Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611649/Gau-19463.inp" -scrdir="/scratch/webmo-13362/611649/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19464. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ------------------------------- C6H12 cis 3-methyl-2-pentene Cs ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 3 D11 0 H 2 B14 3 A13 4 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54102 B2 1.54102 B3 1.09585 B4 1.09759 B5 1.09645 B6 1.50977 B7 1.33846 B8 1.50394 B9 1.09844 B10 1.09844 B11 1.0934 B12 1.091 B13 1.0927 B14 1.097 B15 1.09585 B16 1.09645 B17 1.09759 A1 110.6924 A2 111.18059 A3 110.8846 A4 110.99523 A5 110.49482 A6 128.6002 A7 128.13383 A8 110.81522 A9 110.81522 A10 112.99768 A11 117.26159 A12 114.02154 A13 107.8305 A14 111.18059 A15 110.99523 A16 110.8846 D1 177.5067 D2 -62.70922 D3 56.97052 D4 -59.75924 D5 118.57536 D6 0. D7 121.07949 D8 -121.07949 D9 0. D10 180. D11 -61.42464 D12 59.77539 D13 -177.5067 D14 -56.97052 D15 62.70922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 estimate D2E/DX2 ! ! R2 R(1,16) 1.0959 estimate D2E/DX2 ! ! R3 R(1,17) 1.0964 estimate D2E/DX2 ! ! R4 R(1,18) 1.0976 estimate D2E/DX2 ! ! R5 R(2,3) 1.541 estimate D2E/DX2 ! ! R6 R(2,7) 1.5098 estimate D2E/DX2 ! ! R7 R(2,15) 1.097 estimate D2E/DX2 ! ! R8 R(3,4) 1.0959 estimate D2E/DX2 ! ! R9 R(3,5) 1.0976 estimate D2E/DX2 ! ! R10 R(3,6) 1.0964 estimate D2E/DX2 ! ! R11 R(7,8) 1.3385 estimate D2E/DX2 ! ! R12 R(7,14) 1.0927 estimate D2E/DX2 ! ! R13 R(8,9) 1.5039 estimate D2E/DX2 ! ! R14 R(8,13) 1.091 estimate D2E/DX2 ! ! R15 R(9,10) 1.0984 estimate D2E/DX2 ! ! R16 R(9,11) 1.0984 estimate D2E/DX2 ! ! R17 R(9,12) 1.0934 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.1806 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.9952 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.8846 estimate D2E/DX2 ! ! A4 A(16,1,17) 108.2313 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.6947 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.7089 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6924 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.4948 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.8305 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.4948 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.8305 estimate D2E/DX2 ! ! A12 A(7,2,15) 109.4121 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1806 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.8846 estimate D2E/DX2 ! ! A15 A(2,3,6) 110.9952 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.6947 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.2313 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.7089 estimate D2E/DX2 ! ! A19 A(2,7,8) 128.6002 estimate D2E/DX2 ! ! A20 A(2,7,14) 114.0215 estimate D2E/DX2 ! ! A21 A(8,7,14) 117.3783 estimate D2E/DX2 ! ! A22 A(7,8,9) 128.1338 estimate D2E/DX2 ! ! A23 A(7,8,13) 117.2616 estimate D2E/DX2 ! ! A24 A(9,8,13) 114.6046 estimate D2E/DX2 ! ! A25 A(8,9,10) 110.8152 estimate D2E/DX2 ! ! A26 A(8,9,11) 110.8152 estimate D2E/DX2 ! ! A27 A(8,9,12) 112.9977 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.3658 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.779 estimate D2E/DX2 ! ! A30 A(11,9,12) 107.779 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -177.5067 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 59.7592 estimate D2E/DX2 ! ! D3 D(16,1,2,15) -59.7754 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -56.9705 estimate D2E/DX2 ! ! D5 D(17,1,2,7) -179.7046 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 60.7608 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 62.7092 estimate D2E/DX2 ! ! D8 D(18,1,2,7) -60.0248 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -179.5595 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 177.5067 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -62.7092 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 56.9705 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -59.7592 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 60.0248 estimate D2E/DX2 ! ! D15 D(7,2,3,6) 179.7046 estimate D2E/DX2 ! ! D16 D(15,2,3,4) 59.7754 estimate D2E/DX2 ! ! D17 D(15,2,3,5) 179.5595 estimate D2E/DX2 ! ! D18 D(15,2,3,6) -60.7608 estimate D2E/DX2 ! ! D19 D(1,2,7,8) -118.5754 estimate D2E/DX2 ! ! D20 D(1,2,7,14) 61.4246 estimate D2E/DX2 ! ! D21 D(3,2,7,8) 118.5754 estimate D2E/DX2 ! ! D22 D(3,2,7,14) -61.4246 estimate D2E/DX2 ! ! D23 D(15,2,7,8) 0.0 estimate D2E/DX2 ! ! D24 D(15,2,7,14) 180.0 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(2,7,8,13) 180.0 estimate D2E/DX2 ! ! D27 D(14,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(14,7,8,13) 0.0 estimate D2E/DX2 ! ! D29 D(7,8,9,10) 121.0795 estimate D2E/DX2 ! ! D30 D(7,8,9,11) -121.0795 estimate D2E/DX2 ! ! D31 D(7,8,9,12) 0.0 estimate D2E/DX2 ! ! D32 D(13,8,9,10) -58.9205 estimate D2E/DX2 ! ! D33 D(13,8,9,11) 58.9205 estimate D2E/DX2 ! ! D34 D(13,8,9,12) 180.0 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= 91 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541022 3 6 0 1.441612 0.000000 2.085543 4 1 0 1.451291 0.044452 3.180450 5 1 0 1.973790 -0.911334 1.783944 6 1 0 2.006272 0.858220 1.702386 7 6 0 -0.764721 -1.189620 2.069629 8 6 0 -1.865682 -1.203499 2.830657 9 6 0 -2.639670 -0.030237 3.365669 10 1 0 -3.680708 -0.057327 3.016284 11 1 0 -2.680675 -0.057327 4.463007 12 1 0 -2.213613 0.932709 3.071161 13 1 0 -2.268474 -2.178448 3.109083 14 1 0 -0.343117 -2.154663 1.778198 15 1 0 -0.485944 0.924359 1.876926 16 1 0 -1.020855 0.044452 -0.395940 17 1 0 0.557963 0.858220 -0.392846 18 1 0 0.470189 -0.911334 -0.391277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541022 0.000000 3 C 2.535298 1.541022 0.000000 4 H 3.496210 2.189964 1.095851 0.000000 5 H 2.812264 2.187553 1.097591 1.771090 0.000000 6 H 2.767633 2.188083 1.096445 1.776202 1.771731 7 C 2.506663 1.509775 2.506663 2.769038 2.767400 8 C 3.597471 2.567555 3.597471 3.561186 3.990303 9 C 4.277440 3.209066 4.277440 4.095833 4.956026 10 H 4.759083 3.965765 5.206508 5.135633 5.849901 11 H 5.206508 3.965765 4.759083 4.327638 5.437899 12 H 3.898982 2.848044 3.898982 3.772594 4.753080 13 H 4.422444 3.514317 4.422444 4.333939 4.621512 14 H 2.814656 2.194664 2.814656 3.165804 2.629440 15 H 2.147890 1.097001 2.147890 2.495253 3.070619 16 H 1.095851 2.189964 3.496210 4.347651 3.825352 17 H 1.096445 2.188083 2.767633 3.772094 3.142340 18 H 1.097591 2.187553 2.812264 3.825352 2.644314 6 7 8 9 10 6 H 0.000000 7 C 3.465101 0.000000 8 C 4.529428 1.338459 0.000000 9 C 5.014044 2.557210 1.503941 0.000000 10 H 5.908155 3.268214 2.154643 1.098438 0.000000 11 H 5.516042 3.268214 2.154643 1.098438 1.758714 12 H 4.436950 2.758013 2.177679 1.093400 1.770749 13 H 5.428960 2.078345 1.091003 2.195094 2.549936 14 H 3.821366 1.092698 2.081007 3.508191 4.131730 15 H 2.499196 2.140971 2.709439 2.786780 3.531057 16 H 3.772094 2.769038 3.561186 4.095833 4.327638 17 H 2.547076 3.465101 4.529428 5.014044 5.516042 18 H 3.142340 2.767400 3.990303 4.956026 5.437899 11 12 13 14 15 11 H 0.000000 12 H 1.770749 0.000000 13 H 2.549936 3.111872 0.000000 14 H 4.131730 3.834368 2.340688 0.000000 15 H 3.531057 2.100264 3.784578 3.083913 0.000000 16 H 5.135633 3.772594 4.333939 3.165804 2.495253 17 H 5.908155 4.436950 5.428960 3.821366 2.499196 18 H 5.849901 4.753080 4.621512 2.629440 3.070619 16 17 18 16 H 0.000000 17 H 1.776202 0.000000 18 H 1.771090 1.771731 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345284 1.618491 1.267649 2 6 0 0.351769 0.742264 0.000000 3 6 0 0.345284 1.618491 -1.267649 4 1 0 0.394283 1.004217 -2.173826 5 1 0 -0.570535 2.220994 -1.322157 6 1 0 1.198430 2.307184 -1.273538 7 6 0 -0.830938 -0.196152 -0.000000 8 6 0 -0.834911 -1.534604 -0.000000 9 6 0 0.345284 -2.466796 -0.000000 10 1 0 0.323062 -3.124673 0.879357 11 1 0 0.323062 -3.124673 -0.879357 12 1 0 1.304370 -1.941745 -0.000000 13 1 0 -1.806209 -2.031462 -0.000000 14 1 0 -1.799747 0.309217 0.000000 15 1 0 1.280475 0.158383 0.000000 16 1 0 0.394283 1.004217 2.173826 17 1 0 1.198430 2.307184 1.273538 18 1 0 -0.570535 2.220994 1.322157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6658282 1.9584006 1.7937470 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.9861520333 Hartrees. NAtoms= 18 NActive= 18 NUniq= 13 SFac= 1.92D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.95D-03 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 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") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32774836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.852330827 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18742 -10.17892 -10.17744 -10.17363 -10.17084 Alpha occ. eigenvalues -- -10.17083 -0.80749 -0.75613 -0.67702 -0.67634 Alpha occ. eigenvalues -- -0.58921 -0.52230 -0.46898 -0.43478 -0.42195 Alpha occ. eigenvalues -- -0.40959 -0.39727 -0.37924 -0.37362 -0.36145 Alpha occ. eigenvalues -- -0.33672 -0.32748 -0.31106 -0.23505 Alpha virt. eigenvalues -- 0.03411 0.09456 0.11240 0.12218 0.15709 Alpha virt. eigenvalues -- 0.15767 0.16249 0.16753 0.18026 0.19653 Alpha virt. eigenvalues -- 0.20086 0.20750 0.22503 0.23222 0.23992 Alpha virt. eigenvalues -- 0.25920 0.33338 0.44749 0.49860 0.51137 Alpha virt. eigenvalues -- 0.51988 0.52500 0.55130 0.58525 0.60329 Alpha virt. eigenvalues -- 0.60412 0.64828 0.64893 0.70334 0.72365 Alpha virt. eigenvalues -- 0.74366 0.76534 0.78642 0.83192 0.83654 Alpha virt. eigenvalues -- 0.84976 0.88683 0.89397 0.89855 0.90459 Alpha virt. eigenvalues -- 0.91430 0.92293 0.93225 0.95439 0.96509 Alpha virt. eigenvalues -- 0.98745 1.00994 1.01454 1.12236 1.23711 Alpha virt. eigenvalues -- 1.26734 1.32855 1.42373 1.48255 1.50129 Alpha virt. eigenvalues -- 1.57743 1.63124 1.65372 1.74773 1.77668 Alpha virt. eigenvalues -- 1.79271 1.85116 1.91008 1.93618 1.99059 Alpha virt. eigenvalues -- 2.02497 2.04667 2.06655 2.12085 2.12819 Alpha virt. eigenvalues -- 2.16608 2.24987 2.25646 2.30386 2.32502 Alpha virt. eigenvalues -- 2.36601 2.44758 2.48676 2.53468 2.57822 Alpha virt. eigenvalues -- 2.62808 2.71449 2.84204 3.02727 