Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610392/Gau-1277.inp" -scrdir="/scratch/webmo-5066/610392/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1278. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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=1,6=6,7=1,11=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; ----- C6H10 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 3 A6 2 D5 0 H 8 B8 4 A7 3 D6 0 H 8 B9 4 A8 3 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53591 B2 1.53675 B3 1.5072 B4 1.53675 B5 1.11533 B6 1.11514 B7 1.339 B8 1.10118 B9 1.10118 B10 1.11533 B11 1.11514 B12 1.11602 B13 1.11676 B14 1.11602 B15 1.11676 A1 103.37701 A2 103.03077 A3 103.37701 A4 110.10875 A5 112.7478 A6 124.61195 A7 120.96601 A8 120.96601 A9 110.10875 A10 112.7478 A11 113.13419 A12 109.16065 A13 113.13419 A14 109.16065 D1 -32.70143 D2 41.18266 D3 82.77341 D4 -154.54248 D5 -167.44203 D6 -0.00665 D7 179.99335 D8 82.77341 D9 -154.54248 D10 163.53891 D11 -75.71915 D12 163.53891 D13 -75.71915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 estimate D2E/DX2 ! ! R2 R(1,5) 1.5367 estimate D2E/DX2 ! ! R3 R(1,15) 1.116 estimate D2E/DX2 ! ! R4 R(1,16) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.5367 estimate D2E/DX2 ! ! R6 R(2,13) 1.116 estimate D2E/DX2 ! ! R7 R(2,14) 1.1168 estimate D2E/DX2 ! ! R8 R(3,4) 1.5072 estimate D2E/DX2 ! ! R9 R(3,11) 1.1153 estimate D2E/DX2 ! ! R10 R(3,12) 1.1151 estimate D2E/DX2 ! ! R11 R(4,5) 1.5072 estimate D2E/DX2 ! ! R12 R(4,8) 1.339 estimate D2E/DX2 ! ! R13 R(5,6) 1.1153 estimate D2E/DX2 ! ! R14 R(5,7) 1.1151 estimate D2E/DX2 ! ! R15 R(8,9) 1.1012 estimate D2E/DX2 ! ! R16 R(8,10) 1.1012 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.377 estimate D2E/DX2 ! ! A2 A(2,1,15) 113.1342 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.1606 estimate D2E/DX2 ! ! A4 A(5,1,15) 112.8237 estimate D2E/DX2 ! ! A5 A(5,1,16) 109.8687 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.3653 estimate D2E/DX2 ! ! A7 A(1,2,3) 103.377 estimate D2E/DX2 ! ! A8 A(1,2,13) 113.1342 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.1606 estimate D2E/DX2 ! ! A10 A(3,2,13) 112.8237 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.8687 estimate D2E/DX2 ! ! A12 A(13,2,14) 108.3653 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.0308 estimate D2E/DX2 ! ! A14 A(2,3,11) 110.1088 estimate D2E/DX2 ! ! A15 A(2,3,12) 112.7478 estimate D2E/DX2 ! ! A16 A(4,3,11) 108.4198 estimate D2E/DX2 ! ! A17 A(4,3,12) 112.7564 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.5546 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.7761 estimate D2E/DX2 ! ! A20 A(3,4,8) 124.612 estimate D2E/DX2 ! ! A21 A(5,4,8) 124.612 estimate D2E/DX2 ! ! A22 A(1,5,4) 103.0308 estimate D2E/DX2 ! ! A23 A(1,5,6) 110.1088 estimate D2E/DX2 ! ! A24 A(1,5,7) 112.7478 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.4198 estimate D2E/DX2 ! ! A26 A(4,5,7) 112.7564 estimate D2E/DX2 ! ! A27 A(6,5,7) 109.5546 estimate D2E/DX2 ! ! A28 A(4,8,9) 120.966 estimate D2E/DX2 ! ! A29 A(4,8,10) 120.966 estimate D2E/DX2 ! ! A30 A(9,8,10) 118.068 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 41.1827 estimate D2E/DX2 ! ! D2 D(5,1,2,13) 163.5389 estimate D2E/DX2 ! ! D3 D(5,1,2,14) -75.7191 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 163.5389 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -74.1048 estimate D2E/DX2 ! ! D6 D(15,1,2,14) 46.6371 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -75.7191 estimate D2E/DX2 ! ! D8 D(16,1,2,13) 46.6371 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 167.379 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -32.7014 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 82.7734 estimate D2E/DX2 ! ! D12 D(2,1,5,7) -154.5425 estimate D2E/DX2 ! ! D13 D(15,1,5,4) -155.2647 estimate D2E/DX2 ! ! D14 D(15,1,5,6) -39.7898 estimate D2E/DX2 ! ! D15 D(15,1,5,7) 82.8943 estimate D2E/DX2 ! ! D16 D(16,1,5,4) 83.7004 estimate D2E/DX2 ! ! D17 D(16,1,5,6) -160.8248 estimate D2E/DX2 ! ! D18 D(16,1,5,7) -38.1407 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -32.7014 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 82.7734 estimate D2E/DX2 ! ! D21 D(1,2,3,12) -154.5425 estimate D2E/DX2 ! ! D22 D(13,2,3,4) -155.2647 estimate D2E/DX2 ! ! D23 D(13,2,3,11) -39.7898 estimate D2E/DX2 ! ! D24 D(13,2,3,12) 82.8943 estimate D2E/DX2 ! ! D25 D(14,2,3,4) 83.7004 estimate D2E/DX2 ! ! D26 D(14,2,3,11) -160.8248 estimate D2E/DX2 ! ! D27 D(14,2,3,12) -38.1407 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 12.558 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -167.442 estimate D2E/DX2 ! ! D30 D(11,3,4,5) -104.123 estimate D2E/DX2 ! ! D31 D(11,3,4,8) 75.877 estimate D2E/DX2 ! ! D32 D(12,3,4,5) 134.3932 estimate D2E/DX2 ! ! D33 D(12,3,4,8) -45.6068 estimate D2E/DX2 ! ! D34 D(3,4,5,1) 12.558 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -104.123 estimate D2E/DX2 ! ! D36 D(3,4,5,7) 134.3932 estimate D2E/DX2 ! ! D37 D(8,4,5,1) -167.442 estimate D2E/DX2 ! ! D38 D(8,4,5,6) 75.877 estimate D2E/DX2 ! ! D39 D(8,4,5,7) -45.6068 estimate D2E/DX2 ! ! D40 D(3,4,8,9) -0.0067 estimate D2E/DX2 ! ! D41 D(3,4,8,10) 179.9933 estimate D2E/DX2 ! ! D42 D(5,4,8,9) 179.9933 estimate D2E/DX2 ! ! D43 D(5,4,8,10) -0.0067 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= 99 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 1.535912 3 6 0 1.495052 0.000000 1.891450 4 6 0 2.111541 -0.793311 0.767956 5 6 0 1.125197 -0.984434 -0.355538 6 1 0 0.744743 -2.032131 -0.316078 7 1 0 1.570309 -0.786511 -1.358651 8 6 0 3.364992 -1.264236 0.767956 9 1 0 4.036186 -1.088736 1.623116 10 1 0 3.754582 -1.838276 -0.087203 11 1 0 1.898585 1.039026 1.851991 12 1 0 1.699724 -0.442049 2.894563 13 1 0 -0.549244 0.866933 1.974380 14 1 0 -0.477301 -0.940739 1.902454 15 1 0 -0.984211 -0.290810 -0.438468 16 1 0 0.260217 1.022298 -0.366542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535912 0.000000 3 C 2.410967 1.536746 0.000000 4 C 2.382793 2.382793 1.507196 0.000000 5 C 1.536746 2.410967 2.480899 1.507196 0.000000 6 H 2.187260 2.848521 3.092847 2.139612 1.115335 7 H 2.220451 3.385700 3.344760 2.194410 1.115139 8 C 3.675761 3.675761 2.521350 1.338996 2.521350 9 H 4.484490 4.181357 2.777537 2.126695 3.521335 10 H 4.181357 4.484490 3.521335 2.126695 2.777537 11 H 2.848521 2.187260 1.115335 2.139612 3.092847 12 H 3.385700 2.220451 1.115139 2.194410 3.344760 13 H 2.225179 1.116018 2.222071 3.360305 3.414650 14 H 2.175348 1.116763 2.185243 2.830357 2.769194 15 H 1.116018 2.225179 3.414650 3.360305 2.222071 16 H 1.116763 2.175348 2.769194 2.830357 2.185243 6 7 8 9 10 6 H 0.000000 7 H 1.822110 0.000000 8 C 2.937770 2.823396 0.000000 9 H 3.934979 3.881085 1.101181 0.000000 10 H 3.024747 2.737487 1.101181 1.888465 0.000000 11 H 3.932414 3.707907 2.937770 3.024747 3.934979 12 H 3.707907 4.269103 2.823396 2.737488 3.881085 13 H 3.914739 4.281995 4.617205 4.997419 5.485545 14 H 2.757973 3.853738 4.019322 4.524544 4.761633 15 H 2.456922 2.760078 4.617205 5.485545 4.997419 16 H 3.093033 2.443852 4.019322 4.761633 4.524544 11 12 13 14 15 11 H 0.000000 12 H 1.822110 0.000000 13 H 2.456922 2.760078 0.000000 14 H 3.093033 2.443852 1.810532 0.000000 15 H 3.914739 4.281995 2.711347 2.481790 0.000000 16 H 2.757973 3.853738 2.481790 3.089626 1.810532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.767956 -1.405774 2 6 0 0.000000 0.767956 -1.405774 3 6 0 0.525810 1.123494 -0.006236 4 6 0 -0.000000 0.000000 0.849874 5 6 0 -0.525810 -1.123494 -0.006236 6 1 0 -1.640378 -1.084034 0.006091 7 1 0 -0.183986 -2.126607 0.340828 8 6 0 -0.000000 0.000000 2.188870 9 1 0 0.400347 0.855160 2.755460 10 1 0 -0.400347 -0.855160 2.755460 11 1 0 1.640378 1.084034 0.006091 12 1 0 0.183986 2.126607 0.340828 13 1 0 0.618378 1.206424 -2.224828 14 1 0 -1.048505 1.134498 -1.521724 15 1 0 -0.618378 -1.206424 -2.224828 16 1 0 1.048505 -1.134498 -1.521724 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4485060 3.3046505 2.3732314 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 52 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7492331755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 110 RedAO= T EigKep= 3.20D-03 NBF= 58 52 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 58 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=27975177. 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) = -234.637550607 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18294 -10.18284 -10.18274 -10.18259 -10.18198 Alpha occ. eigenvalues -- -10.16406 -0.84017 -0.73586 -0.70834 -0.63077 Alpha occ. eigenvalues -- -0.56729 -0.51366 -0.47433 -0.46045 -0.41573 Alpha occ. eigenvalues -- -0.41374 -0.38188 -0.34996 -0.34177 -0.33227 Alpha occ. eigenvalues -- -0.32325 -0.31377 -0.23093 Alpha virt. eigenvalues -- 0.01954 0.08744 0.12761 0.12849 0.14044 Alpha virt. eigenvalues -- 0.15926 0.16690 0.17064 0.17109 0.19550 Alpha virt. eigenvalues -- 0.21554 0.21957 0.23879 0.26115 0.28237 Alpha virt. eigenvalues -- 0.34834 0.34891 0.52804 0.53553 0.53999 Alpha virt. eigenvalues -- 0.54968 0.57343 0.58319 0.62107 0.65369 Alpha virt. eigenvalues -- 0.66096 0.66355 0.69007 0.70398 0.74422 Alpha virt. eigenvalues -- 0.77253 0.81843 0.82734 0.83822 0.84706 Alpha virt. eigenvalues -- 0.85416 0.87086 0.88209 0.89680 0.92542 Alpha virt. eigenvalues -- 0.93274 0.93466 0.94994 1.06797 1.09112 Alpha virt. eigenvalues -- 1.19205 1.22645 1.24372 1.41245 1.42861 Alpha virt. eigenvalues -- 1.49425 1.59504 1.67666 1.70003 1.72509 Alpha virt. eigenvalues -- 1.78963 1.79862 1.81935 1.86944 1.91256 Alpha virt. eigenvalues -- 1.98468 1.99133 2.02030 2.02226 2.06520 Alpha virt. eigenvalues -- 2.12377 2.14534 2.21621 2.27017 2.30752 Alpha virt. eigenvalues -- 2.31170 2.33315 2.41993 2.42645 2.54258 Alpha virt. eigenvalues -- 2.55270 2.59150 2.64754 2.72138 2.91623 Alpha virt. eigenvalues -- 3.00009 4.12921 4.16858 4.27413 4.27653 Alpha virt. eigenvalues -- 4.54824 4.60400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054671 0.378263 -0.071331 -0.053319 0.354288 -0.037679 2 C 0.378263 5.054671 0.354288 -0.053319 -0.071331 -0.000902 3 C -0.071331 0.354288 5.110822 0.403672 -0.097642 0.003001 4 C -0.053319 -0.053319 0.403672 4.602366 0.403672 -0.036635 5 C 0.354288 -0.071331 -0.097642 0.403672 5.110822 0.364288 6 H -0.037679 -0.000902 0.003001 -0.036635 0.364288 0.592265 7 H -0.029404 0.004743 0.005413 -0.029897 0.363764 -0.030152 8 C 0.006321 0.006321 -0.058612 0.659363 -0.058612 -0.005918 9 H -0.000230 0.000160 -0.010754 -0.022306 0.005978 -0.000169 10 H 0.000160 -0.000230 0.005978 -0.022306 -0.010754 0.001060 11 H -0.000902 -0.037679 0.364288 -0.036635 0.003001 -0.000062 12 H 0.004743 -0.029404 0.363764 -0.029897 0.005413 -0.000170 13 H -0.030233 0.364767 -0.028505 0.003955 0.005569 -0.000117 14 H -0.041651 0.374175 -0.035417 -0.003642 0.000318 0.002790 15 H 0.364767 -0.030233 0.005569 0.003955 -0.028505 -0.006261 16 H 0.374175 -0.041651 0.000318 -0.003642 -0.035417 0.005098 7 8 9 10 11 12 1 C -0.029404 0.006321 -0.000230 0.000160 -0.000902 0.004743 2 C 0.004743 0.006321 0.000160 -0.000230 -0.037679 -0.029404 3 C 0.005413 -0.058612 -0.010754 0.005978 0.364288 0.363764 4 C -0.029897 0.659363 -0.022306 -0.022306 -0.036635 -0.029897 5 C 0.363764 -0.058612 0.005978 -0.010754 0.003001 0.005413 6 H -0.030152 -0.005918 -0.000169 0.001060 -0.000062 -0.000170 7 H 0.577750 -0.005602 -0.000062 0.002707 -0.000170 -0.000101 8 C -0.005602 5.176153 0.353879 0.353879 -0.005918 -0.005602 9 H -0.000062 0.353879 0.586749 -0.042813 0.001060 0.002707 10 H 0.002707 0.353879 -0.042813 0.586749 -0.000169 -0.000062 11 H -0.000170 -0.005918 0.001060 -0.000169 0.592265 -0.030152 12 H -0.000101 -0.005602 0.002707 -0.000062 -0.030152 0.577750 13 H -0.000151 -0.000198 -0.000004 0.000004 -0.006261 0.001423 14 H -0.000050 -0.000144 -0.000003 -0.000003 0.005098 -0.006080 15 H 0.001423 -0.000198 0.000004 -0.000004 -0.000117 -0.000151 16 H -0.006080 -0.000144 -0.000003 -0.000003 0.002790 -0.000050 13 14 15 16 1 C -0.030233 -0.041651 0.364767 0.374175 2 C 0.364767 0.374175 -0.030233 -0.041651 3 C -0.028505 -0.035417 0.005569 0.000318 4 C 0.003955 -0.003642 0.003955 -0.003642 5 C 0.005569 0.000318 -0.028505 -0.035417 6 H -0.000117 0.002790 -0.006261 0.005098 7 H -0.000151 -0.000050 0.001423 -0.006080 8 C -0.000198 -0.000144 -0.000198 -0.000144 9 H -0.000004 -0.000003 0.000004 -0.000003 10 H 0.000004 -0.000003 -0.000004 -0.000003 11 H -0.006261 0.005098 -0.000117 0.002790 12 H 0.001423 -0.006080 -0.000151 -0.000050 13 H 0.596642 -0.033205 0.000937 -0.005518 14 H -0.033205 0.602390 -0.005518 0.005404 15 H 0.000937 -0.005518 0.596642 -0.033205 16 H -0.005518 0.005404 -0.033205 0.602390 Mulliken charges: 1 1 C -0.272641 2 C -0.272641 3 C -0.314854 4 C 0.214619 5 C -0.314854 6 H 0.149564 7 H 0.145869 8 C -0.414969 9 H 0.125805 10 H 0.125805 11 H 0.149564 12 H 0.145869 13 H 0.130894 14 H 0.135538 15 H 0.130894 16 H 0.135538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006209 2 C -0.006209 3 C -0.019421 4 C 0.214619 5 C -0.019421 8 C -0.163358 Electronic spatial extent (au): = 583.0523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.5755 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2312 YY= -37.4441 ZZ= -39.1659 XY= 0.6652 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0492 YY= 0.8363 ZZ= -0.8855 XY= 0.6652 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1903 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9641 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.7535 XYZ= 1.3206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7949 YYYY= -233.6109 ZZZZ= -470.0682 XXXY= -26.8477 XXXZ= 0.0000 YYYX= -29.5790 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -56.0656 XXZZ= -97.4288 YYZZ= -115.3393 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -3.6099 N-N= 2.347492331755D+02 E-N=-1.011603537669D+03 KE= 2.321465596744D+02 Symmetry A KE= 