Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385913/Gau-1062951.inp" -scrdir="/scratch/webmo-1704971/385913/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1062952. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; --------------------- C4H8 cis-2-butene C2v --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.5002 B2 1.33266 B3 1.5002 B4 1.09492 B5 1.08983 B6 1.09492 B7 1.08752 B8 1.08752 B9 1.09492 B10 1.08983 B11 1.09492 A1 127.90833 A2 127.90833 A3 110.71101 A4 112.99326 A5 110.71101 A6 114.94627 A7 114.94627 A8 110.71101 A9 112.99326 A10 110.71101 D1 0. D2 -121.04825 D3 0. D4 121.04825 D5 58.95175 D6 180. D7 -121.04825 D8 0. D9 121.04825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,10) 1.0949 estimate D2E/DX2 ! ! R3 R(1,11) 1.0898 estimate D2E/DX2 ! ! R4 R(1,12) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.3327 estimate D2E/DX2 ! ! R6 R(2,9) 1.0875 estimate D2E/DX2 ! ! R7 R(3,4) 1.5002 estimate D2E/DX2 ! ! R8 R(3,8) 1.0875 estimate D2E/DX2 ! ! R9 R(4,5) 1.0949 estimate D2E/DX2 ! ! R10 R(4,6) 1.0898 estimate D2E/DX2 ! ! R11 R(4,7) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.711 estimate D2E/DX2 ! ! A2 A(2,1,11) 112.9933 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.711 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.8156 estimate D2E/DX2 ! ! A5 A(10,1,12) 106.5218 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.8156 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.9083 estimate D2E/DX2 ! ! A8 A(1,2,9) 114.9463 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.1454 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.9083 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.1454 estimate D2E/DX2 ! ! A12 A(4,3,8) 114.9463 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.711 estimate D2E/DX2 ! ! A14 A(3,4,6) 112.9933 estimate D2E/DX2 ! ! A15 A(3,4,7) 110.711 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.8156 estimate D2E/DX2 ! ! A17 A(5,4,7) 106.5218 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.8156 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -121.0483 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 58.9517 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 121.0483 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -58.9517 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -121.0483 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 121.0483 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 58.9517 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -58.9517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 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 1.500204 3 6 0 1.051463 0.000000 2.318991 4 6 0 2.505936 -0.000000 1.951403 5 1 0 3.010783 -0.877433 2.368642 6 1 0 2.672851 -0.000000 0.874432 7 1 0 3.010783 0.877433 2.368642 8 1 0 0.848373 0.000000 3.387382 9 1 0 -0.986060 0.000000 1.958886 10 1 0 -0.528221 0.877433 -0.387223 11 1 0 1.003243 0.000000 -0.425712 12 1 0 -0.528221 -0.877433 -0.387223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500204 0.000000 3 C 2.546232 1.332662 0.000000 4 C 3.176112 2.546232 1.500204 0.000000 5 H 3.930034 3.254057 2.147390 1.094919 0.000000 6 H 2.812252 2.745127 2.171554 1.089829 1.765432 7 H 3.930034 3.254057 2.147390 1.094919 1.754865 8 H 3.492004 2.069101 1.087522 2.193068 2.546317 9 H 2.193068 1.087522 2.069101 3.492004 4.112486 10 H 1.094919 2.147390 3.254057 3.930034 4.816523 11 H 1.089829 2.171554 2.745127 2.812252 3.550848 12 H 1.094919 2.147390 3.254057 3.930034 4.485459 6 7 8 9 10 6 H 0.000000 7 H 1.765432 0.000000 8 H 3.105420 2.546317 0.000000 9 H 3.816237 4.112486 2.325026 0.000000 10 H 3.550848 4.485459 4.112486 2.546317 0.000000 11 H 2.116120 3.550848 3.816237 3.105420 1.765432 12 H 3.550848 4.816523 4.112486 2.546317 1.754865 11 12 11 H 0.000000 12 H 1.765432 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.588056 -0.521192 2 6 0 0.000000 0.666331 0.662461 3 6 0 -0.000000 -0.666331 0.662461 4 6 0 -0.000000 -1.588056 -0.521192 5 1 0 -0.877433 -2.242729 -0.502170 6 1 0 -0.000000 -1.058060 -1.473469 7 1 0 0.877433 -2.242729 -0.502170 8 1 0 -0.000000 -1.162513 1.630194 9 1 0 0.000000 1.162513 1.630194 10 1 0 0.877433 2.242729 -0.502170 11 1 0 0.000000 1.058060 -1.473469 12 1 0 -0.877433 2.242729 -0.502170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3794091 5.0769918 4.0693941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5416691487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.09D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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) = -157.276564739 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16578 -10.16492 -10.16342 -10.16341 -0.79908 Alpha occ. eigenvalues -- -0.72530 -0.65828 -0.52738 -0.48123 -0.41974 Alpha occ. eigenvalues -- -0.41789 -0.40396 -0.38773 -0.36630 -0.33484 Alpha occ. eigenvalues -- -0.24649 Alpha virt. eigenvalues -- 0.00449 0.01707 0.02578 0.02826 0.05112 Alpha virt. eigenvalues -- 0.05166 0.06385 0.07309 0.08382 0.08769 Alpha virt. eigenvalues -- 0.10168 0.10460 0.12026 0.13813 0.14546 Alpha virt. eigenvalues -- 0.14911 0.15923 0.16800 0.19491 0.19911 Alpha virt. eigenvalues -- 0.22178 0.23053 0.23809 0.24097 0.24721 Alpha virt. eigenvalues -- 0.27334 0.33085 0.40394 0.40477 0.40595 Alpha virt. eigenvalues -- 0.43815 0.44228 0.47137 0.49740 0.50763 Alpha virt. eigenvalues -- 0.52934 0.53284 0.54226 0.56482 0.58987 Alpha virt. eigenvalues -- 0.59939 0.61662 0.61933 0.62978 0.64646 Alpha virt. eigenvalues -- 0.68754 0.69134 0.70834 0.72383 0.75033 Alpha virt. eigenvalues -- 0.75453 0.79052 0.82077 0.84316 0.84544 Alpha virt. eigenvalues -- 0.95032 0.97973 1.00672 1.05600 1.07796 Alpha virt. eigenvalues -- 1.10927 1.12634 1.18619 1.20671 1.24307 Alpha virt. eigenvalues -- 1.30097 1.31489 1.34918 1.41314 1.44722 Alpha virt. eigenvalues -- 1.45816 1.47438 1.48714 1.59093 1.65754 Alpha virt. eigenvalues -- 1.71381 1.79263 1.80118 1.81991 1.89399 Alpha virt. eigenvalues -- 1.95646 2.05700 2.09669 2.14122 2.16579 Alpha virt. eigenvalues -- 2.24784 2.25762 2.25808 2.26326 2.27241 Alpha virt. eigenvalues -- 2.32815 2.35614 2.42220 2.52515 2.53744 Alpha virt. eigenvalues -- 2.54496 2.60605 2.62990 2.66490 2.67827 Alpha virt. eigenvalues -- 2.78717 2.79435 2.80722 2.82939 2.90942 Alpha virt. eigenvalues -- 2.98383 3.08796 3.10985 3.16063 3.18380 Alpha virt. eigenvalues -- 3.18525 3.24385 3.28559 3.31110 3.33798 Alpha virt. eigenvalues -- 3.35076 3.36956 3.46072 3.47537 3.52307 Alpha virt. eigenvalues -- 3.55907 3.58536 3.60040 3.67347 3.69198 Alpha virt. eigenvalues -- 3.74353 3.77329 3.84965 3.93452 4.20334 Alpha virt. eigenvalues -- 4.22694 4.23486 4.32565 4.43854 4.46364 Alpha virt. eigenvalues -- 4.92001 23.71641 23.97546 24.03145 24.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085082 0.270649 -0.009969 -0.091821 0.002440 -0.007852 2 C 0.270649 4.835633 0.654338 -0.009969 -0.007030 0.014316 3 C -0.009969 0.654338 4.835633 0.270649 -0.042519 -0.068645 4 C -0.091821 -0.009969 0.270649 5.085082 0.412074 0.425725 5 H 0.002440 -0.007030 -0.042519 0.412074 0.586501 -0.029619 6 H -0.007852 0.014316 -0.068645 0.425725 -0.029619 0.580742 7 H 0.002440 -0.007030 -0.042519 0.412074 -0.039413 -0.029619 8 H 0.010392 -0.033599 0.394064 -0.050547 -0.002835 0.007150 9 H -0.050547 0.394064 -0.033599 0.010392 -0.000246 -0.000164 10 H 0.412074 -0.042519 -0.007030 0.002440 -0.000181 -0.000092 11 H 0.425725 -0.068645 0.014316 -0.007852 -0.000092 0.006032 12 H 0.412074 -0.042519 -0.007030 0.002440 0.000313 -0.000092 7 8 9 10 11 12 1 C 0.002440 0.010392 -0.050547 0.412074 0.425725 0.412074 2 C -0.007030 -0.033599 0.394064 -0.042519 -0.068645 -0.042519 3 C -0.042519 0.394064 -0.033599 -0.007030 0.014316 -0.007030 4 C 0.412074 -0.050547 0.010392 0.002440 -0.007852 0.002440 5 H -0.039413 -0.002835 -0.000246 -0.000181 -0.000092 0.000313 6 H -0.029619 0.007150 -0.000164 -0.000092 0.006032 -0.000092 7 H 0.586501 -0.002835 -0.000246 0.000313 -0.000092 -0.000181 8 H -0.002835 0.618407 -0.014582 -0.000246 -0.000164 -0.000246 9 H -0.000246 -0.014582 0.618407 -0.002835 0.007150 -0.002835 10 H 0.000313 -0.000246 -0.002835 0.586501 -0.029619 -0.039413 11 H -0.000092 -0.000164 0.007150 -0.029619 0.580742 -0.029619 12 H -0.000181 -0.000246 -0.002835 -0.039413 -0.029619 0.586501 Mulliken charges: 1 1 C -0.460685 2 C 0.042312 3 C 0.042312 4 C -0.460685 5 H 0.120606 6 H 0.102118 7 H 0.120606 8 H 0.075042 9 H 0.075042 10 H 0.120606 11 H 0.102118 12 H 0.120606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117354 2 C 0.117354 3 C 0.117354 4 C -0.117354 Electronic spatial extent (au): = 355.8314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2467 Tot= 0.2467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4275 YY= -25.3886 ZZ= -26.4898 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6589 YY= 1.3800 ZZ= 0.2789 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9275 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5923 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4086 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5860 YYYY= -332.2044 ZZZZ= -120.5463 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -58.6354 XXZZ= -31.4900 YYZZ= -77.4872 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.175416691487D+02 E-N=-5.988874336120D+02 KE= 1.564876122831D+02 Symmetry A1 KE= 7.644683673127D+01 Symmetry A2 KE= 1.959686259092D+00 Symmetry B1 KE= 4.122696134446D+00 Symmetry B2 KE= 7.395839315834D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007780 0.000000000 -0.000012001 2 6 -0.000000510 0.000000000 0.000008055 3 6 -0.000007684 0.000000000 0.000002468 4 6 0.000013541 -0.000000000 0.000004602 5 1 -0.000003155 -0.000005348 -0.000006305 6 1 0.000000671 0.000000000 0.000005526 7 1 -0.000003155 0.000005348 -0.000006305 8 1 -0.000001270 0.000000000 -0.000000805 9 1 0.000001092 -0.000000000 0.000001034 10 1 0.000006886 0.000005348 0.000001514 11 1 -0.000005522 0.000000000 0.000000703 12 1 0.000006886 -0.000005348 0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013541 RMS 0.000005053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008269 RMS 0.000003408 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00763 0.00763 0.01670 0.01670 0.02980 Eigenvalues --- 0.06960 0.06960 0.07313 0.07313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.32356 Eigenvalues --- 0.32356 0.34250 0.34250 0.34250 0.34250 Eigenvalues --- 0.34832 0.34832 0.35101 0.35101 0.58881 RFO step: Lambda= 0.00000000D+00 EMin= 7.63251828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 0.00001 0.00000 0.00003 0.00003 2.83500 R2 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R3 2.05948 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R4 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R5 2.51837 -0.00000 0.00000 -0.00000 -0.00000 2.51836 R6 2.05512 -0.00000 0.00000 -0.00000 -0.00000 2.05512 R7 2.83497 0.00001 0.00000 0.00003 0.00003 2.83500 R8 2.05512 -0.00000 0.00000 -0.00000 -0.00000 2.05512 R9 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R10 2.05948 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R11 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A1 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A2 1.97210 0.00000 0.00000 -0.00002 -0.00002 1.97209 A3 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A4 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 A5 1.85916 0.00001 0.00000 0.00009 0.00009 1.85925 A6 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 A7 2.23242 -0.00000 0.00000 -0.00001 -0.00001 2.23241 