Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199535/Gau-591794.inp" -scrdir="/scratch/webmo-1704971/199535/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 591795. 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 16-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C5H11Cl Conformation B ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 2 B10 1 A9 8 D8 0 H 2 B11 1 A10 8 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 Cl 3 B16 4 A15 5 D14 0 Variables: B1 1.53096 B2 1.5392 B3 1.5288 B4 1.09791 B5 1.09252 B6 1.09386 B7 1.09551 B8 1.09416 B9 1.09526 B10 1.10033 B11 1.0965 B12 1.52966 B13 1.09403 B14 1.09764 B15 1.0938 B16 1.86709 A1 116.92618 A2 113.2751 A3 109.27865 A4 111.8537 A5 110.76114 A6 109.92014 A7 111.17064 A8 112.07395 A9 109.31904 A10 109.53023 A11 111.20179 A12 111.18044 A13 109.38593 A14 111.09861 A15 107.01177 D1 -54.99977 D2 -59.4973 D3 60.50295 D4 -178.68218 D5 -177.71382 D6 -58.23516 D7 62.94285 D8 61.60754 D9 -54.50974 D10 65.72148 D11 177.72907 D12 -62.68197 D13 56.82307 D14 -178.44907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 estimate D2E/DX2 ! ! R2 R(1,8) 1.0955 estimate D2E/DX2 ! ! R3 R(1,9) 1.0942 estimate D2E/DX2 ! ! R4 R(1,10) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.5392 estimate D2E/DX2 ! ! R6 R(2,11) 1.1003 estimate D2E/DX2 ! ! R7 R(2,12) 1.0965 estimate D2E/DX2 ! ! R8 R(3,4) 1.5288 estimate D2E/DX2 ! ! R9 R(3,13) 1.5297 estimate D2E/DX2 ! ! R10 R(3,17) 1.8671 estimate D2E/DX2 ! ! R11 R(4,5) 1.0979 estimate D2E/DX2 ! ! R12 R(4,6) 1.0925 estimate D2E/DX2 ! ! R13 R(4,7) 1.0939 estimate D2E/DX2 ! ! R14 R(13,14) 1.094 estimate D2E/DX2 ! ! R15 R(13,15) 1.0976 estimate D2E/DX2 ! ! R16 R(13,16) 1.0938 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.9201 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.1706 estimate D2E/DX2 ! ! A3 A(2,1,10) 112.0739 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.9619 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.3922 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.1588 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.9262 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.319 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.5302 estimate D2E/DX2 ! ! A10 A(3,2,11) 106.2292 estimate D2E/DX2 ! ! A11 A(3,2,12) 107.9855 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.3153 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.2751 estimate D2E/DX2 ! ! A14 A(2,3,13) 110.5486 estimate D2E/DX2 ! ! A15 A(2,3,17) 108.036 estimate D2E/DX2 ! ! A16 A(4,3,13) 111.2018 estimate D2E/DX2 ! ! A17 A(4,3,17) 107.0118 estimate D2E/DX2 ! ! A18 A(13,3,17) 106.4167 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.2787 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.8537 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.7611 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.3699 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.262 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.2179 estimate D2E/DX2 ! ! A25 A(3,13,14) 111.1804 estimate D2E/DX2 ! ! A26 A(3,13,15) 109.3859 estimate D2E/DX2 ! ! A27 A(3,13,16) 111.0986 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.3238 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.4675 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.2973 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -177.7138 estimate D2E/DX2 ! ! D2 D(8,1,2,11) 61.6075 estimate D2E/DX2 ! ! D3 D(8,1,2,12) -54.5097 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -58.2352 estimate D2E/DX2 ! ! D5 D(9,1,2,11) -178.9138 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 64.9689 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 62.9429 estimate D2E/DX2 ! ! D8 D(10,1,2,11) -57.7358 estimate D2E/DX2 ! ! D9 D(10,1,2,12) -173.8531 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -54.9998 estimate D2E/DX2 ! ! D11 D(1,2,3,13) 179.4309 estimate D2E/DX2 ! ! D12 D(1,2,3,17) 63.3602 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 67.2963 estimate D2E/DX2 ! ! D14 D(11,2,3,13) -58.2731 estimate D2E/DX2 ! ! D15 D(11,2,3,17) -174.3438 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -178.9935 estimate D2E/DX2 ! ! D17 D(12,2,3,13) 55.4371 estimate D2E/DX2 ! ! D18 D(12,2,3,17) -60.6335 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -59.4973 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 60.503 estimate D2E/DX2 ! ! D21 D(2,3,4,7) -178.6822 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 65.7215 estimate D2E/DX2 ! ! D23 D(13,3,4,6) -174.2783 estimate D2E/DX2 ! ! D24 D(13,3,4,7) -53.4634 estimate D2E/DX2 ! ! D25 D(17,3,4,5) -178.4491 estimate D2E/DX2 ! ! D26 D(17,3,4,6) -58.4488 estimate D2E/DX2 ! ! D27 D(17,3,4,7) 62.3661 estimate D2E/DX2 ! ! D28 D(2,3,13,14) -55.5411 estimate D2E/DX2 ! ! D29 D(2,3,13,15) 64.0479 estimate D2E/DX2 ! ! D30 D(2,3,13,16) -176.4471 estimate D2E/DX2 ! ! D31 D(4,3,13,14) 177.7291 estimate D2E/DX2 ! ! D32 D(4,3,13,15) -62.682 estimate D2E/DX2 ! ! D33 D(4,3,13,16) 56.8231 estimate D2E/DX2 ! ! D34 D(17,3,13,14) 61.5334 estimate D2E/DX2 ! ! D35 D(17,3,13,15) -178.8776 estimate D2E/DX2 ! ! D36 D(17,3,13,16) -59.3726 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= 92 maximum allowed number of steps= 102. 