1.499755559515D+02 Symmetry B KE= 8.217100372293D+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 -0.013250337 0.005799054 -0.009107213 2 6 -0.013790847 0.004360389 0.009107213 3 6 -0.000950358 0.003847658 0.008276211 4 6 0.026030127 -0.009779586 -0.000000000 5 6 -0.003248789 -0.002270028 -0.008276211 6 1 0.002406408 0.009246727 -0.005020857 7 1 -0.005355888 -0.006235689 0.010517461 8 6 0.001497428 -0.000562588 -0.000000000 9 1 -0.003895655 -0.003453057 -0.007941158 10 1 -0.000658220 0.005163959 0.007941158 11 1 -0.004277519 -0.008543746 0.005020857 12 1 0.000075045 0.008219716 -0.010517461 13 1 0.004475137 -0.011279129 -0.004391115 14 1 0.003995699 0.010409683 -0.002206524 15 1 0.010794927 0.005542127 0.004391115 16 1 -0.003847158 -0.010465491 0.002206524 ------------------------------------------------------------------- Cartesian Forces: Max 0.026030127 RMS 0.007758870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012705350 RMS 0.004533527 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00491 0.00551 0.01148 0.02510 0.02896 Eigenvalues --- 0.02896 0.03003 0.04501 0.04879 0.05243 Eigenvalues --- 0.05659 0.05977 0.06025 0.06376 0.06786 Eigenvalues --- 0.06830 0.08127 0.08142 0.08914 0.09795 Eigenvalues --- 0.11241 0.16000 0.16000 0.20647 0.21473 Eigenvalues --- 0.25000 0.27215 0.27523 0.28096 0.30672 Eigenvalues --- 0.31192 0.31894 0.31894 0.31971 0.31971 Eigenvalues --- 0.32042 0.32042 0.32062 0.32062 0.33552 Eigenvalues --- 0.33552 0.57431 RFO step: Lambda=-6.98467344D-03 EMin= 4.91422108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02328398 RMS(Int)= 0.00032472 Iteration 2 RMS(Cart)= 0.00035539 RMS(Int)= 0.00014026 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014026 ClnCor: largest displacement from symmetrization is 8.17D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90245 0.00151 0.00000 0.00606 0.00596 2.90841 R2 2.90403 0.00503 0.00000 0.01703 0.01698 2.92100 R3 2.10897 -0.01269 0.00000 -0.03884 -0.03884 2.07013 R4 2.11038 -0.01120 0.00000 -0.03437 -0.03437 2.07601 R5 2.90403 0.00503 0.00000 0.01703 0.01698 2.92100 R6 2.10897 -0.01269 0.00000 -0.03884 -0.03884 2.07013 R7 2.11038 -0.01120 0.00000 -0.03437 -0.03437 2.07601 R8 2.84819 0.01070 0.00000 0.03268 0.03279 2.88098 R9 2.10768 -0.00968 0.00000 -0.02958 -0.02958 2.07810 R10 2.10731 -0.01271 0.00000 -0.03878 -0.03878 2.06852 R11 2.84819 0.01070 0.00000 0.03268 0.03279 2.88098 R12 2.53034 -0.00327 0.00000 -0.00562 -0.00562 2.52472 R13 2.10768 -0.00968 0.00000 -0.02958 -0.02958 2.07810 R14 2.10731 -0.01271 0.00000 -0.03878 -0.03878 2.06852 R15 2.08093 -0.00909 0.00000 -0.02655 -0.02655 2.05439 R16 2.08093 -0.00909 0.00000 -0.02655 -0.02655 2.05439 A1 1.80427 -0.00011 0.00000 -0.00048 -0.00064 1.80362 A2 1.97456 -0.00004 0.00000 0.00489 0.00486 1.97942 A3 1.90521 0.00071 0.00000 0.00516 0.00521 1.91042 A4 1.96914 0.00112 0.00000 0.01374 0.01374 1.98288 A5 1.91757 -0.00046 0.00000 -0.00441 -0.00434 1.91323 A6 1.89133 -0.00116 0.00000 -0.01808 -0.01806 1.87327 A7 1.80427 -0.00011 0.00000 -0.00048 -0.00064 1.80362 A8 1.97456 -0.00004 0.00000 0.00489 0.00486 1.97942 A9 1.90521 0.00071 0.00000 0.00516 0.00521 1.91042 A10 1.96914 0.00112 0.00000 0.01374 0.01374 1.98288 A11 1.91757 -0.00046 0.00000 -0.00441 -0.00434 1.91323 A12 1.89133 -0.00116 0.00000 -0.01808 -0.01806 1.87327 A13 1.79823 0.00481 0.00000 0.02762 0.02752 1.82575 A14 1.92176 -0.00172 0.00000 -0.01250 -0.01301 1.90875 A15 1.96782 0.00006 0.00000 0.00912 0.00885 1.97667 A16 1.89228 0.00090 0.00000 0.02060 0.02062 1.91291 A17 1.96797 -0.00189 0.00000 -0.00048 -0.00084 1.96713 A18 1.91209 -0.00184 0.00000 -0.03997 -0.03996 1.87213 A19 1.93341 -0.00897 0.00000 -0.03966 -0.03932 1.89409 A20 2.17489 0.00449 0.00000 0.01983 0.01966 2.19455 A21 2.17489 0.00449 0.00000 0.01983 0.01966 2.19455 A22 1.79823 0.00481 0.00000 0.02762 0.02752 1.82575 A23 1.92176 -0.00172 0.00000 -0.01250 -0.01301 1.90875 A24 1.96782 0.00006 0.00000 0.00912 0.00885 1.97667 A25 1.89228 0.00090 0.00000 0.02060 0.02062 1.91291 A26 1.96797 -0.00189 0.00000 -0.00048 -0.00084 1.96713 A27 1.91209 -0.00184 0.00000 -0.03997 -0.03996 1.87213 A28 2.11126 0.00182 0.00000 0.01088 0.01088 2.12213 A29 2.11126 0.00182 0.00000 0.01088 0.01088 2.12213 A30 2.06068 -0.00363 0.00000 -0.02176 -0.02176 2.03892 D1 0.71877 -0.00114 0.00000 -0.02284 -0.02280 0.69597 D2 2.85429 0.00013 0.00000 -0.00370 -0.00368 2.85061 D3 -1.32155 -0.00087 0.00000 -0.01982 -0.01980 -1.34134 D4 2.85429 0.00013 0.00000 -0.00370 -0.00368 2.85061 D5 -1.29337 0.00140 0.00000 0.01545 0.01543 -1.27794 D6 0.81397 0.00040 0.00000 -0.00068 -0.00068 0.81329 D7 -1.32155 -0.00087 0.00000 -0.01982 -0.01980 -1.34134 D8 0.81397 0.00040 0.00000 -0.00068 -0.00068 0.81329 D9 2.92132 -0.00060 0.00000 -0.01680 -0.01679 2.90453 D10 -0.57075 -0.00061 0.00000 0.00889 0.00903 -0.56172 D11 1.44467 0.00216 0.00000 0.04142 0.04135 1.48602 D12 -2.69728 -0.00143 0.00000 -0.01300 -0.01307 -2.71035 D13 -2.70988 -0.00110 0.00000 -0.00432 -0.00419 -2.71407 D14 -0.69446 0.00167 0.00000 0.02821 0.02813 -0.66634 D15 1.44678 -0.00192 0.00000 -0.02621 -0.02630 1.42048 D16 1.46085 -0.00006 0.00000 0.01263 0.01277 1.47362 D17 -2.80692 0.00272 0.00000 0.04516 0.04509 -2.76184 D18 -0.66568 -0.00087 0.00000 -0.00926 -0.00934 -0.67502 D19 -0.57075 -0.00061 0.00000 0.00889 0.00903 -0.56172 D20 1.44467 0.00216 0.00000 0.04142 0.04135 1.48602 D21 -2.69728 -0.00143 0.00000 -0.01300 -0.01307 -2.71035 D22 -2.70988 -0.00110 0.00000 -0.00432 -0.00419 -2.71407 D23 -0.69446 0.00167 0.00000 0.02821 0.02813 -0.66634 D24 1.44678 -0.00192 0.00000 -0.02621 -0.02630 1.42048 D25 1.46085 -0.00006 0.00000 0.01263 0.01277 1.47362 D26 -2.80692 0.00272 0.00000 0.04516 0.04509 -2.76184 D27 -0.66568 -0.00087 0.00000 -0.00926 -0.00934 -0.67502 D28 0.21918 -0.00012 0.00000 -0.00436 -0.00430 0.21488 D29 -2.92241 -0.00012 0.00000 -0.00436 -0.00430 -2.92672 D30 -1.81729 -0.00090 0.00000 -0.01244 -0.01271 -1.83000 D31 1.32430 -0.00090 0.00000 -0.01244 -0.01271 1.31159 D32 2.34560 0.00202 0.00000 0.02401 0.02406 2.36967 D33 -0.79599 0.00202 0.00000 0.02401 0.02406 -0.77193 D34 0.21918 -0.00012 0.00000 -0.00436 -0.00430 0.21488 D35 -1.81729 -0.00090 0.00000 -0.01244 -0.01271 -1.83000 D36 2.34560 0.00202 0.00000 0.02401 0.02406 2.36967 D37 -2.92241 -0.00012 0.00000 -0.00436 -0.00430 -2.92672 D38 1.32430 -0.00090 0.00000 -0.01244 -0.01271 1.31159 D39 -0.79599 0.00202 0.00000 0.02401 0.02406 -0.77193 D40 -0.00012 0.00072 0.00000 0.01990 0.01990 0.01978 D41 3.14148 0.00072 0.00000 0.01990 0.01990 -3.12181 D42 3.14148 0.00072 0.00000 0.01990 0.01990 -3.12181 D43 -0.00012 0.00072 0.00000 0.01990 0.01990 0.01978 Item Value Threshold Converged? Maximum Force 0.012705 0.000450 NO RMS Force 0.004534 0.000300 NO Maximum Displacement 0.075830 0.001800 NO RMS Displacement 0.023292 0.001200 NO Predicted change in Energy=-3.644137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016847 -0.000226 -0.001551 2 6 0 -0.012531 0.011263 1.537464 3 6 0 1.492387 -0.003239 1.890009 4 6 0 2.142429 -0.804916 0.767956 5 6 0 1.125324 -0.980243 -0.354097 6 1 0 0.738630 -2.009642 -0.343974 7 1 0 1.555126 -0.804395 -1.345324 8 6 0 3.393098 -1.274796 0.767956 9 1 0 4.057663 -1.125130 1.615195 10 1 0 3.794710 -1.825027 -0.079283 11 1 0 1.879176 1.026126 1.879886 12 1 0 1.700073 -0.418592 2.881237 13 1 0 -0.555858 0.859508 1.967949 14 1 0 -0.487902 -0.905739 1.911630 15 1 0 -0.984300 -0.280867 -0.432037 16 1 0 0.229192 1.002937 -0.375718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539064 0.000000 3 C 2.419876 1.545729 0.000000 4 C 2.429433 2.429433 1.524548 0.000000 5 C 1.545729 2.419876 2.474932 1.524548 0.000000 6 H 2.173880 2.861487 3.095882 2.158334 1.099681 7 H 2.218899 3.381318 3.333643 2.193372 1.094616 8 C 3.720806 3.720806 2.547265 1.336023 2.547265 9 H 4.525584 4.226572 2.813326 2.118601 3.535210 10 H 4.226572 4.525584 3.535210 2.118601 2.813326 11 H 2.861487 2.173880 1.099681 2.158334 3.095882 12 H 3.381318 2.218899 1.094616 2.193372 3.333643 13 H 2.215537 1.095464 2.223896 3.389844 3.406311 14 H 2.168435 1.098577 2.176355 2.869982 2.782368 15 H 1.095464 2.215537 3.406311 3.389844 2.223896 16 H 1.098577 2.168435 2.782368 2.869982 2.176355 6 7 8 9 10 6 H 0.000000 7 H 1.766915 0.000000 8 C 2.970284 2.839960 0.000000 9 H 3.954325 3.889761 1.087134 0.000000 10 H 3.073071 2.767722 1.087134 1.852095 0.000000 11 H 3.932212 3.722606 2.970284 3.073071 3.954325 12 H 3.722606 4.246607 2.839960 2.767722 3.889761 13 H 3.905472 4.266451 4.646449 5.034659 5.506843 14 H 2.794769 3.846035 4.062801 4.560501 4.811402 15 H 2.442316 2.748974 4.646449 5.506843 5.034659 16 H 3.055514 2.442270 4.062801 4.811402 4.560501 11 12 13 14 15 11 H 0.000000 12 H 1.766915 0.000000 13 H 2.442316 2.748974 0.000000 14 H 3.055514 2.442270 1.767452 0.000000 15 H 3.905472 4.266451 2.691459 2.475813 0.000000 16 H 2.794769 3.846035 2.475813 3.064185 1.767452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318938 -0.700327 -1.424609 2 6 0 -0.318938 0.700327 -1.424609 3 6 0 -0.000000 1.237466 -0.010736 4 6 0 -0.000000 0.000000 0.879727 5 6 0 0.000000 -1.237466 -0.010736 6 1 0 -1.001346 -1.692004 -0.010685 7 1 0 0.704326 -2.003084 0.329761 8 6 0 -0.000000 0.000000 2.215750 9 1 0 -0.018316 0.925866 2.785220 10 1 0 0.018316 -0.925866 2.785220 11 1 0 1.001346 1.692004 -0.010685 12 1 0 -0.704326 2.003084 0.329761 13 1 0 0.046255 1.344934 -2.231552 14 1 0 -1.406677 0.607098 -1.547101 15 1 0 -0.046255 -1.344934 -2.231552 16 1 0 1.406677 -0.607098 -1.547101 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4831022 3.2318508 2.3311262 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 52 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0433475580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 110 RedAO= T EigKep= 3.24D-03 NBF= 58 52 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 58 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610392/Gau-1278.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.976426 0.000000 0.000000 -0.215851 Ang= -24.93 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=27975177. 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) = -234.641069988 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0102 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 0.001603421 0.000727225 -0.000387430 2 6 0.000727908 -0.001603111 0.000387430 3 6 -0.002588056 0.000736663 -0.000787640 4 6 0.002850021 -0.001070760 -0.000000000 5 6 -0.002432872 0.001149713 0.000787640 6 1 0.000513137 -0.000223745 -0.000578070 7 1 0.000128559 -0.000618023 -0.000598931 8 6 -0.003856519 0.001448904 0.000000000 9 1 0.000554538 -0.000249450 -0.000009085 10 1 0.000581607 -0.000177403 0.000009085 11 1 0.000533522 -0.000169487 0.000578070 12 1 0.000503700 0.000380481 0.000598931 13 1 0.000852963 0.000107748 -0.000007195 14 1 -0.000223828 0.000228789 0.000105676 15 1 0.000571004 -0.000642737 0.000007195 16 1 -0.000319105 -0.000024808 -0.000105676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856519 RMS 0.001057887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906032 RMS 0.000471847 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-03 DEPred=-3.64D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1888D-01 Trust test= 9.66D-01 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00546 0.01166 0.02409 0.02896 Eigenvalues --- 0.02902 0.02994 0.04472 0.04661 0.05215 Eigenvalues --- 0.05644 0.05980 0.06122 0.06289 0.06814 Eigenvalues --- 0.06898 0.08271 0.08302 0.09044 0.10012 Eigenvalues --- 0.11369 0.15896 0.16000 0.20698 0.21861 Eigenvalues --- 0.25000 0.27183 0.27642 0.27927 0.30726 Eigenvalues --- 0.31169 0.31719 0.31894 0.31920 0.31971 Eigenvalues --- 0.32037 0.32042 0.32062 0.32588 0.33552 Eigenvalues --- 0.33845 0.57399 RFO step: Lambda=-1.08149740D-04 EMin= 4.83200002D-03 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00448237 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 ClnCor: largest displacement from symmetrization is 2.66D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90841 0.00044 0.00001 0.00189 0.00190 2.91031 R2 2.92100 -0.00150 0.00002 -0.00493 -0.00491 2.91609 R3 2.07013 -0.00034 -0.00004 -0.00154 -0.00157 2.06856 R4 2.07601 -0.00006 -0.00003 -0.00059 -0.00062 2.07539 R5 2.92100 -0.00150 0.00002 -0.00493 -0.00491 2.91609 R6 2.07013 -0.00034 -0.00004 -0.00154 -0.00157 2.06856 R7 2.07601 -0.00006 -0.00003 -0.00059 -0.00062 2.07539 R8 2.88098 0.00039 0.00003 0.00143 0.00146 2.88243 R9 2.07810 0.00002 -0.00003 -0.00028 -0.00031 2.07779 R10 2.06852 0.00049 -0.00004 0.00108 0.00105 2.06957 R11 2.88098 0.00039 0.00003 0.00143 0.00146 2.88243 R12 2.52472 -0.00291 -0.00001 -0.00513 -0.00514 2.51958 R13 2.07810 0.00002 -0.00003 -0.00028 -0.00031 2.07779 R14 2.06852 0.00049 -0.00004 0.00108 0.00105 2.06957 R15 2.05439 0.00030 -0.00002 0.00057 0.00055 2.05493 R16 2.05439 0.00030 -0.00002 0.00057 0.00055 2.05493 A1 1.80362 0.00021 -0.00000 0.00081 0.00081 1.80443 A2 1.97942 0.00008 0.00000 -0.00109 -0.00111 1.97831 A3 1.91042 0.00002 0.00000 0.00384 0.00383 1.91425 A4 1.98288 -0.00060 0.00001 -0.00852 -0.00852 1.97437 A5 1.91323 0.00022 -0.00000 0.00439 0.00438 1.91760 A6 1.87327 0.00009 -0.00002 0.00111 0.00110 1.87437 A7 1.80362 0.00021 -0.00000 0.00081 0.00081 1.80443 A8 1.97942 0.00008 0.00000 -0.00109 -0.00111 1.97831 A9 1.91042 0.00002 0.00000 0.00384 0.00383 1.91425 A10 1.98288 -0.00060 0.00001 -0.00852 -0.00852 1.97437 A11 1.91323 0.00022 -0.00000 0.00439 0.00438 1.91760 A12 1.87327 0.00009 -0.00002 0.00111 0.00110 1.87437 A13 1.82575 -0.00043 0.00002 -0.00044 -0.00042 1.82533 A14 1.90875 0.00056 -0.00001 0.00434 0.00433 1.91308 A15 1.97667 0.00027 0.00001 0.00295 0.00296 1.97963 A16 1.91291 -0.00001 0.00002 -0.00050 -0.00048 1.91243 A17 1.96713 0.00020 -0.00000 0.00128 0.00128 1.96841 A18 1.87213 -0.00054 -0.00004 -0.00727 -0.00731 1.86482 A19 1.89409 0.00023 -0.00004 -0.00005 -0.00009 1.89401 A20 2.19455 -0.00012 0.00002 0.00003 0.00004 2.19459 A21 2.19455 -0.00012 0.00002 0.00003 0.00004 2.19459 A22 1.82575 -0.00043 0.00002 -0.00044 -0.00042 1.82533 A23 1.90875 0.00056 -0.00001 0.00434 0.00433 1.91308 A24 1.97667 0.00027 0.00001 0.00295 0.00296 1.97963 A25 1.91291 -0.00001 0.00002 -0.00050 -0.00048 1.91243 A26 1.96713 0.00020 -0.00000 0.00128 0.00128 1.96841 A27 1.87213 -0.00054 -0.00004 -0.00727 -0.00731 1.86482 A28 2.12213 0.00036 0.00001 0.00240 0.00241 2.12454 A29 2.12213 0.00036 0.00001 0.00240 0.00241 2.12454 A30 2.03892 -0.00073 -0.00002 -0.00479 -0.00481 2.03411 D1 0.69597 0.00056 -0.00002 -0.00009 -0.00011 0.69586 D2 2.85061 0.00001 -0.00000 -0.01064 -0.01065 2.83996 D3 -1.34134 0.00020 -0.00002 -0.00726 -0.00728 -1.34862 D4 2.85061 0.00001 -0.00000 -0.01064 -0.01065 2.83996 D5 -1.27794 -0.00055 0.00001 -0.02120 -0.02119 -1.29912 D6 0.81329 -0.00036 -0.00000 -0.01782 -0.01782 0.79548 D7 -1.34134 0.00020 -0.00002 -0.00726 -0.00728 -1.34862 D8 0.81329 -0.00036 -0.00000 -0.01782 -0.01782 0.79548 D9 2.90453 -0.00017 -0.00002 -0.01443 -0.01445 2.89008 D10 -0.56172 -0.00007 0.00001 0.00105 0.00106 -0.56066 D11 1.48602 -0.00005 0.00004 0.00230 0.00234 1.48836 D12 -2.71035 -0.00017 -0.00001 -0.00198 -0.00200 -2.71234 D13 -2.71407 0.00003 -0.00000 0.00671 0.00670 -2.70738 D14 -0.66634 0.00005 0.00003 0.00796 0.00798 -0.65836 D15 1.42048 -0.00007 -0.00002 0.00368 0.00364 1.42413 D16 1.47362 0.00016 0.00001 0.00784 0.00785 1.48147 D17 -2.76184 0.00018 0.00004 0.00909 0.00914 -2.75270 D18 -0.67502 0.00006 -0.00001 0.00480 0.00480 -0.67021 D19 -0.56172 -0.00007 0.00001 0.00105 0.00106 -0.56066 D20 1.48602 -0.00005 0.00004 0.00230 0.00234 1.48836 D21 -2.71035 -0.00017 -0.00001 -0.00198 -0.00200 -2.71234 D22 -2.71407 0.00003 -0.00000 0.00671 0.00670 -2.70738 D23 -0.66634 0.00005 0.00003 0.00796 0.00798 -0.65836 D24 1.42048 -0.00007 -0.00002 0.00368 0.00364 1.42413 D25 1.47362 0.00016 0.00001 0.00784 0.00785 1.48147 D26 -2.76184 0.00018 0.00004 0.00909 0.00914 -2.75270 D27 -0.67502 0.00006 -0.00001 0.00480 0.00480 -0.67021 D28 0.21488 0.00012 -0.00000 -0.00006 -0.00006 0.21482 D29 -2.92672 0.00012 -0.00000 -0.00006 -0.00006 -2.92677 D30 -1.83000 -0.00029 -0.00001 -0.00463 -0.00464 -1.83465 D31 1.31159 -0.00029 -0.00001 -0.00463 -0.00464 1.30695 D32 2.36967 0.00027 0.00002 0.00404 0.00407 2.37373 D33 -0.77193 0.00027 0.00002 0.00404 0.00407 -0.76786 D34 0.21488 0.00012 -0.00000 -0.00006 -0.00006 0.21482 D35 -1.83000 -0.00029 -0.00001 -0.00463 -0.00464 -1.83465 D36 2.36967 0.00027 0.00002 0.00404 0.00407 2.37373 D37 -2.92672 0.00012 -0.00000 -0.00006 -0.00006 -2.92677 D38 1.31159 -0.00029 -0.00001 -0.00463 -0.00464 1.30695 D39 -0.77193 0.00027 0.00002 0.00404 0.00407 -0.76786 D40 0.01978 0.00003 0.00002 0.00122 0.00124 0.02102 D41 -3.12181 0.00003 0.00002 0.00122 0.00124 -3.12058 D42 -3.12181 0.00003 0.00002 0.00122 0.00124 -3.12058 D43 0.01978 0.00003 0.00002 0.00122 0.00124 0.02102 Item Value Threshold Converged? Maximum Force 0.002906 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.018801 0.001800 NO RMS Displacement 0.004483 0.001200 NO Predicted change in Energy=-5.425476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015660 -0.000239 -0.002056 2 6 0 -0.011629 0.010492 1.537969 3 6 0 1.490406 -0.004229 1.891409 4 6 0 2.141491 -0.804564 0.767956 5 6 0 1.124486 -0.978193 -0.355497 6 1 0 0.741657 -2.008896 -0.349781 7 1 0 1.554796 -0.804946 -1.347574 8 6 0 3.389615 -1.273487 0.767956 9 1 0 4.055383 -1.127383 1.615245 10 1 0 3.794477 -1.821829 -0.079333 11 1 0 1.880963 1.023571 1.885694 12 1 0 1.700188 -0.417959 2.883486 13 1 0 -0.545909 0.863995 1.967268 14 1 0 -0.492893 -0.901684 1.915425 15 1 0 -0.979766 -0.290795 -0.431355 16 1 0 0.222766 1.003171 -0.379512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540067 0.000000 3 C 2.419393 1.543129 0.000000 4 C 2.427583 2.427583 1.525318 0.000000 5 C 1.543129 2.419393 2.476104 1.525318 0.000000 6 H 2.174660 2.865129 3.098750 2.158538 1.099518 7 H 2.219077 3.383043 3.337110 2.195376 1.095170 8 C 3.716179 3.716179 2.545615 1.333306 2.545615 9 H 4.523219 4.223898 2.813689 2.117804 3.535002 10 H 4.223898 4.523219 3.535002 2.117804 2.813689 11 H 2.865129 2.174660 1.099518 2.158538 3.098750 12 H 3.383043 2.219077 1.095170 2.195376 3.337110 13 H 2.215017 1.094633 2.214982 3.382980 3.402809 14 H 2.171885 1.098250 2.177034 2.875081 2.789059 15 H 1.094633 2.215017 3.402809 3.382980 2.214982 16 H 1.098250 2.171885 2.789059 2.875081 2.177034 6 7 8 9 10 6 H 0.000000 7 H 1.762464 0.000000 8 C 2.966790 2.839289 0.000000 9 H 3.952109 3.890398 1.087424 0.000000 10 H 3.070480 2.767429 1.087424 1.849843 0.000000 11 H 3.935888 3.728790 2.966790 3.070480 3.952109 12 H 3.728790 4.251207 2.839289 2.767429 3.890398 13 H 3.908970 4.264563 4.636327 5.026071 5.499198 14 H 2.807346 3.853511 4.065561 4.563755 4.817392 15 H 2.433480 2.743686 4.636327 5.499198 5.026071 16 H 3.056580 2.445554 4.065561 4.817392 4.563755 11 12 13 14 15 11 H 0.000000 12 H 1.762464 0.000000 13 H 2.433480 2.743686 0.000000 14 H 3.056580 2.445554 1.767235 0.000000 15 H 3.908970 4.264563 2.697251 2.473380 0.000000 16 H 2.807346 3.853511 2.473380 3.067144 1.767235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318351 -0.701145 -1.422896 2 6 0 -0.318351 0.701145 -1.422896 3 6 0 0.000000 1.238052 -0.011644 4 6 0 -0.000000 0.000000 0.879322 5 6 0 -0.000000 -1.238052 -0.011644 6 1 0 -1.000123 -1.694862 -0.007516 7 1 0 0.701358 -2.006561 0.330244 8 6 0 -0.000000 0.000000 2.212628 9 1 0 -0.019436 0.924717 2.784477 10 1 0 0.019436 -0.924717 2.784477 11 1 0 1.000123 1.694862 -0.007516 12 1 0 -0.701358 2.006561 0.330244 13 1 0 0.055768 1.347472 -2.223219 14 1 0 -1.405406 0.613741 -1.552601 15 1 0 -0.055768 -1.347472 -2.223219 16 1 0 1.405406 -0.613741 -1.552601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4741062 3.2393204 2.3333764 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 52 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1292110136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 110 RedAO= T EigKep= 3.23D-03 NBF= 58 52 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 58 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610392/Gau-1278.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000559 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=27975177. 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) = -234.641129630 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0102 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 0.000421848 -0.000095312 -0.000119428 2 6 0.000380248 -0.000206037 0.000119428 3 6 -0.000837141 -0.000084890 -0.000553521 4 6 0.000404391 -0.000151931 -0.000000000 5 6 -0.000574147 0.000615115 0.000553521 6 1 0.000047846 -0.000199725 -0.000074240 7 1 0.000172279 -0.000075408 -0.000209217 8 6 -0.000403261 0.000151506 0.000000000 9 1 0.000291720 -0.000092414 0.000035420 10 1 0.000280404 -0.000122535 -0.000035420 11 1 0.000167521 0.000118811 0.000074240 12 1 0.000179313 -0.000056686 0.000209217 13 1 -0.000109402 0.000276605 0.000050024 14 1 -0.000077513 0.000032342 -0.000083993 15 1 -0.000264471 -0.000136140 -0.000050024 16 1 -0.000079633 0.000026698 0.000083993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837141 RMS 0.000268376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328054 RMS 0.000113143 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.96D-05 DEPred=-5.43D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 8.4853D-01 1.6143D-01 Trust test= 1.10D+00 RLast= 5.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00449 0.00546 0.01166 0.02339 0.02896 Eigenvalues --- 0.02902 0.03007 0.04526 0.04648 0.05192 Eigenvalues --- 0.05446 0.05963 0.06169 0.06214 0.06819 Eigenvalues --- 0.07081 0.07878 0.08322 0.09045 0.10011 Eigenvalues --- 0.11372 0.15350 0.16000 0.20697 0.22972 Eigenvalues --- 0.25000 0.27068 0.27180 0.27997 0.30722 Eigenvalues --- 0.31169 0.31801 0.31894 0.31971 0.32036 Eigenvalues --- 0.32042 0.32062 0.32322 0.32781 0.33552 Eigenvalues --- 0.33774 0.59542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.55564293D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42050 -0.42050 Iteration 1 RMS(Cart)= 0.00268906 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91031 -0.00007 0.00080 -0.00070 0.00010 2.91040 R2 2.91609 -0.00021 -0.00207 0.00101 -0.00105 2.91504 R3 2.06856 0.00029 -0.00066 0.00149 0.00083 2.06938 R4 2.07539 -0.00002 -0.00026 0.00010 -0.00017 2.07523 R5 2.91609 -0.00021 -0.00207 0.00101 -0.00105 2.91504 R6 2.06856 0.00029 -0.00066 0.00149 0.00083 2.06938 R7 2.07539 -0.00002 -0.00026 0.00010 -0.00017 2.07523 R8 2.88243 0.00008 0.00061 -0.00040 0.00021 2.88264 R9 2.07779 0.00017 -0.00013 0.00065 0.00052 2.07831 R10 2.06957 0.00025 0.00044 0.00044 0.00088 2.07045 R11 2.88243 0.00008 0.00061 -0.00040 0.00021 2.88264 R12 2.51958 0.00018 -0.00216 0.00211 -0.00005 2.51953 R13 2.07779 0.00017 -0.00013 0.00065 0.00052 2.07831 R14 2.06957 0.00025 0.00044 0.00044 0.00088 2.07045 R15 2.05493 0.00019 0.00023 0.00042 0.00065 2.05558 R16 2.05493 0.00019 0.00023 0.00042 0.00065 2.05558 A1 1.80443 -0.00003 0.00034 0.00033 0.00067 1.80510 A2 1.97831 -0.00002 -0.00047 -0.00038 -0.00085 1.97746 A3 1.91425 -0.00004 0.00161 -0.00215 -0.00055 1.91371 A4 1.97437 0.00005 -0.00358 0.00275 -0.00083 1.97353 A5 1.91760 0.00004 0.00184 -0.00049 0.00135 1.91896 A6 1.87437 0.00001 0.00046 -0.00020 0.00026 1.87464 A7 1.80443 -0.00003 0.00034 0.00033 0.00067 1.80510 A8 1.97831 -0.00002 -0.00047 -0.00038 -0.00085 1.97746 A9 1.91425 -0.00004 0.00161 -0.00215 -0.00055 1.91371 A10 1.97437 0.00005 -0.00358 0.00275 -0.00083 1.97353 A11 1.91760 0.00004 0.00184 -0.00049 0.00135 1.91896 A12 1.87437 0.00001 0.00046 -0.00020 0.00026 1.87464 A13 1.82533 0.00020 -0.00018 0.00204 0.00187 1.82719 A14 1.91308 0.00003 0.00182 -0.00093 0.00089 1.91397 A15 1.97963 0.00002 0.00124 -0.00026 0.00099 1.98061 A16 1.91243 -0.00008 -0.00020 -0.00064 -0.00085 1.91158 A17 1.96841 -0.00013 0.00054 -0.00139 -0.00086 1.96755 A18 1.86482 -0.00004 -0.00307 0.00109 -0.00198 1.86283 A19 1.89401 -0.00032 -0.00004 -0.00153 -0.00157 1.89244 A20 2.19459 0.00016 0.00002 0.00077 0.00079 2.19538 A21 2.19459 0.00016 0.00002 0.00077 0.00079 2.19538 A22 1.82533 0.00020 -0.00018 0.00204 0.00187 1.82719 A23 1.91308 0.00003 0.00182 -0.00093 0.00089 1.91397 A24 1.97963 0.00002 0.00124 -0.00026 0.00099 1.98061 A25 1.91243 -0.00008 -0.00020 -0.00064 -0.00085 1.91158 A26 1.96841 -0.00013 0.00054 -0.00139 -0.00086 1.96755 A27 1.86482 -0.00004 -0.00307 0.00109 -0.00198 1.86283 A28 2.12454 0.00016 0.00101 0.00032 0.00134 2.12587 A29 2.12454 0.00016 0.00101 0.00032 0.00134 2.12587 A30 2.03411 -0.00033 -0.00202 -0.00065 -0.00267 2.03144 D1 0.69586 -0.00006 -0.00004 -0.00451 -0.00455 0.69131 D2 2.83996 -0.00003 -0.00448 -0.00113 -0.00560 2.83436 D3 -1.34862 -0.00007 -0.00306 -0.00315 -0.00621 -1.35484 D4 2.83996 -0.00003 -0.00448 -0.00113 -0.00560 2.83436 D5 -1.29912 -0.00001 -0.00891 0.00225 -0.00665 -1.30578 D6 0.79548 -0.00004 -0.00749 0.00023 -0.00727 0.78821 D7 -1.34862 -0.00007 -0.00306 -0.00315 -0.00621 -1.35484 D8 0.79548 -0.00004 -0.00749 0.00023 -0.00727 0.78821 D9 2.89008 -0.00008 -0.00608 -0.00180 -0.00788 2.88220 D10 -0.56066 -0.00001 0.00044 0.00284 0.00328 -0.55738 D11 1.48836 0.00002 0.00098 0.00274 0.00373 1.49208 D12 -2.71234 0.00000 -0.00084 0.00331 0.00247 -2.70987 D13 -2.70738 0.00002 0.00282 0.00153 0.00435 -2.70303 D14 -0.65836 0.00005 0.00336 0.00144 0.00479 -0.65357 D15 1.42413 0.00003 0.00153 0.00201 0.00353 1.42766 D16 1.48147 -0.00005 0.00330 0.00031 0.00361 1.48508 D17 -2.75270 -0.00002 0.00384 0.00021 0.00406 -2.74864 D18 -0.67021 -0.00004 0.00202 0.00078 0.00280 -0.66741 D19 -0.56066 -0.00001 0.00044 0.00284 0.00328 -0.55738 D20 1.48836 0.00002 0.00098 0.00274 0.00373 1.49208 D21 -2.71234 0.00000 -0.00084 0.00331 0.00247 -2.70987 D22 -2.70738 0.00002 0.00282 0.00153 0.00435 -2.70303 D23 -0.65836 0.00005 0.00336 0.00144 0.00479 -0.65357 D24 1.42413 0.00003 0.00153 0.00201 0.00353 1.42766 D25 1.48147 -0.00005 0.00330 0.00031 0.00361 1.48508 D26 -2.75270 -0.00002 0.00384 0.00021 0.00406 -2.74864 D27 -0.67021 -0.00004 0.00202 0.00078 0.00280 -0.66741 D28 0.21482 0.00001 -0.00002 -0.00116 -0.00118 0.21363 D29 -2.92677 0.00001 -0.00002 -0.00116 -0.00118 -2.92796 D30 -1.83465 -0.00010 -0.00195 -0.00086 -0.00282 -1.83746 D31 1.30695 -0.00010 -0.00195 -0.00086 -0.00282 1.30413 D32 2.37373 0.00009 0.00171 -0.00092 0.00079 2.37452 D33 -0.76786 0.00009 0.00171 -0.00092 0.00079 -0.76707 D34 0.21482 0.00001 -0.00002 -0.00116 -0.00118 0.21363 D35 -1.83465 -0.00010 -0.00195 -0.00086 -0.00282 -1.83746 D36 2.37373 0.00009 0.00171 -0.00092 0.00079 2.37452 D37 -2.92677 0.00001 -0.00002 -0.00116 -0.00118 -2.92796 D38 1.30695 -0.00010 -0.00195 -0.00086 -0.00282 1.30413 D39 -0.76786 0.00009 0.00171 -0.00092 0.00079 -0.76707 D40 0.02102 0.00000 0.00052 -0.00037 0.00015 0.02116 D41 -3.12058 0.00000 0.00052 -0.00037 0.00015 -3.12043 D42 -3.12058 0.00000 0.00052 -0.00037 0.00015 -3.12043 D43 0.02102 0.00000 0.00052 -0.00037 0.00015 0.02116 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.010165 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-4.780086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016866 -0.001262 -0.002071 2 6 0 -0.011863 0.012056 1.537983 3 6 0 1.489574 -0.005469 1.891408 4 6 0 2.142139 -0.804807 0.767956 5 6 0 1.124676 -0.976711 -0.355496 6 1 0 0.744098 -2.008551 -0.352041 7 1 0 1.555961 -0.802892 -1.347564 8 6 0 3.390238 -1.273721 0.767956 9 1 0 4.056902 -1.129255 1.615261 10 1 0 3.796853 -1.821421 -0.079348 11 1 0 1.882573 1.021704 1.887954 12 1 0 1.699712 -0.420272 2.883476 13 1 0 -0.543451 0.868704 1.965474 14 1 0 -0.496545 -0.897689 1.916676 15 1 0 -0.981017 -0.295958 -0.429562 16 1 0 0.217387 1.002569 -0.380763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540120 0.000000 3 C 2.419637 1.542572 0.000000 4 C 2.428977 2.428977 1.525427 