A8 2.00619 0.00000 0.00000 0.00001 0.00001 2.00621 A9 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 A10 2.23242 -0.00000 0.00000 -0.00001 -0.00001 2.23241 A11 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 A12 2.00619 0.00000 0.00000 0.00001 0.00001 2.00621 A13 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A14 1.97210 0.00000 0.00000 -0.00002 -0.00002 1.97209 A15 1.93227 -0.00000 0.00000 0.00000 0.00000 1.93227 A16 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 A17 1.85916 0.00001 0.00000 0.00009 0.00009 1.85925 A18 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 D1 -2.11269 0.00000 0.00000 0.00006 0.00006 -2.11263 D2 1.02890 0.00000 0.00000 0.00006 0.00006 1.02896 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11269 -0.00000 0.00000 -0.00006 -0.00006 2.11263 D6 -1.02890 -0.00000 0.00000 -0.00006 -0.00006 -1.02896 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -2.11269 0.00000 0.00000 0.00006 0.00006 -2.11263 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 2.11269 -0.00000 0.00000 -0.00006 -0.00006 2.11263 D14 1.02890 0.00000 0.00000 0.00006 0.00006 1.02896 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -1.02890 -0.00000 0.00000 -0.00006 -0.00006 -1.02896 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.196328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3327 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5002 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.711 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.9933 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.711 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.8156 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.5218 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.8156 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9083 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.9463 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9083 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.1454 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.9463 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.711 -DE/DX = 0.0 ! ! A14 A(3,4,6) 112.9933 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.711 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8156 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.5218 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8156 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -121.0483 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 58.9517 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 121.0483 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -58.9517 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -121.0483 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 121.0483 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 58.9517 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -58.9517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.500204 3 6 0 1.051463 -0.000000 2.318991 4 6 0 2.505936 -0.000000 1.951403 5 1 0 3.010783 -0.877433 2.368642 6 1 0 2.672851 -0.000000 0.874432 7 1 0 3.010783 0.877433 2.368642 8 1 0 0.848373 0.000000 3.387382 9 1 0 -0.986060 0.000000 1.958886 10 1 0 -0.528221 0.877433 -0.387223 11 1 0 1.003243 -0.000000 -0.425712 12 1 0 -0.528221 -0.877433 -0.387223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500204 0.000000 3 C 2.546232 1.332662 0.000000 4 C 3.176112 2.546232 1.500204 0.000000 5 H 3.930034 3.254057 2.147390 1.094919 0.000000 6 H 2.812252 2.745127 2.171554 1.089829 1.765432 7 H 3.930034 3.254057 2.147390 1.094919 1.754865 8 H 3.492004 2.069101 1.087522 2.193068 2.546317 9 H 2.193068 1.087522 2.069101 3.492004 4.112486 10 H 1.094919 2.147390 3.254057 3.930034 4.816523 11 H 1.089829 2.171554 2.745127 2.812252 3.550848 12 H 1.094919 2.147390 3.254057 3.930034 4.485459 6 7 8 9 10 6 H 0.000000 7 H 1.765432 0.000000 8 H 3.105420 2.546317 0.000000 9 H 3.816237 4.112486 2.325026 0.000000 10 H 3.550848 4.485459 4.112486 2.546317 0.000000 11 H 2.116120 3.550848 3.816237 3.105420 1.765432 12 H 3.550848 4.816523 4.112486 2.546317 1.754865 11 12 11 H 0.000000 12 H 1.765432 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.588056 -0.521192 2 6 0 0.000000 0.666331 0.662461 3 6 0 -0.000000 -0.666331 0.662461 4 6 0 -0.000000 -1.588056 -0.521192 5 1 0 -0.877433 -2.242729 -0.502170 6 1 0 -0.000000 -1.058060 -1.473469 7 1 0 0.877433 -2.242729 -0.502170 8 1 0 -0.000000 -1.162513 1.630194 9 1 0 0.000000 1.162513 1.630194 10 1 0 0.877433 2.242729 -0.502170 11 1 0 0.000000 1.058060 -1.473469 12 1 0 -0.877433 2.242729 -0.502170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3794091 5.0769918 4.0693941 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50020379 B2=1.332662 B3=1.50020379 B4=1.09491884 B5=1.089829 B6=1.09491884 B7=1.08752183 B8=1.08752183 B9=1.09491884 B10=1.089829 B11=1.09491884 A1=127.9083262 A2=127.9083262 A3=110.71100545 A4=112.9932623 A5=110.71100545 A6=114.9462738 A7=114.9462738 A8=110.71100545 A9=112.9932623 A10=110.71100545 D1=0. D2=-121.04825555 D3=0. D4=121.04825555 D5=58.95174445 D6=180. D7=-121.04825555 D8=0. D9=121.04825555 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\17-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8 cis-2-butene C2v\\0,1\C,0. ,-0.0000000022,0.\C,0.,0.0000000043,1.500203786\C,1.0514633999,-0.0000 000043,2.3189911362\C,2.5059358812,-0.0000000227,1.9514027784\H,3.0107 826857,-0.8774327266,2.3686423121\H,2.6728506479,-0.0000000293,0.87443 16991\H,3.010782706,0.8774326732,2.3686423045\H,0.8483733992,0.0000000 027,3.3873816027\H,-0.9860600451,0.0000000177,1.9588859469\H,-0.528221 0444,0.8774327021,-0.3872230004\H,1.0032429507,-0.0000000157,-0.425712 1408\H,-0.5282210647,-0.8774326977,-0.3872229928\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-157.2765647\RMSD=1.871e-09\RMSF=5.053e-06\Dipole=0 .0596274,0.,-0.0765718\Quadrupole=0.7169741,-1.2333506,0.5163766,0.,0. 