003961 -0.036969 0.593620 Mulliken charges: 1 1 C -0.284877 2 C -0.261257 3 C -0.443238 4 H 0.143747 5 H 0.142604 6 H 0.142604 7 H 0.136038 8 H 0.136038 9 C -0.057080 10 C -0.342080 11 H 0.131441 12 H 0.136570 13 H 0.124161 14 H 0.147664 15 H 0.147664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010451 2 C 0.010820 3 C -0.014282 9 C 0.067081 10 C -0.074068 APT charges: 1 1 C 0.115269 2 C 0.157068 3 C 0.087608 4 H -0.040312 5 H -0.030206 6 H -0.030206 7 H -0.056141 8 H -0.056141 9 C 0.060008 10 C -0.108514 11 H 0.014987 12 H 0.007818 13 H -0.006668 14 H -0.057285 15 H -0.057285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000699 2 C 0.044785 3 C -0.013115 9 C 0.053340 10 C -0.085709 Electronic spatial extent (au): = 661.7904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3645 Y= 0.0763 Z= 0.0000 Tot= 0.3724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2937 YY= -32.0790 ZZ= -34.1987 XY= -0.1401 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1033 YY= 1.1115 ZZ= -1.0082 XY= -0.1401 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8824 YYY= -0.8563 ZZZ= 0.0000 XYY= -1.1944 XXY= 1.0138 XXZ= 0.0000 XZZ= 4.0407 YZZ= 0.1992 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.3722 YYYY= -130.4428 ZZZZ= -55.8773 XXXY= -67.4663 XXXZ= 0.0000 YYYX= -65.5778 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -138.2272 XXZZ= -137.6192 YYZZ= -31.1441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.7649 N-N= 1.686611377030D+02 E-N=-7.909982022634D+02 KE= 1.945089111929D+02 Symmetry A' KE= 1.864957264274D+02 Symmetry A" KE= 8.013184765517D+00 Exact polarizability: 68.853 7.352 52.301 0.000 0.000 37.653 Approx polarizability: 82.551 10.497 74.213 0.000 0.000 53.565 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 --- -126.2522 -27.4454 -11.2499 -0.0010 -0.0004 -0.0002 Low frequencies --- 6.7593 116.7808 190.8010 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7810397 0.4996916 3.1153350 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -126.2090 116.7695 190.7969 Red. masses -- 1.8990 2.0608 2.5180 Frc consts -- 0.0178 0.0166 0.0540 IR Inten -- 0.2750 0.0072 0.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.19 -0.03 0.20 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.05 0.13 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.16 -0.05 -0.18 0.00 4 1 0.00 0.00 0.14 0.00 0.00 -0.15 0.16 -0.35 0.00 5 1 0.00 -0.10 -0.03 0.15 -0.13 -0.29 -0.20 -0.24 0.00 6 1 0.00 0.10 -0.03 -0.15 0.13 -0.29 -0.20 -0.24 0.00 7 1 0.02 0.13 0.17 -0.14 0.07 0.22 0.15 0.15 -0.01 8 1 -0.02 -0.13 0.17 0.14 -0.07 0.22 0.15 0.15 0.01 9 6 0.00 0.00 -0.17 0.00 0.00 -0.08 -0.07 0.06 0.00 10 6 0.00 0.00 0.17 0.00 0.00 -0.07 0.09 -0.16 0.00 11 1 0.00 0.00 0.56 0.00 0.00 0.17 0.35 -0.13 0.00 12 1 0.00 0.00 0.06 0.00 0.00 -0.32 0.00 -0.40 0.00 13 1 0.00 0.00 -0.56 0.00 0.00 -0.34 -0.25 0.04 0.00 14 1 -0.06 -0.15 -0.23 -0.11 0.11 0.30 -0.02 0.20 -0.01 15 1 0.06 0.15 -0.23 0.11 -0.11 0.30 -0.02 0.20 0.01 4 5 6 A" A' A' Frequencies -- 238.1954 397.9442 438.6979 Red. masses -- 1.0702 2.8780 2.6921 Frc consts -- 0.0358 0.2685 0.3053 IR Inten -- 0.0139 0.0494 1.