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 1.530965 3 6 0 1.372338 0.000000 2.227980 4 6 0 2.275725 -1.150402 1.783342 5 1 0 1.781856 -2.105598 2.004937 6 1 0 2.485744 -1.111802 0.711889 7 1 0 3.228677 -1.124680 2.319759 8 1 0 -1.029142 0.041086 -0.373250 9 1 0 0.537129 0.867488 -0.395153 10 1 0 0.461694 -0.903895 -0.411604 11 1 0 -0.529799 -0.893042 1.894984 12 1 0 -0.565923 0.864687 1.897531 13 6 0 1.202456 0.014227 3.748116 14 1 0 0.588712 0.861005 4.069361 15 1 0 0.707496 -0.911760 4.068093 16 1 0 2.171216 0.077575 4.251994 17 17 0 2.248224 1.586884 1.780024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530965 0.000000 3 C 2.616717 1.539202 0.000000 4 C 3.111697 2.562429 1.528802 0.000000 5 H 3.410033 2.798786 2.156617 1.097912 0.000000 6 H 2.814571 2.843574 2.185019 1.092524 1.776250 7 H 4.131652 3.508769 2.172400 1.093857 1.776121 8 H 1.095507 2.164915 3.540507 4.122218 4.262128 9 H 1.094161 2.179672 2.886336 3.440994 4.018584 10 H 1.095264 2.191748 2.934911 2.858192 3.004428 11 H 2.160828 1.100328 2.127566 2.819515 2.612687 12 H 2.160689 1.096505 2.147961 3.485482 3.787637 13 C 3.936302 2.522273 1.529665 2.523609 2.805002 14 H 4.200906 2.744333 2.178551 3.481042 3.806071 15 H 4.228621 2.787270 2.158549 2.781435 2.614596 16 H 4.774898 3.481982 2.177351 2.759184 3.157074 17 Cl 3.277377 2.763104 1.867094 2.737426 3.728607 6 7 8 9 10 6 H 0.000000 7 H 1.771261 0.000000 8 H 3.855009 5.171106 0.000000 9 H 2.990022 4.310906 1.771051 0.000000 10 H 2.324272 3.894264 1.765517 1.773065 0.000000 11 H 3.246701 3.789490 2.503363 3.079371 2.510682 12 H 3.824255 4.305212 2.459540 2.544235 3.084798 13 C 3.483309 2.728165 4.686833 4.282217 4.323765 14 H 4.331664 3.738110 4.798595 4.464816 4.817681 15 H 3.803457 3.075445 4.863060 4.807838 4.486442 16 H 3.747785 2.509417 5.624634 4.989006 5.063091 17 Cl 2.912084 2.933459 4.215117 2.859506 3.768143 11 12 13 14 15 11 H 0.000000 12 H 1.758102 0.000000 13 C 2.694057 2.697241 0.000000 14 H 3.009263 2.459683 1.094035 0.000000 15 H 2.500730 3.080373 1.097644 1.776740 0.000000 16 H 3.713903 3.695263 1.093802 1.775228 1.776254 17 Cl 3.725676 2.907714 2.727684 2.919237 3.721871 16 17 16 H 0.000000 17 Cl 2.897340 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259540 0.283717 -0.030232 2 6 0 1.106924 -0.473322 -0.695230 3 6 0 -0.263974 -0.407713 0.001531 4 6 0 -0.221289 -0.856676 1.462300 5 1 0 0.136357 -1.893486 1.512560 6 1 0 0.446995 -0.232569 2.060209 7 1 0 -1.218623 -0.816040 1.909734 8 1 0 3.165621 0.194145 -0.639437 9 1 0 2.026087 1.347698 0.072884 10 1 0 2.492919 -0.112442 0.963849 11 1 0 1.365183 -1.540572 -0.765942 12 1 0 0.980746 -0.118053 -1.724883 13 6 0 -1.306970 -1.198572 -0.790034 14 1 0 -1.365418 -0.849807 -1.825340 15 1 0 -1.029447 -2.260518 -0.798782 16 1 0 -2.298217 -1.106412 -0.336893 17 17 0 -0.832212 1.370791 -0.006939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9864921 2.3513952 1.8885478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3094825775 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 2.01D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. 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) = -657.463433907 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0033 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52527 -10.24705 -10.18186 -10.17418 -10.17394 Alpha occ. eigenvalues -- -10.16387 -9.43993 -7.20387 -7.19500 -7.19493 Alpha occ. eigenvalues -- -0.86728 -0.77414 -0.74481 -0.70543 -0.64101 Alpha occ. eigenvalues -- -0.54962 -0.47844 -0.46969 -0.44882 -0.43336 Alpha occ. eigenvalues -- -0.40893 -0.39701 -0.37782 -0.36984 -0.35198 Alpha occ. eigenvalues -- -0.34540 -0.34324 -0.29286 -0.29164 Alpha virt. eigenvalues -- -0.00495 0.00593 0.01770 0.02357 0.03236 Alpha virt. eigenvalues -- 0.04502 0.05113 0.05661 0.06112 0.06409 Alpha virt. eigenvalues -- 0.07922 0.08875 0.09433 0.09696 0.10168 Alpha virt. eigenvalues -- 0.10778 0.11487 0.12585 0.12796 0.14103 Alpha virt. eigenvalues -- 0.15176 0.15374 0.16754 0.17097 0.18730 Alpha virt. eigenvalues -- 0.19282 0.19686 0.20450 0.21685 0.22255 Alpha virt. eigenvalues -- 0.23131 0.24080 0.24703 0.24965 0.25345 Alpha virt. eigenvalues -- 0.25541 0.27204 0.29549 0.30126 0.35652 Alpha virt. eigenvalues -- 0.37631 0.38009 0.40892 0.41182 0.41922 Alpha virt. eigenvalues -- 0.42806 0.44142 0.45117 0.46317 0.47859 Alpha virt. eigenvalues -- 0.48495 0.49392 0.50337 0.50946 0.51703 Alpha virt. eigenvalues -- 0.53623 0.55811 0.56648 0.57345 0.57987 Alpha virt. eigenvalues -- 0.59485 0.60543 0.61249 0.62659 0.63383 Alpha virt. eigenvalues -- 0.63696 0.65220 0.66805 0.68570 0.70973 Alpha virt. eigenvalues -- 0.72635 0.74117 0.74777 0.76275 0.79293 Alpha virt. eigenvalues -- 0.81659 0.82099 0.86899 0.88302 0.88964 Alpha virt. eigenvalues -- 0.91025 0.95759 0.98642 0.99534 1.05102 Alpha virt. eigenvalues -- 1.06853 1.08335 1.09603 1.10052 1.12914 Alpha virt. eigenvalues -- 1.17783 1.18853 1.21569 1.22853 1.24073 Alpha virt. eigenvalues -- 1.27369 1.28465 1.30362 1.31191 1.33966 Alpha virt. eigenvalues -- 1.38242 1.42381 1.43111 1.46393 1.47497 Alpha virt. eigenvalues -- 1.49601 1.49765 1.50836 1.70189 1.72802 Alpha virt. eigenvalues -- 1.76870 1.79312 1.80565 1.84572 1.85895 Alpha virt. eigenvalues -- 1.91751 1.93713 1.97848 2.04005 2.11877 Alpha virt. eigenvalues -- 2.15479 2.17610 2.19810 2.22105 2.23781 Alpha virt. eigenvalues -- 2.27750 2.28313 2.29962 2.32182 2.33436 Alpha virt. eigenvalues -- 2.34730 2.36024 2.36659 2.37572 2.38428 Alpha virt. eigenvalues -- 2.39968 2.41375 2.41793 2.44118 2.46350 Alpha virt. eigenvalues -- 2.48802 2.49463 2.52852 2.55794 2.59359 Alpha virt. eigenvalues -- 2.64320 2.67202 2.68587 2.69634 2.72666 Alpha virt. eigenvalues -- 2.74324 2.76396 2.81345 2.83211 2.85180 Alpha virt. eigenvalues -- 2.87685 2.89454 2.98945 3.13530 3.14581 Alpha virt. eigenvalues -- 3.20161 3.20845 3.22409 3.25006 3.28725 Alpha virt. eigenvalues -- 3.30814 3.33311 3.38341 3.40411 3.45245 Alpha virt. eigenvalues -- 3.47241 3.51769 3.53876 3.54730 3.55964 Alpha virt. eigenvalues -- 3.57835 3.59895 3.62073 3.63586 3.65225 Alpha virt. eigenvalues -- 3.72709 3.73972 3.77157 3.79286 3.83695 Alpha virt. eigenvalues -- 3.91298 4.04201 4.18726 4.20002 4.22646 Alpha virt. eigenvalues -- 4.22978 4.24968 4.27025 4.33575 4.41135 Alpha virt. eigenvalues -- 4.49163 4.53955 9.88253 23.66694 23.90875 Alpha virt. eigenvalues -- 23.96376 24.00378 24.06205 26.07438 26.15873 Alpha virt. eigenvalues -- 27.31269 215.88584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290265 -0.030750 0.094058 0.036934 -0.001150 0.006105 2 C -0.030750 5.637467 -0.354849 -0.051952 -0.013212 -0.019590 3 C 0.094058 -0.354849 6.542623 -0.041449 -0.030706 -0.024647 4 C 0.036934 -0.051952 -0.041449 5.375307 0.409181 0.415078 5 H -0.001150 -0.013212 -0.030706 0.409181 0.555803 -0.028564 6 H 0.006105 -0.019590 -0.024647 0.415078 -0.028564 0.540100 7 H -0.001080 0.024632 -0.024449 0.395991 -0.027993 -0.025414 8 H 0.395495 -0.032942 0.013100 0.001539 -0.000020 0.000074 9 H 0.443516 -0.055306 -0.003062 -0.008111 0.000073 0.000162 10 H 0.425643 -0.040819 -0.021987 0.007309 0.000154 -0.001410 11 H -0.022000 0.406884 -0.037357 -0.020586 0.000027 0.000459 12 H -0.023038 0.410267 -0.050826 0.026250 0.000163 -0.000210 13 C -0.126684 0.268544 -0.270589 -0.071364 -0.015187 0.013218 14 H -0.000644 -0.009575 -0.024872 0.021534 0.000013 -0.000382 15 H 0.002413 -0.018258 -0.047503 -0.016715 0.000761 0.000128 16 H -0.001192 0.020942 -0.024338 -0.009093 0.000621 -0.000114 17 Cl 0.080834 0.038807 -0.713190 0.167419 0.021885 -0.006438 7 8 9 10 11 12 1 C -0.001080 0.395495 0.443516 0.425643 -0.022000 -0.023038 2 C 0.024632 -0.032942 -0.055306 -0.040819 0.406884 0.410267 3 C -0.024449 0.013100 -0.003062 -0.021987 -0.037357 -0.050826 4 C 0.395991 0.001539 -0.008111 0.007309 -0.020586 0.026250 5 H -0.027993 -0.000020 0.000073 0.000154 0.000027 0.000163 6 H -0.025414 0.000074 0.000162 -0.001410 0.000459 -0.000210 7 H 0.537230 0.000008 -0.000072 0.000096 -0.000032 -0.000252 8 H 0.000008 0.569895 -0.026844 -0.030266 -0.004946 -0.006543 9 H -0.000072 -0.026844 0.534936 -0.032396 0.006830 -0.004601 10 H 0.000096 -0.030266 -0.032396 0.580162 -0.007267 0.007383 11 H -0.000032 -0.004946 0.006830 -0.007267 0.592372 -0.035726 12 H -0.000252 -0.006543 -0.004601 0.007383 -0.035726 0.580357 13 C -0.002289 0.002134 -0.001718 0.000793 -0.013660 -0.013964 14 H -0.000070 -0.000039 0.000051 0.000020 0.000478 0.003203 15 H 0.000643 -0.000008 0.000018 0.000046 0.002090 0.000903 16 H 0.001793 0.000014 0.000003 -0.000002 0.000056 -0.000095 17 Cl -0.009748 -0.000745 0.001615 -0.000766 0.023246 -0.001878 13 14 15 16 17 1 C -0.126684 -0.000644 0.002413 -0.001192 0.080834 2 C 0.268544 -0.009575 -0.018258 0.020942 0.038807 3 C -0.270589 -0.024872 -0.047503 -0.024338 -0.713190 4 C -0.071364 0.021534 -0.016715 -0.009093 0.167419 5 H -0.015187 0.000013 0.000761 0.000621 0.021885 6 H 0.013218 -0.000382 0.000128 -0.000114 -0.006438 7 H -0.002289 -0.000070 0.000643 0.001793 -0.009748 8 H 0.002134 -0.000039 -0.000008 0.000014 -0.000745 9 H -0.001718 0.000051 0.000018 0.000003 0.001615 10 H 0.000793 0.000020 0.000046 -0.000002 -0.000766 11 H -0.013660 0.000478 0.002090 0.000056 0.023246 12 H -0.013964 0.003203 0.000903 -0.000095 -0.001878 13 C 5.500353 0.406470 0.414206 0.407569 0.135168 14 H 0.406470 0.537995 -0.027355 -0.026004 -0.013841 15 H 0.414206 -0.027355 0.558682 -0.028305 0.028873 16 H 0.407569 -0.026004 -0.028305 0.533971 -0.012243 17 Cl 0.135168 -0.013841 0.028873 -0.012243 17.647220 Mulliken charges: 1 1 C -0.568725 2 C -0.180289 3 C 1.020041 4 C -0.637271 5 H 0.128151 6 H 0.131444 7 H 0.131007 8 H 0.120094 9 H 0.144905 10 H 0.113305 11 H 0.109133 12 H 0.108607 13 C -0.633001 14 H 0.133020 15 H 0.129380 16 H 0.136417 17 Cl -0.386217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.190422 2 C 0.037451 3 C 1.020041 4 C -0.246669 13 C -0.234184 17 Cl -0.386217 Electronic spatial extent (au): = 804.8224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8345 Y= -2.2493 Z= -0.0085 Tot= 2.3991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1343 YY= -48.2363 ZZ= -46.4286 XY= 1.5088 XZ= -0.2556 YZ= -0.1185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1321 YY= -0.9699 ZZ= 0.8378 XY= 1.5088 XZ= -0.2556 YZ= -0.1185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2301 YYY= 2.5105 ZZZ= -0.6093 XYY= 0.1242 XXY= -0.4072 XXZ= -0.3212 XZZ= -0.5554 YZZ= 1.0054 YYZ= 0.1671 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.3102 YYYY= -343.9935 ZZZZ= -242.0737 XXXY= -2.0667 XXXZ= -6.9784 YYYX= -8.5870 YYYZ= -0.1013 ZZZX= 1.1701 ZZZY= -0.3707 XXYY= -148.1257 XXZZ= -124.9763 YYZZ= -104.2170 XXYZ= -0.9820 YYXZ= 0.2512 ZZXY= -0.3814 N-N= 3.163094825775D+02 E-N=-2.182883953249D+03 KE= 6.552878155297D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000099597 -0.000172412 -0.000554150 2 6 -0.000115255 0.000319676 0.000577947 3 6 -0.001147074 -0.002432422 0.001021073 4 6 0.000228786 0.000186564 -0.000276046 5 1 0.000862791 0.001848416 -0.000362178 6 1 -0.000428040 0.000000309 0.002271459 7 1 -0.001987630 0.000081032 -0.001051662 8 1 0.002091329 -0.000062386 0.000748476 9 1 -0.001106483 -0.001695778 0.000694873 10 1 -0.001031341 0.001888855 0.000821362 11 1 0.001078735 0.001693673 -0.000631501 12 1 0.001255565 -0.001690478 -0.000665946 13 6 0.000051655 0.000239459 0.000015680 14 1 0.001253169 -0.001689575 -0.000767559 15 1 0.000935711 0.001729397 -0.000731812 16 1 -0.001922611 -0.000104982 -0.001133273 17 17 -0.000118902 -0.000139347 0.000023257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432422 RMS 0.001107642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002634311 RMS 0.000963263 Search for a local minimum. Step number 1 out of a maximum of 92 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 --- 0.00247 0.00356 0.00374 0.00385 0.03104 Eigenvalues --- 0.04035 0.04700 0.05390 0.05475 0.05505 Eigenvalues --- 0.05619 0.05712 0.05726 0.06661 0.07235 Eigenvalues --- 0.09014 0.12686 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18209 0.18629 0.21472 0.21992 Eigenvalues --- 0.28590 0.29335 0.29454 0.29534 0.33646 Eigenvalues --- 0.33914 0.33944 0.34072 0.34184 0.34211 Eigenvalues --- 0.34336 0.34350 0.34371 0.34377 0.34523 RFO step: Lambda=-2.40773025D-04 EMin= 2.47383726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802457 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89310 -0.00171 0.00000 -0.00583 -0.00583 2.88728 R2 2.07021 -0.00222 0.00000 -0.00650 -0.00650 2.06371 R3 2.06766 -0.00214 0.00000 -0.00622 -0.00622 2.06144 R4 2.06975 -0.00230 0.00000 -0.00673 -0.00673 2.06302 R5 2.90867 -0.00247 0.00000 -0.00865 -0.00865 2.90002 R6 2.07932 -0.00210 0.00000 -0.00625 -0.00625 2.07307 R7 2.07209 -0.00220 0.00000 -0.00646 -0.00646 