3968617,0.\PG=C02V [SGV(C4H4),X(H4)]\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 20:39:59 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/385913/Gau-1062952.chk" --------------------- C4H8 cis-2-butene C2v --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000022,0. C,0,0.,0.0000000043,1.500203786 C,0,1.0514633999,-0.0000000043,2.3189911362 C,0,2.5059358812,-0.0000000227,1.9514027784 H,0,3.0107826857,-0.8774327266,2.3686423121 H,0,2.6728506479,-0.0000000293,0.8744316991 H,0,3.010782706,0.8774326732,2.3686423045 H,0,0.8483733992,0.0000000027,3.3873816027 H,0,-0.9860600451,0.0000000177,1.9588859469 H,0,-0.5282210444,0.8774327021,-0.3872230004 H,0,1.0032429507,-0.0000000157,-0.4257121408 H,0,-0.5282210647,-0.8774326977,-0.3872229928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3327 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5002 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.711 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 112.9933 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.711 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.8156 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 106.5218 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.8156 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.9083 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 114.9463 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1454 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.9083 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.1454 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 114.9463 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.711 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 112.9933 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 110.711 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.8156 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 106.5218 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.8156 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -121.0483 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 58.9517 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 121.0483 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -58.9517 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -121.0483 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 121.0483 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 58.9517 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -58.9517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.500204 3 6 0 1.051463 -0.000000 2.318991 4 6 0 2.505936 -0.000000 1.951403 5 1 0 3.010783 -0.877433 2.368642 6 1 0 2.672851 -0.000000 0.874432 7 1 0 3.010783 0.877433 2.368642 8 1 0 0.848373 0.000000 3.387382 9 1 0 -0.986060 0.000000 1.958886 10 1 0 -0.528221 0.877433 -0.387223 11 1 0 1.003243 -0.000000 -0.425712 12 1 0 -0.528221 -0.877433 -0.387223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500204 0.000000 3 C 2.546232 1.332662 0.000000 4 C 3.176112 2.546232 1.500204 0.000000 5 H 3.930034 3.254057 2.147390 1.094919 0.000000 6 H 2.812252 2.745127 2.171554 1.089829 1.765432 7 H 3.930034 3.254057 2.147390 1.094919 1.754865 8 H 3.492004 2.069101 1.087522 2.193068 2.546317 9 H 2.193068 1.087522 2.069101 3.492004 4.112486 10 H 1.094919 2.147390 3.254057 3.930034 4.816523 11 H 1.089829 2.171554 2.745127 2.812252 3.550848 12 H 1.094919 2.147390 3.254057 3.930034 4.485459 6 7 8 9 10 6 H 0.000000 7 H 1.765432 0.000000 8 H 3.105420 2.546317 0.000000 9 H 3.816237 4.112486 2.325026 0.000000 10 H 3.550848 4.485459 4.112486 2.546317 0.000000 11 H 2.116120 3.550848 3.816237 3.105420 1.765432 12 H 3.550848 4.816523 4.112486 2.546317 1.754865 11 12 11 H 0.000000 12 H 1.765432 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.588056 -0.521192 2 6 0 0.000000 0.666331 0.662461 3 6 0 -0.000000 -0.666331 0.662461 4 6 0 -0.000000 -1.588056 -0.521192 5 1 0 -0.877433 -2.242729 -0.502170 6 1 0 -0.000000 -1.058060 -1.473469 7 1 0 0.877433 -2.242729 -0.502170 8 1 0 0.000000 -1.162513 1.630194 9 1 0 0.000000 1.162513 1.630194 10 1 0 0.877433 2.242729 -0.502170 11 1 0 0.000000 1.058060 -1.473469 12 1 0 -0.877433 2.242729 -0.502170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3794091 5.0769918 4.0693941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.5416691487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.09D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385913/Gau-1062952.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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. 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) = -157.276564739 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 156 NOA= 16 NOB= 16 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.58339656D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=94217654. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.24D-14 5.56D-09 XBig12= 6.13D+01 6.20D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-14 5.56D-09 XBig12= 1.54D+01 1.23D+00. 18 vectors produced by pass 2 Test12= 1.24D-14 5.56D-09 XBig12= 7.42D-01 1.42D-01. 18 vectors produced by pass 3 Test12= 1.24D-14 5.56D-09 XBig12= 6.09D-03 1.31D-02. 18 vectors produced by pass 4 Test12= 1.24D-14 5.56D-09 XBig12= 2.23D-05 5.89D-04. 18 vectors produced by pass 5 Test12= 1.24D-14 5.56D-09 XBig12= 5.05D-08 4.76D-05. 9 vectors produced by pass 6 Test12= 1.24D-14 5.56D-09 XBig12= 6.98D-11 1.34D-06. 3 vectors produced by pass 7 Test12= 1.24D-14 5.56D-09 XBig12= 1.02D-13 5.