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.13 0.05 0.00 0.09 0.07 0.00 2 6 0.00 0.00 -0.07 0.13 -0.11 0.00 0.10 0.15 0.00 3 6 0.00 0.00 0.02 0.25 0.06 0.00 0.08 -0.02 0.00 4 1 0.00 0.00 0.60 0.01 0.25 0.00 0.21 -0.13 0.00 5 1 -0.20 -0.44 -0.23 0.42 0.14 0.01 -0.02 -0.06 0.00 6 1 0.20 0.44 -0.23 0.42 0.14 -0.01 -0.02 -0.06 0.00 7 1 0.03 -0.05 -0.11 0.18 -0.08 0.01 0.15 0.16 -0.01 8 1 -0.03 0.05 -0.11 0.18 -0.08 -0.01 0.15 0.16 0.01 9 6 0.00 0.00 0.00 -0.19 0.07 0.00 -0.05 -0.21 0.00 10 6 0.00 0.00 0.01 -0.09 -0.08 0.00 -0.23 -0.02 0.00 11 1 0.00 0.00 0.02 0.09 -0.06 0.00 -0.63 -0.05 0.00 12 1 0.00 0.00 0.02 -0.16 -0.25 0.00 -0.09 0.34 0.00 13 1 0.00 0.00 0.00 -0.28 0.06 0.00 -0.08 -0.21 0.00 14 1 0.01 0.10 0.09 -0.24 0.01 0.00 0.21 0.10 -0.01 15 1 -0.01 -0.10 0.09 -0.24 0.01 0.00 0.21 0.10 0.01 7 8 9 A" A" A' Frequencies -- 568.1211 751.1148 882.1103 Red. masses -- 1.3101 1.1180 1.7737 Frc consts -- 0.2491 0.3716 0.8132 IR Inten -- 10.4725 0.8667 1.6332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.04 0.18 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.07 -0.01 -0.11 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.05 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.09 -0.50 0.29 0.00 5 1 -0.03 -0.01 0.00 -0.22 0.11 0.12 0.21 0.10 0.03 6 1 0.03 0.01 0.00 0.22 -0.11 0.12 0.21 0.10 -0.03 7 1 -0.01 -0.08 -0.08 -0.10 0.44 0.27 0.16 -0.05 0.01 8 1 0.01 0.08 -0.08 0.10 -0.44 0.27 0.16 -0.05 -0.01 9 6 0.00 0.00 0.16 0.00 0.00 0.05 0.07 -0.06 0.00 10 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.07 -0.03 0.00 11 1 0.00 0.00 0.35 0.00 0.00 0.09 -0.36 -0.07 0.00 12 1 0.00 0.00 -0.65 0.00 0.00 -0.19 0.24 0.39 0.00 13 1 0.00 0.00 -0.34 0.00 0.00 -0.06 -0.14 -0.09 0.00 14 1 0.18 -0.26 -0.21 0.09 0.28 0.14 -0.04 0.16 -0.01 15 1 -0.18 0.26 -0.21 -0.09 -0.28 0.14 -0.04 0.16 0.01 10 11 12 A" A" A' Frequencies -- 886.3565 933.4225 958.2503 Red. masses -- 1.2192 1.3612 1.9702 Frc consts -- 0.5643 0.6988 1.0659 IR Inten -- 3.8010 29.6017 0.5467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.01 0.19 0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 -0.07 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.01 -0.14 -0.02 0.00 4 1 0.00 0.00 0.20 0.00 0.00 0.04 -0.44 0.22 0.00 5 1 -0.37 0.15 0.14 -0.07 0.03 0.02 0.05 0.09 0.03 6 1 0.37 -0.15 0.14 0.07 -0.03 0.02 0.05 0.09 -0.03 7 1 -0.35 -0.01 0.05 -0.07 -0.03 0.00 0.19 -0.05 0.00 8 1 0.35 0.01 0.05 0.07 0.03 0.00 0.19 -0.05 0.00 9 6 0.00 0.00 -0.05 0.00 0.00 -0.06 -0.07 0.04 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 0.17 -0.12 0.03 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.67 0.31 0.06 0.00 12 1 0.00 0.00 0.28 0.00 0.00 -0.68 -0.29 -0.42 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.07 0.07 0.07 0.00 14 1 -0.01 -0.33 -0.13 -0.06 -0.06 -0.02 0.32 0.05 0.00 15 1 0.01 0.33 -0.13 0.06 0.06 -0.02 0.32 0.05 0.00 13 14 15 A" A' A' Frequencies -- 1028.2629 1057.4001 1090.4803 Red. masses -- 1.0662 2.3138 1.8860 Frc consts -- 0.6642 1.5242 1.3214 IR Inten -- 12.5517 0.0225 3.