4.12005 Alpha virt. eigenvalues -- 4.18327 4.28665 4.29255 4.46058 4.59520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119108 0.370870 -0.056583 0.005242 -0.005040 -0.003502 2 C 0.370870 4.888456 0.370870 -0.029710 -0.034964 -0.029089 3 C -0.056583 0.370870 5.119108 0.369255 0.372227 0.364930 4 H 0.005242 -0.029710 0.369255 0.570484 -0.030651 -0.029288 5 H -0.005040 -0.034964 0.372227 -0.030651 0.581689 -0.031499 6 H -0.003502 -0.029089 0.364930 -0.029288 -0.031499 0.584196 7 C -0.049274 0.400248 -0.049274 -0.000152 -0.005500 0.004791 8 C -0.000196 -0.030667 -0.000196 0.000970 0.000113 -0.000064 9 C 0.000537 -0.019170 0.000537 0.000103 -0.000005 -0.000011 10 H 0.000031 0.000478 -0.000017 0.000002 0.000000 0.000000 11 H -0.000017 0.000478 0.000031 -0.000025 0.000000 -0.000002 12 H -0.000228 0.002748 -0.000228 -0.000016 0.000003 0.000019 13 H -0.000177 0.006005 -0.000177 -0.000033 -0.000002 0.000004 14 H -0.003566 -0.062098 -0.003566 -0.000061 0.004505 -0.000110 15 H -0.044666 0.372492 -0.044666 -0.003156 0.005582 -0.003041 16 H 0.369255 -0.029710 0.005242 -0.000187 -0.000041 -0.000060 17 H 0.364930 -0.029089 -0.003502 -0.000060 -0.000258 0.003903 18 H 0.372227 -0.034964 -0.005040 -0.000041 0.004828 -0.000258 7 8 9 10 11 12 1 C -0.049274 -0.000196 0.000537 0.000031 -0.000017 -0.000228 2 C 0.400248 -0.030667 -0.019170 0.000478 0.000478 0.002748 3 C -0.049274 -0.000196 0.000537 -0.000017 0.000031 -0.000228 4 H -0.000152 0.000970 0.000103 0.000002 -0.000025 -0.000016 5 H -0.005500 0.000113 -0.000005 0.000000 0.000000 0.000003 6 H 0.004791 -0.000064 -0.000011 0.000000 -0.000002 0.000019 7 C 4.850236 0.701123 -0.037892 -0.000182 -0.000182 -0.006141 8 C 0.701123 4.836712 0.377887 -0.030970 -0.030970 -0.031872 9 C -0.037892 0.377887 5.112488 0.368504 0.368504 0.369905 10 H -0.000182 -0.030970 0.368504 0.574246 -0.036099 -0.028815 11 H -0.000182 -0.030970 0.368504 -0.036099 0.574246 -0.028815 12 H -0.006141 -0.031872 0.369905 -0.028815 -0.028815 0.557702 13 H -0.030304 0.358646 -0.063460 -0.001017 -0.001017 0.004847 14 H 0.353378 -0.037947 0.006742 -0.000164 -0.000164 -0.000025 15 H -0.044899 -0.007685 0.002740 -0.000173 -0.000173 0.007037 16 H -0.000152 0.000970 0.000103 -0.000025 0.000002 -0.000016 17 H 0.004791 -0.000064 -0.000011 -0.000002 0.000000 0.000019 18 H -0.005500 0.000113 -0.000005 0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000177 -0.003566 -0.044666 0.369255 0.364930 0.372227 2 C 0.006005 -0.062098 0.372492 -0.029710 -0.029089 -0.034964 3 C -0.000177 -0.003566 -0.044666 0.005242 -0.003502 -0.005040 4 H -0.000033 -0.000061 -0.003156 -0.000187 -0.000060 -0.000041 5 H -0.000002 0.004505 0.005582 -0.000041 -0.000258 0.004828 6 H 0.000004 -0.000110 -0.003041 -0.000060 0.003903 -0.000258 7 C -0.030304 0.353378 -0.044899 -0.000152 0.004791 -0.005500 8 C 0.358646 -0.037947 -0.007685 0.000970 -0.000064 0.000113 9 C -0.063460 0.006742 0.002740 0.000103 -0.000011 -0.000005 10 H -0.001017 -0.000164 -0.000173 -0.000025 -0.000002 0.000000 11 H -0.001017 -0.000164 -0.000173 0.000002 0.000000 0.000000 12 H 0.004847 -0.000025 0.007037 -0.000016 0.000019 0.000003 13 H 0.619317 -0.011587 0.000002 -0.000033 0.000004 -0.000002 14 H -0.011587 0.632823 0.006161 -0.000061 -0.000110 0.004505 15 H 0.000002 0.006161 0.628904 -0.003156 -0.003041 0.005582 16 H -0.000033 -0.000061 -0.003156 0.570484 -0.029288 -0.030651 17 H 0.000004 -0.000110 -0.003041 -0.029288 0.584196 -0.031499 18 H -0.000002 0.004505 0.005582 -0.030651 -0.031499 0.581689 Mulliken charges: 1 1 C -0.438950 2 C -0.113183 3 C -0.438950 4 H 0.147325 5 H 0.139013 6 H 0.139081 7 C -0.085113 8 C -0.105902 9 C -0.487495 10 H 0.154200 11 H 0.154200 12 H 0.153873 13 H 0.118985 14 H 0.111343 15 H 0.126156 16 H 0.147325 17 H 0.139081 18 H 0.139013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013531 2 C 0.012973 3 C -0.013531 7 C 0.026230 8 C 0.013083 9 C -0.025223 Electronic spatial extent (au): = 794.3123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2081 Y= -0.1146 Z= 0.0000 Tot= 0.2376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8858 YY= -38.3221 ZZ= -41.0709 XY= -0.0956 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5405 YY= 1.1041 ZZ= -1.6446 XY= -0.0956 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1171 YYY= -5.2215 ZZZ= 0.0000 XYY= -1.0677 XXY= 0.6892 XXZ= -0.0000 XZZ= 1.3380 YZZ= -1.2886 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.8617 YYYY= -702.0287 ZZZZ= -223.9943 XXXY= -33.0367 XXXZ= -0.0000 YYYX= -31.4614 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -141.0643 XXZZ= -67.0351 YYZZ= -157.4275 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.8387 N-N= 2.359861520333D+02 E-N=-1.016473587972D+03 KE= 2.334299851527D+02 Symmetry A' KE= 1.882198271407D+02 Symmetry A" KE= 4.521015801204D+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 -0.000533839 -0.000196018 0.000074252 2 6 0.000134098 0.000082957 -0.000092694 3 6 -0.000258094 -0.000196018 0.000473165 4 1 0.000026930 0.000010593 -0.000244819 5 1 0.000044358 -0.000015307 -0.000051557 6 1 0.000129175 0.000176695 -0.000113688 7 6 0.000005264 -0.000033055 -0.000003638 8 6 -0.000010099 0.000013748 0.000006981 9 6 0.000010033 -0.000019046 -0.000006935 10 1 -0.000080103 0.000003617 -0.000145849 11 1 0.000108136 0.000003617 0.000126471 12 1 -0.000023202 0.000020000 0.000016038 13 1 0.000003101 -0.000004342 -0.000002143 14 1 -0.000007862 -0.000008781 0.000005435 15 1 -0.000002340 -0.000010642 0.000001617 16 1 0.000238542 0.000010593 0.000061314 17 1 0.000151998 0.000176695 -0.000080670 18 1 0.000063905 -0.000015307 -0.000023279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533839 RMS 0.000136296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244660 RMS 0.000064030 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00637 0.00714 0.01574 Eigenvalues --- 0.01613 0.02903 0.03971 0.04766 0.05401 Eigenvalues --- 0.05401 0.05455 0.05455 0.05626 0.06919 Eigenvalues --- 0.07269 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16575 0.17934 0.22000 Eigenvalues --- 0.22000 0.28429 0.28429 0.31373 0.31967 Eigenvalues --- 0.33855 0.33855 0.33950 0.33950 0.34016 Eigenvalues --- 0.34078 0.34078 0.34145 0.34145 0.34423 Eigenvalues --- 0.34503 0.34697 0.57552 RFO step: Lambda=-1.36304749D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026478 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91211 -0.00003 0.00000 -0.00011 -0.00011 2.91200 R2 2.07086 -0.00024 0.00000 -0.00071 -0.00071 2.07014 R3 2.07198 0.00024 0.00000 0.00072 0.00072 2.07270 R4 2.07415 0.00005 0.00000 0.00014 0.00014 2.07429 R5 2.91211 -0.00003 0.00000 -0.00011 -0.00011 2.91200 R6 2.85306 0.00002 0.00000 0.00005 0.00005 2.85311 R7 2.07303 -0.00001 0.00000 -0.00002 -0.00002 2.07301 R8 2.07086 -0.00024 0.00000 -0.00071 -0.00071 2.07014 R9 2.07415 0.00005 0.00000 0.00014 0.00014 2.07429 R10 2.07198 0.00024 0.00000 0.00072 0.00072 2.07270 R11 2.52932 -0.00001 0.00000 -0.00002 -0.00002 2.52930 R12 2.06490 0.00000 0.00000 0.00001 0.00001 2.06491 R13 2.84204 -0.00001 0.00000 -0.00002 -0.00002 2.84202 R14 2.06170 0.00000 0.00000 0.00001 0.00001 2.06170 R15 2.07575 0.00012 0.00000 0.00036 0.00036 2.07611 R16 2.07575 0.00012 0.00000 0.00036 0.00036 2.07611 R17 2.06623 0.00000 0.00000 0.00001 0.00001 2.06624 A1 1.94047 0.00005 0.00000 0.00052 0.00052 1.94098 A2 1.93723 -0.00003 0.00000 -0.00034 -0.00034 1.93689 A3 1.93530 0.00000 0.00000 -0.00000 -0.00000 1.93530 A4 1.88899 -0.00001 0.00000 -0.00001 -0.00001 1.88898 A5 1.87963 -0.00000 0.00000 0.00029 0.00029 1.87991 A6 1.87988 -0.00002 0.00000 -0.00046 -0.00046 1.87942 A7 1.93195 0.00006 0.00000 0.00038 0.00038 1.93233 A8 1.92850 -0.00002 0.00000 -0.00014 -0.00014 1.92836 A9 1.88200 -0.00001 0.00000 -0.00001 -0.00001 1.88199 A10 1.92850 -0.00002 0.00000 -0.00014 -0.00014 1.92836 A11 1.88200 -0.00001 0.00000 -0.00001 -0.00001 1.88199 A12 1.90960 0.00001 0.00000 -0.00009 -0.00009 1.90951 A13 1.94047 0.00005 0.00000 0.00052 0.00052 1.94098 A14 1.93530 0.00000 0.00000 -0.00000 -0.00000 1.93530 A15 1.93723 -0.00003 0.00000 -0.00034 -0.00034 1.93689 A16 1.87963 -0.00000 0.00000 0.00029 0.00029 1.87991 A17 1.88899 -0.00001 0.00000 -0.00001 -0.00001 1.88898 A18 1.87988 -0.00002 0.00000 -0.00046 -0.00046 1.87942 A19 2.24450 -0.00002 0.00000 -0.00009 -0.00009 2.24441 A20 1.99005 0.00002 0.00000 0.00012 0.00012 1.99018 A21 2.04864 -0.00000 0.00000 -0.00003 -0.00003 2.04860 A22 2.23636 0.00001 0.00000 0.00005 0.00005 2.23641 A23 2.04660 -0.00001 0.00000 -0.00006 -0.00006 2.04654 A24 2.00023 -0.00000 0.00000 0.00001 0.00001 2.00024 A25 1.93409 -0.00006 0.00000 -0.00030 -0.00030 1.93379 A26 1.93409 -0.00006 0.00000 -0.00030 -0.00030 1.93379 A27 1.97218 0.00005 0.00000 0.00012 0.00012 1.97230 A28 1.85643 0.00012 0.00000 0.00114 0.00114 1.85757 A29 1.88110 -0.00002 0.00000 -0.00030 -0.00030 1.88080 A30 1.88110 -0.00002 0.00000 -0.00030 -0.00030 1.88080 D1 -3.09808 0.00000 0.00000 0.00031 0.00031 -3.09776 D2 1.04300 0.00001 0.00000 0.00032 0.00032 1.04331 D3 -1.04328 0.00002 0.00000 0.00051 0.00051 -1.04277 D4 -0.99432 0.00001 0.00000 0.00041 0.00041 -0.99391 D5 -3.13644 0.00002 0.00000 0.00042 0.00042 -3.13602 D6 1.06048 0.00002 0.00000 0.00061 0.00061 1.06109 D7 1.09448 -0.00003 0.00000 -0.00039 -0.00039 1.09410 D8 -1.04763 -0.00003 0.00000 -0.00039 -0.00039 -1.04802 D9 -3.13390 -0.00002 0.00000 -0.00019 -0.00019 -3.13409 D10 3.09808 -0.00000 0.00000 -0.00031 -0.00031 3.09776 D11 -1.09448 0.00003 0.00000 0.00039 0.00039 -1.09410 D12 0.99432 -0.00001 0.00000 -0.00041 -0.00041 0.99391 D13 -1.04300 -0.00001 0.00000 -0.00032 -0.00032 -1.04331 D14 1.04763 0.00003 0.00000 0.00039 0.00039 1.04802 D15 3.13644 -0.00002 0.00000 -0.00042 -0.00042 3.13602 D16 1.04328 -0.00002 0.00000 -0.00051 -0.00051 1.04277 D17 3.13390 0.00002 0.00000 0.00019 0.00019 3.13409 D18 -1.06048 -0.00002 0.00000 -0.00061 -0.00061 -1.06109 D19 -2.06953 0.00002 0.00000 0.00015 0.00015 -2.06938 D20 1.07206 0.00002 0.00000 0.00015 0.00015 1.07221 D21 2.06953 -0.00002 0.00000 -0.00015 -0.00015 2.06938 D22 -1.07206 -0.00002 0.00000 -0.00015 -0.00015 -1.07221 