0.000000 5 C 1.542572 2.419637 2.474882 1.525427 0.000000 6 H 2.175030 2.868191 3.098570 2.158220 1.099793 7 H 2.219628 3.383577 3.336350 2.195230 1.095636 8 C 3.717587 3.717587 2.546200 1.333279 2.546200 9 H 4.525894 4.226512 2.816084 2.118846 3.536255 10 H 4.226512 4.525894 3.536255 2.118846 2.816084 11 H 2.868191 2.175030 1.099793 2.158220 3.098570 12 H 3.383577 2.219628 1.095636 2.195230 3.336350 13 H 2.214806 1.095071 2.214239 3.383353 3.402220 14 H 2.171465 1.098162 2.177467 2.879381 2.792376 15 H 1.095071 2.214806 3.402220 3.383353 2.214239 16 H 1.098162 2.171465 2.792376 2.879381 2.177467 6 7 8 9 10 6 H 0.000000 7 H 1.761760 0.000000 8 C 2.965877 2.839310 0.000000 9 H 3.951975 3.890957 1.087766 0.000000 10 H 3.070618 2.769002 1.087766 1.848897 0.000000 11 H 3.936514 3.728860 2.965877 3.070618 3.951975 12 H 3.728860 4.250737 2.839310 2.769002 3.890957 13 H 3.912449 4.263564 4.636588 5.027697 5.500574 14 H 2.814300 3.857075 4.070386 4.569284 4.823967 15 H 2.432079 2.745171 4.636588 5.500574 5.027697 16 H 3.056975 2.446666 4.070386 4.823967 4.569284 11 12 13 14 15 11 H 0.000000 12 H 1.761760 0.000000 13 H 2.432079 2.745171 0.000000 14 H 3.056975 2.446666 1.767689 0.000000 15 H 3.912449 4.263564 2.698907 2.470146 0.000000 16 H 2.814300 3.857075 2.470146 3.065764 1.767689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316355 -0.702077 -1.423570 2 6 0 -0.316355 0.702077 -1.423570 3 6 0 0.000000 1.237441 -0.011893 4 6 0 -0.000000 0.000000 0.880109 5 6 0 -0.000000 -1.237441 -0.011893 6 1 0 -0.999910 -1.695352 -0.005259 7 1 0 0.701333 -2.006321 0.330706 8 6 0 -0.000000 0.000000 2.213388 9 1 0 -0.019563 0.924241 2.786651 10 1 0 0.019563 -0.924241 2.786651 11 1 0 0.999910 1.695352 -0.005259 12 1 0 -0.701333 2.006321 0.330706 13 1 0 0.062744 1.347994 -2.222480 14 1 0 -1.403046 0.617404 -1.557330 15 1 0 -0.062744 -1.347994 -2.222480 16 1 0 1.403046 -0.617404 -1.557330 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4771262 3.2368948 2.3317702 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 52 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0982562119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 110 RedAO= T EigKep= 3.23D-03 NBF= 58 52 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 58 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610392/Gau-1278.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000479 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=27975177. 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) = -234.641134435 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0102 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 0.000098263 -0.000017978 -0.000140070 2 6 0.000085792 -0.000051172 0.000140070 3 6 -0.000043952 0.000013128 -0.000016517 4 6 -0.000048099 0.000018071 0.000000000 5 6 -0.000041723 0.000019060 0.000016517 6 1 -0.000013006 -0.000023391 0.000005092 7 1 -0.000004127 0.000019865 0.000014303 8 6 0.000019135 -0.000007189 -0.000000000 9 1 0.000004424 -0.000019839 -0.000021655 10 1 0.000016393 0.000012018 0.000021655 11 1 0.000005614 0.000026168 -0.000005092 12 1 -0.000016187 -0.000012234 -0.000014303 13 1 -0.000030038 -0.000005558 -0.000026293 14 1 -0.000006039 0.000004495 0.000033080 15 1 -0.000018947 0.000023962 0.000026293 16 1 -0.000007504 0.000000593 -0.000033080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140070 RMS 0.000040063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109125 RMS 0.000019852 Search for a local minimum. Step number 4 out of a maximum of 99 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= -4.81D-06 DEPred=-4.78D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9819D-02 Trust test= 1.01D+00 RLast= 2.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00450 0.00546 0.01167 0.02399 0.02896 Eigenvalues --- 0.02899 0.03008 0.04475 0.04635 0.05187 Eigenvalues --- 0.05555 0.05953 0.06099 0.06268 0.06825 Eigenvalues --- 0.07071 0.07899 0.08344 0.09058 0.10104 Eigenvalues --- 0.11382 0.14926 0.16000 0.20712 0.22750 Eigenvalues --- 0.25000 0.26688 0.27181 0.28254 0.30757 Eigenvalues --- 0.31169 0.31824 0.31894 0.31971 0.32021 Eigenvalues --- 0.32042 0.32062 0.32342 0.32682 0.33552 Eigenvalues --- 0.33906 0.59589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.31717802D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98417 0.01962 -0.00378 Iteration 1 RMS(Cart)= 0.00016178 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 5.91D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91040 0.00011 0.00001 0.00037 0.00037 2.91078 R2 2.91504 -0.00006 -0.00000 -0.00028 -0.00028 2.91476 R3 2.06938 -0.00000 -0.00002 0.00003 0.00001 2.06940 R4 2.07523 0.00001 0.00000 0.00003 0.00003 2.07525 R5 2.91504 -0.00006 -0.00000 -0.00028 -0.00028 2.91476 R6 2.06938 -0.00000 -0.00002 0.00003 0.00001 2.06940 R7 2.07523 0.00001 0.00000 0.00003 0.00003 2.07525 R8 2.88264 -0.00000 0.00000 0.00003 0.00003 2.88267 R9 2.07831 0.00002 -0.00001 0.00009 0.00009 2.07839 R10 2.07045 -0.00001 -0.00001 -0.00000 -0.00001 2.07044 R11 2.88264 -0.00000 0.00000 0.00003 0.00003 2.88267 R12 2.51953 0.00004 -0.00002 0.00009 0.00007 2.51960 R13 2.07831 0.00002 -0.00001 0.00009 0.00009 2.07839 R14 2.07045 -0.00001 -0.00001 -0.00000 -0.00001 2.07044 R15 2.05558 -0.00002 -0.00001 -0.00003 -0.00004 2.05554 R16 2.05558 -0.00002 -0.00001 -0.00003 -0.00004 2.05554 A1 1.80510 -0.00001 -0.00001 -0.00008 -0.00008 1.80502 A2 1.97746 -0.00002 0.00001 -0.00032 -0.00031 1.97715 A3 1.91371 0.00002 0.00002 0.00026 0.00028 1.91399 A4 1.97353 0.00002 -0.00002 0.00026 0.00024 1.97377 A5 1.91896 0.00001 -0.00000 0.00003 0.00003 1.91898 A6 1.87464 -0.00001 -0.00000 -0.00013 -0.00013 1.87451 A7 1.80510 -0.00001 -0.00001 -0.00008 -0.00008 1.80502 A8 1.97746 -0.00002 0.00001 -0.00032 -0.00031 1.97715 A9 1.91371 0.00002 0.00002 0.00026 0.00028 1.91399 A10 1.97353 0.00002 -0.00002 0.00026 0.00024 1.97377 A11 1.91896 0.00001 -0.00000 0.00003 0.00003 1.91898 A12 1.87464 -0.00001 -0.00000 -0.00013 -0.00013 1.87451 A13 1.82719 0.00001 -0.00003 -0.00001 -0.00004 1.82716 A14 1.91397 0.00001 0.00000 0.00009 0.00010 1.91407 A15 1.98061 -0.00002 -0.00000 -0.00014 -0.00015 1.98047 A16 1.91158 -0.00001 0.00001 0.00009 0.00010 1.91168 A17 1.96755 0.00000 0.00002 -0.00013 -0.00011 1.96745 A18 1.86283 0.00001 0.00000 0.00010 0.00010 1.86294 A19 1.89244 0.00000 0.00002 -0.00002 0.00001 1.89244 A20 2.19538 -0.00000 -0.00001 0.00001 -0.00000 2.19537 A21 2.19538 -0.00000 -0.00001 0.00001 -0.00000 2.19537 A22 1.82719 0.00001 -0.00003 -0.00001 -0.00004 1.82716 A23 1.91397 0.00001 0.00000 0.00009 0.00010 1.91407 A24 1.98061 -0.00002 -0.00000 -0.00014 -0.00015 1.98047 A25 1.91158 -0.00001 0.00001 0.00009 0.00010 1.91168 A26 1.96755 0.00000 0.00002 -0.00013 -0.00011 1.96745 A27 1.86283 0.00001 0.00000 0.00010 0.00010 1.86294 A28 2.12587 0.00002 -0.00001 0.00014 0.00013 2.12600 A29 2.12587 0.00002 -0.00001 0.00014 0.00013 2.12600 A30 2.03144 -0.00003 0.00002 -0.00028 -0.00026 2.03118 D1 0.69131 0.00001 0.00007 0.00023 0.00031 0.69162 D2 2.83436 0.00002 0.00005 0.00032 0.00037 2.83473 D3 -1.35484 0.00001 0.00007 0.00012 0.00019 -1.35464 D4 2.83436 0.00002 0.00005 0.00032 0.00037 2.83473 D5 -1.30578 0.00002 0.00003 0.00041 0.00043 -1.30535 D6 0.78821 0.00001 0.00005 0.00021 0.00026 0.78847 D7 -1.35484 0.00001 0.00007 0.00012 0.00019 -1.35464 D8 0.78821 0.00001 0.00005 0.00021 0.00026 0.78847 D9 2.88220 -0.00000 0.00007 0.00001 0.00008 2.88228 D10 -0.55738 -0.00001 -0.00005 -0.00016 -0.00020 -0.55758 D11 1.49208 -0.00001 -0.00005 -0.00001 -0.00006 1.49202 D12 -2.70987 -0.00000 -0.00005 0.00009 0.00004 -2.70983 D13 -2.70303 0.00001 -0.00004 0.00014 0.00010 -2.70293 D14 -0.65357 0.00001 -0.00005 0.00029 0.00024 -0.65333 D15 1.42766 0.00002 -0.00004 0.00039 0.00035 1.42801 D16 1.48508 0.00001 -0.00003 0.00012 0.00009 1.48517 D17 -2.74864 0.00001 -0.00003 0.00026 0.00023 -2.74841 D18 -0.66741 0.00001 -0.00003 0.00036 0.00034 -0.66708 D19 -0.55738 -0.00001 -0.00005 -0.00016 -0.00020 -0.55758 D20 1.49208 -0.00001 -0.00005 -0.00001 -0.00006 1.49202 D21 -2.70987 -0.00000 -0.00005 0.00009 0.00004 -2.70983 D22 -2.70303 0.00001 -0.00004 0.00014 0.00010 -2.70293 D23 -0.65357 0.00001 -0.00005 0.00029 0.00024 -0.65333 D24 1.42766 0.00002 -0.00004 0.00039 0.00035 1.42801 D25 1.48508 0.00001 -0.00003 0.00012 0.00009 1.48517 D26 -2.74864 0.00001 -0.00003 0.00026 0.00023 -2.74841 D27 -0.66741 0.00001 -0.00003 0.00036 0.00034 -0.66708 D28 0.21363 0.00001 0.00002 0.00010 0.00012 0.21375 D29 -2.92796 0.00001 0.00002 0.00010 0.00012 -2.92784 D30 -1.83746 0.00001 0.00003 -0.00005 -0.00002 -1.83748 D31 1.30413 0.00001 0.00003 -0.00005 -0.00002 1.30411 D32 2.37452 -0.00000 0.00000 -0.00015 -0.00015 2.37438 D33 -0.76707 -0.00000 0.00000 -0.00015 -0.00015 -0.76722 D34 0.21363 0.00001 0.00002 0.00010 0.00012 0.21375 D35 -1.83746 0.00001 0.00003 -0.00005 -0.00002 -1.83748 D36 2.37452 -0.00000 0.00000 -0.00015 -0.00015 2.37438 D37 -2.92796 0.00001 0.00002 0.00010 0.00012 -2.92784 D38 1.30413 0.00001 0.00003 -0.00005 -0.00002 1.30411 D39 -0.76707 -0.00000 0.00000 -0.00015 -0.00015 -0.76722 D40 0.02116 0.00001 0.00000 0.00025 0.00025 0.02141 D41 -3.12043 0.00001 0.00000 0.00025 0.00025 -3.12018 D42 -3.12043 0.00001 0.00000 0.00025 0.00025 -3.12018 D43 0.02116 0.00001 0.00000 0.00025 0.00025 0.02141 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.158603D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5401 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5426 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5426 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5254 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5254 -DE/DX = 0.0 ! ! R12 R(4,8) 1.3333 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0998 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4248 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.3002 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6473 -DE/DX = 0.0 ! ! A4 A(5,1,15) 113.0752 -DE/DX = 0.0 ! ! A5 A(5,1,16) 109.9481 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.4248 -DE/DX = 0.0 ! ! A8 A(1,2,13) 113.3002 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6473 -DE/DX = 0.0 ! ! A10 A(3,2,13) 113.0752 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9481 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.4088 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.6906 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6625 -DE/DX = 0.0 ! ! A15 A(2,3,12) 113.4806 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5256 -DE/DX = 0.0 ! ! A17 A(4,3,12) 112.7325 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.7326 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.4285 -DE/DX = 0.0 ! ! A20 A(3,4,8) 125.7857 -DE/DX = 0.0 ! ! A21 A(5,4,8) 125.7857 -DE/DX = 0.0 ! ! A22 A(1,5,4) 104.6906 -DE/DX = 0.0 ! ! A23 A(1,5,6) 109.6625 -DE/DX = 0.0 ! ! A24 A(1,5,7) 113.4806 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.5256 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.7325 -DE/DX = 0.0 ! ! A27 A(6,5,7) 106.7326 -DE/DX = 0.0 ! ! A28 A(4,8,9) 121.8036 -DE/DX = 0.0 ! ! A29 A(4,8,10) 121.8036 -DE/DX = 0.0 ! ! A30 A(9,8,10) 116.3927 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 39.6092 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) 162.3968 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) -77.6265 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 162.3968 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -74.8156 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) 45.1611 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -77.6265 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) 45.1611 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 165.1379 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -31.9355 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 85.4901 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -155.2643 -DE/DX = 0.0 ! ! D13 D(15,1,5,4) -154.8722 -DE/DX = 0.0 ! ! D14 D(15,1,5,6) -37.4467 -DE/DX = 0.0 ! ! D15 D(15,1,5,7) 81.7989 -DE/DX = 0.0 ! ! D16 D(16,1,5,4) 85.0889 -DE/DX = 0.0 ! ! D17 D(16,1,5,6) -157.4855 -DE/DX = 0.0 ! ! D18 D(16,1,5,7) -38.2399 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -31.9355 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 85.4901 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) -155.2643 -DE/DX = 0.0 ! ! D22 D(13,2,3,4) -154.8722 -DE/DX = 0.0 ! ! D23 D(13,2,3,11) -37.4467 -DE/DX = 0.0 ! ! D24 D(13,2,3,12) 81.7989 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 85.0889 -DE/DX = 0.0 ! ! D26 D(14,2,3,11) -157.4855 -DE/DX = 0.0 ! ! D27 D(14,2,3,12) -38.2399 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 12.2404 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -167.7596 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -105.2789 -DE/DX = 0.0 ! ! D31 D(11,3,4,8) 74.7211 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 136.0502 -DE/DX = 0.0 ! ! D33 D(12,3,4,8) -43.9498 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 12.2404 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -105.2789 -DE/DX = 0.0 ! ! D36 D(3,4,5,7) 136.0502 -DE/DX = 0.0 ! ! D37 D(8,4,5,1) -167.7596 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 74.7211 -DE/DX = 0.0 ! ! D39 D(8,4,5,7) -43.9498 -DE/DX = 0.0 ! ! D40 D(3,4,8,9) 1.2125 -DE/DX = 0.0 ! ! D41 D(3,4,8,10) -178.7875 -DE/DX = 0.0 ! ! D42 D(5,4,8,9) -178.7875 -DE/DX = 0.0 ! ! D43 D(5,4,8,10) 1.2125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016866 -0.001262 -0.002071 2 6 0 -0.011863 0.012056 1.537983 3 6 0 1.489574 -0.005469 1.891408 4 6 0 2.142139 -0.804807 0.767956 5 6 0 1.124676 -0.976711 -0.355496 6 1 0 0.744098 -2.008551 -0.352041 7 1 0 1.555961 -0.802892 -1.347564 8 6 0 3.390238 -1.273721 0.767956 9 1 0 4.056902 -1.129255 1.615261 10 1 0 3.796853 -1.821421 -0.079348 11 1 0 1.882573 1.021704 1.887954 12 1 0 1.699712 -0.420272 2.883476 13 1 0 -0.543451 