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.06 0.00 0.17 0.08 0.00 2 6 0.00 0.00 0.01 0.25 -0.04 0.00 -0.06 -0.14 0.00 3 6 0.00 0.00 -0.01 -0.15 0.14 0.00 0.04 0.05 0.00 4 1 0.00 0.00 0.01 0.12 -0.09 0.00 0.31 -0.17 0.00 5 1 -0.02 0.01 0.01 -0.43 0.01 -0.02 -0.17 -0.09 -0.04 6 1 0.02 -0.01 0.01 -0.43 0.01 0.02 -0.17 -0.09 0.04 7 1 -0.03 -0.03 -0.01 0.27 -0.04 0.00 -0.36 -0.22 0.00 8 1 0.03 0.03 -0.01 0.27 -0.04 0.00 -0.36 -0.22 0.00 9 6 0.00 0.00 -0.07 -0.02 0.03 0.00 -0.07 0.10 0.00 10 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 -0.05 0.00 11 1 0.00 0.00 0.53 -0.24 -0.07 0.00 -0.29 -0.07 0.00 12 1 0.00 0.00 -0.34 0.12 0.20 0.00 0.08 0.17 0.00 13 1 0.00 0.00 0.77 -0.19 0.01 0.00 -0.44 0.04 0.00 14 1 -0.07 -0.01 0.00 -0.27 -0.15 0.00 0.13 0.08 0.01 15 1 0.07 0.01 0.00 -0.27 -0.15 0.00 0.13 0.08 -0.01 16 17 18 A" A' A" Frequencies -- 1127.3960 1180.8740 1273.1193 Red. masses -- 1.4602 2.2263 1.3267 Frc consts -- 1.0935 1.8292 1.2669 IR Inten -- 0.0104 2.3601 0.0245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.07 0.19 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.10 0.02 -0.15 0.00 0.00 0.00 -0.13 3 6 0.00 0.00 0.07 0.01 0.10 0.00 0.00 0.00 0.11 4 1 0.00 0.00 -0.13 0.30 -0.14 0.00 0.00 0.00 -0.19 5 1 0.23 -0.11 -0.07 -0.26 -0.08 -0.05 0.25 -0.16 -0.08 6 1 -0.23 0.11 -0.07 -0.26 -0.08 0.05 -0.25 0.16 -0.08 7 1 0.14 0.28 0.08 -0.08 -0.16 0.01 -0.32 0.17 0.06 8 1 -0.14 -0.28 0.08 -0.08 -0.16 -0.01 0.32 -0.17 0.06 9 6 0.00 0.00 -0.10 0.10 -0.15 0.00 0.00 0.00 0.04 10 6 0.00 0.00 0.02 -0.07 0.07 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.06 0.37 0.10 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.05 -0.21 -0.31 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.12 0.46 -0.09 0.00 0.00 0.00 -0.03 14 1 0.50 -0.16 -0.10 -0.09 0.14 -0.03 -0.46 -0.15 0.00 15 1 -0.50 0.16 -0.10 -0.09 0.14 0.03 0.46 0.15 0.00 19 20 21 A' A" A' Frequencies -- 1308.7883 1340.6770 1348.8633 Red. masses -- 1.3181 1.0859 1.2472 Frc consts -- 1.3303 1.1500 1.3369 IR Inten -- 15.1481 0.0029 0.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 0.00 0.00 0.06 -0.03 -0.03 0.00 2 6 0.05 0.06 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 3 6 -0.01 -0.06 0.00 0.00 0.00 -0.05 0.00 0.02 0.00 4 1 -0.18 0.08 0.00 0.00 0.00 0.05 0.06 -0.03 0.00 5 1 0.07 0.06 0.05 -0.12 0.06 0.02 -0.01 -0.02 -0.02 6 1 0.07 0.06 -0.05 0.12 -0.06 0.02 -0.01 -0.02 0.02 7 1 -0.32 -0.06 -0.01 0.53 0.21 0.01 0.12 0.02 0.00 8 1 -0.32 -0.06 0.01 -0.53 -0.21 0.01 0.12 0.02 0.00 9 6 0.04 -0.04 0.00 0.00 0.00 0.01 0.01 -0.09 0.00 10 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.02 0.11 0.00 11 1 0.08 0.03 0.00 0.00 0.00 0.00 0.41 0.15 0.00 12 1 -0.09 -0.14 0.00 0.00 0.00 0.00 0.02 0.07 0.00 13 1 -0.24 -0.08 0.00 0.00 0.00 