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 120 with 18 vectors. Isotropic polarizability for W= 0.000000 51.12 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16578 -10.16492 -10.16342 -10.16341 -0.79908 Alpha occ. eigenvalues -- -0.72530 -0.65828 -0.52738 -0.48123 -0.41974 Alpha occ. eigenvalues -- -0.41789 -0.40396 -0.38773 -0.36630 -0.33484 Alpha occ. eigenvalues -- -0.24649 Alpha virt. eigenvalues -- 0.00449 0.01707 0.02578 0.02826 0.05112 Alpha virt. eigenvalues -- 0.05166 0.06385 0.07309 0.08382 0.08769 Alpha virt. eigenvalues -- 0.10168 0.10460 0.12026 0.13813 0.14546 Alpha virt. eigenvalues -- 0.14911 0.15923 0.16800 0.19491 0.19911 Alpha virt. eigenvalues -- 0.22178 0.23053 0.23809 0.24097 0.24721 Alpha virt. eigenvalues -- 0.27334 0.33085 0.40394 0.40477 0.40595 Alpha virt. eigenvalues -- 0.43815 0.44228 0.47137 0.49740 0.50763 Alpha virt. eigenvalues -- 0.52934 0.53284 0.54226 0.56482 0.58987 Alpha virt. eigenvalues -- 0.59939 0.61662 0.61933 0.62978 0.64646 Alpha virt. eigenvalues -- 0.68754 0.69134 0.70834 0.72383 0.75033 Alpha virt. eigenvalues -- 0.75453 0.79052 0.82077 0.84316 0.84544 Alpha virt. eigenvalues -- 0.95032 0.97973 1.00672 1.05600 1.07796 Alpha virt. eigenvalues -- 1.10927 1.12634 1.18619 1.20671 1.24307 Alpha virt. eigenvalues -- 1.30097 1.31489 1.34918 1.41314 1.44722 Alpha virt. eigenvalues -- 1.45816 1.47438 1.48714 1.59093 1.65754 Alpha virt. eigenvalues -- 1.71381 1.79263 1.80118 1.81991 1.89399 Alpha virt. eigenvalues -- 1.95646 2.05700 2.09669 2.14122 2.16579 Alpha virt. eigenvalues -- 2.24784 2.25762 2.25808 2.26326 2.27241 Alpha virt. eigenvalues -- 2.32815 2.35614 2.42220 2.52515 2.53744 Alpha virt. eigenvalues -- 2.54496 2.60605 2.62990 2.66490 2.67827 Alpha virt. eigenvalues -- 2.78717 2.79435 2.80722 2.82939 2.90942 Alpha virt. eigenvalues -- 2.98383 3.08796 3.10985 3.16063 3.18380 Alpha virt. eigenvalues -- 3.18525 3.24385 3.28559 3.31110 3.33798 Alpha virt. eigenvalues -- 3.35076 3.36956 3.46072 3.47537 3.52307 Alpha virt. eigenvalues -- 3.55907 3.58536 3.60040 3.67347 3.69198 Alpha virt. eigenvalues -- 3.74353 3.77329 3.84965 3.93452 4.20334 Alpha virt. eigenvalues -- 4.22694 4.23486 4.32565 4.43854 4.46364 Alpha virt. eigenvalues -- 4.92001 23.71641 23.97546 24.03145 24.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085082 0.270649 -0.009969 -0.091821 0.002440 -0.007852 2 C 0.270649 4.835633 0.654338 -0.009969 -0.007030 0.014316 3 C -0.009969 0.654338 4.835633 0.270649 -0.042519 -0.068645 4 C -0.091821 -0.009969 0.270649 5.085082 0.412074 0.425725 5 H 0.002440 -0.007030 -0.042519 0.412074 0.586501 -0.029619 6 H -0.007852 0.014316 -0.068645 0.425725 -0.029619 0.580742 7 H 0.002440 -0.007030 -0.042519 0.412074 -0.039413 -0.029619 8 H 0.010392 -0.033599 0.394064 -0.050547 -0.002835 0.007150 9 H -0.050547 0.394064 -0.033599 0.010392 -0.000246 -0.000164 10 H 0.412074 -0.042519 -0.007030 0.002440 -0.000181 -0.000092 11 H 0.425725 -0.068645 0.014316 -0.007852 -0.000092 0.006032 12 H 0.412074 -0.042519 -0.007030 0.002440 0.000313 -0.000092 7 8 9 10 11 12 1 C 0.002440 0.010392 -0.050547 0.412074 0.425725 0.412074 2 C -0.007030 -0.033599 0.394064 -0.042519 -0.068645 -0.042519 3 C -0.042519 0.394064 -0.033599 -0.007030 0.014316 -0.007030 4 C 0.412074 -0.050547 0.010392 0.002440 -0.007852 0.002440 5 H -0.039413 -0.002835 -0.000246 -0.000181 -0.000092 0.000313 6 H -0.029619 0.007150 -0.000164 -0.000092 0.006032 -0.000092 7 H 0.586501 -0.002835 -0.000246 0.000313 -0.000092 -0.000181 8 H -0.002835 0.618407 -0.014582 -0.000246 -0.000164 -0.000246 9 H -0.000246 -0.014582 0.618407 -0.002835 0.007150 -0.002835 10 H 0.000313 -0.000246 -0.002835 0.586501 -0.029619 -0.039413 11 H -0.000092 -0.000164 0.007150 -0.029619 0.580742 -0.029619 12 H -0.000181 -0.000246 -0.002835 -0.039413 -0.029619 0.586501 Mulliken charges: 1 1 C -0.460685 2 C 0.042312 3 C 0.042312 4 C -0.460685 5 H 0.120606 6 H 0.102118 7 H 0.120606 8 H 0.075042 9 H 0.075042 10 H 0.120606 11 H 0.102118 12 H 0.120606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117354 2 C 0.117354 3 C 0.117354 4 C -0.117354 APT charges: 1 1 C 0.044726 2 C 0.004783 3 C 0.004783 4 C 0.044726 5 H -0.016013 6 H -0.009641 7 H -0.016013 8 H -0.007841 9 H -0.007841 10 H -0.016013 11 H -0.009641 12 H -0.016013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003058 2 C -0.003058 3 C -0.003058 4 C 0.003058 Electronic spatial extent (au): = 355.8314 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2467 Tot= 0.2467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4275 YY= -25.3886 ZZ= -26.4898 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6589 YY= 1.3800 ZZ= 0.2789 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.9275 XYY= 0.0000 XXY= -0.0000 XXZ= -1.5923 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.4086 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5860 YYYY= -332.2044 ZZZZ= -120.5463 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -58.6354 XXZZ= -31.4900 YYZZ= -77.4872 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.175416691487D+02 E-N=-5.988874338680D+02 KE= 1.564876123505D+02 Symmetry A1 KE= 7.644683674505D+01 Symmetry A2 KE= 1.959686261640D+00 Symmetry B1 KE= 4.122696158861D+00 Symmetry B2 KE= 7.395839318493D+01 Exact polarizability: 39.843 -0.000 66.896 -0.000 0.000 46.609 Approx polarizability: 57.016 0.000 92.352 0.000 0.000 61.986 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 --- -13.8753 -7.4120 -7.2527 -0.0009 -0.0009 -0.0005 Low frequencies --- 126.7539 141.2571 288.1640 Diagonal vibrational polarizability: 4.3683544 1.3820171 0.4431612 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 B1 A2 A1 Frequencies -- 126.7521 141.2567 288.1640 Red. masses -- 1.0583 1.0355 2.6050 Frc consts -- 0.0100 0.0122 0.1274 IR Inten -- 0.9915 0.0000 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.03 0.00 0.00 0.00 0.24 0.07 2 6 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.10 3 6 0.04 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.10 4 6 -0.03 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.24 0.07 5 1 -0.26 0.30 -0.18 -0.16 0.26 -0.24 0.00 -0.23 0.23 6 1 0.34 -0.00 -0.00 0.45 -0.00 -0.00 -0.00 -0.44 -0.05 7 1 -0.26 -0.30 0.18 -0.16 -0.26 0.24 -0.00 -0.23 0.23 8 1 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 -0.05 9 1 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 -0.05 10 1 -0.26 0.30 0.18 0.16 -0.26 -0.24 -0.00 0.23 0.23 11 1 0.34 -0.00 0.00 -0.45 0.00 -0.00 0.00 0.44 -0.05 12 1 -0.26 -0.30 -0.18 0.16 0.26 0.24 0.00 0.23 0.23 4 5 6 A2 B2 B1 Frequencies -- 398.6185 573.7462 695.3294 Red. masses -- 2.2906 2.2149 1.1018 Frc consts -- 0.2144 0.4296 0.3138 IR Inten -- 0.0000 5.8463 41.