2.06563 R8 2.88902 -0.00254 0.00000 -0.00861 -0.00861 2.88041 R9 2.89065 -0.00263 0.00000 -0.00894 -0.00894 2.88171 R10 3.52830 -0.00018 0.00000 -0.00084 -0.00084 3.52746 R11 2.07475 -0.00207 0.00000 -0.00610 -0.00610 2.06866 R12 2.06457 -0.00231 0.00000 -0.00669 -0.00669 2.05789 R13 2.06709 -0.00225 0.00000 -0.00653 -0.00653 2.06056 R14 2.06743 -0.00224 0.00000 -0.00651 -0.00651 2.06092 R15 2.07425 -0.00209 0.00000 -0.00616 -0.00616 2.06808 R16 2.06699 -0.00223 0.00000 -0.00649 -0.00649 2.06050 A1 1.91847 -0.00003 0.00000 -0.00047 -0.00047 1.91799 A2 1.94029 0.00011 0.00000 0.00085 0.00085 1.94114 A3 1.95606 0.00006 0.00000 0.00047 0.00047 1.95653 A4 1.88429 -0.00007 0.00000 -0.00064 -0.00064 1.88365 A5 1.87435 -0.00004 0.00000 -0.00048 -0.00048 1.87387 A6 1.88773 -0.00004 0.00000 0.00020 0.00020 1.88792 A7 2.04075 0.00013 0.00000 0.00050 0.00050 2.04125 A8 1.90798 -0.00001 0.00000 0.00022 0.00022 1.90820 A9 1.91166 0.00006 0.00000 0.00080 0.00080 1.91246 A10 1.85405 -0.00008 0.00000 -0.00073 -0.00073 1.85332 A11 1.88470 -0.00015 0.00000 -0.00127 -0.00127 1.88343 A12 1.85555 0.00004 0.00000 0.00044 0.00044 1.85599 A13 1.97702 0.00017 0.00000 0.00198 0.00197 1.97900 A14 1.92944 -0.00007 0.00000 0.00062 0.00062 1.93005 A15 1.88558 -0.00009 0.00000 -0.00196 -0.00196 1.88362 A16 1.94084 0.00008 0.00000 0.00170 0.00169 1.94253 A17 1.86771 -0.00010 0.00000 -0.00155 -0.00155 1.86616 A18 1.85732 -0.00000 0.00000 -0.00120 -0.00120 1.85612 A19 1.90727 -0.00009 0.00000 -0.00037 -0.00037 1.90690 A20 1.95222 -0.00002 0.00000 -0.00011 -0.00011 1.95210 A21 1.93315 -0.00019 0.00000 -0.00137 -0.00138 1.93177 A22 1.89141 0.00010 0.00000 0.00102 0.00102 1.89243 A23 1.88953 0.00013 0.00000 0.00069 0.00069 1.89022 A24 1.88876 0.00008 0.00000 0.00023 0.00022 1.88898 A25 1.94046 -0.00012 0.00000 -0.00077 -0.00077 1.93970 A26 1.90914 -0.00013 0.00000 -0.00075 -0.00075 1.90839 A27 1.93904 -0.00012 0.00000 -0.00074 -0.00074 1.93830 A28 1.89061 0.00013 0.00000 0.00082 0.00082 1.89143 A29 1.89311 0.00012 0.00000 0.00063 0.00063 1.89374 A30 1.89014 0.00013 0.00000 0.00090 0.00090 1.89105 D1 -3.10169 0.00002 0.00000 0.00188 0.00188 -3.09981 D2 1.07525 0.00004 0.00000 0.00231 0.00231 1.07757 D3 -0.95137 -0.00004 0.00000 0.00121 0.00121 -0.95016 D4 -1.01640 -0.00001 0.00000 0.00131 0.00131 -1.01508 D5 -3.12263 0.00001 0.00000 0.00175 0.00175 -3.12089 D6 1.13392 -0.00007 0.00000 0.00064 0.00064 1.13456 D7 1.09856 0.00005 0.00000 0.00250 0.00250 1.10106 D8 -1.00768 0.00007 0.00000 0.00293 0.00293 -1.00475 D9 -3.03431 -0.00001 0.00000 0.00183 0.00183 -3.03248 D10 -0.95993 0.00013 0.00000 0.01217 0.01217 -0.94776 D11 3.13166 -0.00005 0.00000 0.00789 0.00789 3.13955 D12 1.10584 0.00004 0.00000 0.01012 0.01012 1.11597 D13 1.17454 0.00014 0.00000 0.01222 0.01222 1.18677 D14 -1.01706 -0.00004 0.00000 0.00795 0.00795 -1.00911 D15 -3.04287 0.00005 0.00000 0.01018 0.01018 -3.03270 D16 -3.12403 0.00008 0.00000 0.01179 0.01179 -3.11223 D17 0.96756 -0.00010 0.00000 0.00751 0.00751 0.97507 D18 -1.05825 -0.00000 0.00000 0.00974 0.00974 -1.04851 D19 -1.03842 -0.00008 0.00000 -0.00192 -0.00193 -1.04035 D20 1.05598 -0.00003 0.00000 -0.00096 -0.00097 1.05501 D21 -3.11859 -0.00007 0.00000 -0.00171 -0.00171 -3.12030 D22 1.14706 0.00002 0.00000 0.00181 0.00181 1.14886 D23 -3.04173 0.00007 0.00000 0.00277 0.00277 -3.03896 D24 -0.93311 0.00003 0.00000 0.00203 0.00203 -0.93109 D25 -3.11452 -0.00000 0.00000 0.00037 0.00037 -3.11416 D26 -1.02012 0.00005 0.00000 0.00133 0.00133 -1.01880 D27 1.08849 0.00001 0.00000 0.00059 0.00059 1.08908 D28 -0.96937 0.00012 0.00000 0.00259 0.00259 -0.96678 D29 1.11785 0.00012 0.00000 0.00265 0.00265 1.12049 D30 -3.07958 0.00013 0.00000 0.00282 0.00282 -3.07676 D31 3.10196 -0.00011 0.00000 -0.00176 -0.00176 3.10019 D32 -1.09401 -0.00010 0.00000 -0.00171 -0.00171 -1.09572 D33 0.99175 -0.00009 0.00000 -0.00153 -0.00153 0.99022 D34 1.07396 -0.00003 0.00000 -0.00010 -0.00010 1.07386 D35 -3.12200 -0.00002 0.00000 -0.00005 -0.00005 -3.12205 D36 -1.03625 -0.00001 0.00000 0.00013 0.00013 -1.03612 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.026461 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy=-1.206036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002751 -0.005282 0.004781 2 6 0 0.002500 0.002660 1.532642 3 6 0 1.370271 -0.001482 2.228530 4 6 0 2.273253 -1.145110 1.781238 5 1 0 1.782190 -2.099035 1.998543 6 1 0 2.483644 -1.101565 0.713656 7 1 0 3.222399 -1.118653 2.317334 8 1 0 -1.022938 0.041498 -0.367228 9 1 0 0.544179 0.853485 -0.394428 10 1 0 0.455547 -0.911919 -0.401181 11 1 0 -0.530382 -0.882952 1.900320 12 1 0 -0.556080 0.869857 1.894291 13 6 0 1.200826 0.010268 3.743976 14 1 0 0.588511 0.853833 4.064691 15 1 0 0.707777 -0.913973 4.060764 16 1 0 2.166846 0.073343 4.245706 17 17 0 2.245106 1.586797 1.785334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527881 0.000000 3 C 2.610590 1.534625 0.000000 4 C 3.100029 2.556461 1.524248 0.000000 5 H 3.394892 2.793113 2.149954 1.094686 0.000000 6 H 2.803421 2.836569 2.178216 1.088986 1.771417 7 H 4.117478 3.498690 2.164794 1.090402 1.771152 8 H 1.092070 2.159291 3.530900 4.109600 4.248234 9 H 1.090868 2.175067 2.879810 3.423098 3.997043 10 H 1.091706 2.186636 2.929333 2.849804 2.987959 11 H 2.155830 1.097023 2.120659 2.818382 2.614670 12 H 2.156016 1.093085 2.140509 3.475342 3.780569 13 C 3.926475 2.515163 1.524936 2.517408 2.798872 14 H 4.190950 2.734809 2.171222 3.471065 3.796482 15 H 4.215895 2.780113 2.151423 2.774955 2.609883 16 H 4.761820 3.471326 2.170053 2.751283 3.149116 17 Cl 3.276162 2.757286 1.866652 2.732056 3.720902 6 7 8 9 10 6 H 0.000000 7 H 1.765739 0.000000 8 H 3.843308 5.155163 0.000000 9 H 2.968433 4.291368 1.765196 0.000000 10 H 2.322068 3.884395 1.759567 1.767641 0.000000 11 H 3.246585 3.783229 2.497797 3.071768 2.503957 12 H 3.810555 4.290692 2.453283 2.539502 3.076899 13 C 3.473419 2.719656 4.674195 4.274177 4.311403 14 H 4.317934 3.725765 4.785244 4.459339 4.804121 15 H 3.793682 3.066719 4.849269 4.795769 4.469069 16 