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 2.11324 -0.00004 0.00000 -0.00052 -0.00052 2.11272 D30 -2.11324 0.00004 0.00000 0.00052 0.00052 -2.11272 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 -1.02836 -0.00004 0.00000 -0.00052 -0.00052 -1.02888 D33 1.02836 0.00004 0.00000 0.00052 0.00052 1.02888 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-6.815175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0959 -DE/DX = -0.0002 ! ! R3 R(1,17) 1.0964 -DE/DX = 0.0002 ! ! R4 R(1,18) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.541 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5098 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = -0.0002 ! ! R9 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0964 -DE/DX = 0.0002 ! ! R11 R(7,8) 1.3385 -DE/DX = 0.0 ! ! R12 R(7,14) 1.0927 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5039 -DE/DX = 0.0 ! ! R14 R(8,13) 1.091 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0984 -DE/DX = 0.0001 ! ! R16 R(9,11) 1.0984 -DE/DX = 0.0001 ! ! R17 R(9,12) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.1806 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 110.9952 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.8846 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.2313 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.6947 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.7089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6924 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 110.4948 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.8305 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.4948 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.8305 -DE/DX = 0.0 ! ! A12 A(7,2,15) 109.4121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1806 -DE/DX = 0.0001 ! ! A14 A(2,3,5) 110.8846 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.9952 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6947 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.2313 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.7089 -DE/DX = 0.0 ! ! A19 A(2,7,8) 128.6002 -DE/DX = 0.0 ! ! A20 A(2,7,14) 114.0215 -DE/DX = 0.0 ! ! A21 A(8,7,14) 117.3783 -DE/DX = 0.0 ! ! A22 A(7,8,9) 128.1338 -DE/DX = 0.0 ! ! A23 A(7,8,13) 117.2616 -DE/DX = 0.0 ! ! A24 A(9,8,13) 114.6046 -DE/DX = 0.0 ! ! A25 A(8,9,10) 110.8152 -DE/DX = -0.0001 ! ! A26 A(8,9,11) 110.8152 -DE/DX = -0.0001 ! ! A27 A(8,9,12) 112.9977 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.3658 -DE/DX = 0.0001 ! ! A29 A(10,9,12) 107.779 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.779 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -177.5067 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 59.7592 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) -59.7754 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -56.9705 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) -179.7046 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 60.7608 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 62.7092 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) -60.0248 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -179.5595 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.5067 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.7092 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 56.9705 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -59.7592 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 60.0248 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) 179.7046 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) 59.7754 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 179.5595 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) -60.7608 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -118.5754 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) 61.4246 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 118.5754 -DE/DX = 0.0 ! ! D22 D(3,2,7,14) -61.4246 -DE/DX = 0.0 ! ! D23 D(15,2,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(15,2,7,14) 180.0 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(2,7,8,13) 180.0 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(14,7,8,13) 0.0 -DE/DX = 0.0 ! ! D29 D(7,8,9,10) 121.0795 -DE/DX = 0.0 ! ! D30 D(7,8,9,11) -121.0795 -DE/DX = 0.0 ! ! D31 D(7,8,9,12) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) -58.9205 -DE/DX = 0.0 ! ! D33 D(13,8,9,11) 58.9205 -DE/DX = 0.0 ! ! D34 D(13,8,9,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.541022 3 6 0 1.441612 0.000000 2.085543 4 1 0 1.451291 0.044452 3.180450 5 1 0 1.973790 -0.911334 1.783944 6 1 0 2.006272 0.858220 1.702386 7 6 0 -0.764721 -1.189620 2.069629 8 6 0 -1.865682 -1.203499 2.830657 9 6 0 -2.639670 -0.030237 3.365669 10 1 0 -3.680708 -0.057327 3.016284 11 1 0 -2.680675 -0.057327 4.463007 12 1 0 -2.213613 0.932709 3.071161 13 1 0 -2.268474 -2.178448 3.109083 14 1 0 -0.343117 -2.154663 1.778198 15 1 0 -0.485944 0.924359 1.876926 16 1 0 -1.020855 0.044452 -0.395940 17 1 0 0.557963 0.858220 -0.392846 18 1 0 0.470189 -0.911334 -0.391277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541022 0.000000 3 C 2.535298 1.541022 0.000000 4 H 3.496210 2.189964 1.095851 0.000000 5 H 2.812264 2.187553 1.097591 1.771090 0.000000 6 H 2.767633 2.188083 1.096445 1.776202 1.771731 7 C 2.506663 1.509775 2.506663 2.769038 2.767400 8 C 3.597471 2.567555 3.597471 3.561186 3.990303 9 C 4.277440 3.209066 4.277440 4.095833 4.956026 10 H 4.759083 3.965765 5.206508 5.135633 5.849901 11 H 5.206508 3.965765 4.759083 4.327638 5.437899 12 H 3.898982 2.848044 3.898982 3.772594 4.753080 13 H 4.422444 3.514317 4.422444 4.333939 4.621512 14 H 2.814656 2.194664 2.814656 3.165804 2.629440 15 H 2.147890 1.097001 2.147890 2.495253 3.070619 16 H 1.095851 2.189964 3.496210 4.347651 3.825352 17 H 1.096445 2.188083 2.767633 3.772094 3.142340 18 H 1.097591 2.187553 2.812264 3.825352 2.644314 6 7 8 9 10 6 H 0.000000 7 C 3.465101 0.000000 8 C 4.529428 1.338459 0.000000 9 C 5.014044 2.557210 1.503941 0.000000 10 H 5.908155 3.268214 2.154643 1.098438 0.000000 11 H 5.516042 3.268214 2.154643 1.098438 1.758714 12 H 4.436950 2.758013 2.177679 1.093400 1.770749 13 H 5.428960 2.078345 1.091003 2.195094 2.549936 14 H 3.821366 1.092698 2.081007 3.508191 4.131730 15 H 2.499196 2.140971 2.709439 2.786780 3.531057 16 H 3.772094 2.769038 3.561186 4.095833 4.327638 17 H 2.547076 3.465101 4.529428 5.014044 5.516042 18 H 3.142340 2.767400 3.990303 4.956026 5.437899 11 12 13 14 15 11 H 0.000000 12 H 1.770749 0.000000 13 H 2.549936 3.111872 0.000000 14 H 4.131730 3.834368 2.340688 0.000000 15 H 3.531057 2.100264 3.784578 3.083913 0.000000 16 H 5.135633 3.772594 4.333939 3.165804 2.495253 17 H 5.908155 4.436950 5.428960 3.821366 2.499196 18 H 5.849901 4.753080 4.621512 2.629440 3.070619 16 17 18 16 H 0.000000 17 H 1.776202 0.000000 18 H 1.771090 1.771731 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345284 1.618491 1.267649 2 6 0 0.351769 0.742264 0.000000 3 6 0 0.345284 1.618491 -1.267649 4 1 0 0.394283 1.004217 -2.173826 5 1 0 -0.570535 2.220994 -1.322157 6 1 0 1.198430 2.307184 -1.273538 7 6 0 -0.830938 -0.196152 -0.000000 8 6 0 -0.834911 -1.534604 -0.000000 9 6 0 0.345284 -2.466796 -0.000000 10 1 0 0.323062 -3.124673 0.879357 11 1 0 0.323062 -3.124673 -0.879357 12 1 0 1.304370 -1.941745 -0.000000 13 1 0 -1.806209 -2.031462 -0.000000 14 1 0 -1.799747 0.309217 -0.000000 15 1 0 1.280475 0.158383 0.000000 16 1 0 0.394283 1.004217 2.173826 17 1 0 1.198430 2.307184 1.273538 18 1 0 -0.570535 2.220994 1.322157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6658282 1.9584006 1.7937470 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,3,A5,4,D4,0 C,7,B7,2,A6,3,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,2,D10,0 H,7,B13,2,A12,3,D11,0 H,2,B14,3,A13,4,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.54102211 B2=1.54102211 B3=1.09585095 B4=1.09759084 B5=1.09644543 B6=1.50977485 B7=1.3384587 B8=1.50394109 B9=1.09843764 B10=1.09843764 B11=1.09340037 B12=1.09100306 B13=1.09269809 B14=1.09700124 B15=1.09585095 B16=1.09644543 B17=1.09759084 A1=110.69239543 A2=111.18058923 A3=110.884603 A4=110.99522694 A5=110.49482376 A6=128.6002035 A7=128.1338257 A8=110.81522492 A9=110.81522492 A10=112.9976772 A11=117.2615908 A12=114.0215414 A13=107.83049697 A14=111.18058923 A15=110.99522694 A16=110.884603 D1=177.5067032 D2=-62.7092191 D3=56.97051817 D4=-59.75924211 D5=118.57535746 D6=0. D7=121.07948699 D8=-121.07948699 D9=0. D10=180. D11=-61.42464254 D12=59.77539092 D13=-177.5067032 D14=-56.97051817 D15=62.7092191 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 cis 3-methyl-2- pentene Cs\\0,1\C,0.,0.,0.\C,-0.0000000002,0.,1.5410221068\C,1.4416122 151,0.0000000034,2.0855433225\H,1.4512912082,0.0444518257,3.1804495504 \H,1.9737897468,-0.9113343838,1.7839436363\H,2.0062723112,0.8582204267 ,1.7023863505\C,-0.7647214811,-1.1896202306,2.0696286431\C,-1.86568214 53,-1.2034990877,2.8306573519\C,-2.6396696223,-0.0302366198,3.36566891 71\H,-3.6807082006,-0.0573267039,3.0162836707\H,-2.6806745845,-0.05732 67015,4.4630065886\H,-2.2136127685,0.9327094303,3.0711611208\H,-2.2684 735868,-2.1784482233,3.1090831508\H,-0.3431165261,-2.1546625385,1.7781 981831\H,-0.4859437288,0.9243586382,1.8769261392\H,-1.0208547748,0.044 4518198,-0.3959404752\H,0.5579629049,0.8582204233,-0.3928456263\H,0.47 01890695,-0.9113343874,-0.3912768005\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-235.8523308\RMSD=1.587e-09\RMSF=1.363e-04\Dipole=-0.0375955,0. 0815255,0.0259876\Quadrupole=0.1608388,0.4008057,-0.5616445,-0.055888, -0.9563822,0.0386321\PG=CS [SG(C4H4),X(C2H8)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:12:25 2021. 