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.00 -0.08 0.07 -0.01 -0.00 0.00 2 6 0.24 -0.00 0.00 -0.00 0.13 0.16 -0.06 0.00 -0.00 3 6 -0.24 0.00 0.00 -0.00 0.13 -0.16 -0.06 0.00 0.00 4 6 0.05 0.00 -0.00 0.00 -0.08 -0.07 -0.01 -0.00 -0.00 5 1 0.20 -0.21 -0.20 0.01 -0.09 0.20 0.08 -0.12 -0.17 6 1 0.17 0.00 0.00 -0.00 -0.46 -0.28 0.12 -0.00 -0.00 7 1 0.20 0.21 0.20 -0.01 -0.09 0.20 0.08 0.12 0.17 8 1 -0.40 0.00 0.00 0.00 -0.01 -0.23 0.62 0.00 0.00 9 1 0.40 -0.00 0.00 0.00 -0.01 0.23 0.62 0.00 -0.00 10 1 -0.20 0.21 -0.20 0.01 -0.09 -0.20 0.08 -0.12 0.17 11 1 -0.17 -0.00 0.00 -0.00 -0.46 0.28 0.12 -0.00 0.00 12 1 -0.20 -0.21 0.20 -0.01 -0.09 -0.20 0.08 0.12 -0.17 7 8 9 A1 B2 A2 Frequencies -- 866.3181 976.2658 1003.8100 Red. masses -- 2.5779 1.9750 1.1124 Frc consts -- 1.1399 1.1091 0.6604 IR Inten -- 0.4471 17.0547 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 -0.11 0.00 0.14 -0.09 0.04 -0.00 -0.00 2 6 0.00 0.07 0.16 -0.00 -0.11 0.07 0.06 -0.00 0.00 3 6 -0.00 -0.07 0.16 -0.00 -0.11 -0.07 -0.06 0.00 0.00 4 6 0.00 -0.17 -0.11 0.00 0.14 0.09 -0.04 0.00 -0.00 5 1 -0.02 -0.15 -0.40 0.03 0.10 0.34 0.04 -0.11 -0.13 6 1 0.00 0.16 0.07 0.00 -0.10 -0.04 0.07 -0.00 -0.00 7 1 0.02 -0.15 -0.40 -0.03 0.10 0.34 0.04 0.11 0.13 8 1 0.00 -0.07 0.16 0.00 -0.39 -0.21 0.65 -0.00 -0.00 9 1 -0.00 0.07 0.16 0.00 -0.39 0.21 -0.65 0.00 -0.00 10 1 0.02 0.15 -0.40 0.03 0.10 -0.34 -0.04 0.11 -0.13 11 1 -0.00 -0.16 0.07 0.00 -0.10 0.04 -0.07 0.00 -0.00 12 1 -0.02 0.15 -0.40 -0.03 0.10 -0.34 -0.04 -0.11 0.13 10 11 12 A1 A2 B1 Frequencies -- 1025.9732 1064.1887 1065.8838 Red. masses -- 1.4355 1.6234 1.4333 Frc consts -- 0.8902 1.0832 0.9594 IR Inten -- 0.7804 0.0000 4.3302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.10 -0.11 -0.00 0.00 0.11 -0.00 -0.00 2 6 0.00 -0.00 -0.09 0.13 -0.00 -0.00 -0.09 0.00 0.00 3 6 -0.00 0.00 -0.09 -0.13 0.00 -0.00 -0.09 0.00 -0.00 4 6 -0.00 -0.03 0.10 0.11 0.00 0.00 0.11 -0.00 0.00 5 1 -0.05 0.03 -0.23 -0.13 0.31 0.28 -0.12 0.30 0.28 6 1 0.00 0.39 0.33 -0.23 0.00 0.00 -0.23 0.00 0.00 7 1 0.05 0.03 -0.23 -0.13 -0.31 -0.28 -0.12 -0.30 -0.28 8 1 0.00 0.32 0.06 0.22 -0.00 -0.00 0.26 -0.00 -0.00 9 1 -0.00 -0.32 0.06 -0.22 0.00 -0.00 0.26 -0.00 0.00 10 1 0.05 -0.03 -0.23 0.13 -0.31 0.28 -0.12 0.30 -0.28 11 1 -0.00 -0.39 0.33 0.23 -0.00 0.00 -0.23 0.00 -0.00 12 1 -0.05 -0.03 -0.23 0.13 0.31 -0.28 -0.12 -0.30 0.28 13 14 15 B2 A1 B2 Frequencies -- 1160.4589 1295.3154 1395.6985 Red. masses -- 2.0431 1.1339 1.2067 Frc consts -- 1.6211 1.1209 1.3850 IR Inten -- 0.3375 0.0397 1.3971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.12 -0.00 -0.02 -0.05 0.00 -0.04 0.08 2 6 0.00 0.03 0.17 0.00 -0.04 0.03 0.00 -0.03 0.03 3 6 0.00 0.03 -0.17 -0.00 0.04 0.03 0.00 -0.03 -0.03 4 6 -0.00 -0.06 0.12 0.00 0.02 -0.05 0.00 -0.04 -0.08 5 1 -0.07 0.03 -0.20 0.03 -0.02 0.04 -0.11 0.14 0.34 6 1 0.00 0.42 0.38 0.00 -0.13 -0.13 -0.00 0.31 0.13 7 1 0.07 0.03 -0.20 -0.03 -0.02 0.04 0.11 0.14 0.34 8 1 0.00 -0.05 -0.20 -0.00 0.60 0.31 -0.00 0.27 0.13 9 1 0.00 -0.05 0.20 0.00 -0.60 0.31 -0.00 0.27 -0.13 10 1 -0.07 0.03 0.20 -0.03 0.02 0.04 -0.11 0.14 -0.34 11 1 0.00 0.42 -0.38 -0.00 0.13 -0.13 -0.00 0.31 -0.13 12 1 0.07 0.03 0.20 0.03 0.02 0.04 0.11 0.14 -0.34 16 17 18 A1 B2 A2 Frequencies -- 1419.3763 1441.7946 1482.3238 Red. masses -- 1.2180 1.4094 1.0434 Frc consts -- 1.4457 1.7262 1.3508 IR Inten -- 4.4956 11.1857 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.07 0.00 0.07 -0.03 0.04 0.00 -0.00 2 6 -0.00 -0.01 0.01 0.00 -0.07 0.09 0.01 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.07 -0.09 -0.01 -0.00 0.00 4 6 0.00 -0.07 -0.07 0.00 0.07 0.03 -0.04 -0.00 -0.00 5 1 -0.21 0.25 0.29 0.18 -0.18 -0.06 0.04 -0.07 0.34 6 1 -0.00 0.30 0.14 -0.00 -0.10 -0.06 0.50 0.00 0.00 7 1 0.21 0.25 0.29 -0.18 -0.18 -0.06 0.04 0.07 -0.34 8 1 -0.00 0.02 0.02 0.00 0.53 0.22 0.02 -0.00 -0.00 9 1 0.00 -0.02 0.02 0.00 0.53 -0.22 -0.02 0.00 -0.00 10 1 0.21 -0.25 0.29 0.18 -0.18 0.06 -0.04 0.07 0.34 11 1 0.00 -0.30 0.14 -0.00 -0.10 0.06 -0.50 -0.00 0.00 12 1 -0.21 -0.25 0.29 -0.18 -0.18 0.06 -0.04 -0.07 -0.34 19 20 21 B1 B2 A1 Frequencies -- 1485.8328 1490.3831 1495.6128 Red. masses -- 1.0426 1.0691 1.0757 Frc consts -- 1.3561 1.3992 1.4177 IR Inten -- 13.4462 5.0761 5.9030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.02 -0.04 2 6 -0.01 0.00 -0.00 -0.00 -0.03 0.02 0.00 0.03 -0.01 3 6 -0.01 0.00 0.00 -0.00 -0.03 -0.02 -0.00 -0.03 -0.01 4 6 -0.04 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.02 -0.04 5 1 0.03 -0.06 0.34 -0.25 0.33 -0.13 0.24 -0.30 0.20 6 1 0.50 0.00 0.00 0.00 -0.28 -0.13 0.00 0.32 0.15 7 1 0.03 0.06 -0.34 0.25 0.33 -0.13 -0.24 -0.30 0.20 8 1 0.03 -0.00 -0.00 0.00 0.16 0.08 0.00 0.01 0.01 9 1 0.03 -0.00 0.00 0.00 0.16 -0.08 -0.00 -0.01 0.01 10 1 0.03 -0.06 -0.34 -0.25 0.33 0.13 -0.24 0.30 0.20 11 1 0.50 0.00 -0.00 0.00 -0.28 0.13 -0.00 -0.32 0.15 12 1 0.03 0.06 0.34 0.25 0.33 0.13 0.24 0.30 0.20 22 23 24 A1 B2 A1 Frequencies -- 1722.0640 3013.0460 3015.0983 Red. masses -- 5.7321 1.0392 1.0407 Frc consts -- 