H 3.735793 2.500733 5.608467 4.977199 5.049044 17 Cl 2.903909 2.925335 4.207325 2.860465 3.771863 11 12 13 14 15 11 H 0.000000 12 H 1.753008 0.000000 13 C 2.682162 2.692016 0.000000 14 H 2.992131 2.453769 1.090592 0.000000 15 H 2.490285 3.077823 1.094382 1.771829 0.000000 16 H 3.700052 3.684823 1.090370 1.770049 1.771406 17 Cl 3.717018 2.893531 2.722544 2.911532 3.714137 16 17 16 H 0.000000 17 Cl 2.889654 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254403 0.291156 -0.030078 2 6 0 1.105237 -0.463302 -0.696885 3 6 0 -0.260077 -0.409952 0.001788 4 6 0 -0.211689 -0.853624 1.459233 5 1 0 0.152753 -1.884570 1.510886 6 1 0 0.450051 -0.224434 2.052624 7 1 0 -1.205991 -0.819172 1.905500 8 1 0 3.155431 0.212150 -0.642061 9 1 0 2.017928 1.349936 0.084193 10 1 0 2.493599 -0.112558 0.955630 11 1 0 1.366448 -1.525752 -0.777059 12 1 0 0.973863 -0.100873 -1.719734 13 6 0 -1.296456 -1.205008 -0.785127 14 1 0 -1.358375 -0.857310 -1.816952 15 1 0 -1.012495 -2.261873 -0.793747 16 1 0 -2.283983 -1.118604 -0.331001 17 17 0 -0.841043 1.363967 -0.007169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0019360 2.3594569 1.8959575 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.0208628807 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.98D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199535/Gau-591795.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000052 -0.000643 -0.002936 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. 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) = -657.463552715 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000078807 -0.000053412 0.000036441 2 6 0.000152843 0.000187607 -0.000023153 3 6 -0.000412854 -0.000835612 0.000266763 4 6 0.000072381 0.000199417 -0.000049261 5 1 0.000031546 -0.000056781 -0.000010798 6 1 0.000028280 -0.000057705 0.000032048 7 1 0.000017532 -0.000061339 -0.000009093 8 1 0.000004841 0.000026654 -0.000065392 9 1 -0.000006533 0.000023854 -0.000049991 10 1 -0.000034511 0.000007483 -0.000023271 11 1 -0.000075945 -0.000005435 -0.000021979 12 1 -0.000048353 -0.000063037 0.000000559 13 6 0.000074847 0.000134113 -0.000053548 14 1 -0.000006883 -0.000031971 0.000059994 15 1 0.000002559 -0.000001646 0.000049187 16 1 -0.000038826 -0.000002079 0.000065873 17 17 0.000317882 0.000589889 -0.000204379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835612 RMS 0.000178398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699373 RMS 0.000092721 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.19D-04 DEPred=-1.21D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 5.0454D-01 1.2559D-01 Trust test= 9.85D-01 RLast= 4.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00249 0.00356 0.00373 0.00385 0.03103 Eigenvalues --- 0.03953 0.04702 0.05381 0.05483 0.05513 Eigenvalues --- 0.05621 0.05719 0.05732 0.06674 0.07247 Eigenvalues --- 0.09027 0.12685 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.18211 0.18666 0.21212 0.21966 Eigenvalues --- 0.28744 0.29361 0.29497 0.30151 0.33686 Eigenvalues --- 0.33923 0.33990 0.34047 0.34191 0.34227 Eigenvalues --- 0.34329 0.34360 0.34373 0.34491 0.34631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.38654502D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90639 0.09361 Iteration 1 RMS(Cart)= 0.00216442 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88728 0.00010 0.00055 -0.00031 0.00024 2.88751 R2 2.06371 0.00002 0.00061 -0.00067 -0.00006 2.06365 R3 2.06144 0.00003 0.00058 -0.00060 -0.00002 2.06143 R4 2.06302 -0.00001 0.00063 -0.00079 -0.00016 2.06287 R5 2.90002 0.00014 0.00081 -0.00047 0.00034 2.90036 R6 2.07307 0.00003 0.00058 -0.00060 -0.00001 2.07306 R7 2.06563 -0.00002 0.00061 -0.00079 -0.00019 2.06544 R8 2.88041 0.00008 0.00081 -0.00069 0.00012 2.88053 R9 2.88171 0.00012 0.00084 -0.00060 0.00023 2.88194 R10 3.52746 0.00070 0.00008 0.00311 0.00319 3.53065 R11 2.06866 0.00003 0.00057 -0.00058 -0.00001 2.06864 R12 2.05789 -0.00003 0.00063 -0.00083 -0.00020 2.05768 R13 2.06056 0.00001 0.00061 -0.00070 -0.00009 2.06047 R14 2.06092 -0.00000 0.00061 -0.00074 -0.00013 2.06079 R15 2.06808 0.00001 0.00058 -0.00065 -0.00007 2.06801 R16 2.06050 -0.00000 0.00061 -0.00074 -0.00013 2.06037 A1 1.91799 0.00007 0.00004 0.00033 0.00037 1.91837 A2 1.94114 0.00004 -0.00008 0.00031 0.00023 1.94138 A3 1.95653 0.00002 -0.00004 0.00025 0.00021 1.95674 A4 1.88365 -0.00007 0.00006 -0.00057 -0.00051 1.88314 A5 1.87387 -0.00005 0.00005 -0.00034 -0.00029 1.87357 A6 1.88792 -0.00002 -0.00002 -0.00004 -0.00006 1.88786 A7 2.04125 0.00016 -0.00005 0.00098 0.00094 2.04219 A8 1.90820 -0.00008 -0.00002 -0.00041 -0.00043 1.90777 A9 1.91246 -0.00005 -0.00007 -0.00025 -0.00032 1.91214 A10 1.85332 0.00000 0.00007 0.00034 0.00041 1.85373 A11 1.88343 -0.00004 0.00012 -0.00013 -0.00001 1.88342 A12 1.85599 -0.00000 -0.00004 -0.00068 -0.00072 1.85527 A13 1.97900 0.00010 -0.00018 0.00120 0.00101 1.98001 A14 1.93005 -0.00001 -0.00006 0.00046 0.00040 1.93045 A15 1.88362 -0.00006 0.00018 -0.00117 -0.00099 1.88264 A16 1.94253 -0.00001 -0.00016 0.00067 0.00051 1.94304 A17 1.86616 -0.00004 0.00015 -0.00088 -0.00073 1.86543 A18 1.85612 0.00002 0.00011 -0.00052 -0.00040 1.85572 A19 1.90690 0.00005 0.00003 0.00021 0.00025 1.90715 A20 1.95210 0.00007 0.00001 0.00048 0.00049 1.95260 A21 1.93177 0.00006 0.00013 0.00021 0.00034 1.93211 A22 1.89243 -0.00006 -0.00010 -0.00027 -0.00037 1.89206 A23 1.89022 -0.00007 -0.00006 -0.00043 -0.00050 1.88973 A24 1.88898 -0.00006 -0.00002 -0.00024 -0.00026 1.88872 A25 1.93970 0.00007 0.00007 0.00036 0.00043 1.94013 A26 1.90839 0.00003 0.00007 0.00005 0.00012 1.90851 A27 1.93830 0.00009 0.00007 0.00049 0.00056 1.93886 A28 1.89143 -0.00006 -0.00008 -0.00035 -0.00043 1.89100 A29 1.89374 -0.00007 -0.00006 -0.00025 -0.00031 1.89343 A30 1.89105 -0.00006 -0.00008 -0.00034 -0.00042 1.89062 D1 -3.09981 0.00002 -0.00018 0.00262 0.00244 -3.09737 D2 1.07757 -0.00003 -0.00022 0.00180 0.00158 1.07915 D3 -0.95016 0.00005 -0.00011 0.00299 0.00288 -0.94729 D4 -1.01508 0.00001 -0.00012 0.00231 0.00219 -1.01289 D5 -3.12089 -0.00005 -0.00016 0.00150 0.00133 -3.11955 D6 1.13456 0.00004 -0.00006 0.00268 0.00262 1.13719 D7 1.10106 0.00002 -0.00023 0.00266 0.00243 1.10349 D8 -1.00475 -0.00003 -0.00027 0.00184 0.00157 -1.00318 D9 -3.03248 0.00005 -0.00017 0.00303 0.00286 -3.02962 D10 -0.94776 0.00002 -0.00114 -0.00069 -0.00183 -0.94959 D11 3.13955 -0.00003 -0.00074 -0.00288 -0.00362 3.13593 D12 1.11597 -0.00001 -0.00095 -0.00184 -0.00279 1.11318 D13 1.18677 0.00003 -0.00114 -0.00031 -0.00145 1.18531 D14 -1.00911 -0.00002 -0.00074 -0.00250 -0.00324 -1.01235 D15 -3.03270 -0.00000 -0.00095 -0.00146 -0.00241 -3.03511 D16 -3.11223 0.00001 -0.00110 -0.00098 -0.00208 -3.11432 D17 0.97507 -0.00004 -0.00070 -0.00317 -0.00387 0.97120 D18 -1.04851 -0.00002 -0.00091 -0.00213 -0.00304 -1.05155 D19 -1.04035 -0.00003 0.00018 -0.00044 -0.00026 -1.04061 D20 1.05501 -0.00003 0.00009 -0.00033 -0.00024 1.05477 D21 -3.12030 -0.00002 0.00016 -0.00017 -0.00001 -3.12031 D22 1.14886 0.00002 -0.00017 0.00166 0.00149 1.15035 D23 -3.03896 0.00002 -0.00026 0.00176 0.00150 -3.03746 D24 -0.93109 0.00003 -0.00019 0.00193 0.00174 -0.92935 D25 -3.11416 0.00001 -0.00003 0.00089 0.00085 -3.11330 D26 -1.01880 0.00001 -0.00012 0.00099 0.00087 -1.01793 D27 1.08908 0.00002 -0.00006 0.00115 0.00110 1.09018 D28 -0.96678 0.00008 -0.00024 0.00290 0.00266 -0.96412 D29 1.12049 0.00007 -0.00025 0.00272 0.00248 1.12297 D30 -3.07676 0.00006 -0.00026 0.00264 0.00238 -3.07438 D31 3.10019 -0.00004 0.00017 0.00046 0.00063 3.10082 D32 -1.09572 -0.00005 0.00016 0.00028 0.00044 -1.09528 D33 0.99022 -0.00005 0.00014 0.00020 0.00034 0.99056 D34 1.07386 0.00001 0.00001 0.00145 0.00146 1.07532 D35 -3.12205 -0.00000 0.00000 0.00128 0.00128 -3.12077 D36 -1.03612 -0.00001 -0.00001 0.00119 0.00118 -1.03494 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007521 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-2.194038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001725 -0.003767 0.004213 2 6 0 0.002463 0.001421 1.532210 3 6 0 1.370197 -0.003032 2.228565 4 6 0 2.274284 -1.146264 1.782279 5 1 0 1.783931 -2.100566 1.999495 6 1 0 2.485657 -1.103403 0.714972 7 1 0 3.223023 -1.119423 2.318977 8 1 0 -1.023949 0.045478 -0.367423 9 1 0 0.544138 0.854816 -0.394030 10 1 0 0.452608 -0.910313 -0.403854 11 1 0 -0.530416 -0.884890 1.898184 12 1 0 -0.556861 0.867359 1.895422 13 6 0 1.200932 0.011044 3.744135 14 1 0 0.587325 0.853940 4.063910 15 1 0 0.709339 -0.913325 4.062679 16 1 0 2.166590 0.076312 4.246133 17 17 0 2.245415 1.586386 1.783102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528006 0.000000 3 C 2.611600 1.534804 0.000000 4 C 3.103440 2.557515 1.524311 0.000000 5 H 3.399113 2.794696 2.150185 1.094678 0.000000 6 H 2.807899 2.838092 2.178538 1.088880 1.771088 7 H 4.120628 3.499614 2.165056 1.090354 1.770790 8 H 1.092037 2.159645 3.531775 4.113369 4.253468 9 H 1.090860 2.175338 2.880326 3.425499 4.000041 10 H 1.091623 2.186832 2.931682 2.855408 2.994196 11 H 2.155615 1.097015 2.121121 2.819236 2.616167 12 H 2.155818 1.092984 2.140588 3.476041 3.781364 13 C 3.927510 2.515757 1.525058 2.518001 2.800456 14 H 4.190433 2.734658 2.171586 3.471670 3.797733 15 H 4.218904 2.782032 2.151591 2.775525 2.611707 16 H 4.763081 3.471949 2.170512 2.752611 3.151604 17 Cl 3.275237 2.757879 1.868340 2.732803 3.722017 6 7 8 9 10 6 H 0.000000 7 H 1.765445 0.000000 8 H 3.848226 5.158537 0.000000 9 H 2.972205 4.293535 1.764832 0.000000 10 H 2.328593 3.890082 1.759285 1.767528 0.000000 11 H 3.247220 3.784227 2.498426 3.071723 2.503270 12 H 3.812385 4.291179 2.452371 2.540461 3.076657 13 C 3.473952 2.719905 4.675060 4.274077 4.314476 14 H 4.318593 3.726374 4.783986 4.458149 4.805378 15 H 3.794546 3.066200 4.852771 4.797485 4.473906 16 H 3.736660 2.501952 5.609401 4.976900 5.053073 17 Cl 2.904063 2.926480 4.205697 2.858223 3.772326 11 12 13 14 15 11 H 0.000000 12 H 1.752450 0.000000 13 C 2.684734 2.690883 0.000000 14 H 2.993867 2.451873 1.090525 0.000000 15 H 2.494561 3.077515 1.094345 1.771472 0.000000 16 H 3.702784 3.683583 1.090301 1.769743 1.771050 17 Cl 3.718291 2.895231 2.723656 2.913388 3.715449 16 17 16 H 0.000000 17 Cl 2.890167 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255208 0.288173 -0.029602 2 6 0 1.105291 -0.466388 -0.695283 3 6 0 -0.260893 -0.410897 0.001916 4 6 0 -0.216328 -0.854152 1.459675 5 1 0 0.145913 -1.885796 1.512703 6 1 0 0.445289 -0.226420 2.054549 7 1 0 -1.211312 -0.817901 1.904156 8 1 0 3.155850 0.209220 -0.642100 9 1 0 2.019239 1.347068 0.084570 10 1 0 2.495407 -0.115181 0.955918 11 1 0 1.366102 -1.529050 -0.773823 12 1 0 0.975196 -0.105993 -1.718907 13 6 0 -1.298651 -1.202378 -0.787021 14 1 0 -1.357227 -0.855280 -1.819172 15 1 0 -1.018781 -2.260303 -0.794731 16 1 0 -2.286974 -1.112531 -0.335466 17 17 0 -0.837439 1.366236 -0.007400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9984994 2.3592381 1.8949860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.9368469648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.98D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199535/Gau-591795.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000038 0.000439 0.001044 Ang= -0.13 deg. 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) = -657.463555309 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000025737 -0.000024845 0.000043530 2 6 0.000122975 0.000109919 -0.000018733 3 6 -0.000264447 -0.000462894 0.000124754 4 6 -0.000032324 0.000153826 0.000002364 5 1 -0.000022650 -0.000051448 0.000012015 6 1 -0.000010780 -0.000001969 -0.000057942 7 1 0.000034432 -0.000004933 0.000023017 8 1 -0.000043920 0.000003914 -0.000004154 9 1 0.000014806 0.000025127 -0.000016428 10 1 0.000034521 -0.000052539 -0.000020145 11 1 -0.000026907 -0.000053732 0.000024914 12 1 -0.000020467 0.000024997 0.000022519 13 6 0.000044741 0.000075176 -0.000116278 14 1 -0.000025126 0.000023713 0.000013569 15 1 -0.000027191 -0.000053553 0.000015994 16 1 0.000029915 -0.000007147 0.000017051 17 17 0.000166685 0.000296389 -0.000066046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462894 RMS 0.000101421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345927 RMS 0.000047697 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-06 DEPred=-2.19D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.0454D-01 3.9227D-02 Trust test= 1.18D+00 RLast= 1.