0.868704 1.965474 14 1 0 -0.496545 -0.897689 1.916676 15 1 0 -0.981017 -0.295958 -0.429562 16 1 0 0.217387 1.002569 -0.380763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540120 0.000000 3 C 2.419637 1.542572 0.000000 4 C 2.428977 2.428977 1.525427 0.000000 5 C 1.542572 2.419637 2.474882 1.525427 0.000000 6 H 2.175030 2.868191 3.098570 2.158220 1.099793 7 H 2.219628 3.383577 3.336350 2.195230 1.095636 8 C 3.717587 3.717587 2.546200 1.333279 2.546200 9 H 4.525894 4.226512 2.816084 2.118846 3.536255 10 H 4.226512 4.525894 3.536255 2.118846 2.816084 11 H 2.868191 2.175030 1.099793 2.158220 3.098570 12 H 3.383577 2.219628 1.095636 2.195230 3.336350 13 H 2.214806 1.095071 2.214239 3.383353 3.402220 14 H 2.171465 1.098162 2.177467 2.879381 2.792376 15 H 1.095071 2.214806 3.402220 3.383353 2.214239 16 H 1.098162 2.171465 2.792376 2.879381 2.177467 6 7 8 9 10 6 H 0.000000 7 H 1.761760 0.000000 8 C 2.965877 2.839310 0.000000 9 H 3.951975 3.890957 1.087766 0.000000 10 H 3.070618 2.769002 1.087766 1.848897 0.000000 11 H 3.936514 3.728860 2.965877 3.070618 3.951975 12 H 3.728860 4.250737 2.839310 2.769002 3.890957 13 H 3.912449 4.263564 4.636588 5.027697 5.500574 14 H 2.814300 3.857075 4.070386 4.569284 4.823967 15 H 2.432079 2.745171 4.636588 5.500574 5.027697 16 H 3.056975 2.446666 4.070386 4.823967 4.569284 11 12 13 14 15 11 H 0.000000 12 H 1.761760 0.000000 13 H 2.432079 2.745171 0.000000 14 H 3.056975 2.446666 1.767689 0.000000 15 H 3.912449 4.263564 2.698907 2.470146 0.000000 16 H 2.814300 3.857075 2.470146 3.065764 1.767689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316355 -0.702077 -1.423570 2 6 0 -0.316355 0.702077 -1.423570 3 6 0 -0.000000 1.237441 -0.011893 4 6 0 -0.000000 -0.000000 0.880109 5 6 0 0.000000 -1.237441 -0.011893 6 1 0 -0.999910 -1.695352 -0.005259 7 1 0 0.701333 -2.006321 0.330706 8 6 0 -0.000000 -0.000000 2.213388 9 1 0 -0.019563 0.924241 2.786651 10 1 0 0.019563 -0.924241 2.786651 11 1 0 0.999910 1.695352 -0.005259 12 1 0 -0.701333 2.006321 0.330706 13 1 0 0.062744 1.347994 -2.222480 14 1 0 -1.403046 0.617404 -1.557330 15 1 0 -0.062744 -1.347994 -2.222480 16 1 0 1.403046 -0.617404 -1.557330 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4771262 3.2368948 2.3317702 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18478 -10.17980 -10.17979 -10.17910 -10.17890 Alpha occ. eigenvalues -- -10.16249 -0.83468 -0.73755 -0.70809 -0.63530 Alpha occ. eigenvalues -- -0.57108 -0.51751 -0.47291 -0.46395 -0.41736 Alpha occ. eigenvalues -- -0.41205 -0.38079 -0.35627 -0.34042 -0.33257 Alpha occ. eigenvalues -- -0.32318 -0.31310 -0.23323 Alpha virt. eigenvalues -- 0.02211 0.09324 0.13132 0.13280 0.14575 Alpha virt. eigenvalues -- 0.15745 0.17249 0.17513 0.17607 0.19948 Alpha virt. eigenvalues -- 0.21634 0.22268 0.23873 0.26341 0.27872 Alpha virt. eigenvalues -- 0.34637 0.35400 0.52524 0.52569 0.53116 Alpha virt. eigenvalues -- 0.55159 0.57149 0.58793 0.62145 0.65875 Alpha virt. eigenvalues -- 0.66172 0.66646 0.68852 0.70279 0.74173 Alpha virt. eigenvalues -- 0.76498 0.81645 0.82775 0.84844 0.86054 Alpha virt. eigenvalues -- 0.86506 0.88394 0.89435 0.91102 0.94101 Alpha virt. eigenvalues -- 0.94904 0.95236 0.96433 1.06510 1.06685 Alpha virt. eigenvalues -- 1.19265 1.20657 1.22823 1.40912 1.42428 Alpha virt. eigenvalues -- 1.48692 1.60757 1.65764 1.69114 1.72231 Alpha virt. eigenvalues -- 1.78917 1.79109 1.81162 1.86172 1.90135 Alpha virt. eigenvalues -- 1.98299 1.99383 2.01928 2.02602 2.06177 Alpha virt. eigenvalues -- 2.13605 2.14953 2.21827 2.28639 2.29775 Alpha virt. eigenvalues -- 2.31590 2.33326 2.42195 2.44923 2.55723 Alpha virt. eigenvalues -- 2.55892 2.59042 2.63482 2.71954 2.90926 Alpha virt. eigenvalues -- 3.00386 4.12609 4.17162 4.27462 4.28043 Alpha virt. eigenvalues -- 4.54863 4.59769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039017 0.380259 -0.070509 -0.048473 0.360032 -0.038581 2 C 0.380259 5.039017 0.360032 -0.048473 -0.070509 -0.000652 3 C -0.070509 0.360032 5.107582 0.402196 -0.096103 0.002655 4 C -0.048473 -0.048473 0.402196 4.583802 0.402196 -0.033411 5 C 0.360032 -0.070509 -0.096103 0.402196 5.107582 0.364868 6 H -0.038581 -0.000652 0.002655 -0.033411 0.364868 0.591830 7 H -0.028637 0.004648 0.005554 -0.029542 0.363905 -0.034619 8 C 0.005782 0.005782 -0.056883 0.662967 -0.056883 -0.005163 9 H -0.000199 0.000127 -0.010681 -0.020858 0.005903 -0.000161 10 H 0.000127 -0.000199 0.005903 -0.020858 -0.010681 0.000942 11 H -0.000652 -0.038581 0.364868 -0.033411 0.002655 -0.000047 12 H 0.004648 -0.028637 0.363905 -0.029542 0.005554 -0.000188 13 H -0.029910 0.367936 -0.027554 0.003518 0.005548 -0.000116 14 H -0.040308 0.376343 -0.035608 -0.002980 0.000143 0.002447 15 H 0.367936 -0.029910 0.005548 0.003518 -0.027554 -0.006506 16 H 0.376343 -0.040308 0.000143 -0.002980 -0.035608 0.005355 7 8 9 10 11 12 1 C -0.028637 0.005782 -0.000199 0.000127 -0.000652 0.004648 2 C 0.004648 0.005782 0.000127 -0.000199 -0.038581 -0.028637 3 C 0.005554 -0.056883 -0.010681 0.005903 0.364868 0.363905 4 C -0.029542 0.662967 -0.020858 -0.020858 -0.033411 -0.029542 5 C 0.363905 -0.056883 0.005903 -0.010681 0.002655 0.005554 6 H -0.034619 -0.005163 -0.000161 0.000942 -0.000047 -0.000188 7 H 0.578642 -0.004875 -0.000082 0.002723 -0.000188 -0.000106 8 C -0.004875 5.168504 0.355132 0.355132 -0.005163 -0.004875 9 H -0.000082 0.355132 0.584430 -0.046087 0.000942 0.002723 10 H 0.002723 0.355132 -0.046087 0.584430 -0.000161 -0.000082 11 H -0.000188 -0.005163 0.000942 -0.000161 0.591830 -0.034619 12 H -0.000106 -0.004875 0.002723 -0.000082 -0.034619 0.578642 13 H -0.000154 -0.000179 -0.000003 0.000003 -0.006506 0.001699 14 H -0.000063 -0.000107 -0.000004 -0.000002 0.005355 -0.006233 15 H 0.001699 -0.000179 0.000003 -0.000003 -0.000116 -0.000154 16 H -0.006233 -0.000107 -0.000002 -0.000004 0.002447 -0.000063 13 14 15 16 1 C -0.029910 -0.040308 0.367936 0.376343 2 C 0.367936 0.376343 -0.029910 -0.040308 3 C -0.027554 -0.035608 0.005548 0.000143 4 C 0.003518 -0.002980 0.003518 -0.002980 5 C 0.005548 0.000143 -0.027554 -0.035608 6 H -0.000116 0.002447 -0.006506 0.005355 7 H -0.000154 -0.000063 0.001699 -0.006233 8 C -0.000179 -0.000107 -0.000179 -0.000107 9 H -0.000003 -0.000004 0.000003 -0.000002 10 H 0.000003 -0.000002 -0.000003 -0.000004 11 H -0.006506 0.005355 -0.000116 0.002447 12 H 0.001699 -0.006233 -0.000154 -0.000063 13 H 0.591926 -0.036492 0.001153 -0.005800 14 H -0.036492 0.599044 -0.005800 0.005493 15 H 0.001153 -0.005800 0.591926 -0.036492 16 H -0.005800 0.005493 -0.036492 0.599044 Mulliken charges: 1 1 C -0.276874 2 C -0.276874 3 C -0.321048 4 C 0.212332 5 C -0.321048 6 H 0.151347 7 H 0.147328 8 C -0.418884 9 H 0.128818 10 H 0.128818 11 H 0.151347 12 H 0.147328 13 H 0.134932 14 H 0.138773 15 H 0.134932 16 H 0.138773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003169 2 C -0.003169 3 C -0.022373 4 C 0.212332 5 C -0.022373 8 C -0.161248 Electronic spatial extent (au): = 588.9521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5884 Tot= 0.5884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6698 YY= -36.8223 ZZ= -38.6214 XY= 0.1118 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6320 YY= 1.2155 ZZ= -0.5835 XY= 0.1118 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.1116 XYY= 0.0000 XXY= 0.0000 XXZ= -3.2895 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.6634 XYZ= -0.9151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5382 YYYY= -252.2015 ZZZZ= -473.5923 XXXY= 9.6283 XXXZ= 0.0000 YYYX= 8.2472 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -53.0265 XXZZ= -98.5696 YYZZ= -116.0308 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.9780 N-N= 2.340982562119D+02 E-N=-1.010409478186D+03 KE= 2.322779064930D+02 Symmetry A KE= 1.500294716374D+02 Symmetry B KE= 8.224843485568D+01 B after Tr= -0.004571 0.001007 0.000000 Rot= 1.000000 0.000215 -0.000081 -0.000000 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 C,4,B7,3,A6,2,D5,0 H,8,B8,4,A7,3,D6,0 H,8,B9,4,A8,3,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,5,D10,0 H,2,B13,1,A12,5,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.54011998 B2=1.54257166 B3=1.52542695 B4=1.54257166 B5=1.09979332 B6=1.0956361 B7=1.33327876 B8=1.0877664 B9=1.0877664 B10=1.09979332 B11=1.0956361 B12=1.09507103 B13=1.09816213 B14=1.09507103 B15=1.09816213 A1=103.42476335 A2=104.69055822 A3=103.42476335 A4=109.66252369 A5=113.48061862 A6=125.78572629 A7=121.80364035 A8=121.80364035 A9=109.66252369 A10=113.48061862 A11=113.30015247 A12=109.64733867 A13=113.30015247 A14=109.64733867 D1=-31.93545692 D2=39.60920358 D3=85.49005149 D4=-155.26431552 D5=-167.75963011 D6=1.21254912 D7=-178.78745088 D8=85.49005149 D9=-155.26431552 D10=162.39678834 D11=-77.62646836 D12=162.39678834 D13=-77.62646836 1\1\GINC-COMPUTE-2-47\FOpt\RB3LYP\6-31G(d)\C6H10\AVANAARTSEN\05-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10\\0,1\C,-0.01 68662179,-0.0012621077,-0.0020708861\C,-0.0118627046,0.0120556382,1.53 79833818\C,1.4895735812,-0.0054694175,1.8914084314\C,2.142139044,-0.80 48071937,0.7679562456\C,1.1246756709,-0.9767108056,-0.3554959384\H,0.7 440979411,-2.0085509145,-0.3520410996\H,1.5559606738,-0.8028921268,-1. 3475638643\C,3.3902383158,-1.2737213265,0.7679562443\H,4.056901885,-1. 1292552116,1.6152607772\H,3.7968533967,-1.8214210134,-0.0793482897\H,1 .8825725696,1.0217039923,1.8879535925\H,1.699711868,-0.4202724896,2.88 34763566\H,-0.5434505317,0.8687041234,1.96547411\H,-0.4965449349,-0.89 76889916,1.9166757527\H,-0.9810170073,-0.295957716,-0.4295616128\H,0.2 173870437,1.0025693351,-0.3807632568\\Version=ES64L-G16RevB.01\State=1 -A\HF=-234.6411344\RMSD=3.318e-09\RMSF=4.006e-05\Dipole=-0.2167102,0.0 814186,0.\Quadrupole=-0.400615,-0.1984358,0.5990508,0.0884432,0.202815 9,0.5398311\PG=C02 [C2(C1C1),X(C4H10)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 37.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 17:17:00 2019. 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=-4,25=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-5066/610392/Gau-1278.chk" ----- C6H10 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0168662179,-0.0012621077,-0.0020708861 C,0,-0.0118627046,0.0120556382,1.5379833818 C,0,1.4895735812,-0.0054694175,1.8914084314 C,0,2.142139044,-0.8048071937,0.7679562456 C,0,1.1246756709,-0.9767108056,-0.3554959384 H,0,0.7440979411,-2.0085509145,-0.3520410996 H,0,1.5559606738,-0.8028921268,-1.3475638643 C,0,3.3902383158,-1.2737213265,0.7679562443 H,0,4.056901885,-1.1292552116,1.6152607772 H,0,3.7968533967,-1.8214210134,-0.0793482897 H,0,1.8825725696,1.0217039923,1.8879535925 H,0,1.699711868,-0.4202724896,2.8834763566 H,0,-0.5434505317,0.8687041234,1.96547411 H,0,-0.4965449349,-0.8976889916,1.9166757527 H,0,-0.9810170073,-0.295957716,-0.4295616128 H,0,0.2173870437,1.0025693351,-0.3807632568 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5401 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5426 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5426 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5254 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0998 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5254 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.3333 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.4248 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.3002 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.6473 calculate D2E/DX2 analytically ! ! A4 A(5,1,15) 113.0752 calculate D2E/DX2 analytically ! ! A5 A(5,1,16) 109.9481 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.4088 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.4248 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 113.3002 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.6473 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 113.0752 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.9481 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 107.4088 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.6906 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.6625 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 113.4806 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.5256 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 112.7325 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.7326 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.4285 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 125.7857 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 125.7857 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 104.6906 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 109.6625 calculate D2E/DX2 analytically ! ! A24 A(1,5,7) 113.4806 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.5256 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 112.7325 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 106.7326 calculate D2E/DX2 analytically ! ! A28 A(4,8,9) 121.8036 calculate D2E/DX2 analytically ! ! A29 A(4,8,10) 121.8036 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 116.3927 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 39.6092 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,13) 162.3968 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) -77.6265 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 162.3968 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -74.8156 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) 45.1611 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -77.6265 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) 45.1611 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 165.1379 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -31.9355 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 85.4901 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) -155.2643 calculate D2E/DX2 analytically ! ! D13 D(15,1,5,4) -154.8722 calculate D2E/DX2 analytically ! ! D14 D(15,1,5,6) -37.4467 