0.00 -0.81 -0.22 0.00 14 1 -0.53 -0.15 0.00 -0.33 -0.20 -0.01 0.13 0.02 0.00 15 1 -0.53 -0.15 0.00 0.33 0.20 -0.01 0.13 0.02 0.00 22 23 24 A' A' A' Frequencies -- 1405.2986 1441.4909 1473.9610 Red. masses -- 1.4971 1.2554 1.2231 Frc consts -- 1.7419 1.5369 1.5656 IR Inten -- 0.0773 1.6375 1.5730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.00 0.01 0.00 0.00 0.06 0.02 0.00 2 6 0.16 0.04 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.04 0.00 0.14 -0.03 0.00 0.00 0.00 0.00 4 1 -0.18 0.09 0.00 -0.41 0.39 0.00 0.02 -0.01 0.00 5 1 -0.04 0.09 0.09 -0.53 0.01 0.18 0.02 -0.01 -0.02 6 1 -0.04 0.09 -0.09 -0.53 0.01 -0.18 0.02 -0.01 0.02 7 1 -0.52 -0.16 0.00 0.08 0.05 0.01 0.03 0.00 -0.01 8 1 -0.52 -0.16 0.00 0.08 0.05 -0.01 0.03 0.00 0.01 9 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.11 -0.03 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 11 1 0.14 0.02 0.00 0.01 0.00 0.00 0.60 0.04 0.00 12 1 0.08 0.16 0.00 0.01 0.02 0.00 0.27 0.65 0.00 13 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.28 0.03 0.00 14 1 0.34 0.08 -0.02 -0.01 -0.03 -0.01 -0.12 -0.05 0.00 15 1 0.34 0.08 0.02 -0.01 -0.03 0.01 -0.12 -0.05 0.00 25 26 27 A' A' A" Frequencies -- 1505.8311 1522.4906 1528.4546 Red. masses -- 1.0759 1.0562 1.0411 Frc consts -- 1.4375 1.4424 1.4330 IR Inten -- 0.8417 0.8131 6.0347 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 -0.03 0.04 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.05 4 1 -0.03 0.02 0.00 0.19 -0.16 0.00 0.00 0.00 0.71 5 1 -0.02 -0.01 0.00 -0.03 0.35 0.26 0.41 0.27 0.05 6 1 -0.02 -0.01 0.00 -0.03 0.35 -0.26 -0.41 -0.27 0.05 7 1 0.03 -0.15 -0.12 0.15 -0.37 -0.32 -0.03 0.02 0.00 8 1 0.03 -0.15 0.12 0.15 -0.37 0.32 0.03 -0.02 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.51 0.43 0.02 -0.09 -0.08 -0.02 -0.01 0.00 15 1 -0.14 0.51 -0.43 0.02 -0.09 0.08 0.02 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1538.9191 1727.7793 3017.7931 Red. masses -- 1.0799 4.5311 1.0590 Frc consts -- 1.5068 7.9694 5.6821 IR Inten -- 2.7474 5.5326 5.6277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.02 0.00 -0.02 0.06 0.00 2 6 0.00 0.07 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.21 0.20 0.00 -0.01 0.01 0.00 -0.03 -0.04 0.00 5 1 0.03 -0.40 -0.29 -0.01 0.00 0.00 -0.01 0.02 -0.03 6 1 0.03 -0.40 0.29 -0.01 0.00 0.00 -0.01 0.02 0.03 7 1 0.05 -0.33 -0.28 0.02 0.01 0.00 -0.04 0.13 -0.19 8 1 0.05 -0.33 0.28 0.02 0.01 0.00 -0.04 0.13 0.19 9 6 0.00 0.00 0.00 0.37 0.20 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.31 -0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.50 -0.19 0.00 0.00 0.01 0.00 12 1 0.00 -0.01 0.00 -0.09 0.46 0.00 0.01 -0.01 0.00 13 1 0.00 0.00 0.00 -0.38 0.13 0.00 0.00 0.00 0.00 14 1 0.03 -0.10 -0.09 0.06 0.00 0.00 0.11 -0.37 0.54 15 1 0.03 -0.10 0.09 0.06 0.00 0.00 0.11 -0.37 -0.54 31 32 33 A' A" A' Frequencies -- 3029.7387 3039.8798 3041.7162 Red. masses -- 1.0599 1.1013 1.0363 Frc consts -- 5.7323 5.9962 5.6488 IR Inten -- 37.9371 3.3473 37.