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.00363 0.00375 0.00403 0.03001 Eigenvalues --- 0.03494 0.04752 0.05376 0.05469 0.05500 Eigenvalues --- 0.05617 0.05717 0.05735 0.06683 0.07266 Eigenvalues --- 0.09073 0.12503 0.13559 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16042 0.16768 0.18691 0.18809 0.22634 Eigenvalues --- 0.28949 0.29341 0.29493 0.32061 0.33678 Eigenvalues --- 0.33923 0.33975 0.34108 0.34199 0.34299 Eigenvalues --- 0.34360 0.34360 0.34374 0.34490 0.36359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.05790402D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79749 0.44073 -0.23822 Iteration 1 RMS(Cart)= 0.00290993 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88751 -0.00000 -0.00144 0.00147 0.00004 2.88755 R2 2.06365 0.00004 -0.00153 0.00160 0.00006 2.06371 R3 2.06143 0.00003 -0.00148 0.00153 0.00005 2.06148 R4 2.06287 0.00007 -0.00157 0.00167 0.00010 2.06296 R5 2.90036 -0.00011 -0.00213 0.00173 -0.00040 2.89996 R6 2.07306 0.00006 -0.00148 0.00165 0.00017 2.07322 R7 2.06544 0.00004 -0.00150 0.00149 -0.00001 2.06543 R8 2.88053 -0.00008 -0.00207 0.00170 -0.00038 2.88015 R9 2.88194 -0.00007 -0.00218 0.00189 -0.00028 2.88166 R10 3.53065 0.00035 -0.00085 0.00421 0.00337 3.53402 R11 2.06864 0.00006 -0.00145 0.00159 0.00014 2.06878 R12 2.05768 0.00005 -0.00155 0.00159 0.00004 2.05772 R13 2.06047 0.00004 -0.00154 0.00158 0.00004 2.06051 R14 2.06079 0.00004 -0.00152 0.00153 0.00001 2.06080 R15 2.06801 0.00006 -0.00145 0.00159 0.00013 2.06815 R16 2.06037 0.00003 -0.00152 0.00152 -0.00000 2.06037 A1 1.91837 -0.00002 -0.00019 0.00022 0.00004 1.91840 A2 1.94138 0.00001 0.00016 0.00003 0.00018 1.94156 A3 1.95674 -0.00000 0.00007 -0.00000 0.00007 1.95681 A4 1.88314 0.00000 -0.00005 -0.00017 -0.00022 1.88291 A5 1.87357 0.00001 -0.00006 0.00001 -0.00004 1.87353 A6 1.88786 -0.00000 0.00006 -0.00009 -0.00004 1.88783 A7 2.04219 -0.00004 -0.00007 0.00024 0.00017 2.04235 A8 1.90777 -0.00000 0.00014 -0.00066 -0.00052 1.90724 A9 1.91214 0.00003 0.00025 0.00018 0.00044 1.91257 A10 1.85373 0.00001 -0.00026 0.00013 -0.00012 1.85360 A11 1.88342 0.00001 -0.00030 0.00059 0.00029 1.88372 A12 1.85527 -0.00001 0.00025 -0.00056 -0.00031 1.85496 A13 1.98001 -0.00004 0.00026 0.00009 0.00036 1.98037 A14 1.93045 0.00002 0.00007 0.00046 0.00053 1.93098 A15 1.88264 0.00001 -0.00027 -0.00032 -0.00059 1.88205 A16 1.94304 0.00004 0.00030 0.00039 0.00068 1.94373 A17 1.86543 -0.00001 -0.00022 -0.00042 -0.00065 1.86478 A18 1.85572 -0.00003 -0.00020 -0.00029 -0.00049 1.85523 A19 1.90715 0.00000 -0.00014 0.00021 0.00007 1.90722 A20 1.95260 -0.00001 -0.00013 0.00024 0.00011 1.95271 A21 1.93211 0.00001 -0.00040 0.00065 0.00026 1.93237 A22 1.89206 -0.00000 0.00032 -0.00057 -0.00026 1.89181 A23 1.88973 -0.00001 0.00027 -0.00052 -0.00025 1.88947 A24 1.88872 0.00001 0.00011 -0.00006 0.00005 1.88877 A25 1.94013 0.00001 -0.00027 0.00053 0.00026 1.94039 A26 1.90851 -0.00001 -0.00020 0.00016 -0.00005 1.90846 A27 1.93886 0.00000 -0.00029 0.00056 0.00027 1.93913 A28 1.89100 -0.00000 0.00028 -0.00050 -0.00022 1.89078 A29 1.89343 0.00000 0.00021 -0.00026 -0.00005 1.89338 A30 1.89062 -0.00000 0.00030 -0.00055 -0.00025 1.89038 D1 -3.09737 -0.00001 -0.00005 0.00018 0.00014 -3.09723 D2 1.07915 0.00001 0.00023 0.00037 0.00060 1.07976 D3 -0.94729 -0.00000 -0.00029 0.00132 0.00103 -0.94626 D4 -1.01289 -0.00001 -0.00013 0.00013 -0.00000 -1.01289 D5 -3.11955 0.00001 0.00015 0.00032 0.00046 -3.11909 D6 1.13719 -0.00000 -0.00038 0.00126 0.00089 1.13807 D7 1.10349 -0.00001 0.00010 0.00002 0.00013 1.10361 D8 -1.00318 0.00001 0.00038 0.00021 0.00059 -1.00259 D9 -3.02962 -0.00000 -0.00014 0.00116 0.00102 -3.02861 D10 -0.94959 0.00005 0.00327 0.00278 0.00605 -0.94354 D11 3.13593 0.00001 0.00261 0.00182 0.00443 3.14036 D12 1.11318 0.00002 0.00298 0.00210 0.00507 1.11825 D13 1.18531 0.00002 0.00321 0.00218 0.00538 1.19070 D14 -1.01235 -0.00001 0.00255 0.00121 0.00376 -1.00859 D15 -3.03511 0.00000 0.00291 0.00149 0.00440 -3.03070 D16 -3.11432 0.00002 0.00323 0.00187 0.00510 -3.10922 D17 0.97120 -0.00001 0.00257 0.00091 0.00348 0.97468 D18 -1.05155 0.00000 0.00294 0.00118 0.00412 -1.04743 D19 -1.04061 -0.00001 -0.00041 -0.00112 -0.00153 -1.04214 D20 1.05477 -0.00002 -0.00018 -0.00155 -0.00173 1.05303 D21 -3.12031 -0.00001 -0.00040 -0.00101 -0.00142 -3.12173 D22 1.15035 0.00001 0.00013 -0.00011 0.00001 1.15037 D23 -3.03746 0.00000 0.00035 -0.00054 -0.00019 -3.03765 D24 -0.92935 0.00001 0.00013 -0.00001 0.00013 -0.92922 D25 -3.11330 -0.00000 -0.00008 -0.00050 -0.00059 -3.11389 D26 -1.01793 -0.00001 0.00014 -0.00093 -0.00079 -1.01872 D27 1.09018 -0.00000 -0.00008 -0.00039 -0.00047 1.08971 D28 -0.96412 -0.00000 0.00008 0.00122 0.00130 -0.96282 D29 1.12297 -0.00000 0.00013 0.00104 0.00117 1.12413 D30 -3.07438 -0.00001 0.00019 0.00081 0.00100 -3.07339 D31 3.10082 0.00000 -0.00055 0.00045 -0.00010 3.10072 D32 -1.09528 0.00000 -0.00050 0.00026 -0.00024 -1.09551 D33 0.99056 -0.00001 -0.00043 0.00003 -0.00041 0.99015 D34 1.07532 0.00001 -0.00032 0.00092 0.00060 1.07592 D35 -3.12077 0.00000 -0.00027 0.00073 0.00046 -3.12031 D36 -1.03494 -0.00000 -0.00021 0.00050 0.00029 -1.03464 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009487 0.001800 NO RMS Displacement 0.002910 0.001200 NO Predicted change in Energy=-1.028990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002136 -0.006114 0.004430 2 6 0 0.002484 0.003418 1.532425 3 6 0 1.369712 -0.002819 2.229291 4 6 0 2.274261 -1.144595 1.780903 5 1 0 1.784710 -2.099670 1.996904 6 1 0 2.484991 -1.100192 0.713512 7 1 0 3.223302 -1.118190 2.317132 8 1 0 -1.023309 0.045041 -0.367673 9 1 0 0.546992 0.849796 -0.396299 10 1 0 0.450521 -0.915132 -0.401021 11 1 0 -0.532661 -0.880862 