calculate D2E/DX2 analytically ! ! D15 D(15,1,5,7) 81.7989 calculate D2E/DX2 analytically ! ! D16 D(16,1,5,4) 85.0889 calculate D2E/DX2 analytically ! ! D17 D(16,1,5,6) -157.4855 calculate D2E/DX2 analytically ! ! D18 D(16,1,5,7) -38.2399 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -31.9355 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) 85.4901 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) -155.2643 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,4) -154.8722 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,11) -37.4467 calculate D2E/DX2 analytically ! ! D24 D(13,2,3,12) 81.7989 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 85.0889 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,11) -157.4855 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,12) -38.2399 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 12.2404 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -167.7596 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) -105.2789 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,8) 74.7211 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 136.0502 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,8) -43.9498 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,1) 12.2404 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -105.2789 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,7) 136.0502 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,1) -167.7596 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) 74.7211 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,7) -43.9498 calculate D2E/DX2 analytically ! ! D40 D(3,4,8,9) 1.2125 calculate D2E/DX2 analytically ! ! D41 D(3,4,8,10) -178.7875 calculate D2E/DX2 analytically ! ! D42 D(5,4,8,9) -178.7875 calculate D2E/DX2 analytically ! ! D43 D(5,4,8,10) 1.2125 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 -0.016866 -0.001262 -0.002071 2 6 0 -0.011863 0.012056 1.537983 3 6 0 1.489574 -0.005469 1.891408 4 6 0 2.142139 -0.804807 0.767956 5 6 0 1.124676 -0.976711 -0.355496 6 1 0 0.744098 -2.008551 -0.352041 7 1 0 1.555961 -0.802892 -1.347564 8 6 0 3.390238 -1.273721 0.767956 9 1 0 4.056902 -1.129255 1.615261 10 1 0 3.796853 -1.821421 -0.079348 11 1 0 1.882573 1.021704 1.887954 12 1 0 1.699712 -0.420272 2.883476 13 1 0 -0.543451 0.868704 1.965474 14 1 0 -0.496545 -0.897689 1.916676 15 1 0 -0.981017 -0.295958 -0.429562 16 1 0 0.217387 1.002569 -0.380763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540120 0.000000 3 C 2.419637 1.542572 0.000000 4 C 2.428977 2.428977 1.525427 0.000000 5 C 1.542572 2.419637 2.474882 1.525427 0.000000 6 H 2.175030 2.868191 3.098570 2.158220 1.099793 7 H 2.219628 3.383577 3.336350 2.195230 1.095636 8 C 3.717587 3.717587 2.546200 1.333279 2.546200 9 H 4.525894 4.226512 2.816084 2.118846 3.536255 10 H 4.226512 4.525894 3.536255 2.118846 2.816084 11 H 2.868191 2.175030 1.099793 2.158220 3.098570 12 H 3.383577 2.219628 1.095636 2.195230 3.336350 13 H 2.214806 1.095071 2.214239 3.383353 3.402220 14 H 2.171465 1.098162 2.177467 2.879381 2.792376 15 H 1.095071 2.214806 3.402220 3.383353 2.214239 16 H 1.098162 2.171465 2.792376 2.879381 2.177467 6 7 8 9 10 6 H 0.000000 7 H 1.761760 0.000000 8 C 2.965877 2.839310 0.000000 9 H 3.951975 3.890957 1.087766 0.000000 10 H 3.070618 2.769002 1.087766 1.848897 0.000000 11 H 3.936514 3.728860 2.965877 3.070618 3.951975 12 H 3.728860 4.250737 2.839310 2.769002 3.890957 13 H 3.912449 4.263564 4.636588 5.027697 5.500574 14 H 2.814300 3.857075 4.070386 4.569284 4.823967 15 H 2.432079 2.745171 4.636588 5.500574 5.027697 16 H 3.056975 2.446666 4.070386 4.823967 4.569284 11 12 13 14 15 11 H 0.000000 12 H 1.761760 0.000000 13 H 2.432079 2.745171 0.000000 14 H 3.056975 2.446666 1.767689 0.000000 15 H 3.912449 4.263564 2.698907 2.470146 0.000000 16 H 2.814300 3.857075 2.470146 3.065764 1.767689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316355 -0.702077 -1.423570 2 6 0 -0.316355 0.702077 -1.423570 3 6 0 -0.000000 1.237441 -0.011893 4 6 0 0.000000 0.000000 0.880109 5 6 0 0.000000 -1.237441 -0.011893 6 1 0 -0.999910 -1.695352 -0.005259 7 1 0 0.701333 -2.006321 0.330706 8 6 0 0.000000 0.000000 2.213388 9 1 0 -0.019563 0.924241 2.786651 10 1 0 0.019563 -0.924241 2.786651 11 1 0 0.999910 1.695352 -0.005259 12 1 0 -0.701333 2.006321 0.330706 13 1 0 0.062744 1.347994 -2.222480 14 1 0 -1.403046 0.617404 -1.557330 15 1 0 -0.062744 -1.347994 -2.222480 16 1 0 1.403046 -0.617404 -1.557330 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4771262 3.2368948 2.3317702 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 52 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0982562119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 110 RedAO= T EigKep= 3.23D-03 NBF= 58 52 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 58 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610392/Gau-1278.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=27975177. 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) = -234.641134435 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=27981798. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 6.67D-15 3.33D-09 XBig12= 6.11D+01 5.35D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.67D-15 3.33D-09 XBig12= 7.32D+00 9.04D-01. 30 vectors produced by pass 2 Test12= 6.67D-15 3.33D-09 XBig12= 8.32D-02 4.71D-02. 30 vectors produced by pass 3 Test12= 6.67D-15 3.33D-09 XBig12= 3.29D-04 3.43D-03. 30 vectors produced by pass 4 Test12= 6.67D-15 3.33D-09 XBig12= 4.09D-07 8.53D-05. 25 vectors produced by pass 5 Test12= 6.67D-15 3.33D-09 XBig12= 3.66D-10 2.46D-06. 3 vectors produced by pass 6 Test12= 6.67D-15 3.33D-09 XBig12= 3.16D-13 7.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 30 vectors. Isotropic polarizability for W= 0.000000 60.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18478 -10.17980 -10.17979 -10.17910 -10.17890 Alpha occ. eigenvalues -- -10.16249 -0.83468 -0.73755 -0.70809 -0.63530 Alpha occ. eigenvalues -- -0.57108 -0.51751 -0.47291 -0.46395 -0.41736 Alpha occ. eigenvalues -- -0.41205 -0.38079 -0.35627 -0.34042 -0.33257 Alpha occ. eigenvalues -- -0.32318 -0.31310 -0.23323 Alpha virt. eigenvalues -- 0.02211 0.09324 0.13132 0.13280 0.14575 Alpha virt. eigenvalues -- 0.15745 0.17249 0.17513 0.17607 0.19948 Alpha virt. eigenvalues -- 0.21634 0.22268 0.23873 0.26341 0.27872 Alpha virt. eigenvalues -- 0.34637 0.35400 0.52524 0.52569 0.53116 Alpha virt. eigenvalues -- 0.55159 0.57149 0.58793 0.62145 0.65875 Alpha virt. eigenvalues -- 0.66172 0.66646 0.68852 0.70279 0.74173 Alpha virt. eigenvalues -- 0.76498 0.81645 0.82775 0.84844 0.86054 Alpha virt. eigenvalues -- 0.86506 0.88394 0.89435 0.91102 0.94101 Alpha virt. eigenvalues -- 0.94904 0.95236 0.96433 1.06510 1.06685 Alpha virt. eigenvalues -- 1.19265 1.20657 1.22823 1.40912 1.42428 Alpha virt. eigenvalues -- 1.48692 1.60757 1.65764 1.69114 1.72231 Alpha virt. eigenvalues -- 1.78917 1.79109 1.81162 1.86172 1.90135 Alpha virt. eigenvalues -- 1.98299 1.99383 2.01928 2.02602 2.06177 Alpha virt. eigenvalues -- 2.13605 2.14953 2.21827 2.28639 2.29775 Alpha virt. eigenvalues -- 2.31590 2.33326 2.42195 2.44923 2.55723 Alpha virt. eigenvalues -- 2.55892 2.59042 2.63482 2.71954 2.90926 Alpha virt. eigenvalues -- 3.00386 4.12609 4.17162 4.27462 4.28043 Alpha virt. eigenvalues -- 4.54863 4.59769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039017 0.380259 -0.070509 -0.048473 0.360032 -0.038581 2 C 0.380259 5.039017 0.360032 -0.048473 -0.070509 -0.000652 3 C -0.070509 0.360032 5.107582 0.402196 -0.096103 0.002655 4 C -0.048473 -0.048473 0.402196 4.583802 0.402196 -0.033411 5 C 0.360032 -0.070509 -0.096103 0.402196 5.107582 0.364868 6 H -0.038581 -0.000652 0.002655 -0.033411 0.364868 0.591830 7 H -0.028637 0.004648 0.005554 -0.029542 0.363905 -0.034619 8 C 0.005782 0.005782 -0.056883 0.662967 -0.056883 -0.005163 9 H -0.000199 0.000127 -0.010681 -0.020858 0.005903 -0.000161 10 H 0.000127 -0.000199 0.005903 -0.020858 -0.010681 0.000942 11 H -0.000652 -0.038581 0.364868 -0.033411 0.002655 -0.000047 12 H 0.004648 -0.028637 0.363905 -0.029542 0.005554 -0.000188 13 H -0.029910 0.367936 -0.027554 0.003518 0.005548 -0.000116 14 H -0.040308 0.376343 -0.035608 -0.002980 0.000143 0.002447 15 H 0.367936 -0.029910 0.005548 0.003518 -0.027554 -0.006506 16 H 0.376343 -0.040308 0.000143 -0.002980 -0.035608 0.005355 7 8 9 10 11 12 1 C -0.028637 0.005782 -0.000199 0.000127 -0.000652 0.004648 2 C 0.004648 0.005782 0.000127 -0.000199 -0.038581 -0.028637 3 C 0.005554 -0.056883 -0.010681 0.005903 0.364868 0.363905 4 C -0.029542 0.662967 -0.020858 -0.020858 -0.033411 -0.029542 5 C 0.363905 -0.056883 0.005903 -0.010681 0.002655 0.005554 6 H -0.034619 -0.005163 -0.000161 0.000942 -0.000047 -0.000188 7 H 0.578642 -0.004875 -0.000082 0.002723 -0.000188 -0.000106 8 C -0.004875 5.168504 0.355132 0.355132 -0.005163 -0.004875 9 H -0.000082 0.355132 0.584430 -0.046087 0.000942 0.002723 10 H 0.002723 0.355132 -0.046087 0.584430 -0.000161 -0.000082 11 H -0.000188 -0.005163 0.000942 -0.000161 0.591830 -0.034619 12 H -0.000106 -0.004875 0.002723 -0.000082 -0.034619 0.578642 13 H -0.000154 -0.000179 -0.000003 0.000003 -0.006506 0.001699 14 H -0.000063 -0.000107 -0.000004 -0.000002 0.005355 -0.006233 15 H 0.001699 -0.000179 0.000003 -0.000003 -0.000116 -0.000154 16 H -0.006233 -0.000107 -0.000002 -0.000004 0.002447 -0.000063 13 14 15 16 1 C -0.029910 -0.040308 0.367936 0.376343 2 C 0.367936 0.376343 -0.029910 -0.040308 3 C -0.027554 -0.035608 0.005548 0.000143 4 C 0.003518 -0.002980 0.003518 -0.002980 5 C 0.005548 0.000143 -0.027554 -0.035608 6 H -0.000116 0.002447 -0.006506 0.005355 7 H -0.000154 -0.000063 0.001699 -0.006233 8 C -0.000179 -0.000107 -0.000179 -0.000107 9 H -0.000003 -0.000004 0.000003 -0.000002 10 H 0.000003 -0.000002 -0.000003 -0.000004 11 H -0.006506 0.005355 -0.000116 0.002447 12 H 0.001699 -0.006233 -0.000154 -0.000063 13 H 0.591926 -0.036492 0.001153 -0.005800 14 H -0.036492 0.599044 -0.005800 0.005493 15 H 0.001153 -0.005800 0.591926 -0.036492 16 H -0.005800 0.005493 -0.036492 0.599044 Mulliken charges: 1 1 C -0.276874 2 C -0.276874 3 C -0.321048 4 C 0.212332 5 C -0.321048 6 H 0.151347 7 H 0.147328 8 C -0.418884 9 H 0.128818 10 H 0.128818 11 H 0.151347 12 H 0.147328 13 H 0.134932 14 H 0.138773 15 H 0.134932 16 H 0.138773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003169 2 C -0.003169 3 C -0.022373 4 C 0.212332 5 C -0.022373 8 C -0.161248 APT charges: 1 1 C 0.120157 2 C 0.120157 3 C 0.086819 4 C 0.116783 5 C 0.086819 6 H -0.053296 7 H -0.044843 8 C -0.151119 9 H 0.007164 10 H 0.007164 11 H -0.053296 12 H -0.044843 13 H -0.048943 14 H -0.049890 15 H -0.048943 16 H -0.049890 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021324 2 C 0.021324 3 C -0.011320 4 C 0.116783 5 C -0.011320 8 C -0.136791 Electronic spatial extent (au): = 588.9521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.5884 Tot= 0.5884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6698 YY= -36.8223 ZZ= -38.6214 XY= 0.1118 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6320 YY= 1.2155 ZZ= -0.5835 XY= 0.1118 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.1116 XYY= -0.0000 XXY= -0.0000 XXZ= -3.2895 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.6634 XYZ= -0.9151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5382 YYYY= -252.2015 ZZZZ= -473.5923 XXXY= 9.6282 XXXZ= -0.0000 YYYX= 8.2472 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -53.0265 XXZZ= -98.5696 YYZZ= -116.0308 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.9780 N-N= 2.340982562119D+02 E-N=-1.010409479286D+03 KE= 2.322779068515D+02 Symmetry A KE= 1.500294718410D+02 Symmetry B KE= 8.224843501051D+01 Exact polarizability: 44.851 -0.424 59.420 -0.000 -0.000 75.975 Approx polarizability: 65.834 0.556 78.779 0.000 -0.000 102.457 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 --- -14.3410 -10.5955 0.0009 0.0009 0.0010 8.1154 Low frequencies --- 61.5461 253.6871 361.3114 Diagonal vibrational polarizability: 3.0969192 1.0741959 0.8010920 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B A B Frequencies -- 61.4498 253.6871 361.3112 Red. masses -- 2.1707 1.5880 2.2439 Frc consts -- 0.0048 0.0602 0.1726 IR Inten -- 0.1759 0.0001 0.4613 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.05 0.12 0.06 0.04 0.01 0.05 -0.05 2 6 0.09 -0.00 -0.05 -0.12 -0.06 0.04 0.01 0.05 0.05 3 6 -0.16 0.01 0.01 0.08 -0.01 -0.03 -0.01 -0.11 0.08 4 6 -0.05 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.15 -0.00 5 6 -0.16 0.01 -0.01 -0.08 0.01 -0.03 -0.01 -0.11 -0.08 6 1 -0.24 0.19 -0.15 -0.15 0.17 -0.18 0.01 -0.14 -0.14 7 1 -0.34 -0.12 0.07 -0.24 -0.11 0.02 0.01 -0.12 -0.16 8 6 0.18 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.21 -0.00 9 1 0.28 -0.02 0.01 0.07 0.00 -0.01 0.04 0.44 -0.37 10 1 0.28 -0.02 -0.01 -0.07 -0.00 -0.01 0.04 0.44 0.37 11 1 -0.24 0.19 0.15 0.15 -0.17 -0.18 0.01 -0.14 0.14 12 1 -0.34 -0.12 -0.07 0.24 0.11 0.02 0.01 -0.12 0.16 13 1 0.22 0.00 0.02 -0.39 -0.02 -0.05 0.04 0.11 0.12 14 1 0.11 -0.01 -0.24 -0.13 -0.27 0.26 0.01 0.07 0.01 15 1 0.22 0.00 -0.02 0.39 0.02 -0.05 0.04 0.11 -0.12 16 1 0.11 -0.01 0.24 0.13 0.27 0.26 0.01 0.07 -0.01 4 5 6 B A B Frequencies -- 431.4481 564.3537 575.7623 Red. masses -- 2.0078 2.8207 1.9315 Frc consts -- 0.2202 0.5293 0.3772 IR Inten -- 4.8389 2.0168 0.1246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.03 0.03 0.03 -0.14 -0.07 0.08 0.12 2 6 -0.00 -0.03 0.03 -0.03 -0.03 -0.14 -0.07 0.08 -0.12 3 6 -0.02 0.01 0.03 -0.03 -0.13 -0.04 -0.01 -0.06 -0.07 4 6 0.27 -0.01 0.00 0.00 -0.00 0.18 0.12 -0.05 -0.00 5 6 -0.02 0.01 -0.03 0.03 0.13 -0.04 -0.01 -0.06 0.07 6 1 -0.20 0.40 -0.01 -0.08 0.36 -0.15 0.01 -0.09 0.21 7 1 -0.30 -0.27 -0.10 -0.19 -0.10 -0.09 0.09 -0.04 -0.09 8 6 -0.09 0.03 0.00 -0.00 0.00 0.23 -0.01 -0.02 -0.00 9 1 -0.25 0.05 -0.05 -0.23 -0.01 0.24 -0.08 -0.02 -0.01 10 1 -0.25 0.05 0.05 0.23 0.01 0.24 -0.08 -0.02 0.01 11 1 -0.20 0.40 0.01 0.08 -0.36 -0.15 0.01 -0.09 -0.21 12 1 -0.30 -0.27 0.10 0.19 0.10 -0.09 0.09 -0.04 0.09 13 1 -0.07 -0.01 0.02 0.08 0.09 0.00 0.33 -0.02 -0.01 14 1 -0.00 -0.07 0.07 -0.01 -0.00 -0.28 -0.05 0.33 -0.41 15 1 -0.07 -0.01 -0.02 -0.08 -0.09 0.00 0.33 -0.02 0.01 16 1 -0.00 -0.07 -0.07 0.01 0.00 -0.28 -0.05 0.33 0.41 7 8 9 A A A Frequencies -- 687.0742 781.0878 859.0550 Red. masses -- 1.2118 1.6775 2.1153 Frc consts -- 0.3371 0.6030 0.9197 IR Inten -- 0.1814 1.6117 0.0680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.05 0.04 -0.00 0.03 0.07 -0.06 0.02 2 6 0.00 -0.02 -0.05 -0.04 0.00 0.03 -0.07 0.06 0.02 3 6 0.03 0.01 -0.02 -0.05 -0.12 0.06 -0.07 0.19 -0.02 4 6 -0.00 0.00 0.06 0.00 0.00 -0.06 -0.00 -0.00 0.02 5 6 -0.03 -0.01 -0.02 0.05 0.12 0.06 0.07 -0.19 -0.02 6 1 0.07 -0.22 -0.01 -0.01 0.25 -0.09 -0.06 0.08 -0.29 7 1 0.15 0.13 -0.07 -0.11 0.05 0.22 -0.21 -0.40 0.09 8 6 -0.00 0.00 0.09 0.00 0.00 -0.11 0.00 -0.00 0.04 9 1 0.61 0.01 0.10 0.43 0.02 -0.13 0.18 -0.00 0.06 10 1 -0.61 -0.01 0.10 -0.43 -0.02 -0.13 -0.18 0.00 0.06 11 1 -0.07 0.22 -0.01 0.01 -0.25 -0.09 0.06 -0.08 -0.29 12 1 -0.15 -0.13 -0.07 0.11 -0.05 0.22 0.21 0.40 0.09 13 1 -0.07 -0.00 -0.07 0.16 0.10 0.20 0.16 -0.05 0.04 14 1 -0.00 -0.04 0.02 -0.01 0.05 -0.22 -0.03 0.08 -0.26 15 1 0.07 0.00 -0.07 -0.16 -0.10 0.20 -0.16 0.05 0.04 16 1 0.00 0.04 0.02 0.01 -0.05 -0.22 0.03 -0.08 -0.26 10 11 12 B B A Frequencies -- 869.0652 902.2502 912.7621 Red. masses -- 1.9499 1.3852 2.4495 Frc consts -- 0.8677 0.6644 1.2024 IR Inten -- 0.4683 29.1399 0.