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-13362/611649/Gau-19464.chk" ------------------------------- C6H12 cis 3-methyl-2-pentene Cs ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,-0.0000000002,0.,1.5410221068 C,0,1.4416122151,0.0000000034,2.0855433225 H,0,1.4512912082,0.0444518257,3.1804495504 H,0,1.9737897468,-0.9113343838,1.7839436363 H,0,2.0062723112,0.8582204267,1.7023863505 C,0,-0.7647214811,-1.1896202306,2.0696286431 C,0,-1.8656821453,-1.2034990877,2.8306573519 C,0,-2.6396696223,-0.0302366198,3.3656689171 H,0,-3.6807082006,-0.0573267039,3.0162836707 H,0,-2.6806745845,-0.0573267015,4.4630065886 H,0,-2.2136127685,0.9327094303,3.0711611208 H,0,-2.2684735868,-2.1784482233,3.1090831508 H,0,-0.3431165261,-2.1546625385,1.7781981831 H,0,-0.4859437288,0.9243586382,1.8769261392 H,0,-1.0208547748,0.0444518198,-0.3959404752 H,0,0.5579629049,0.8582204233,-0.3928456263 H,0,0.4701890695,-0.9113343874,-0.3912768005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0976 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.541 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5098 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3385 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5039 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0984 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0984 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.1806 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.9952 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.8846 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.2313 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.6947 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.7089 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6924 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.4948 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 107.8305 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.4948 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.8305 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 109.4121 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1806 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8846 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.9952 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6947 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.2313 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.7089 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 128.6002 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 114.0215 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 117.3783 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 128.1338 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 117.2616 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 114.6046 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 110.8152 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 110.8152 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 112.9977 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.3658 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.779 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.779 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -177.5067 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 59.7592 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) -59.7754 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -56.9705 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,7) -179.7046 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 60.7608 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 62.7092 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,7) -60.0248 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -179.5595 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.5067 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -62.7092 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 56.9705 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -59.7592 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 60.0248 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) 179.7046 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) 59.7754 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) 179.5595 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,6) -60.7608 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -118.5754 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,14) 61.4246 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) 118.5754 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,14) -61.4246 calculate D2E/DX2 analytically ! ! D23 D(15,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(15,2,7,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,10) 121.0795 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,11) -121.0795 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,10) -58.9205 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,11) 58.9205 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,12) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.541022 3 6 0 1.441612 0.000000 2.085543 4 1 0 1.451291 0.044452 3.180450 5 1 0 1.973790 -0.911334 1.783944 6 1 0 2.006272 0.858220 1.702386 7 6 0 -0.764721 -1.189620 2.069629 8 6 0 -1.865682 -1.203499 2.830657 9 6 0 -2.639670 -0.030237 3.365669 10 1 0 -3.680708 -0.057327 3.016284 11 1 0 -2.680675 -0.057327 4.463007 12 1 0 -2.213613 0.932709 3.071161 13 1 0 -2.268474 -2.178448 3.109083 14 1 0 -0.343117 -2.154663 1.778198 15 1 0 -0.485944 0.924359 1.876926 16 1 0 -1.020855 0.044452 -0.395940 17 1 0 0.557963 0.858220 -0.392846 18 1 0 0.470189 -0.911334 -0.391277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541022 0.000000 3 C 2.535298 1.541022 0.000000 4 H 3.496210 2.189964 1.095851 0.000000 5 H 2.812264 2.187553 1.097591 1.771090 0.000000 6 H 2.767633 2.188083 1.096445 1.776202 1.771731 7 C 2.506663 1.509775 2.506663 2.769038 2.767400 8 C 3.597471 2.567555 3.597471 3.561186 3.990303 9 C 4.277440 3.209066 4.277440 4.095833 4.956026 10 H 4.759083 3.965765 5.206508 5.135633 5.849901 11 H 5.206508 3.965765 4.759083 4.327638 5.437899 12 H 3.898982 2.848044 3.898982 3.772594 4.753080 13 H 4.422444 3.514317 4.422444 4.333939 4.621512 14 H 2.814656 2.194664 2.814656 3.165804 2.629440 15 H 2.147890 1.097001 2.147890 2.495253 3.070619 16 H 1.095851 2.189964 3.496210 4.347651 3.825352 17 H 1.096445 2.188083 2.767633 3.772094 3.142340 18 H 1.097591 2.187553 2.812264 3.825352 2.644314 6 7 8 9 10 6 H 0.000000 7 C 3.465101 0.000000 8 C 4.529428 1.338459 0.000000 9 C 5.014044 2.557210 1.503941 0.000000 10 H 5.908155 3.268214 2.154643 1.098438 0.000000 11 H 5.516042 3.268214 2.154643 1.098438 1.758714 12 H 4.436950 2.758013 2.177679 1.093400 1.770749 13 H 5.428960 2.078345 1.091003 2.195094 2.549936 14 H 3.821366 1.092698 2.081007 3.508191 4.131730 15 H 2.499196 2.140971 2.709439 2.786780 3.531057 16 H 3.772094 2.769038 3.561186 4.095833 4.327638 17 H 2.547076 3.465101 4.529428 5.014044 5.516042 18 H 3.142340 2.767400 3.990303 4.956026 5.437899 11 12 13 14 15 11 H 0.000000 12 H 1.770749 0.000000 13 H 2.549936 3.111872 0.000000 14 H 4.131730 3.834368 2.340688 0.000000 15 H 3.531057 2.100264 3.784578 3.083913 0.000000 16 H 5.135633 3.772594 4.333939 3.165804 2.495253 17 H 5.908155 4.436950 5.428960 3.821366 2.499196 18 H 5.849901 4.753080 4.621512 2.629440 3.070619 16 17 18 16 H 0.000000 17 H 1.776202 0.000000 18 H 1.771090 1.771731 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345284 1.618491 1.267649 2 6 0 0.351769 0.742264 0.000000 3 6 0 0.345284 1.618491 -1.267649 4 1 0 0.394283 1.004217 -2.173826 5 1 0 -0.570535 2.220994 -1.322157 6 1 0 1.198430 2.307184 -1.273538 7 6 0 -0.830938 -0.196152 0.000000 8 6 0 -0.834911 -1.534604 -0.000000 9 6 0 0.345284 -2.466796 -0.000000 10 1 0 0.323062 -3.124673 0.879357 11 1 0 0.323062 -3.124673 -0.879357 12 1 0 1.304370 -1.941745 -0.000000 13 1 0 -1.806209 -2.031462 -0.000000 14 1 0 -1.799747 0.309217 0.000000 15 1 0 1.280475 0.158383 -0.000000 16 1 0 0.394283 1.004217 2.173826 17 1 0 1.198430 2.307184 1.273538 18 1 0 -0.570535 2.220994 1.322157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6658282 1.9584006 1.7937470 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.9861520333 Hartrees. NAtoms= 18 NActive= 18 NUniq= 13 SFac= 1.92D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.95D-03 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/611649/Gau-19464.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32774836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.852330827 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32752289. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 5.14D-15 2.38D-09 XBig12= 6.91D+01 6.20D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.14D-15 2.38D-09 XBig12= 8.74D+00 9.12D-01. 42 vectors produced by pass 2 Test12= 5.14D-15 2.38D-09 XBig12= 4.41D-02 6.13D-02. 42 vectors produced by pass 3 Test12= 5.14D-15 2.38D-09 XBig12= 7.57D-05 1.49D-03. 42 vectors produced by pass 4 Test12= 5.14D-15 2.38D-09 XBig12= 6.29D-08 4.51D-05. 22 vectors produced by pass 5 Test12= 5.14D-15 2.38D-09 XBig12= 3.64D-11 9.49D-07. 3 vectors produced by pass 6 Test12= 5.14D-15 2.38D-09 XBig12= 2.73D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 42 vectors. Isotropic polarizability for W= 0.000000 64.