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.08 0.00 0.01 0.00 2 6 -0.02 0.06 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 4 1 0.01 0.01 0.00 0.00 0.00 0.00 0.30 0.40 0.00 5 1 -0.02 0.06 -0.09 -0.01 0.03 -0.04 0.11 -0.33 0.49 6 1 -0.02 0.06 0.09 0.01 -0.03 -0.04 0.11 -0.33 -0.49 7 1 0.11 -0.37 0.54 0.06 -0.21 0.28 0.01 -0.03 0.05 8 1 0.11 -0.37 -0.54 -0.06 0.21 0.28 0.01 -0.03 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.12 0.18 -0.10 0.35 -0.48 0.01 -0.04 0.06 15 1 0.04 -0.12 -0.18 0.10 -0.35 -0.48 0.01 -0.04 -0.06 34 35 36 A" A" A' Frequencies -- 3065.6423 3105.6237 3113.2110 Red. masses -- 1.1046 1.1029 1.1016 Frc consts -- 6.1162 6.2675 6.2908 IR Inten -- 33.8666 62.5613 40.6430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 -0.01 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.09 -0.03 -0.09 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.54 0.67 0.00 5 1 0.04 -0.12 0.17 -0.13 0.38 -0.53 -0.07 0.18 -0.29 6 1 -0.04 0.12 0.17 0.13 -0.38 -0.53 -0.07 0.18 0.29 7 1 -0.09 0.33 -0.45 -0.04 0.12 -0.17 -0.01 0.04 -0.05 8 1 0.09 -0.33 -0.45 0.04 -0.12 -0.17 -0.01 0.04 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 14 1 -0.06 0.21 -0.28 -0.01 0.04 -0.05 0.00 0.01 -0.01 15 1 0.06 -0.21 -0.28 0.01 -0.04 -0.05 0.00 0.01 0.01 37 38 39 A' A' A' Frequencies -- 3137.4289 3153.1058 3231.4233 Red. masses -- 1.0820 1.0678 1.1151 Frc consts -- 6.2753 6.2550 6.8603 IR Inten -- 23.4082 7.9259 22.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.01 0.08 0.00 0.00 0.03 0.00 0.00 0.01 0.00 10 6 0.02 0.00 0.00 -0.04 -0.05 0.00 -0.07 0.07 0.00 11 1 0.02 -0.16 0.00 -0.08 0.79 0.00 0.05 -0.58 0.00 12 1 -0.24 0.10 0.00 0.50 -0.21 0.00 0.75 -0.29 0.00 13 1 0.14 -0.94 0.00 0.04 -0.27 0.00 0.02 -0.11 0.00 14 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 -- 83.443119 883.259905 933.273854 X 0.975688 -0.219163 0.000000 Y 0.219163 0.975688 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03800 0.09806 0.09281 Rotational constants (GHZ): 21.62840 2.04327 1.93377 1 imaginary frequencies ignored. Zero-point vibrational energy 360060.6 (Joules/Mol) 86.05654 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 168.01 274.51 342.71 572.55 631.19 (Kelvin) 817.40 1080.69 1269.16 1275.27 1342.99 1378.71 1479.44 1521.36 1568.96 1622.07 1699.01 1831.73 1883.05 1928.93 1940.71 2021.91 2073.98 2120.70 2166.55 2190.52 2199.10 2214.16 2485.89 4341.93 4359.11 4373.70 4376.35 4410.77 4468.29 4479.21 4514.05 4536.61 4649.29 Zero-point correction= 0.137140 (Hartree/Particle) Thermal correction to Energy= 0.143026 Thermal correction to Enthalpy= 0.143970 Thermal correction to Gibbs Free Energy= 0.108245 Sum of electronic and zero-point Energies= -196.394444 Sum of electronic and thermal Energies= -196.388558 Sum of electronic and thermal Enthalpies= -196.387613 Sum of electronic and thermal Free Energies= -196.423338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.750 20.730 75.