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.10 -0.03 -0.04 0.01 -0.08 0.16 0.15 2 6 -0.03 -0.10 0.10 -0.03 -0.04 -0.01 0.08 -0.16 0.15 3 6 -0.03 0.01 0.11 0.04 0.04 0.04 -0.04 -0.03 -0.11 4 6 0.03 0.12 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 5 6 -0.03 0.01 -0.11 0.04 0.04 -0.04 0.04 0.03 -0.11 6 1 0.03 -0.13 0.10 0.01 0.12 -0.09 0.02 0.07 -0.21 7 1 0.13 0.16 -0.11 -0.04 -0.04 -0.04 0.03 -0.08 -0.36 8 6 0.02 0.06 0.00 -0.14 -0.02 -0.00 -0.00 0.00 0.01 9 1 -0.11 -0.07 0.19 0.61 0.05 -0.08 0.06 0.00 0.01 10 1 -0.11 -0.07 -0.19 0.61 0.05 0.08 -0.06 -0.00 0.01 11 1 0.03 -0.13 -0.10 0.01 0.12 0.09 -0.02 -0.07 -0.21 12 1 0.13 0.16 0.11 -0.04 -0.04 0.04 -0.03 0.08 -0.36 13 1 0.36 -0.07 0.31 0.12 -0.17 -0.05 0.30 -0.35 0.10 14 1 0.00 0.16 -0.26 -0.04 0.17 -0.03 0.10 -0.09 -0.06 15 1 0.36 -0.07 -0.31 0.12 -0.17 0.05 -0.30 0.35 0.10 16 1 0.00 0.16 0.26 -0.04 0.17 0.03 -0.10 0.09 -0.06 13 14 15 B B B Frequencies -- 913.5348 944.8269 1000.5121 Red. masses -- 1.7850 1.4167 1.6261 Frc consts -- 0.8777 0.7451 0.9591 IR Inten -- 7.5082 3.4054 0.4579 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 -0.03 0.01 -0.03 -0.00 0.01 0.11 2 6 0.04 0.05 0.06 -0.03 0.01 0.03 -0.00 0.01 -0.11 3 6 -0.04 -0.10 -0.07 0.08 -0.06 -0.03 0.01 -0.03 0.09 4 6 0.06 0.07 -0.00 -0.08 0.04 0.00 -0.00 0.04 0.00 5 6 -0.04 -0.10 0.07 0.08 -0.06 0.03 0.01 -0.03 -0.09 6 1 -0.04 -0.10 0.17 -0.04 0.19 -0.21 0.02 -0.07 -0.19 7 1 0.01 -0.07 0.06 -0.20 -0.25 0.19 0.06 -0.10 -0.35 8 6 -0.10 0.07 0.00 0.04 0.05 -0.00 0.00 0.10 0.00 9 1 0.37 -0.13 0.33 -0.12 -0.10 0.24 -0.01 -0.14 0.39 10 1 0.37 -0.13 -0.33 -0.12 -0.10 -0.24 -0.01 -0.14 -0.39 11 1 -0.04 -0.10 -0.17 -0.04 0.19 0.21 0.02 -0.07 0.19 12 1 0.01 -0.07 -0.06 -0.20 -0.25 -0.19 0.06 -0.10 0.35 13 1 -0.09 0.29 0.19 0.11 -0.09 0.02 -0.13 -0.10 -0.26 14 1 0.05 -0.14 0.03 -0.07 0.37 0.14 -0.00 -0.18 -0.02 15 1 -0.09 0.29 -0.19 0.11 -0.09 -0.02 -0.13 -0.10 0.26 16 1 0.05 -0.14 -0.03 -0.07 0.37 -0.14 -0.00 -0.18 0.02 16 17 18 A A B Frequencies -- 1034.4240 1059.7984 1164.3043 Red. masses -- 1.9490 1.3503 1.3352 Frc consts -- 1.2288 0.8936 1.0664 IR Inten -- 1.2024 0.5531 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.09 -0.08 -0.03 -0.01 0.02 0.01 0.00 2 6 0.03 -0.13 -0.09 0.08 0.03 -0.01 0.02 0.01 -0.00 3 6 0.00 0.05 0.12 -0.09 0.00 0.01 -0.08 -0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 -0.01 0.00 5 6 -0.00 -0.05 0.12 0.09 -0.00 0.01 -0.08 -0.01 -0.01 6 1 -0.06 0.08 0.19 -0.06 0.32 0.27 0.05 -0.29 -0.31 7 1 -0.08 -0.07 0.24 -0.06 -0.25 -0.25 0.05 0.23 0.27 8 6 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.02 0.01 -0.00 9 1 0.01 0.00 -0.04 0.19 0.01 -0.02 0.00 -0.01 0.04 10 1 -0.01 -0.00 -0.04 -0.19 -0.01 -0.02 0.00 -0.01 -0.04 11 1 0.06 -0.08 0.19 0.06 -0.32 0.27 0.05 -0.29 0.31 12 1 0.08 0.07 0.24 0.06 0.25 -0.25 0.05 0.23 -0.27 13 1 0.06 -0.41 -0.30 -0.20 0.07 -0.11 -0.01 -0.16 -0.16 14 1 0.05 -0.23 -0.16 0.04 -0.02 0.28 -0.03 0.24 0.25 15 1 -0.06 0.41 -0.30 0.20 -0.07 -0.11 -0.01 -0.16 0.16 16 1 -0.05 0.23 -0.16 -0.04 0.02 0.28 -0.03 0.24 -0.25 19 20 21 A B A Frequencies -- 1183.9317 1244.7238 1254.6144 Red. masses -- 1.3958 2.3288 1.3909 Frc consts -- 1.1528 2.1258 1.2899 IR Inten -- 1.6226 4.0451 1.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.04 -0.03 -0.01 0.10 0.13 -0.01 0.01 2 6 -0.00 -0.08 -0.04 -0.03 -0.01 -0.10 -0.13 0.01 0.01 3 6 0.04 0.04 0.07 0.04 -0.09 0.09 0.03 -0.01 -0.01 4 6 -0.00 -0.00 0.00 0.02 0.23 0.00 -0.00 0.00 0.00 5 6 -0.04 -0.04 0.07 0.04 -0.09 -0.09 -0.03 0.01 -0.01 6 1 -0.02 -0.08 0.02 0.00 -0.01 -0.20 -0.06 0.08 0.46 7 1 0.05 -0.16 -0.36 -0.07 0.02 0.36 0.08 -0.01 -0.29 8 6 0.00 -0.00 -0.04 -0.00 -0.09 -0.00 -0.00 0.00 -0.01 9 1 -0.02 0.01 -0.07 0.00 0.12 -0.32 0.03 0.01 -0.02 10 1 0.02 -0.01 -0.07 0.00 0.12 0.32 -0.03 -0.01 -0.02 11 1 0.02 0.08 0.02 0.00 -0.01 0.20 0.06 -0.08 0.46 12 1 -0.05 0.16 -0.36 -0.07 0.02 -0.36 -0.08 0.01 -0.29 13 1 -0.01 0.40 0.35 -0.11 0.32 0.13 0.15 -0.22 -0.04 14 1 0.01 -0.09 -0.15 -0.03 -0.08 -0.10 -0.13 0.26 -0.10 15 1 0.01 -0.40 0.35 -0.11 0.32 -0.13 -0.15 0.22 -0.04 16 1 -0.01 0.09 -0.15 -0.03 -0.08 0.10 0.13 -0.26 -0.10 22 23 24 B B A Frequencies -- 1280.1187 1320.7792 1335.9178 Red. masses -- 1.5083 1.3258 1.3087 Frc consts -- 1.4563 1.3626 1.3761 IR Inten -- 0.1827 0.0986 3.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 0.03 0.04 -0.00 -0.01 0.03 0.02 2 6 0.04 -0.02 0.00 0.03 0.04 0.00 0.01 -0.03 0.02 3 6 -0.04 -0.03 -0.06 -0.01 -0.06 0.08 0.00 0.04 -0.10 4 6 -0.02 0.16 -0.00 -0.03 0.03 -0.00 0.00 -0.00 -0.03 5 6 -0.04 -0.03 0.06 -0.01 -0.06 -0.08 -0.00 -0.04 -0.10 6 1 -0.01 -0.08 -0.01 -0.09 0.13 0.53 -0.07 0.11 0.42 7 1 0.08 -0.17 -0.50 -0.01 0.05 0.16 -0.03 0.11 0.30 8 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 9 1 -0.01 0.08 -0.22 0.00 0.01 -0.03 0.02 -0.06 0.13 10 1 -0.01 0.08 0.22 0.00 0.01 0.03 -0.02 0.06 0.13 11 1 -0.01 -0.08 0.01 -0.09 0.13 -0.53 0.07 -0.11 0.42 12 1 0.08 -0.17 0.50 -0.01 0.05 -0.16 0.03 -0.11 0.30 13 1 0.01 -0.05 -0.04 0.01 -0.25 -0.24 0.01 0.20 0.21 14 1 -0.01 0.23 0.26 0.01 0.08 0.17 0.05 -0.24 -0.14 15 1 0.01 -0.05 0.04 0.01 -0.25 0.24 -0.01 -0.20 0.21 16 1 -0.01 0.23 -0.26 0.01 0.08 -0.17 -0.05 0.24 -0.14 25 26 27 B A A Frequencies -- 1358.7495 1362.3249 1471.3513 Red. masses -- 1.5142 1.3461 1.1886 Frc consts -- 1.6471 1.4719 1.5161 IR Inten -- 1.3767 2.3294 1.2890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.10 0.00 0.11 -0.04 0.00 -0.01 0.00 2 6 0.03 -0.08 -0.10 -0.00 -0.11 -0.04 -0.00 0.01 0.00 3 6 -0.01 0.03 0.03 -0.03 0.03 -0.02 0.00 -0.01 0.04 4 6 -0.01 -0.08 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.11 5 6 -0.01 0.03 -0.03 0.03 -0.03 -0.02 -0.00 0.01 0.04 6 1 -0.03 0.08 0.21 -0.01 0.04 -0.03 -0.01 0.03 -0.07 7 1 0.03 0.07 -0.03 -0.03 0.03 0.22 0.04 -0.00 -0.10 8 6 0.00 0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.03 9 1 0.00 -0.03 0.10 0.00 -0.03 0.06 0.01 -0.36 0.59 10 1 0.00 -0.03 -0.10 -0.00 0.03 0.06 -0.01 0.36 0.59 11 1 -0.03 0.08 -0.21 0.01 -0.04 -0.03 0.01 -0.03 -0.07 12 1 0.03 0.07 0.03 0.03 -0.03 0.22 -0.04 0.00 -0.10 13 1 -0.11 0.39 0.21 0.03 0.08 0.13 0.00 -0.03 -0.02 14 1 -0.05 0.34 0.28 -0.10 0.53 0.34 -0.00 -0.01 -0.01 15 1 -0.11 0.39 -0.21 -0.03 -0.08 0.13 -0.00 0.03 -0.02 16 1 -0.05 0.34 -0.28 0.10 -0.53 0.34 0.00 0.01 -0.01 28 29 30 A B B Frequencies -- 1503.5729 1505.4199 1522.5987 Red. masses -- 1.0864 1.0857 1.0871 Frc consts -- 1.4470 1.4497 1.4848 IR Inten -- 0.5471 4.6272 2.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.03 0.02 0.04 2 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.03 0.02 -0.04 3 6 0.01 0.05 0.01 -0.01 -0.05 -0.02 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 5 6 -0.01 -0.05 0.01 -0.01 -0.05 0.02 -0.00 0.00 0.00 6 1 -0.19 0.38 -0.16 -0.21 0.42 -0.18 -0.00 0.00 -0.01 7 1 0.36 0.29 -0.04 0.39 0.30 -0.05 0.00 0.01 0.00 8 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.01 10 1 0.01 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.19 -0.38 -0.16 -0.21 0.42 0.18 -0.00 0.00 0.01 12 1 -0.36 -0.29 -0.04 0.39 0.30 0.05 0.00 0.01 -0.00 13 1 -0.19 0.02 -0.07 -0.00 -0.01 0.00 0.46 -0.03 0.17 14 1 0.02 0.11 -0.17 -0.00 -0.01 -0.01 -0.05 -0.30 0.40 15 1 0.19 -0.02 -0.07 -0.00 -0.01 -0.00 0.46 -0.03 -0.17 16 1 -0.02 -0.11 -0.17 -0.00 -0.01 0.01 -0.05 -0.30 -0.40 31 32 33 A A B Frequencies -- 1538.7359 1743.0152 3025.6257 Red. masses -- 1.1074 5.8804 1.0701 Frc consts -- 1.5449 10.5259 5.7718 IR Inten -- 0.2697 11.8357 38.8662 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.05 -0.00 -0.01 -0.01 0.01 0.00 -0.00 2 6 -0.03 0.03 -0.05 0.00 0.01 -0.01 0.01 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.02 -0.05 -0.04 -0.03 -0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 0.50 -0.00 -0.00 0.00 5 6 -0.00 -0.03 0.01 -0.00 -0.02 -0.05 -0.04 -0.03 0.01 6 1 -0.08 0.16 -0.08 -0.00 0.00 -0.00 0.61 0.27 -0.00 7 1 0.16 0.11 -0.02 0.01 0.05 0.09 -0.13 0.12 -0.06 8 6 -0.00 0.00 0.01 -0.00 -0.00 -0.43 0.00 -0.00 -0.00 9 1 -0.00 0.02 -0.02 0.01 -0.46 0.23 -0.00 0.00 0.00 10 1 0.00 -0.02 -0.02 -0.01 0.46 0.23 -0.00 0.00 -0.00 11 1 0.08 -0.16 -0.08 0.00 -0.00 -0.00 0.61 0.27 0.00 12 1 -0.16 -0.11 -0.02 -0.01 -0.05 0.09 -0.13 0.12 0.06 13 1 0.43 -0.03 0.14 0.01 0.00 -0.02 0.00 -0.01 0.00 14 1 -0.04 -0.28 0.37 -0.00 -0.00 0.02 -0.13 -0.01 -0.01 15 1 -0.43 0.03 0.14 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 16 1 0.04 0.28 0.37 0.00 0.00 0.02 -0.13 -0.01 0.01 34 35 36 A A B Frequencies -- 3026.9874 3042.9118 3048.9685 Red. masses -- 1.0709 1.0697 1.0617 Frc consts -- 5.7811 5.8358 5.8152 IR Inten -- 0.2575 21.9361 38.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.00 -0.02 -0.04 0.01 0.03 2 6 -0.01 -0.00 0.00 -0.05 0.00 -0.02 -0.04 0.01 -0.03 3 6 0.04 0.03 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.04 -0.03 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 6 1 0.62 0.27 -0.00 -0.05 -0.02 -0.00 0.07 0.03 -0.00 7 1 -0.12 0.11 -0.05 0.08 -0.08 0.04 -0.09 0.10 -0.04 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.62 -0.27 -0.00 0.05 0.02 -0.00 0.07 0.03 0.00 12 1 0.12 -0.11 -0.05 -0.08 0.08 0.04 -0.09 0.10 0.04 13 1 0.02 0.03 -0.04 -0.08 -0.11 0.13 -0.14 -0.20 0.25 14 1 0.09 0.00 0.01 0.66 0.06 0.08 0.58 0.05 0.06 15 1 -0.02 -0.03 -0.04 0.08 0.11 0.13 -0.14 -0.20 -0.25 16 1 -0.09 -0.00 0.01 -0.66 -0.06 0.08 0.58 0.05 -0.06 37 38 39 B A A Frequencies -- 3089.4235 3091.0609 3100.9648 Red. masses -- 1.0930 1.0926 1.0965 Frc consts -- 6.1465 6.1507 6.2122 IR Inten -- 56.5733 0.0000 42.5642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 2 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.03 0.03 -0.04 3 6 0.05 -0.03 -0.02 -0.05 0.03 0.02 0.01 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.05 -0.03 0.02 0.05 -0.03 0.02 -0.01 0.00 -0.00 6 1 -0.15 -0.08 0.00 -0.14 -0.08 0.00 0.09 0.04 -0.00 7 1 -0.42 0.45 -0.21 -0.43 0.46 -0.21 0.06 -0.06 0.03 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 11 1 -0.15 -0.08 -0.00 0.14 0.08 0.00 -0.09 -0.04 -0.00 12 1 -0.42 0.45 0.21 0.43 -0.46 -0.21 -0.06 0.06 0.03 13 1 0.07 0.12 -0.15 -0.05 -0.08 0.10 -0.24 -0.39 0.49 14 1 -0.01 -0.00 -0.00 0.08 0.01 0.01 -0.18 -0.01 -0.03 15 1 0.07 0.12 0.15 0.05 0.08 0.10 0.24 0.39 0.49 16 1 -0.01 -0.00 0.00 -0.08 -0.01 0.01 0.18 0.01 -0.03 40 41 42 B A B Frequencies -- 3107.5509 3150.6895 3224.2496 Red. masses -- 1.1046 1.0599 1.1160 Frc consts -- 6.2846 6.1991 6.8355 IR Inten -- 57.2266 13.1543 18.