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18742 -10.17892 -10.17744 -10.17363 -10.17084 Alpha occ. eigenvalues -- -10.17083 -0.80749 -0.75613 -0.67702 -0.67634 Alpha occ. eigenvalues -- -0.58921 -0.52230 -0.46898 -0.43478 -0.42195 Alpha occ. eigenvalues -- -0.40959 -0.39727 -0.37924 -0.37362 -0.36145 Alpha occ. eigenvalues -- -0.33672 -0.32748 -0.31106 -0.23505 Alpha virt. eigenvalues -- 0.03411 0.09456 0.11240 0.12218 0.15709 Alpha virt. eigenvalues -- 0.15767 0.16249 0.16753 0.18026 0.19653 Alpha virt. eigenvalues -- 0.20086 0.20750 0.22503 0.23222 0.23992 Alpha virt. eigenvalues -- 0.25920 0.33338 0.44749 0.49860 0.51137 Alpha virt. eigenvalues -- 0.51988 0.52500 0.55130 0.58525 0.60329 Alpha virt. eigenvalues -- 0.60412 0.64828 0.64893 0.70334 0.72365 Alpha virt. eigenvalues -- 0.74366 0.76534 0.78642 0.83192 0.83654 Alpha virt. eigenvalues -- 0.84976 0.88683 0.89397 0.89855 0.90459 Alpha virt. eigenvalues -- 0.91430 0.92293 0.93225 0.95439 0.96509 Alpha virt. eigenvalues -- 0.98745 1.00994 1.01454 1.12236 1.23711 Alpha virt. eigenvalues -- 1.26734 1.32855 1.42373 1.48255 1.50129 Alpha virt. eigenvalues -- 1.57743 1.63124 1.65372 1.74773 1.77668 Alpha virt. eigenvalues -- 1.79271 1.85116 1.91008 1.93618 1.99059 Alpha virt. eigenvalues -- 2.02497 2.04667 2.06655 2.12085 2.12819 Alpha virt. eigenvalues -- 2.16608 2.24987 2.25646 2.30386 2.32502 Alpha virt. eigenvalues -- 2.36601 2.44758 2.48676 2.53468 2.57822 Alpha virt. eigenvalues -- 2.62808 2.71449 2.84204 3.02727 4.12005 Alpha virt. eigenvalues -- 4.18327 4.28665 4.29255 4.46058 4.59520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119108 0.370870 -0.056583 0.005242 -0.005040 -0.003502 2 C 0.370870 4.888457 0.370870 -0.029710 -0.034964 -0.029089 3 C -0.056583 0.370870 5.119108 0.369255 0.372227 0.364930 4 H 0.005242 -0.029710 0.369255 0.570484 -0.030651 -0.029288 5 H -0.005040 -0.034964 0.372227 -0.030651 0.581689 -0.031499 6 H -0.003502 -0.029089 0.364930 -0.029288 -0.031499 0.584196 7 C -0.049274 0.400248 -0.049274 -0.000152 -0.005500 0.004791 8 C -0.000196 -0.030667 -0.000196 0.000970 0.000113 -0.000064 9 C 0.000537 -0.019170 0.000537 0.000103 -0.000005 -0.000011 10 H 0.000031 0.000478 -0.000017 0.000002 0.000000 0.000000 11 H -0.000017 0.000478 0.000031 -0.000025 0.000000 -0.000002 12 H -0.000228 0.002748 -0.000228 -0.000016 0.000003 0.000019 13 H -0.000177 0.006005 -0.000177 -0.000033 -0.000002 0.000004 14 H -0.003566 -0.062098 -0.003566 -0.000061 0.004505 -0.000110 15 H -0.044666 0.372492 -0.044666 -0.003156 0.005582 -0.003041 16 H 0.369255 -0.029710 0.005242 -0.000187 -0.000041 -0.000060 17 H 0.364930 -0.029089 -0.003502 -0.000060 -0.000258 0.003903 18 H 0.372227 -0.034964 -0.005040 -0.000041 0.004828 -0.000258 7 8 9 10 11 12 1 C -0.049274 -0.000196 0.000537 0.000031 -0.000017 -0.000228 2 C 0.400248 -0.030667 -0.019170 0.000478 0.000478 0.002748 3 C -0.049274 -0.000196 0.000537 -0.000017 0.000031 -0.000228 4 H -0.000152 0.000970 0.000103 0.000002 -0.000025 -0.000016 5 H -0.005500 0.000113 -0.000005 0.000000 0.000000 0.000003 6 H 0.004791 -0.000064 -0.000011 0.000000 -0.000002 0.000019 7 C 4.850236 0.701123 -0.037892 -0.000182 -0.000182 -0.006141 8 C 0.701123 4.836712 0.377887 -0.030970 -0.030970 -0.031872 9 C -0.037892 0.377887 5.112488 0.368504 0.368504 0.369905 10 H -0.000182 -0.030970 0.368504 0.574246 -0.036099 -0.028815 11 H -0.000182 -0.030970 0.368504 -0.036099 0.574246 -0.028815 12 H -0.006141 -0.031872 0.369905 -0.028815 -0.028815 0.557702 13 H -0.030304 0.358646 -0.063460 -0.001017 -0.001017 0.004847 14 H 0.353378 -0.037947 0.006742 -0.000164 -0.000164 -0.000025 15 H -0.044899 -0.007685 0.002740 -0.000173 -0.000173 0.007037 16 H -0.000152 0.000970 0.000103 -0.000025 0.000002 -0.000016 17 H 0.004791 -0.000064 -0.000011 -0.000002 0.000000 0.000019 18 H -0.005500 0.000113 -0.000005 0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000177 -0.003566 -0.044666 0.369255 0.364930 0.372227 2 C 0.006005 -0.062098 0.372492 -0.029710 -0.029089 -0.034964 3 C -0.000177 -0.003566 -0.044666 0.005242 -0.003502 -0.005040 4 H -0.000033 -0.000061 -0.003156 -0.000187 -0.000060 -0.000041 5 H -0.000002 0.004505 0.005582 -0.000041 -0.000258 0.004828 6 H 0.000004 -0.000110 -0.003041 -0.000060 0.003903 -0.000258 7 C -0.030304 0.353378 -0.044899 -0.000152 0.004791 -0.005500 8 C 0.358646 -0.037947 -0.007685 0.000970 -0.000064 0.000113 9 C -0.063460 0.006742 0.002740 0.000103 -0.000011 -0.000005 10 H -0.001017 -0.000164 -0.000173 -0.000025 -0.000002 0.000000 11 H -0.001017 -0.000164 -0.000173 0.000002 0.000000 0.000000 12 H 0.004847 -0.000025 0.007037 -0.000016 0.000019 0.000003 13 H 0.619317 -0.011587 0.000002 -0.000033 0.000004 -0.000002 14 H -0.011587 0.632823 0.006161 -0.000061 -0.000110 0.004505 15 H 0.000002 0.006161 0.628903 -0.003156 -0.003041 0.005582 16 H -0.000033 -0.000061 -0.003156 0.570484 -0.029288 -0.030651 17 H 0.000004 -0.000110 -0.003041 -0.029288 0.584196 -0.031499 18 H -0.000002 0.004505 0.005582 -0.030651 -0.031499 0.581689 Mulliken charges: 1 1 C -0.438950 2 C -0.113183 3 C -0.438950 4 H 0.147325 5 H 0.139013 6 H 0.139081 7 C -0.085113 8 C -0.105902 9 C -0.487495 10 H 0.154200 11 H 0.154200 12 H 0.153873 13 H 0.118985 14 H 0.111343 15 H 0.126156 16 H 0.147325 17 H 0.139081 18 H 0.139013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013531 2 C 0.012973 3 C -0.013531 7 C 0.026230 8 C 0.013083 9 C -0.025223 APT charges: 1 1 C 0.077503 2 C 0.122701 3 C 0.077503 4 H -0.025369 5 H -0.024667 6 H -0.044749 7 C -0.006495 8 C 0.036181 9 C 0.059061 10 H -0.027722 11 H -0.027722 12 H -0.009810 13 H -0.026559 14 H -0.021380 15 H -0.063694 16 H -0.025369 17 H -0.044749 18 H -0.024667 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017281 2 C 0.059008 3 C -0.017281 7 C -0.027875 8 C 0.009622 9 C -0.006193 Electronic spatial extent (au): = 794.3123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2081 Y= -0.1146 Z= -0.0000 Tot= 0.2376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8858 YY= -38.3221 ZZ= -41.0709 XY= -0.0956 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5405 YY= 1.1041 ZZ= -1.6446 XY= -0.0956 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1171 YYY= -5.2215 ZZZ= -0.0000 XYY= -1.0677 XXY= 0.6892 XXZ= -0.0000 XZZ= 1.3380 YZZ= -1.2886 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.8616 YYYY= -702.0287 ZZZZ= -223.9942 XXXY= -33.0367 XXXZ= -0.0000 YYYX= -31.4614 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -141.0643 XXZZ= -67.0351 YYZZ= -157.4275 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.8387 N-N= 2.359861520333D+02 E-N=-1.016473591151D+03 KE= 2.334299860969D+02 Symmetry A' KE= 1.882198277438D+02 Symmetry A" KE= 4.521015835305D+01 Exact polarizability: 58.089 2.247 84.444 0.000 -0.000 52.169 Approx polarizability: 81.588 0.599 112.656 -0.000 -0.000 67.947 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 --- -10.2862 -7.0659 -3.3008 -0.0006 -0.0001 0.0003 Low frequencies --- 46.1398 137.4428 207.8592 Diagonal vibrational polarizability: 0.7369159 1.7205908 3.2969913 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 46.0941 137.4379 207.8591 Red. masses -- 2.6545 1.0368 2.1204 Frc consts -- 0.0033 0.0115 0.0540 IR Inten -- 0.0660 0.2903 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.17 0.02 0.03 0.01 -0.01 0.05 -0.08 0.02 2 6 0.00 0.00 -0.10 0.00 0.00 0.00 -0.09 -0.06 0.00 3 6 -0.08 0.17 0.02 -0.03 -0.01 -0.01 0.05 -0.08 -0.02 4 1 -0.14 0.29 -0.07 -0.06 -0.02 -0.00 -0.17 -0.13 0.00 5 1 -0.07 0.19 0.16 -0.03 -0.01 0.01 0.20 0.16 0.02 6 1 -0.07 0.16 0.05 -0.02 -0.02 -0.04 0.23 -0.31 -0.09 7 6 0.00 0.00 -0.16 0.00 -0.00 0.01 -0.14 0.02 -0.00 8 6 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.04 0.02 -0.00 9 6 -0.00 0.00 0.21 -0.00 -0.00 0.02 0.11 0.20 0.00 10 1 -0.09 0.12 0.30 -0.33 -0.37 -0.27 0.22 0.19 0.00 11 1 0.09 -0.12 0.30 0.33 0.37 -0.27 0.22 0.19 -0.00 12 1 -0.00 0.00 0.24 -0.00 -0.00 0.59 0.02 0.34 0.00 13 1 -0.00 0.00 -0.08 -0.00 0.00 -0.07 0.03 -0.10 -0.00 14 1 0.00 0.00 -0.30 0.00 0.00 -0.02 -0.14 0.00 -0.00 15 1 0.00 -0.00 -0.24 0.00 0.00 -0.02 -0.15 -0.14 0.00 16 1 0.14 -0.29 -0.07 0.06 0.02 -0.00 -0.17 -0.13 -0.00 17 1 0.07 -0.16 0.05 0.02 0.02 -0.04 0.23 -0.31 0.09 18 1 0.07 -0.19 0.16 0.03 0.01 0.01 0.20 0.16 -0.02 4 5 6 A" A" A' Frequencies -- 230.1332 241.7901 258.1988 Red. masses -- 1.0357 2.3511 1.2149 Frc consts -- 0.0323 0.0810 0.0477 IR Inten -- 0.0023 0.0368 0.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.11 -0.10 -0.04 0.02 -0.06 0.03 2 6 -0.00 -0.00 -0.02 0.00 0.00 -0.11 0.00 -0.01 -0.00 3 6 -0.02 0.02 -0.01 0.11 0.10 -0.04 0.02 -0.06 -0.03 4 1 0.38 0.05 -0.01 0.08 0.19 -0.10 0.40 -0.09 0.02 5 1 -0.21 -0.29 -0.19 0.19 0.22 -0.02 -0.15 -0.34 -0.27 6 1 -0.25 0.30 0.18 0.20 -0.00 0.06 -0.19 0.20 0.12 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.02 0.00 8 6 -0.00 0.00 0.03 0.00 -0.00 0.24 -0.03 0.03 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.08 -0.00 10 1 -0.00 -0.04 -0.03 0.08 -0.23 -0.23 0.04 0.08 0.00 11 1 0.00 0.04 -0.03 -0.08 0.23 -0.23 0.04 0.08 -0.00 12 1 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.02 0.13 -0.00 13 1 0.00 -0.00 0.07 0.00 0.00 0.52 -0.02 0.01 0.00 14 1 -0.00 -0.00 0.02 0.00 -0.00 0.13 -0.01 0.05 0.00 15 1 -0.00 -0.00 -0.03 0.00 0.00 -0.09 -0.01 -0.02 -0.00 16 1 -0.38 -0.05 -0.01 -0.08 -0.19 -0.10 0.40 -0.09 -0.02 17 1 0.25 -0.30 0.18 -0.20 0.00 0.06 -0.19 0.20 -0.12 18 1 0.21 0.29 -0.19 -0.19 -0.22 -0.02 -0.15 -0.34 0.27 7 8 9 A' A' A" Frequencies -- 343.3155 420.9698 500.7104 Red. masses -- 2.1273 2.3583 2.2333 Frc consts -- 0.1477 0.2462 0.3299 IR Inten -- 0.1942 1.2313 1.3439 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 -0.10 -0.04 -0.02 -0.13 -0.04 -0.06 -0.06 2 6 -0.11 -0.05 -0.00 0.17 -0.16 -0.00 0.00 0.00 -0.06 3 6 0.08 0.10 0.10 -0.04 -0.02 0.13 0.04 0.06 -0.06 4 1 0.30 0.28 -0.01 -0.15 0.18 -0.01 0.10 0.13 -0.10 5 1 0.09 0.11 0.02 -0.12 -0.11 0.43 0.07 0.11 -0.09 6 1 0.07 0.12 0.43 -0.13 0.09 0.12 0.07 0.03 0.07 7 6 -0.12 -0.08 0.00 0.08 -0.02 0.00 0.00 0.00 0.25 8 6 -0.03 -0.09 0.00 -0.10 -0.00 0.00 0.00 0.00 -0.16 9 6 0.03 -0.03 -0.00 -0.02 0.13 -0.00 -0.00 -0.00 0.03 10 1 0.07 -0.03 0.00 0.10 0.13 0.00 -0.21 0.17 0.15 11 1 0.07 -0.03 -0.00 0.10 0.13 -0.00 0.21 -0.17 0.15 12 1 -0.00 0.02 -0.00 -0.11 0.29 -0.00 0.00 -0.00 0.18 13 1 0.00 -0.16 0.00 -0.11 0.03 0.00 0.00 0.00 -0.02 14 1 -0.15 -0.14 0.00 0.17 0.15 -0.00 0.00 0.00 0.71 15 1 -0.14 -0.09 -0.00 0.19 -0.11 -0.00 0.00 0.00 -0.13 16 1 0.30 0.28 0.01 -0.15 0.18 0.01 -0.10 -0.13 -0.10 17 1 0.07 0.12 -0.43 -0.13 0.09 -0.12 -0.07 -0.03 0.07 18 1 0.09 0.11 -0.02 -0.12 -0.11 -0.43 -0.07 -0.11 -0.09 10 11 12 A' A" A' Frequencies -- 589.2065 752.9531 829.6422 Red. masses -- 2.8050 1.3152 2.2274 Frc consts -- 0.5737 0.4393 0.9033 IR Inten -- 4.0124 28.1441 2.1500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.11 -0.00 0.03 0.04 -0.05 -0.06 -0.11 2 6 -0.05 -0.09 0.00 0.00 0.00 0.00 -0.13 0.08 -0.00 3 6 -0.02 -0.07 0.11 0.00 -0.03 0.04 -0.05 -0.06 0.11 4 1 -0.01 0.01 0.05 -0.05 -0.08 0.07 0.13 -0.17 0.20 5 1 -0.05 -0.11 0.18 -0.03 -0.07 0.06 0.10 0.13 -0.19 6 1 -0.06 -0.03 0.18 -0.02 0.00 -0.06 0.13 -0.27 0.30 7 6 -0.09 0.17 -0.00 -0.00 0.00 -0.14 0.20 -0.03 -0.00 8 6 0.20 0.19 0.00 -0.00 -0.00 -0.05 0.04 0.01 0.00 9 6 0.05 -0.04 0.00 -0.00 -0.00 -0.02 -0.07 0.05 0.00 10 1 -0.27 -0.05 -0.01 -0.17 0.12 0.07 -0.02 0.06 0.01 11 1 -0.27 -0.05 0.01 0.17 -0.12 0.07 -0.02 0.06 -0.01 12 1 0.29 -0.48 0.00 -0.00 0.00 0.11 -0.12 0.15 -0.00 13 1 0.24 0.10 -0.00 -0.00 -0.00 0.73 -0.05 0.20 -0.00 14 1 -0.13 0.09 -0.00 -0.00 -0.00 0.53 0.18 -0.07 -0.00 15 1 -0.18 -0.28 -0.00 -0.00 -0.00 0.04 0.03 0.32 0.00 16 1 -0.01 0.01 -0.05 0.05 0.08 0.07 0.13 -0.17 -0.20 17 1 -0.06 -0.03 -0.18 0.02 -0.00 -0.06 0.13 -0.27 -0.30 18 1 -0.05 -0.11 -0.18 0.03 0.07 0.06 0.10 0.13 0.19 13 14 15 A' A" A' Frequencies -- 914.8714 939.4073 968.2460 Red. masses -- 2.4666 1.1786 1.8218 Frc consts -- 1.2164 0.6128 1.0063 IR Inten -- 0.1887 0.5596 16.