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.734 Vibrational 87.973 14.768 10.798 Vibration 1 0.608 1.935 3.153 Vibration 2 0.634 1.853 2.220 Vibration 3 0.656 1.782 1.816 Vibration 4 0.764 1.475 0.970 Vibration 5 0.799 1.386 0.831 Vibration 6 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.162478D-49 -49.789205 -114.643880 Total V=0 0.195256D+14 13.290605 30.602749 Vib (Bot) 0.750542D-62 -62.124625 -143.047236 Vib (Bot) 1 0.175139D+01 0.243382 0.560407 Vib (Bot) 2 0.104867D+01 0.020637 0.047519 Vib (Bot) 3 0.823868D+00 -0.084142 -0.193745 Vib (Bot) 4 0.448566D+00 -0.348174 -0.801700 Vib (Bot) 5 0.394463D+00 -0.403993 -0.930229 Vib (Bot) 6 0.271405D+00 -0.566382 -1.304143 Vib (V=0) 0.901954D+01 0.955184 2.199393 Vib (V=0) 1 0.232136D+01 0.365742 0.842153 Vib (V=0) 2 0.166177D+01 0.220570 0.507881 Vib (V=0) 3 0.146372D+01 0.165458 0.380982 Vib (V=0) 4 0.117172D+01 0.068825 0.158475 Vib (V=0) 5 0.113687D+01 0.055710 0.128277 Vib (V=0) 6 0.106891D+01 0.028942 0.066641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.938838D+05 4.972590 11.449813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042886 0.000000000 -0.000038913 2 6 -0.000032314 0.000000000 0.000061098 3 6 0.000039304 0.000000000 0.000005804 4 1 -0.000004204 0.000000000 0.000001020 5 1 -0.000010735 0.000001265 -0.000001848 6 1 -0.000010735 -0.000001265 -0.000001848 7 1 0.000011353 -0.000001336 -0.000020750 8 1 0.000011353 0.000001336 -0.000020750 9 6 -0.000005691 0.000000000 0.000020588 10 6 0.000011199 0.000000000 -0.000039787 11 1 -0.000017476 0.000000000 0.000002037 12 1 -0.000009302 0.000000000 0.000014274 13 1 -0.000009752 0.000000000 -0.000010493 14 1 -0.000007942 0.000004569 0.000014785 15 1 -0.000007942 -0.000004569 0.000014785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061098 RMS 0.000018053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039617 RMS 0.000012089 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 --- -0.00264 0.00229 0.00288 0.01919 0.03108 Eigenvalues --- 0.03459 0.03872 0.04065 0.04171 0.04444 Eigenvalues --- 0.04738 0.04766 0.07242 0.08089 0.10172 Eigenvalues --- 0.10872 0.11202 0.12625 0.12949 0.13233 Eigenvalues --- 0.13664 0.15593 0.16263 0.17889 0.22613 Eigenvalues --- 0.28407 0.29778 0.31464 0.32236 0.32599 Eigenvalues --- 0.33361 0.33456 0.33684 0.33773 0.34615 Eigenvalues --- 0.34985 0.35748 0.36356 0.64037 Eigenvalue 1 is -2.64D-03 should be greater than 0.000000 Eigenvector: D13 D15 D11 D12 D14 1 -0.41672 -0.41672 -0.40771 -0.40480 -0.40480 D10 D25 D26 D27 D28 1 -0.39579 -0.02771 -0.02526 -0.01551 -0.01306 Angle between quadratic step and forces= 34.