10.0153 5.5583 5.5742 IR Inten -- 6.4063 46.0078 12.8644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.02 0.00 -0.03 0.02 0.00 0.04 -0.01 2 6 0.00 0.46 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.46 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.06 0.02 0.00 -0.03 -0.02 -0.00 -0.04 -0.01 5 1 -0.09 0.17 0.08 0.38 0.27 -0.01 0.39 0.27 -0.01 6 1 -0.00 -0.19 -0.12 0.00 -0.13 0.22 -0.00 -0.12 0.19 7 1 0.09 0.17 0.08 -0.38 0.27 -0.01 -0.39 0.27 -0.01 8 1 0.00 0.20 0.33 0.00 -0.01 0.01 0.00 -0.01 0.02 9 1 -0.00 -0.20 0.33 0.00 -0.01 -0.01 -0.00 0.01 0.02 10 1 0.09 -0.17 0.08 0.38 0.27 0.01 -0.39 -0.27 -0.01 11 1 0.00 0.19 -0.12 0.00 -0.13 -0.22 0.00 0.12 0.19 12 1 -0.09 -0.17 0.08 -0.38 0.27 0.01 0.39 -0.27 -0.01 25 26 27 A2 B1 B2 Frequencies -- 3049.4463 3049.7601 3094.8662 Red. masses -- 1.0990 1.0993 1.0937 Frc consts -- 6.0213 6.0240 6.1721 IR Inten -- 0.0000 39.3846 3.8953 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.04 0.04 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 4 6 -0.06 0.00 -0.00 -0.06 -0.00 0.00 -0.00 0.04 -0.04 5 1 0.39 0.30 -0.01 0.39 0.30 -0.01 -0.12 -0.08 -0.00 6 1 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.29 0.50 7 1 0.39 -0.30 0.01 0.39 -0.30 0.01 0.12 -0.08 -0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.16 -0.31 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.16 0.31 10 1 -0.39 -0.30 -0.01 0.39 0.30 0.01 -0.12 -0.08 0.00 11 1 0.02 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.29 -0.50 12 1 -0.39 0.30 0.01 0.39 -0.30 -0.01 0.12 -0.08 0.00 28 29 30 A1 B2 A1 Frequencies -- 3109.0566 3115.3709 3136.4196 Red. masses -- 1.0935 1.0872 1.0940 Frc consts -- 6.2275 6.2170 6.3409 IR Inten -- 11.7204 15.4527 52.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 0.02 0.02 -0.00 -0.01 -0.01 2 6 -0.00 0.01 0.02 0.00 0.02 0.05 -0.00 -0.03 -0.05 3 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.03 -0.05 4 6 -0.00 0.04 -0.05 0.00 0.02 -0.02 0.00 0.01 -0.01 5 1 -0.11 -0.07 -0.00 -0.08 -0.05 -0.00 -0.05 -0.04 -0.00 6 1 -0.00 -0.32 0.56 0.00 -0.16 0.28 -0.00 -0.10 0.17 7 1 0.11 -0.07 -0.00 0.08 -0.05 -0.00 0.05 -0.04 -0.00 8 1 0.00 0.10 -0.19 0.00 -0.28 0.55 -0.00 -0.31 0.60 9 1 -0.00 -0.10 -0.19 0.00 -0.28 -0.55 0.00 0.31 0.60 10 1 0.11 0.07 -0.00 -0.08 -0.05 0.00 0.05 0.04 -0.00 11 1 0.00 0.32 0.56 0.00 -0.16 -0.28 0.00 0.10 0.17 12 1 -0.11 0.07 -0.00 0.08 -0.05 0.00 -0.05 0.04 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.183535 355.474519 443.491382 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.78609 0.24366 0.19530 Rotational constants (GHZ): 16.37941 5.07699 4.06939 Zero-point vibrational energy 282308.1 (Joules/Mol) 67.47326 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 182.37 203.24 414.60 573.52 825.49 (Kelvin) 1000.42 1246.44 1404.63 1444.26 1476.15 1531.13 1533.57 1669.64 1863.67 2008.10 2042.17 2074.42 2132.73 2137.78 2144.33 2151.85 2477.67 4335.10 4338.05 4387.47 4387.92 4452.82 4473.24 4482.32 4512.61 Zero-point correction= 0.107525 (Hartree/Particle) Thermal correction to Energy= 0.113040 Thermal correction to Enthalpy= 0.113984 Thermal correction to Gibbs Free Energy= 0.080350 Sum of electronic and zero-point Energies= -157.169039 Sum of electronic and thermal Energies= -157.163525 Sum of electronic and thermal Enthalpies= -157.162581 Sum of electronic and thermal Free Energies= -157.196215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.933 18.219 70.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.989 Vibrational 69.156 12.258 9.806 Vibration 1 0.611 1.926 2.995 Vibration 2 0.615 1.912 2.787 Vibration 3 0.685 1.696 1.485 Vibration 4 0.765 1.473 0.968 Vibration 5 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.110039D-36 -36.958453 -85.099982 Total V=0 0.316076D+13 12.499791 28.781833 Vib (Bot) 0.282724D-48 -48.548637 -111.787368 Vib (Bot) 1 0.160967D+01 0.206737 0.476029 Vib (Bot) 2 0.143899D+01 0.158056 0.363938 Vib (Bot) 3 0.664288D+00 -0.177643 -0.409039 Vib (Bot) 4 0.447586D+00 -0.349123 -0.803886 Vib (Bot) 5 0.267253D+00 -0.573078 -1.319561 Vib (V=0) 0.812095D+01 0.909607 2.094447 Vib (V=0) 1 0.218554D+01 0.339558 0.781862 Vib (V=0) 2 0.202338D+01 0.306077 0.704768 Vib (V=0) 3 0.133143D+01 0.124319 0.286255 Vib (V=0) 4 0.117107D+01 0.068582 0.157917 Vib (V=0) 5 0.106694D+01 0.028141 0.064797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.235896D+05 4.372721 10.068562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007784 0.000000000 -0.000012003 2 6 -0.000000507 0.000000000 0.000008050 3 6 -0.000007681 0.000000000 0.000002464 4 6 0.000013544 -0.000000000 0.000004606 5 1 -0.000003156 -0.000005347 -0.000006306 6 1 0.000000671 0.000000000 0.000005523 7 1 -0.000003156 0.000005347 -0.000006306 8 1 -0.000001272 0.000000000 -0.000000798 9 1 0.000001085 -0.000000000 0.000001037 10 1 0.000006887 0.000005347 0.000001515 11 1 -0.000005520 0.000000000 0.000000703 12 1 0.000006887 -0.000005347 0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013544 RMS 0.000005053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008271 RMS 0.000003408 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 --- 0.00112 0.00139 0.01560 0.02099 0.02844 Eigenvalues --- 0.05596 0.05600 0.05763 0.05881 0.11021 Eigenvalues --- 0.11614 0.11873 0.12263 0.14252 0.14257 Eigenvalues --- 0.14386 0.16125 0.17722 0.23014 0.30607 Eigenvalues --- 0.31010 0.32407 0.32426 0.33328 0.33629 Eigenvalues --- 0.34286 0.34517 0.34639 0.34973 0.61921 Angle between quadratic step and forces= 31.