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.13 -0.04 0.07 -0.02 0.04 0.01 -0.07 2 6 0.05 0.16 0.00 0.00 0.00 -0.04 0.05 0.10 -0.00 3 6 0.02 -0.02 0.13 0.04 -0.07 -0.02 0.04 0.01 0.07 4 1 -0.05 -0.29 0.31 -0.11 0.31 -0.28 -0.07 -0.20 0.21 5 1 -0.04 -0.13 0.04 -0.04 -0.14 0.43 -0.05 -0.14 0.06 6 1 -0.02 0.03 -0.16 -0.10 0.11 0.12 -0.03 0.10 -0.24 7 6 -0.09 0.09 0.00 -0.00 0.00 0.02 -0.06 -0.10 -0.00 8 6 -0.12 0.00 0.00 -0.00 0.00 -0.01 0.07 -0.08 -0.00 9 6 0.10 -0.16 0.00 0.00 -0.00 -0.00 -0.07 0.13 -0.00 10 1 0.36 -0.14 0.02 -0.01 0.00 0.00 -0.34 0.10 -0.03 11 1 0.36 -0.14 -0.02 0.01 -0.00 0.00 -0.34 0.10 0.03 12 1 -0.06 0.13 -0.00 -0.00 -0.00 0.00 0.07 -0.15 0.00 13 1 -0.16 0.07 -0.00 0.00 -0.00 0.02 0.20 -0.33 0.00 14 1 -0.06 0.17 -0.00 -0.00 0.00 -0.04 -0.16 -0.29 -0.00 15 1 0.01 0.11 -0.00 0.00 0.00 0.36 0.04 0.07 -0.00 16 1 -0.05 -0.29 -0.31 0.11 -0.31 -0.28 -0.07 -0.20 -0.21 17 1 -0.02 0.03 0.16 0.10 -0.11 0.12 -0.03 0.10 0.24 18 1 -0.04 -0.13 -0.04 0.04 0.14 0.43 -0.05 -0.14 -0.06 16 17 18 A" A" A' Frequencies -- 970.6879 1016.1583 1072.7096 Red. masses -- 1.5009 1.1932 1.4162 Frc consts -- 0.8332 0.7259 0.9602 IR Inten -- 0.0548 0.0859 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.05 -0.00 0.01 0.01 0.04 -0.01 0.00 2 6 -0.00 -0.00 -0.11 0.00 -0.00 -0.01 -0.06 0.01 0.00 3 6 -0.07 -0.10 0.05 0.00 -0.01 0.01 0.04 -0.01 -0.00 4 1 0.16 0.10 -0.07 -0.00 0.01 -0.01 -0.09 0.03 -0.03 5 1 0.10 0.15 -0.06 -0.00 -0.02 0.03 -0.05 -0.13 0.16 6 1 0.09 -0.28 0.48 -0.00 -0.01 0.03 -0.07 0.13 -0.11 7 6 0.00 0.00 -0.01 -0.00 0.00 -0.10 0.02 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.12 0.01 0.00 9 6 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.11 -0.04 -0.00 10 1 -0.02 0.02 0.01 0.10 -0.08 -0.03 0.24 0.03 0.05 11 1 0.02 -0.02 0.01 -0.10 0.08 -0.03 0.24 0.03 -0.05 12 1 -0.00 0.00 0.01 -0.00 0.00 -0.05 -0.36 0.42 0.00 13 1 -0.00 0.00 0.07 0.00 -0.00 -0.63 -0.02 0.30 -0.00 14 1 0.00 0.00 -0.07 0.00 0.00 0.74 -0.16 -0.35 -0.00 15 1 -0.00 -0.00 -0.38 0.00 0.00 -0.03 -0.23 -0.25 -0.00 16 1 -0.16 -0.10 -0.07 0.00 -0.01 -0.01 -0.09 0.03 0.03 17 1 -0.09 0.28 0.48 0.00 0.01 0.03 -0.07 0.13 0.11 18 1 -0.10 -0.15 -0.06 0.00 0.02 0.03 -0.05 -0.13 -0.16 19 20 21 A" A" A' Frequencies -- 1075.2421 1127.6976 1194.4221 Red. masses -- 1.4999 2.2319 1.9119 Frc consts -- 1.0217 1.6722 1.6071 IR Inten -- 0.6844 4.6336 3.5391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.02 -0.11 0.05 0.04 -0.01 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.26 -0.15 -0.03 0.00 3 6 -0.00 -0.00 0.00 -0.08 0.02 -0.11 0.05 0.04 0.01 4 1 0.00 -0.00 0.00 0.12 0.23 -0.24 -0.12 -0.09 0.09 5 1 -0.00 -0.00 0.00 0.09 0.28 -0.18 -0.07 -0.14 0.05 6 1 0.00 -0.00 0.00 0.03 -0.11 0.25 -0.04 0.14 -0.21 7 6 0.00 0.00 0.01 -0.00 0.00 -0.07 0.15 -0.03 -0.00 8 6 0.00 0.00 -0.14 0.00 0.00 -0.00 -0.12 0.00 0.00 9 6 -0.00 -0.00 0.15 -0.00 -0.00 0.00 0.09 0.04 -0.00 10 1 0.40 -0.44 -0.18 -0.01 -0.00 -0.00 -0.12 -0.02 -0.05 11 1 -0.40 0.44 -0.18 0.01 0.00 -0.00 -0.12 -0.02 0.05 12 1 -0.00 0.00 -0.31 -0.00 0.00 -0.01 0.28 -0.31 0.00 13 1 -0.00 0.00 0.28 0.00 -0.00 0.14 -0.23 0.23 -0.00 14 1 -0.00 -0.00 0.11 -0.00 -0.00 0.10 0.15 -0.03 0.00 15 1 -0.00 -0.00 -0.01 0.00 0.00 0.46 -0.40 -0.41 -0.00 16 1 -0.00 0.00 0.00 -0.12 -0.23 -0.24 -0.12 -0.09 -0.09 17 1 -0.00 0.00 0.00 -0.03 0.11 0.25 -0.04 0.14 0.21 18 1 0.00 0.00 0.00 -0.09 -0.28 -0.18 -0.07 -0.14 -0.05 22 23 24 A' A' A' Frequencies -- 1199.4419 1306.0020 1346.7883 Red. masses -- 1.8951 1.2055 1.3276 Frc consts -- 1.6064 1.2114 1.4188 IR Inten -- 2.0406 0.6678 7.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.04 0.03 -0.00 0.00 0.05 0.01 -0.01 2 6 -0.04 0.20 0.00 -0.09 -0.00 0.00 -0.09 -0.09 0.00 3 6 0.04 -0.12 -0.04 0.03 -0.00 -0.00 0.05 0.01 0.01 4 1 -0.06 0.26 -0.28 -0.08 -0.00 -0.00 -0.11 0.01 -0.02 5 1 0.03 -0.08 0.41 -0.02 -0.07 0.05 -0.03 -0.11 0.02 6 1 -0.10 0.06 0.25 -0.03 0.07 -0.04 -0.03 0.10 -0.12 7 6 0.02 -0.00 -0.00 0.03 0.03 0.00 -0.05 -0.04 -0.00 8 6 -0.06 -0.02 -0.00 0.04 -0.04 -0.00 0.03 0.02 -0.00 9 6 0.04 0.01 0.00 -0.05 -0.02 0.00 0.04 -0.01 0.00 10 1 -0.08 -0.02 -0.02 0.02 0.02 0.03 -0.11 0.02 0.01 11 1 -0.08 -0.02 0.02 0.02 0.02 -0.03 -0.11 0.02 -0.01 12 1 0.10 -0.11 -0.00 -0.14 0.15 -0.00 -0.01 0.07 -0.00 13 1 -0.04 -0.05 0.00 0.28 -0.52 0.00 -0.15 0.38 0.00 14 1 -0.04 -0.10 0.00 0.34 0.65 -0.00 0.04 0.13 -0.00 15 1 -0.02 0.24 0.00 -0.08 0.02 0.00 0.41 0.70 -0.00 16 1 -0.06 0.26 0.28 -0.08 -0.00 0.00 -0.11 0.01 0.02 17 1 -0.10 0.06 -0.25 -0.03 0.07 0.04 -0.03 0.10 0.12 18 1 0.03 -0.08 -0.41 -0.02 -0.07 -0.05 -0.03 -0.11 -0.02 25 26 27 A" A" A' Frequencies -- 1354.3216 1423.1721 1434.7675 Red. masses -- 1.3295 1.2272 1.2526 Frc consts -- 1.4368 1.4645 1.5192 IR Inten -- 4.9606 2.6156 0.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.03 -0.00 -0.05 -0.08 0.02 0.03 0.04 2 6 -0.00 -0.00 -0.15 -0.00 -0.00 0.02 -0.03 -0.05 -0.00 3 6 -0.05 0.03 0.03 0.00 0.05 -0.08 0.02 0.03 -0.04 4 1 0.06 -0.10 0.12 -0.00 -0.35 0.20 -0.05 -0.16 0.09 5 1 -0.03 0.03 -0.12 -0.14 -0.14 0.36 -0.10 -0.14 0.15 6 1 0.08 -0.13 0.04 0.12 -0.11 0.37 0.08 -0.06 0.14 7 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.03 0.04 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.05 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.04 0.00 10 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.34 -0.19 -0.14 11 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.34 -0.19 0.14 12 1 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.13 -0.31 -0.00 13 1 -0.00 0.00 -0.04 0.00 -0.00 0.01 0.15 -0.30 -0.00 14 1 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.13 -0.27 -0.00 15 1 0.00 0.00 0.91 0.00 0.00 -0.06 0.16 0.25 0.00 16 1 -0.06 0.10 0.12 0.00 0.35 0.20 -0.05 -0.16 -0.09 17 1 -0.08 0.13 0.04 -0.12 0.11 0.37 0.08 -0.06 -0.14 18 1 0.03 -0.03 -0.12 0.14 0.14 0.36 -0.10 -0.14 -0.15 28 29 30 A' A' A" Frequencies -- 1442.1842 1461.6135 1513.6269 Red. masses -- 1.2332 1.4018 1.0446 Frc consts -- 1.5112 1.7645 1.4100 IR Inten -- 0.5074 7.6657 4.0540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.06 -0.01 0.02 0.04 0.01 0.00 -0.00 2 6 0.01 -0.01 -0.00 0.03 0.04 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.05 -0.06 -0.01 0.02 -0.04 -0.01 -0.00 -0.00 4 1 0.01 -0.27 0.16 0.05 -0.17 0.10 0.10 0.00 0.00 5 1 -0.13 -0.13 0.26 -0.03 0.00 0.18 0.01 0.03 0.06 6 1 0.13 -0.12 0.27 0.03 -0.04 0.17 0.00 -0.01 -0.06 7 6 0.01 0.01 0.00 -0.08 -0.06 -0.00 0.00 0.00 0.00 8 6 -0.01 0.00 -0.00 0.08 -0.08 -0.00 -0.00 0.00 -0.02 9 6 0.07 -0.06 -0.00 -0.04 0.07 -0.00 -0.00 -0.00 -0.05 10 1 -0.28 0.18 0.15 0.11 -0.18 -0.18 0.47 0.09 0.05 11 1 -0.28 0.18 -0.15 0.11 -0.18 0.18 -0.47 -0.09 0.05 12 1 -0.14 0.30 0.00 0.09 -0.17 0.00 0.00 -0.00 0.70 13 1 0.00 -0.03 -0.00 -0.20 0.48 0.00 0.00 -0.00 0.03 14 1 -0.03 -0.06 -0.00 0.20 0.47 0.00 -0.00 -0.00 0.01 15 1 -0.01 -0.03 0.00 -0.09 -0.15 -0.00 0.00 0.00 0.01 16 1 0.01 -0.27 -0.16 0.05 -0.17 -0.10 -0.10 -0.00 0.00 17 1 0.13 -0.12 -0.27 0.03 -0.04 -0.17 -0.00 0.01 -0.06 18 1 -0.13 -0.13 -0.26 -0.03 0.00 -0.18 -0.01 -0.03 0.06 31 32 33 A" A" A' Frequencies -- 1518.6495 1520.1175 1521.9173 Red. masses -- 1.0429 1.0504 1.0661 Frc consts -- 1.4171 1.4301 1.4549 IR Inten -- 0.9900 1.3652 4.3035 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.01 0.03 -0.02 0.00 -0.00 0.01 2 6 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.01 -0.00 3 6 -0.04 0.01 0.00 -0.01 -0.03 -0.02 0.00 -0.00 -0.01 4 1 0.48 0.08 -0.02 0.15 -0.21 0.13 -0.01 -0.06 0.03 5 1 -0.05 -0.02 0.29 0.25 0.39 0.19 0.04 0.06 0.03 6 1 0.14 -0.19 -0.32 -0.26 0.30 -0.00 -0.05 0.06 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.03 0.00 10 1 -0.09 -0.02 -0.01 -0.04 -0.01 -0.00 0.22 0.45 0.35 11 1 0.09 0.02 -0.01 0.04 0.01 -0.00 0.22 0.45 -0.35 12 1 -0.00 0.00 -0.13 -0.00 0.00 -0.05 0.18 -0.40 -0.00 13 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.03 0.06 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.07 -0.00 15 1 -0.00 -0.00 -0.06 -0.00 -0.00 0.06 0.01 0.02 0.00 16 1 -0.48 -0.08 -0.02 -0.15 0.21 0.13 -0.01 -0.06 -0.03 17 1 -0.14 0.19 -0.32 0.26 -0.30 -0.00 -0.05 0.06 -0.04 18 1 0.05 0.02 0.29 -0.25 -0.39 0.19 0.04 0.06 -0.03 34 35 36 A' A' A' Frequencies -- 1531.7740 1539.7991 1746.9521 Red. masses -- 1.0498 1.0570 6.2480 Frc consts -- 1.4513 1.4766 11.2345 IR Inten -- 6.9824 6.2613 1.4013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.03 -0.01 0.01 0.00 0.01 0.00 2 6 0.01 -0.03 -0.00 -0.04 -0.02 0.00 0.03 0.08 0.00 3 6 0.01 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 0.01 -0.00 4 1 -0.17 -0.24 0.13 0.47 -0.07 0.06 -0.02 -0.01 0.00 5 1 0.22 0.31 -0.03 0.10 0.21 0.35 -0.02 -0.02 0.01 6 1 -0.28 0.35 0.20 -0.05 0.03 -0.29 0.02 -0.01 0.02 7 6 0.01 0.01 0.00 0.01 0.00 -0.00 -0.06 -0.47 -0.00 8 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.06 0.48 -0.00 9 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.06 -0.00 10 1 -0.04 -0.07 -0.05 -0.00 -0.02 -0.01 0.08 -0.18 -0.09 11 1 -0.04 -0.07 0.05 -0.00 -0.02 0.01 0.08 -0.18 0.09 12 1 -0.04 0.08 0.00 -0.01 0.02 0.00 -0.12 0.21 0.00 13 1 0.02 -0.04 -0.00 0.03 -0.05 0.00 0.35 -0.21 0.00 14 1 -0.03 -0.07 0.00 0.00 -0.02 -0.00 0.34 0.19 0.00 15 1 0.03 -0.00 0.00 0.03 0.08 -0.00 -0.14 -0.19 -0.00 16 1 -0.17 -0.24 -0.13 0.47 -0.07 -0.06 -0.02 -0.01 -0.00 17 1 -0.28 0.35 -0.20 -0.05 0.03 0.29 0.02 -0.01 -0.02 18 1 0.22 0.31 0.03 0.10 0.21 -0.35 -0.02 -0.02 -0.01 37 38 39 A' A" A' Frequencies -- 3033.8885 3037.0460 3041.2797 Red. masses -- 1.0406 1.0350 1.0362 Frc