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.05 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 5 6 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.10 -0.05 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.09 0.10 -0.05 0.02 -0.02 0.01 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 -0.10 -0.00 9 1 0.00 -0.00 -0.00 -0.01 0.61 0.36 -0.01 0.59 0.38 10 1 0.00 -0.00 0.00 0.01 -0.61 0.36 -0.01 0.59 -0.38 11 1 -0.10 -0.05 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 12 1 -0.09 0.10 0.05 -0.02 0.02 0.01 -0.00 0.00 -0.00 13 1 -0.20 -0.34 0.42 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.35 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.20 -0.34 -0.42 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.35 -0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 278.633016 557.553240 773.979016 X 0.000000 -0.105561 0.994413 Y 0.000000 0.994413 0.105561 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.31085 0.15535 0.11191 Rotational constants (GHZ): 6.47713 3.23689 2.33177 Zero-point vibrational energy 382272.6 (Joules/Mol) 91.36535 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.41 365.00 519.85 620.76 811.98 (Kelvin) 828.39 988.55 1123.81 1235.99 1250.39 1298.14 1313.26 1314.37 1359.40 1439.51 1488.31 1524.81 1675.17 1703.41 1790.88 1805.11 1841.81 1900.31 1922.09 1954.94 1960.08 2116.95 2163.31 2165.96 2190.68 2213.90 2507.81 4353.20 4355.16 4378.07 4386.79 4444.99 4447.35 4461.60 4471.07 4533.14 4638.98 Zero-point correction= 0.145600 (Hartree/Particle) Thermal correction to Energy= 0.151474 Thermal correction to Enthalpy= 0.152418 Thermal correction to Gibbs Free Energy= 0.116730 Sum of electronic and zero-point Energies= -234.495534 Sum of electronic and thermal Energies= -234.489661 Sum of electronic and thermal Enthalpies= -234.488716 Sum of electronic and thermal Free Energies= -234.524404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.051 22.274 75.111 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.911 Vibrational 93.274 16.312 11.071 Vibration 1 0.597 1.973 4.410 Vibration 2 0.665 1.757 1.705 Vibration 3 0.735 1.552 1.116 Vibration 4 0.792 1.402 0.854 Vibration 5 0.920 1.108 0.515 Vibration 6 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.203175D-53 -53.692131 -123.630700 Total V=0 0.190170D+14 13.279141 30.576352 Vib (Bot) 0.112004D-65 -65.950766 -151.857252 Vib (Bot) 1 0.335993D+01 0.526331 1.211921 Vib (Bot) 2 0.767987D+00 -0.114646 -0.263982 Vib (Bot) 3 0.506849D+00 -0.295122 -0.679542 Vib (Bot) 4 0.403389D+00 -0.394276 -0.907854 Vib (Bot) 5 0.274230D+00 -0.561886 -1.293790 Vib (Bot) 6 0.265783D+00 -0.575472 -1.325074 Vib (V=0) 0.104835D+02 1.020505 2.349800 Vib (V=0) 1 0.389693D+01 0.590723 1.360190 Vib (V=0) 2 0.141641D+01 0.151188 0.348124 Vib (V=0) 3 0.121197D+01 0.083490 0.192244 Vib (V=0) 4 0.114244D+01 0.057832 0.133162 Vib (V=0) 5 0.107026D+01 0.029491 0.067906 Vib (V=0) 6 0.106625D+01 0.027860 0.064149 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.620640D+05 4.792840 11.035921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098263 -0.000017975 -0.000140078 2 6 0.000085790 -0.000051174 0.000140078 3 6 -0.000043942 0.000013128 -0.000016517 4 6 -0.000048117 0.000018078 0.000000000 5 6 -0.000041716 0.000019054 0.000016517 6 1 -0.000013006 -0.000023388 0.000005094 7 1 -0.000004128 0.000019867 0.000014303 8 6 0.000019144 -0.000007192 -0.000000000 9 1 0.000004425 -0.000019841 -0.000021652 10 1 0.000016395 0.000012019 0.000021652 11 1 0.000005612 0.000026166 -0.000005094 12 1 -0.000016189 -0.000012234 -0.000014303 13 1 -0.000030039 -0.000005557 -0.000026294 14 1 -0.000006039 0.000004496 0.000033078 15 1 -0.000018949 0.000023962 0.000026294 16 1 -0.000007505 0.000000593 -0.000033078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140078 RMS 0.000040064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109130 RMS 0.000019852 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 --- 0.00057 0.00355 0.01026 0.01637 0.02556 Eigenvalues --- 0.02999 0.03581 0.04111 0.04218 0.04282 Eigenvalues --- 0.04477 0.04913 0.05338 0.06052 0.06212 Eigenvalues --- 0.06969 0.07036 0.07460 0.09267 0.09346 Eigenvalues --- 0.09468 0.10882 0.11543 0.15751 0.21228 Eigenvalues --- 0.22047 0.23331 0.23888 0.27299 0.29122 Eigenvalues --- 0.29536 0.32524 0.32602 0.32948 0.33170 Eigenvalues --- 0.33923 0.33978 0.34101 0.34374 0.35763 Eigenvalues --- 0.36182 0.63472 Angle between quadratic step and forces= 48.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017257 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.12D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91040 0.00011 0.00000 0.00049 0.00049 2.91090 R2 2.91504 -0.00006 0.00000 -0.00032 -0.00032 2.91471 R3 2.06938 -0.00000 0.00000 0.00001 0.00001 2.06939 R4 2.07523 0.00001 0.00000 0.00003 0.00003 2.07525 R5 2.91504 -0.00006 0.00000 -0.00032 -0.00032 2.91471 R6 2.06938 -0.00000 0.00000 0.00001 0.00001 2.06939 R7 2.07523 0.00001 0.00000 0.00003 0.00003 2.07525 R8 2.88264 -0.00000 0.00000 0.00005 0.00005 2.88269 R9 2.07831 0.00002 0.00000 0.00006 0.00006 2.07837 R10 2.07045 -0.00001 0.00000 -0.00003 -0.00003 2.07043 R11 2.88264 -0.00000 0.00000 0.00005 0.00005 2.88269 R12 2.51953 0.00004 0.00000 0.00005 0.00005 2.51959 R13 2.07831 0.00002 0.00000 0.00006 0.00006 2.07837 R14 2.07045 -0.00001 0.00000 -0.00003 -0.00003 2.07043 R15 2.05558 -0.00002 0.00000 -0.00004 -0.00004 2.05554 R16 2.05558 -0.00002 0.00000 -0.00004 -0.00004 2.05554 A1 1.80510 -0.00001 0.00000 -0.00005 -0.00005 1.80505 A2 1.97746 -0.00002 0.00000 -0.00039 -0.00039 1.97708 A3 1.91371 0.00002 0.00000 0.00015 0.00015 1.91385 A4 1.97353 0.00002 0.00000 0.00041 0.00041 1.97394 A5 1.91896 0.00001 0.00000 0.00006 0.00006 1.91901 A6 1.87464 -0.00001 0.00000 -0.00016 -0.00016 1.87448 A7 1.80510 -0.00001 0.00000 -0.00005 -0.00005 1.80505 A8 1.97746 -0.00002 0.00000 -0.00039 -0.00039 1.97708 A9 1.91371 0.00002 0.00000 0.00015 0.00015 1.91385 A10 1.97353 0.00002 0.00000 0.00041 0.00041 1.97394 A11 1.91896 0.00001 0.00000 0.00006 0.00006 1.91901 A12 1.87464 -0.00001 0.00000 -0.00016 -0.00016 1.87448 A13 1.82719 0.00001 0.00000 -0.00005 -0.00005 1.82714 A14 1.91397 0.00001 0.00000 0.00015 0.00015 1.91412 A15 1.98061 -0.00002 0.00000 -0.00016 -0.00016 1.98045 A16 1.91158 -0.00001 0.00000 0.00008 0.00008 1.91166 A17 1.96755 0.00000 0.00000 -0.00016 -0.00016 1.96739 A18 1.86283 0.00001 0.00000 0.00015 0.00015 1.86299 A19 1.89244 0.00000 0.00000 0.00007 0.00007 1.89251 A20 2.19538 -0.00000 0.00000 -0.00004 -0.00004 2.19534 A21 2.19538 -0.00000 0.00000 -0.00004 -0.00004 2.19534 A22 1.82719 0.00001 0.00000 -0.00005 -0.00005 1.82714 A23 1.91397 0.00001 0.00000 0.00015 0.00015 1.91412 A24 1.98061 -0.00002 0.00000 -0.00016 -0.00016 1.98045 A25 1.91158 -0.00001 0.00000 0.00008 0.00008 1.91166 A26 1.96755 0.00000 0.00000 -0.00016 -0.00016 1.96739 A27 1.86283 0.00001 0.00000 0.00015 0.00015 1.86299 A28 2.12587 0.00002 0.00000 0.00014 0.00014 2.12601 A29 2.12587 0.00002 0.00000 0.00014 0.00014 2.12601 A30 2.03144 -0.00003 0.00000 -0.00027 -0.00027 2.03116 D1 0.69131 0.00001 0.00000 0.00020 0.00020 0.69151 D2 2.83436 0.00002 0.00000 0.00045 0.00045 2.83480 D3 -1.35484 0.00001 0.00000 0.00009 0.00009 -1.35475 D4 2.83436 0.00002 0.00000 0.00045 0.00045 2.83480 D5 -1.30578 0.00002 0.00000 0.00069 0.00069 -1.30508 D6 0.78821 0.00001 0.00000 0.00034 0.00034 0.78855 D7 -1.35484 0.00001 0.00000 0.00009 0.00009 -1.35475 D8 0.78821 0.00001 0.00000 0.00034 0.00034 0.78855 D9 2.88220 -0.00000 0.00000 -0.00001 -0.00001 2.88219 D10 -0.55738 -0.00001 0.00000 -0.00009 -0.00009 -0.55747 D11 1.49208 -0.00001 0.00000 0.00004 0.00004 1.49213 D12 -2.70987 -0.00000 0.00000 0.00024 0.00024 -2.70963 D13 -2.70303 0.00001 0.00000 0.00018 0.00018 -2.70285 D14 -0.65357 0.00001 0.00000 0.00032 0.00032 -0.65325 D15 1.42766 0.00002 0.00000 0.00051 0.00051 1.42817 D16 1.48508 0.00001 0.00000 0.00008 0.00008 1.48516 D17 -2.74864 0.00001 0.00000 0.00021 0.00021 -2.74843 D18 -0.66741 0.00001 0.00000 0.00041 0.00041 -0.66700 D19 -0.55738 -0.00001 0.00000 -0.00009 -0.00009 -0.55747 D20 1.49208 -0.00001 0.00000 0.00004 0.00004 1.49213 D21 -2.70987 -0.00000 0.00000 0.00024 0.00024 -2.70963 D22 -2.70303 0.00001 0.00000 0.00018 0.00018 -2.70285 D23 -0.65357 0.00001 0.00000 0.00032 0.00032 -0.65325 D24 1.42766 0.00002 0.00000 0.00051 0.00051 1.42817 D25 1.48508 0.00001 0.00000 0.00008 0.00008 1.48516 D26 -2.74864 0.00001 0.00000 0.00021 0.00021 -2.74843 D27 -0.66741 0.00001 0.00000 0.00041 0.00041 -0.66700 D28 0.21363 0.00001 0.00000 0.00009 0.00009 0.21372 D29 -2.92796 0.00001 0.00000 0.00009 0.00009 -2.92787 D30 -1.83746 0.00001 0.00000 -0.00009 -0.00009 -1.83756 D31 1.30413 0.00001 0.00000 -0.00009 -0.00009 1.30404 D32 2.37452 -0.00000 0.00000 -0.00024 -0.00024 2.37428 D33 -0.76707 -0.00000 0.00000 -0.00024 -0.00024 -0.76731 D34 0.21363 0.00001 0.00000 0.00009 0.00009 0.21372 D35 -1.83746 0.00001 0.00000 -0.00009 -0.00009 -1.83756 D36 2.37452 -0.00000 0.00000 -0.00024 -0.00024 2.37428 D37 -2.92796 0.00001 0.00000 0.00009 0.00009 -2.92787 D38 1.30413 0.00001 0.00000 -0.00009 -0.00009 1.30404 D39 -0.76707 -0.00000 0.00000 -0.00024 -0.00024 -0.76731 D40 0.02116 0.00001 0.00000 0.00020 0.00020 0.02136 D41 -3.12043 0.00001 0.00000 0.00020 0.00020 -3.12023 D42 -3.12043 0.00001 0.00000 0.00020 0.00020 -3.12023 D43 0.02116 0.00001 0.00000 0.00020 0.00020 0.02136 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.313355D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5401 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5426 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5426 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5254 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5254 -DE/DX = 0.0 ! ! R12 R(4,8) 1.3333 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0998 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4248 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.3002 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6473 -DE/DX = 0.0 ! ! A4 A(5,1,15) 113.0752 -DE/DX = 0.0 ! ! A5 A(5,1,16) 109.9481 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.4248 -DE/DX = 0.0 ! ! A8 A(1,2,13) 113.3002 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6473 -DE/DX = 0.0 ! ! A10 A(3,2,13) 113.0752 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9481 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.4088 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.6906 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6625 -DE/DX = 0.0 ! ! A15 A(2,3,12) 113.4806 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5256 -DE/DX = 0.0 ! ! A17 A(4,3,12) 112.7325 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.7326 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.4285 -DE/DX = 0.0 ! ! A20 A(3,4,8) 125.7857 -DE/DX = 0.0 ! ! A21 A(5,4,8) 125.7857 -DE/DX = 0.0 ! ! A22 A(1,5,4) 104.6906 -DE/DX = 0.0 ! ! A23 A(1,5,6) 109.6625 -DE/DX = 0.0 ! ! A24 A(1,5,7) 113.4806 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.5256 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.7325 -DE/DX = 0.0 ! ! A27 A(6,5,7) 106.7326 -DE/DX = 0.0 ! ! A28 A(4,8,9) 121.8036 -DE/DX = 0.0 ! ! A29 A(4,8,10) 121.8036 -DE/DX = 0.0 ! ! A30 A(9,8,10) 116.3927 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 39.6092 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) 162.3968 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) -77.6265 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 162.3968 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -74.8156 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) 45.1611 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -77.6265 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) 45.1611 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 165.1379 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -31.9355 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 85.4901 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -155.2643 -DE/DX = 0.0 ! ! D13 D(15,1,5,4) -154.8722 -DE/DX = 0.0 ! ! D14 D(15,1,5,6) -37.4467 -DE/DX = 0.0 ! ! D15 D(15,1,5,7) 81.7989 -DE/DX = 0.0 ! ! D16 D(16,1,5,4) 85.0889 -DE/DX = 0.0 ! ! D17 D(16,1,5,6) -157.4855 -DE/DX = 0.0 ! ! D18 D(16,1,5,7) -38.2399 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -31.9355 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 85.4901 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) -155.2643 -DE/DX = 0.0 ! ! D22 D(13,2,3,4) -154.8722 -DE/DX = 0.0 ! ! D23 D(13,2,3,11) -37.4467 -DE/DX = 0.0 ! ! D24 D(13,2,3,12) 81.7989 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 85.0889 -DE/DX = 0.0 ! ! D26 D(14,2,3,11) -157.4855 -DE/DX = 0.0 ! ! D27 D(14,2,3,12) -38.2399 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 12.2404 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -167.7596 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -105.2789 -DE/DX = 0.0 ! ! D31 D(11,3,4,8) 74.7211 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 136.0502 -DE/DX = 0.0 ! ! D33 D(12,3,4,8) -43.9498 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 12.2404 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -105.2789 -DE/DX = 0.0 ! ! D36 D(3,4,5,7) 136.0502 -DE/DX = 0.0 ! ! D37 D(8,4,5,1) -167.7596 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 74.7211 -DE/DX = 0.0 ! ! D39 D(8,4,5,7) -43.9498 -DE/DX = 0.0 ! ! D40 D(3,4,8,9) 1.2125 -DE/DX = 0.0 ! ! D41 D(3,4,8,10) -178.7875 -DE/DX = 0.0 ! ! D42 D(5,4,8,9) -178.7875 -DE/DX = 0.0 ! ! D43 D(5,4,8,10) 1.2125 -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 0.231500D+00 0.588415D+00 0.196274D+01 x -0.216710D+00 -0.550822D+00 -0.183735D+01 y 0.814186D-01 0.206945D+00 0.690296D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.600823D+02 0.890328D+01 0.990623D+01 aniso 0.269823D+02 0.399836D+01 0.444878D+01 xx 0.724021D+02 0.107289D+02 0.119375D+02 yx -0.951026D+01 -0.140928D+01 -0.156803D+01 yy 0.506619D+02 0.750731D+01 0.835301D+01 zx 0.185342D+01 0.274648D+00 0.305587D+00 zy 0.493321D+01 0.731026D+00 0.813376D+00 zz 0.571829D+02 0.847363D+01 0.942819D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00839102 -0.01120710 0.02899747 6 2.72541524 -1.00958594 0.02899747 6 3.69067393 -0.33937146 -2.63868589 6 1.35851211 -0.51039652 -4.32432529 6 -0.97364971 -0.68142159 -2.63868589 1 -1.69846218 -2.62920355 -2.65122326 1 -2.51966129 0.53409024 -3.28610487 6 1.35851211 -0.51039652 -6.84385699 1 3.10310129 -0.41952734 -7.92716809 1 -0.38607707 -0.60126571 -7.92716809 1 4.41548640 1.60841051 -2.65122326 1 5.23668550 -1.55488328 -3.28610487 1 3.89035772 -0.20584090 1.53871747 1 2.71602523 -3.06933855 0.28176732 1 -1.17333350 -0.81495215 1.53871747 1 0.00099899 2.04854551 0.28176732 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.231500D+00 0.588415D+00 0.196274D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.231500D+00 0.588415D+00 0.196274D+01 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 0.600823D+02 0.890328D+01 0.990623D+01 aniso 0.269823D+02 0.399836D+01 0.444878D+01 xx 0.594043D+02 0.880282D+01 0.979445D+01 yx 0.642917D+00 0.952705D-01 0.106003D+00 yy 0.448674D+02 0.664866D+01 0.739763D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.759751D+02 0.112584D+02 0.125266D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-47\Freq\RB3LYP\6-31G(d)\C6H10\AVANAARTSEN\05-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H10\\0,1\C,-0.0168662179,-0.0012621077,-0.0020708861\C,-0.0118 627046,0.0120556382,1.5379833818\C,1.4895735812,-0.0054694175,1.891408 4314\C,2.142139044,-0.8048071937,0.7679562456\C,1.1246756709,-0.976710 8056,-0.3554959384\H,0.7440979411,-2.0085509145,-0.3520410996\H,1.5559 606738,-0.8028921267,-1.3475638643\C,3.3902383158,-1.2737213265,0.7679 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