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 0.00001 0.00000 0.00003 0.00003 2.83501 R2 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06909 R3 2.05948 -0.00001 0.00000 -0.00001 -0.00001 2.05947 R4 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06909 R5 2.51837 -0.00000 0.00000 -0.00000 -0.00000 2.51836 R6 2.05512 -0.00000 0.00000 -0.00000 -0.00000 2.05512 R7 2.83497 0.00001 0.00000 0.00003 0.00003 2.83501 R8 2.05512 -0.00000 0.00000 -0.00000 -0.00000 2.05512 R9 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06909 R10 2.05948 -0.00001 0.00000 -0.00001 -0.00001 2.05947 R11 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06909 A1 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A2 1.97210 0.00000 0.00000 -0.00003 -0.00003 1.97208 A3 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A4 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 A5 1.85916 0.00001 0.00000 0.00011 0.00011 1.85927 A6 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 A7 2.23242 -0.00000 0.00000 -0.00001 -0.00001 2.23241 A8 2.00619 0.00000 0.00000 0.00001 0.00001 2.00620 A9 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 A10 2.23242 -0.00000 0.00000 -0.00001 -0.00001 2.23241 A11 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 A12 2.00619 0.00000 0.00000 0.00001 0.00001 2.00620 A13 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A14 1.97210 0.00000 0.00000 -0.00003 -0.00003 1.97208 A15 1.93227 -0.00000 0.00000 -0.00000 -0.00000 1.93227 A16 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 A17 1.85916 0.00001 0.00000 0.00011 0.00011 1.85927 A18 1.88174 -0.00000 0.00000 -0.00004 -0.00004 1.88170 D1 -2.11269 0.00000 0.00000 0.00007 0.00007 -2.11262 D2 1.02890 0.00000 0.00000 0.00007 0.00007 1.02897 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.11269 -0.00000 0.00000 -0.00007 -0.00007 2.11262 D6 -1.02890 -0.00000 0.00000 -0.00007 -0.00007 -1.02897 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -2.11269 0.00000 0.00000 0.00007 0.00007 -2.11262 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 2.11269 -0.00000 0.00000 -0.00007 -0.00007 2.11262 D14 1.02890 0.00000 0.00000 0.00007 0.00007 1.02897 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D16 -1.02890 -0.00000 0.00000 -0.00007 -0.00007 -1.02897 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.706879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3327 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5002 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.711 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.9933 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.711 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.8156 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.5218 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.8156 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9083 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.9463 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9083 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.1454 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.9463 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.711 -DE/DX = 0.0 ! ! A14 A(3,4,6) 112.9933 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.711 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.8156 -DE/DX = 0.0 ! ! A17 A(5,4,7) 106.5218 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.8156 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -121.0483 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 58.9517 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 121.0483 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -58.9517 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -121.0483 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 121.0483 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 58.9517 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -58.9517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.970499D-01 0.246676D+00 0.822824D+00 x 0.596275D-01 0.151558D+00 0.505543D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.765719D-01 -0.194626D+00 -0.649204D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511162D+02 0.757464D+01 0.842793D+01 aniso 0.243847D+02 0.361344D+01 0.402050D+01 xx 0.592382D+02 0.877819D+01 0.976706D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398432D+02 0.590416D+01 0.656926D+01 zx 0.983448D+01 0.145732D+01 0.162149D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.542672D+02 0.804158D+01 0.894746D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 1.74180781 0.00000002 -2.23678000 6 4.26017401 0.00000005 -2.23678000 6 6.00198182 0.00000006 0.00000000 1 7.23913528 1.65810757 -0.03594639 1 5.00043454 0.00000005 1.79954273 1 7.23913532 -1.65810742 -0.03594639 1 5.19782210 0.00000006 -4.06553033 1 0.80415973 0.00000001 -4.06553033 1 -1.23715346 -1.65810750 -0.03594639 1 1.00154729 0.00000001 1.79954273 1 -1.23715349 1.65810749 -0.03594639 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.970499D-01 0.246676D+00 0.822824D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.970499D-01 0.246676D+00 0.822824D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511162D+02 0.757464D+01 0.842793D+01 aniso 0.243847D+02 0.361344D+01 0.402050D+01 xx 0.668964D+02 0.991302D+01 0.110297D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.398432D+02 0.590416D+01 0.656926D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.466090D+02 0.690674D+01 0.768479D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\17-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 cis-2-butene C2v\\0,1\C,0.,-0.0000000022,0.\C,0.,0.000 0000043,1.500203786\C,1.0514633999,-0.0000000043,2.3189911362\C,2.5059 358812,-0.0000000227,1.9514027784\H,3.0107826857,-0.8774327266,2.36864 23121\H,2.6728506479,-0.0000000293,0.8744316991\H,3.010782706,0.877432 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CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 3 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 20:40:14 2026.