consts -- 5.6435 5.6248 5.6470 IR Inten -- 30.8633 29.0739 26.2704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.03 2 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.02 -0.03 4 1 -0.00 0.01 0.01 -0.02 0.20 0.28 -0.02 0.20 0.28 5 1 0.03 -0.02 0.00 0.39 -0.25 0.01 0.39 -0.25 0.02 6 1 -0.01 -0.01 -0.00 -0.32 -0.25 -0.01 -0.31 -0.24 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.02 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.02 -0.38 0.53 0.00 0.00 -0.00 0.00 0.03 -0.04 11 1 -0.02 -0.38 -0.53 -0.00 -0.00 -0.00 0.00 0.03 0.04 12 1 0.30 0.18 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 13 1 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 15 1 -0.12 0.07 0.00 -0.00 0.00 -0.00 -0.07 0.05 0.00 16 1 -0.00 0.01 -0.01 0.02 -0.20 0.28 -0.02 0.20 -0.28 17 1 -0.01 -0.01 0.00 0.32 0.25 -0.01 -0.31 -0.24 0.00 18 1 0.03 -0.02 -0.00 -0.39 0.25 0.01 0.39 -0.25 -0.02 40 41 42 A' A" A" Frequencies -- 3051.9502 3075.9001 3100.5518 Red. masses -- 1.0826 1.0999 1.1020 Frc consts -- 5.9411 6.1310 6.2419 IR Inten -- 17.5328 25.3310 1.7742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.06 -0.01 0.01 2 6 -0.07 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.06 0.01 0.01 4 1 -0.00 0.07 0.09 0.00 -0.00 -0.00 -0.01 -0.09 -0.13 5 1 -0.08 0.05 -0.00 0.00 -0.00 0.00 0.42 -0.28 0.02 6 1 -0.10 -0.08 -0.00 -0.00 -0.00 0.00 0.35 0.29 0.01 7 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.01 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 10 1 -0.00 -0.07 0.09 -0.02 -0.43 0.56 0.00 0.00 -0.00 11 1 -0.00 -0.07 -0.09 0.02 0.43 0.56 -0.00 -0.00 -0.00 12 1 -0.03 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.79 -0.51 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.07 -0.09 -0.00 0.00 -0.00 0.01 0.09 -0.13 17 1 -0.10 -0.08 0.00 0.00 0.00 0.00 -0.35 -0.29 0.01 18 1 -0.08 0.05 0.00 -0.00 0.00 0.00 -0.42 0.28 0.02 43 44 45 A' A" A' Frequencies -- 3107.0047 3114.3474 3115.3720 Red. masses -- 1.0990 1.1029 1.0963 Frc consts -- 6.2506 6.3027 6.2690 IR Inten -- 47.8133 25.3791 34.6349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.01 0.01 0.05 -0.04 -0.03 -0.04 0.03 2 6 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 3 6 -0.06 0.01 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 -0.03 4 1 -0.00 -0.10 -0.15 -0.03 0.34 0.49 -0.02 0.24 0.35 5 1 0.39 -0.26 0.02 -0.12 0.06 -0.01 0.02 -0.03 -0.00 6 1 0.31 0.26 0.00 0.28 0.21 -0.00 0.31 0.24 -0.00 7 6 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.02 0.00 8 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 9 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 10 1 0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.02 11 1 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.00 0.01 0.02 12 1 -0.09 -0.05 0.00 -0.00 -0.00 -0.00 0.08 0.04 -0.00 13 1 0.14 0.07 -0.00 -0.00 -0.00 -0.00 -0.24 -0.12 -0.00 14 1 -0.28 0.15 0.00 0.00 -0.00 -0.00 0.43 -0.22 -0.00 15 1 0.17 -0.11 0.00 0.00 -0.00 0.00 0.06 -0.04 0.00 16 1 -0.00 -0.10 0.15 0.03 -0.34 0.49 -0.02 0.24 -0.35 17 1 0.31 0.26 -0.00 -0.28 -0.21 -0.00 0.31 0.24 0.00 18 1 0.39 -0.26 -0.02 0.12 -0.06 -0.01 0.02 -0.03 0.00 46 47 48 A' A' A' Frequencies -- 3117.4377 3131.0874 3149.4191 Red. masses -- 1.0915 1.0953 1.0939 Frc consts -- 6.2499 6.3265 6.3930 IR Inten -- 47.6523 7.3340 65.6614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 0.02 -0.22 -0.32 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 5 1 0.18 -0.11 0.02 0.01 -0.00 0.00 0.02 -0.02 0.00 6 1 -0.11 -0.08 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 7 6 -0.05 0.02 0.00 0.03 -0.02 -0.00 -0.03 0.02 -0.00 8 6 0.03 0.01 -0.00 0.02 0.01 0.00 -0.06 -0.04 0.00 9 6 -0.01 -0.01 -0.00 -0.06 -0.05 0.00 -0.03 -0.03 -0.00 10 1 -0.00 0.01 -0.02 -0.00 0.10 -0.16 -0.00 0.07 -0.10 11 1 -0.00 0.01 0.02 -0.00 0.10 0.16 -0.00 0.07 0.10 12 1 0.10 0.05 -0.00 0.72 0.41 -0.00 0.34 0.19 -0.00 13 1 -0.34 -0.17 -0.00 -0.26 -0.14 -0.00 0.73 0.37 -0.00 14 1 0.56 -0.28 0.00 -0.32 0.17 0.00 0.33 -0.17 0.00 15 1 0.14 -0.09 0.00 0.05 -0.03 0.00 0.05 -0.03 -0.00 16 1 0.02 -0.22 0.32 -0.00 -0.00 0.00 -0.00 -0.01 0.01 17 1 -0.11 -0.08 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 18 1 0.18 -0.11 -0.02 0.01 -0.00 -0.00 0.02 -0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 318.530872 921.538324 1006.129165 X 0.137380 0.000000 0.990518 Y 0.990518 -0.000000 -0.137380 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27192 0.09399 0.08609 Rotational constants (GHZ): 5.66583 1.95840 1.79375 Zero-point vibrational energy 435286.2 (Joules/Mol) 104.03589 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.32 197.74 299.06 331.11 347.88 (Kelvin) 371.49 493.95 605.68 720.41 847.74 1083.33 1193.67 1316.30 1351.60 1393.09 1396.60 1462.03 1543.39 1547.03 1622.51 1718.51 1725.73 1879.05 1937.73 1948.57 2047.63 2064.31 2074.98 2102.94 2177.77 2185.00 2187.11 2189.70 2203.88 2215.43 2513.47 4365.09 4369.63 4375.72 4391.08 4425.53 4461.00 4470.29 4480.85 4482.33 4485.30 4504.94 4531.31 Zero-point correction= 0.165792 (Hartree/Particle) Thermal correction to Energy= 0.173790 Thermal correction to Enthalpy= 0.174734 Thermal correction to Gibbs Free Energy= 0.133742 Sum of electronic and zero-point Energies= -235.686539 Sum of electronic and thermal Energies= -235.678541 Sum of electronic and thermal Enthalpies= -235.677597 Sum of electronic and thermal Free Energies= -235.718589 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.055 28.255 86.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 27.182 Vibrational 107.277 22.294 19.893 Vibration 1 0.595 1.979 4.978 Vibration 2 0.614 1.916 2.839 Vibration 3 0.641 1.829 2.062 Vibration 4 0.652 1.795 1.878 Vibration 5 0.658 1.776 1.790 Vibration 6 0.667 1.749 1.674 Vibration 7 0.722 1.589 1.197 Vibration 8 0.783 1.425 0.889 Vibration 9 0.856 1.248 0.656 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.304248D-61 -61.516772 -141.647602 Total V=0 0.552167D+15 14.742070 33.944871 Vib (Bot) 0.515968D-74 -74.287378 -171.053008 Vib (Bot) 1 0.448643D+01 0.651901 1.501058 Vib (Bot) 2 0.148049D+01 0.170404 0.392370 Vib (Bot) 3 0.956348D+00 -0.019384 -0.044634 Vib (Bot) 4 0.855794D+00 -0.067631 -0.155725 Vib (Bot) 5 0.810290D+00 -0.091359 -0.210363 Vib (Bot) 6 0.752920D+00 -0.123251 -0.283797 Vib (Bot) 7 0.539720D+00 -0.267831 -0.616704 Vib (Bot) 8 0.416797D+00 -0.380076 -0.875156 Vib (Bot) 9 0.328032D+00 -0.484083 -1.114643 Vib (Bot) 10 0.256234D+00 -0.591364 -1.361665 Vib (V=0) 0.936407D+02 1.971465 4.539465 Vib (V=0) 1 0.501421D+01 0.700203 1.612276 Vib (V=0) 2 0.206264D+01 0.314423 0.723986 Vib (V=0) 3 0.157917D+01 0.198428 0.456897 Vib (V=0) 4 0.149115D+01 0.173522 0.399549 Vib (V=0) 5 0.145214D+01 0.162008 0.373038 Vib (V=0) 6 0.140382D+01 0.147311 0.339196 Vib (V=0) 7 0.123573D+01 0.091923 0.211662 Vib (V=0) 8 0.115094D+01 0.061052 0.140577 Vib (V=0) 9 0.109800D+01 0.040603 0.093491 Vib (V=0) 10 0.106183D+01 0.026056 0.059996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.194538D+06 5.289005 12.178384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533838 -0.000196012 0.000074233 2 6 0.000134100 0.000082976 -0.000092695 3 6 -0.000258076 -0.000196012 0.000473171 4 1 0.000026926 0.000010593 -0.000244819 5 1 0.000044357 -0.000015311 -0.000051559 6 1 0.000129171 0.000176694 -0.000113689 7 6 0.000005272 -0.000033070 -0.000003644 8 6 -0.000010127 0.000013745 0.000007000 9 6 0.000010028 -0.000019037 -0.000006932 10 1 -0.000080100 0.000003615 -0.000145849 11 1 0.000108137 0.000003615 0.000126468 12 1 -0.000023202 0.000019999 0.000016038 13 1 0.000003104 -0.000004340 -0.000002146 14 1 -0.000007858 -0.000008785 0.000005431 15 1 -0.000002339 -0.000010645 0.000001617 16 1 0.000238540 0.000010593 0.000061317 17 1 0.000151998 0.000176694 -0.000080666 18 1 0.000063907 -0.000015311 -0.000023277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533838 RMS 0.000136295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000244657 RMS 0.000064029 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 --- 0.00139 0.00164 0.00252 0.00308 0.01500 Eigenvalues --- 0.02133 0.02877 0.03911 0.04438 0.04573 Eigenvalues --- 0.04742 0.04827 0.04839 0.05060 0.05878 Eigenvalues --- 0.06112 0.11454 0.11925 0.11966 0.12343 Eigenvalues --- 0.12526 0.12731 0.13347 0.14547 0.14723 Eigenvalues --- 0.14879 0.15401 0.16956 0.17407 0.19106 Eigenvalues --- 0.23520 0.27599 0.28189 0.31195 0.31826 Eigenvalues --- 0.32950 0.33372 0.33384 0.33550 0.33602 Eigenvalues --- 0.33826 0.34191 0.34476 0.34561 0.34702 Eigenvalues --- 0.34936 0.35282 0.63787 Angle between quadratic step and forces= 43.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028567 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91211 -0.00003 0.00000 -0.00022 -0.00022 2.91189 R2 2.07086 -0.00024 0.00000 -0.00078 -0.00078 2.07008 R3 2.07198 0.00024 0.00000 0.00079 0.00079 2.07277 R4 2.07415 0.00005 0.00000 0.00016 0.00016 2.07431 R5 2.91211 -0.00003 0.00000 -0.00022 -0.00022 2.91189 R6 2.85306 0.00002 0.00000 0.00017 0.00017 2.85323 R7 2.07303 -0.00001 0.00000 -0.00001 -0.00001 2.07302 R8 2.07086 -0.00024 0.00000 -0.00078 -0.00078 2.07008 R9 2.07415 0.00005 0.00000 0.00016 0.00016 2.07431 R10 2.07198 0.00024 0.00000 0.00079 0.00079 2.07277 R11 2.52932 -0.00001 0.00000 -0.00001 -0.00001 2.52931 R12 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R13 2.84204 -0.00001 0.00000 0.00004 0.00004 2.84207 R14 2.06170 0.00000 0.00000 0.00002 0.00002 2.06171 R15 2.07575 0.00012 0.00000 0.00032 0.00032 2.07607 R16 2.07575 0.00012 0.00000 0.00032 0.00032 2.07607 R17 2.06623 0.00000 0.00000 0.00005 0.00005 2.06627 A1 1.94047 0.00005 0.00000 0.00054 0.00054 1.94101 A2 1.93723 -0.00003 0.00000 -0.00033 -0.00033 1.93691 A3 1.93530 0.00000 0.00000 0.00004 0.00004 1.93534 A4 1.88899 -0.00001 0.00000 -0.00002 -0.00002 1.88898 A5 1.87963 -0.00000 0.00000 0.00041 0.00041 1.88003 A6 1.87988 -0.00002 0.00000 -0.00066 -0.00066 1.87921 A7 1.93195 0.00006 0.00000 0.00043 0.00043 1.93238 A8 1.92850 -0.00002 0.00000 -0.00014 -0.00014 1.92835 A9 1.88200 -0.00001 0.00000 0.00003 0.00003 1.88203 A10 1.92850 -0.00002 0.00000 -0.00014 -0.00014 1.92835 A11 1.88200 -0.00001 0.00000 0.00003 0.00003 1.88203 A12 1.90960 0.00001 0.00000 -0.00020 -0.00020 1.90940 A13 1.94047 0.00005 0.00000 0.00054 0.00054 1.94101 A14 1.93530 0.00000 0.00000 0.00004 0.00004 1.93534 A15 1.93723 -0.00003 0.00000 -0.00033 -0.00033 1.93691 A16 1.87963 -0.00000 0.00000 0.00041 0.00041 1.88003 A17 1.88899 -0.00001 0.00000 -0.00002 -0.00002 1.88898 A18 1.87988 -0.00002 0.00000 -0.00066 -0.00066 1.87921 A19 2.24450 -0.00002 0.00000 -0.00012 -0.00012 2.24438 A20 1.99005 0.00002 0.00000 0.00014 0.00014 1.99019 A21 2.04864 -0.00000 0.00000 -0.00003 -0.00003 2.04861 A22 2.23636 0.00001 0.00000 0.00014 0.00014 2.23650 A23 2.04660 -0.00001 0.00000 -0.00007 -0.00007 2.04654 A24 2.00023 -0.00000 0.00000 -0.00008 -0.00008 2.00015 A25 1.93409 -0.00006 0.00000 -0.00033 -0.00033 1.93376 A26 1.93409 -0.00006 0.00000 -0.00033 -0.00033 1.93376 A27 1.97218 0.00005 0.00000 0.00015 0.00015 1.97233 A28 1.85643 0.00012 0.00000 0.00130 0.00130 1.85773 A29 1.88110 -0.00002 0.00000 -0.00036 -0.00036 1.88074 A30 1.88110 -0.00002 0.00000 -0.00036 -0.00036 1.88074 D1 -3.09808 0.00000 0.00000 0.00029 0.00029 -3.09778 D2 1.04300 0.00001 0.00000 0.00028 0.00028 1.04328 D3 -1.04328 0.00002 0.00000 0.00058 0.00058 -1.04269 D4 -0.99432 0.00001 0.00000 0.00041 0.00041 -0.99391 D5 -3.13644 0.00002 0.00000 0.00040 0.00040 -3.13604 D6 1.06048 0.00002 0.00000 0.00071 0.00071 1.06118 D7 1.09448 -0.00003 0.00000 -0.00061 -0.00061 1.09388 D8 -1.04763 -0.00003 0.00000 -0.00062 -0.00062 -1.04825 D9 -3.13390 -0.00002 0.00000 -0.00031 -0.00031 -3.13422 D10 3.09808 -0.00000 0.00000 -0.00029 -0.00029 3.09778 D11 -1.09448 0.00003 0.00000 0.00061 0.00061 -1.09388 D12 0.99432 -0.00001 0.00000 -0.00041 -0.00041 0.99391 D13 -1.04300 -0.00001 0.00000 -0.00028 -0.00028 -1.04328 D14 1.04763 0.00003 0.00000 0.00062 0.00062 1.04825 D15 3.13644 -0.00002 0.00000 -0.00040 -0.00040 3.13604 D16 1.04328 -0.00002 0.00000 -0.00058 -0.00058 1.04269 D17 3.13390 0.00002 0.00000 0.00031 0.00031 3.13422 D18 -1.06048 -0.00002 0.00000 -0.00071 -0.00071 -1.06118 D19 -2.06953 0.00002 0.00000 0.00017 0.00017 -2.06936 D20 1.07206 0.00002 0.00000 0.00017 0.00017 1.07224 D21 2.06953 -0.00002 0.00000 -0.00017 -0.00017 2.06936 D22 -1.07206 -0.00002 0.00000 -0.00017 -0.00017 -1.07224 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.11324 -0.00004 0.00000 -0.00060 -0.00060 2.11264 D30 -2.11324 0.00004 0.00000 0.00060 0.00060 -2.11264 D31 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D32 -1.02836 -0.00004 0.00000 -0.00060 -0.00060 -1.02895 D33 1.02836 0.00004 0.00000 0.00060 0.00060 1.02895 D34 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-7.596291D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0959 -DE/DX = -0.0002 ! ! R3 R(1,17) 1.0964 -DE/DX = 0.0002 ! ! R4 R(1,18) 1.0976 -DE/DX = 0.0 ! ! R5 R(2,3) 1.541 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5098 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = -0.0002 ! ! R9 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0964 -DE/DX = 0.0002 ! ! R11 R(7,8) 1.3385 -DE/DX = 0.0 ! ! R12 R(7,14) 1.0927 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5039 -DE/DX = 0.0 ! ! R14 R(8,13) 1.091 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0984 -DE/DX = 0.0001 ! ! R16 R(9,11) 1.0984 -DE/DX = 0.0001 ! ! R17 R(9,12) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.1806 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 110.9952 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.8846 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.2313 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.6947 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.7089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6924 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 110.4948 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.8305 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.4948 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.8305 -DE/DX = 0.0 ! ! A12 A(7,2,15) 109.4121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1806 -DE/DX = 0.0001 ! ! A14 A(2,3,5) 110.8846 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.9952 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6947 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.2313 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.7089 -DE/DX = 0.0 ! ! A19 A(2,7,8) 128.6002 -DE/DX = 0.0 ! ! A20 A(2,7,14) 114.0215 -DE/DX = 0.0 ! ! A21 A(8,7,14) 117.3783 -DE/DX = 0.0 ! ! A22 A(7,8,9) 128.1338 -DE/DX = 0.0 ! ! A23 A(7,8,13) 117.2616 -DE/DX = 0.0 ! ! A24 A(9,8,13) 114.6046 -DE/DX = 0.0 ! ! A25 A(8,9,10) 110.8152 -DE/DX = -0.0001 ! ! A26 A(8,9,11) 110.8152 -DE/DX = -0.0001 ! ! A27 A(8,9,12) 112.9977 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.3658 -DE/DX = 0.0001 ! ! A29 A(10,9,12) 107.779 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.779 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -177.5067 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 59.7592 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) -59.7754 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -56.9705 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) -179.7046 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 60.7608 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 62.7092 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) -60.0248 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -179.5595 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.5067 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.7092 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 56.9705 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -59.7592 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 60.0248 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) 179.7046 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) 59.7754 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 179.5595 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) -60.7608 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -118.5754 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) 61.4246 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 118.5754 -DE/DX = 0.0 ! ! D22 D(3,2,7,14) -61.4246 -DE/DX = 0.0 ! ! D23 D(15,2,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(15,2,7,14) 180.0 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(2,7,8,13) -180.0 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(14,7,8,13) 0.0 -DE/DX = 0.0 ! ! D29 D(7,8,9,10) 121.0795 -DE/DX = 0.0 ! ! D30 D(7,8,9,11) -121.0795 -DE/DX = 0.0 ! ! D31 D(7,8,9,12) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,10) -58.9205 -DE/DX = 0.0 ! ! D33 D(13,8,9,11) 58.9205 -DE/DX = 0.0 ! ! D34 D(13,8,9,12) 180.0 -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 0.934624D-01 0.237558D+00 0.792407D+00 x -0.375957D-01 -0.955588D-01 -0.318750D+00 y 0.815256D-01 0.207217D+00 0.691203D+00 z 0.259877D-01 0.660541D-01 0.220333D+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 0.649006D+02 0.961728D+01 0.107007D+02 aniso 0.300128D+02 0.444744D+01 0.494844D+01 xx 0.739850D+02 0.109634D+02 0.121985D+02 yx 0.200868D+01 0.297656D+00 0.331187D+00 yy 0.581236D+02 0.861303D+01 0.958329D+01 zx -0.150799D+02 -0.223461D+01 -0.248634D+01 zy -0.138848D+01 -0.205752D+00 -0.228930D+00 zz 0.625932D+02 0.927535D+01 0.103202D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 1.17141034 -2.54018190 0.80972638 6 3.96467549 -2.68983508 0.00000000 1 4.83600712 -4.45563709 0.64123162 1 4.14095156 -2.61348238 -2.06523099 1 5.05062886 -1.10901877 0.78411270 6 -0.30610915 -4.71796796 -0.29215429 6 -1.55192174 -6.55423022 0.92174582 6 -1.81398022 -6.94049063 3.72519036 1 -3.81182984 -6.92538905 4.28829919 1 -1.06156959 -8.79130380 4.28829919 1 -0.83506875 -5.49762660 4.83387010 1 -2.51088627 -7.96769352 -0.23285499 1 -0.33246450 -4.75681435 -2.35652074 1 1.10427566 -2.63913489 2.87930665 1 -1.96280915 0.15702152 0.64123162 1 1.06753497 1.59331228 0.78411270 1 0.00579740 0.19201401 -2.06523099 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.934624D-01 0.237558D+00 0.792407D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.934624D-01 0.237558D+00 0.792407D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.649006D+02 0.961728D+01 0.107007D+02 aniso 0.300128D+02 0.444744D+01 0.494844D+01 xx 0.610068D+02 0.904028D+01 0.100587D+02 yx 0.130261D+02 0.193026D+01 0.214771D+01 yy 0.713690D+02 0.105758D+02 0.117672D+02 zx -0.557946D+01 -0.826790D+00 -0.919928D+00 zy -0.822383D+01 -0.121865D+01 -0.135593D+01 zz 0.623259D+02 0.923574D+01 0.102761D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 cis 3-methyl-2-pentene Cs\\0,1\C,0.,0.,0.\C,-0.0000000002,0., 1.5410221068\C,1.4416122151,0.0000000034,2.0855433225\H,1.4512912082,0 .0444518257,3.1804495504\H,1.9737897468,-0.9113343838,1.7839436363\H,2 .0062723112,0.8582204267,1.7023863505\C,-0.7647214811,-1.1896202306,2. 0696286431\C,-1.8656821453,-1.2034990877,2.8306573519\C,-2.6396696223, -0.0302366198,3.3656689171\H,-3.6807082006,-0.0573267039,3.0162836707\ H,-2.6806745845,-0.0573267015,4.4630065886\H,-2.2136127685,0.932709430 3,3.0711611208\H,-2.2684735868,-2.1784482233,3.1090831508\H,-0.3431165 261,-2.1546625385,1.7781981831\H,-0.4859437288,0.9243586382,1.87692613 92\H,-1.0208547748,0.0444518198,-0.3959404752\H,0.5579629049,0.8582204 233,-0.3928456263\H,0.4701890695,-0.9113343874,-0.3912768005\\Version= ES64L-G16RevC.01\State=1-A'\HF=-235.8523308\RMSD=1.479e-09\RMSF=1.363e -04\ZeroPoint=0.1657917\Thermal=0.1737901\ETot=-235.6785408\HTot=-235. 6775966\GTot=-235.7185893\Dipole=-0.0375957,0.0815256,0.0259877\Dipole Deriv=0.0433077,-0.0198497,-0.0046304,-0.0736316,0.1194422,0.068532,-0 .0370974,-0.0094028,0.0697581,0.1277923,0.0019577,0.054389,0.039428,0. 0714321,-0.0272542,0.054389,-0.0013533,0.1688796,0.080249,0.0017823,-0 .023144,-0.0901289,0.1194422,0.0446659,0.009323,0.0218917,0.0328168,0. 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THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 7 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 09:13:02 2021.