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030926 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.93D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90109 0.00002 0.00000 0.00015 0.00015 2.90125 R2 2.86365 0.00003 0.00000 0.00008 0.00008 2.86373 R3 2.07846 -0.00001 0.00000 -0.00005 -0.00005 2.07841 R4 2.07846 -0.00001 0.00000 -0.00005 -0.00005 2.07841 R5 2.89268 0.00001 0.00000 0.00006 0.00006 2.89273 R6 2.07692 -0.00001 0.00000 -0.00005 -0.00005 2.07687 R7 2.07692 -0.00001 0.00000 -0.00005 -0.00005 2.07687 R8 2.07075 0.00000 0.00000 0.00000 0.00000 2.07076 R9 2.07324 -0.00001 0.00000 -0.00002 -0.00002 2.07321 R10 2.07324 -0.00001 0.00000 -0.00002 -0.00002 2.07321 R11 2.51950 0.00003 0.00000 0.00005 0.00005 2.51954 R12 2.06267 0.00000 0.00000 0.00000 0.00000 2.06268 R13 2.05779 -0.00001 0.00000 -0.00005 -0.00005 2.05774 R14 2.05361 0.00000 0.00000 0.00002 0.00002 2.05363 A1 1.97802 -0.00002 0.00000 -0.00017 -0.00017 1.97785 A2 1.90435 0.00000 0.00000 -0.00004 -0.00004 1.90430 A3 1.90435 0.00000 0.00000 -0.00004 -0.00004 1.90430 A4 1.91411 0.00001 0.00000 0.00007 0.00007 1.91417 A5 1.91411 0.00001 0.00000 0.00007 0.00007 1.91417 A6 1.84407 0.00000 0.00000 0.00015 0.00015 1.84422 A7 1.97387 0.00001 0.00000 -0.00002 -0.00002 1.97385 A8 1.90421 -0.00001 0.00000 -0.00014 -0.00014 1.90407 A9 1.90421 -0.00001 0.00000 -0.00014 -0.00014 1.90407 A10 1.91297 0.00000 0.00000 0.00005 0.00005 1.91303 A11 1.91297 0.00000 0.00000 0.00005 0.00005 1.91303 A12 1.85156 0.00001 0.00000 0.00021 0.00021 1.85177 A13 1.94478 0.00000 0.00000 -0.00003 -0.00003 1.94475 A14 1.94044 -0.00001 0.00000 -0.00008 -0.00008 1.94036 A15 1.94044 -0.00001 0.00000 -0.00008 -0.00008 1.94036 A16 1.87953 0.00001 0.00000 0.00005 0.00005 1.87958 A17 1.87953 0.00001 0.00000 0.00005 0.00005 1.87958 A18 1.87603 0.00001 0.00000 0.00009 0.00009 1.87612 A19 2.18944 0.00004 0.00000 0.00028 0.00028 2.18973 A20 2.02444 0.00000 0.00000 -0.00002 -0.00002 2.02443 A21 2.06930 -0.00003 0.00000 -0.00027 -0.00027 2.06903 A22 2.12841 0.00003 0.00000 0.00025 0.00025 2.12866 A23 2.12409 -0.00003 0.00000 -0.00029 -0.00029 2.12380 A24 2.03069 0.00000 0.00000 0.00004 0.00004 2.03073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00780 0.00000 0.00000 -0.00005 -0.00005 -1.00785 D3 1.00780 0.00000 0.00000 0.00005 0.00005 1.00785 D4 1.00342 0.00000 0.00000 0.00007 0.00007 1.00348 D5 3.13721 0.00000 0.00000 0.00002 0.00002 3.13723 D6 -1.13037 0.00000 0.00000 0.00011 0.00011 -1.13026 D7 -1.00342 0.00000 0.00000 -0.00007 -0.00007 -1.00348 D8 1.13037 0.00000 0.00000 -0.00011 -0.00011 1.13026 D9 -3.13721 0.00000 0.00000 -0.00002 -0.00002 -3.13723 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.00884 -0.00001 0.00000 -0.00013 -0.00013 -1.00897 D13 2.13275 -0.00001 0.00000 -0.00013 -0.00013 2.13262 D14 1.00884 0.00001 0.00000 0.00013 0.00013 1.00897 D15 -2.13275 0.00001 0.00000 0.00013 0.00013 -2.13262 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04475 0.00000 0.00000 0.00000 0.00000 -1.04475 D18 1.04475 0.00000 0.00000 0.00000 0.00000 1.04475 D19 1.01271 0.00001 0.00000 0.00016 0.00016 1.01286 D20 3.10955 0.00001 0.00000 0.00015 0.00015 3.10970 D21 -1.08414 0.00001 0.00000 0.00016 0.00016 -1.08397 D22 -1.01271 -0.00001 0.00000 -0.00016 -0.00016 -1.01286 D23 1.08414 -0.00001 0.00000 -0.00016 -0.00016 1.08397 D24 -3.10955 -0.00001 0.00000 -0.00015 -0.00015 -3.10970 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-3.596309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0999 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0958 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3333 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0915 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.3323 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.1112 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.1112 -DE/DX = 0.0 ! ! A4 A(9,1,14) 109.6702 -DE/DX = 0.0 ! ! A5 A(9,1,15) 109.6702 -DE/DX = 0.0 ! ! A6 A(14,1,15) 105.6576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0945 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.1032 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1032 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.6054 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.6054 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0867 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4278 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.1791 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1791 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6892 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6892 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4888 -DE/DX = 0.0 ! ! A19 A(1,9,10) 125.4459 -DE/DX = 0.0 ! ! A20 A(1,9,13) 115.9921 -DE/DX = 0.0 ! ! A21 A(10,9,13) 118.5619 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.9488 -DE/DX = 0.0 ! ! A23 A(9,10,12) 121.7012 -DE/DX = 0.0 ! ! A24 A(11,10,12) 116.35 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.7428 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.7428 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 57.4916 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 179.7488 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -64.7656 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.4916 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 64.7656 -DE/DX = 0.0 ! ! D9 D(15,1,2,8) -179.7488 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) 0.0 -DE/DX = 0.0 ! ! D12 D(14,1,9,10) -57.8022 -DE/DX = 0.0 ! ! D13 D(14,1,9,13) 122.1978 -DE/DX = 0.0 ! ! D14 D(15,1,9,10) 57.8022 -DE/DX = 0.0 ! ! D15 D(15,1,9,13) -122.1978 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.8598 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.8598 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.0238 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.164 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -62.1164 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.0238 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 62.1164 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.164 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(1,9,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(13,9,10,11) 180.0 -DE/DX = 0.0 ! ! 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:04:50 2018.