1.900263 12 1 0 -0.555227 0.871293 1.893470 13 6 0 1.200587 0.009704 3.744741 14 1 0 0.586574 0.851877 4.065657 15 1 0 0.709368 -0.915252 4.062394 16 1 0 2.166136 0.074703 4.246985 17 17 0 2.245823 1.588767 1.785854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528025 0.000000 3 C 2.611567 1.534592 0.000000 4 C 3.100733 2.557468 1.524110 0.000000 5 H 3.395658 2.795540 2.150119 1.094753 0.000000 6 H 2.804349 2.837501 2.178454 1.088900 1.771001 7 H 4.118399 3.499634 2.165079 1.090375 1.770705 8 H 1.092069 2.159712 3.531722 4.111639 4.251585 9 H 1.090886 2.175504 2.880545 3.420710 3.994836 10 H 1.091674 2.186934 2.931853 2.852976 2.988851 11 H 2.155313 1.097103 2.120905 2.821809 2.620122 12 H 2.156147 1.092978 2.140615 3.475985 3.783202 13 C 3.927654 2.515917 1.524910 2.518301 2.800999 14 H 4.191812 2.734650 2.171647 3.471928 3.798275 15 H 4.218268 2.782873 2.151477 2.776092 2.612557 16 H 4.763266 3.472075 2.170574 2.753169 3.152181 17 Cl 3.278910 2.758646 1.870122 2.733514 3.723135 6 7 8 9 10 6 H 0.000000 7 H 1.765510 0.000000 8 H 3.845606 5.157033 0.000000 9 H 2.964789 4.289325 1.764736 0.000000 10 H 2.327122 3.888174 1.759324 1.767568 0.000000 11 H 3.250032 3.786470 2.498312 3.071648 2.502744 12 H 3.810771 4.291248 2.452460 2.541336 3.076935 13 C 3.474178 2.720586 4.675352 4.275647 4.313382 14 H 4.318731 3.727041 4.785094 4.462132 4.805418 15 H 3.795004 3.067082 4.852816 4.798094 4.470914 16 H 3.737309 2.502984 5.609680 4.978201 5.052432 17 Cl 2.904758 2.926660 4.208087 2.862498 3.778232 11 12 13 14 15 11 H 0.000000 12 H 1.752313 0.000000 13 C 2.683162 2.693032 0.000000 14 H 2.990652 2.454075 1.090529 0.000000 15 H 2.493717 3.081424 1.094415 1.771393 0.000000 16 H 3.701852 3.685024 1.090301 1.769716 1.770949 17 Cl 3.719157 2.893481 2.724555 2.914381 3.716644 16 17 16 H 0.000000 17 Cl 2.890659 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255258 0.292717 -0.030035 2 6 0 1.106000 -0.461573 -0.697204 3 6 0 -0.259180 -0.412168 0.001948 4 6 0 -0.210675 -0.853382 1.459992 5 1 0 0.155250 -1.883765 1.513789 6 1 0 0.449885 -0.222792 2.053052 7 1 0 -1.204976 -0.820222 1.906293 8 1 0 3.155174 0.218456 -0.644243 9 1 0 2.017310 1.350658 0.089024 10 1 0 2.497944 -0.114300 0.953425 11 1 0 1.369353 -1.523382 -0.779923 12 1 0 0.973834 -0.098103 -1.719468 13 6 0 -1.295157 -1.207602 -0.785062 14 1 0 -1.356383 -0.861628 -1.817442 15 1 0 -1.011619 -2.264625 -0.792467 16 1 0 -2.283268 -1.121171 -0.332377 17 17 0 -0.843528 1.364290 -0.007500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9987993 2.3569313 1.8937600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8712687304 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.98D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199535/Gau-591795.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000117 -0.000459 -0.001624 Ang= 0.19 deg. 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) = -657.463556105 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000034373 0.000033440 0.000009856 2 6 0.000018477 -0.000018906 -0.000001686 3 6 -0.000052044 -0.000077679 -0.000000589 4 6 0.000005421 0.000048326 0.000025570 5 1 -0.000032331 -0.000020614 0.000011579 6 1 -0.000005447 0.000018947 -0.000026558 7 1 0.000012303 0.000013693 0.000023266 8 1 -0.000027811 0.000000364 0.000014467 9 1 0.000029583 0.000030061 -0.000001330 10 1 0.000011792 -0.000021812 0.000006812 11 1 -0.000000415 -0.000036327 0.000023972 12 1 0.000003958 0.000028055 0.000009602 13 6 0.000020143 0.000023251 -0.000057074 14 1 -0.000020594 0.000031033 -0.000011899 15 1 -0.000015834 -0.000033892 -0.000009432 16 1 0.000036988 0.000003433 -0.000008897 17 17 -0.000018559 -0.000021375 -0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077679 RMS 0.000025893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090377 RMS 0.000025325 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.96D-07 DEPred=-1.03D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.0454D-01 4.5682D-02 Trust test= 7.74D-01 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00328 0.00363 0.00373 0.00424 0.02679 Eigenvalues --- 0.03290 0.04809 0.05376 0.05466 0.05500 Eigenvalues --- 0.05619 0.05717 0.05734 0.06695 0.07260 Eigenvalues --- 0.09120 0.12645 0.13058 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16038 0.16751 0.18709 0.19094 0.22783 Eigenvalues --- 0.28950 0.29334 0.29505 0.32769 0.33682 Eigenvalues --- 0.33921 0.33972 0.34123 0.34199 0.34300 Eigenvalues --- 0.34359 0.34368 0.34378 0.34501 0.37448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.66125838D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72658 0.52283 -0.24471 -0.00470 Iteration 1 RMS(Cart)= 0.00119974 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88755 -0.00003 0.00002 -0.00010 -0.00007 2.88747 R2 2.06371 0.00002 -0.00006 0.00011 0.00005 2.06376 R3 2.06148 0.00004 -0.00005 0.00013 0.00008 2.06155 R4 2.06296 0.00002 -0.00010 0.00015 0.00005 2.06301 R5 2.89996 -0.00009 0.00015 -0.00042 -0.00027 2.89969 R6 2.07322 0.00004 -0.00008 0.00017 0.00009 2.07331 R7 2.06543 0.00002 -0.00007 0.00012 0.00005 2.06548 R8 2.88015 -0.00007 0.00009 -0.00029 -0.00020 2.87995 R9 2.88166 -0.00009 0.00009 -0.00034 -0.00024 2.88142 R10 3.53402 -0.00003 -0.00013 0.00034 0.00021 3.53422 R11 2.06878 0.00003 -0.00007 0.00015 0.00008 2.06886 R12 2.05772 0.00003 -0.00009 0.00015 0.00005 2.05778 R13 2.06051 0.00002 -0.00006 0.00011 0.00005 2.06056 R14 2.06080 0.00003 -0.00006 0.00013 0.00006 2.06086 R15 2.06815 0.00003 -0.00008 0.00016 0.00008 2.06822 R16 2.06037 0.00003 -0.00006 0.00012 0.00006 2.06043 A1 1.91840 -0.00003 0.00008 -0.00019 -0.00011 1.91829 A2 1.94156 -0.00001 0.00001 -0.00004 -0.00003 1.94153 A3 1.95681 -0.00001 0.00004 -0.00010 -0.00007 1.95674 A4 1.88291 0.00002 -0.00007 0.00016 0.00009 1.88301 A5 1.87353 0.00002 -0.00006 0.00014 0.00008 1.87361 A6 1.88783 0.00001 -0.00000 0.00005 0.00004 1.88787 A7 2.04235 -0.00007 0.00019 -0.00045 -0.00026 2.04209 A8 1.90724 0.00004 0.00004 0.00023 0.00027 1.90751 A9 1.91257 0.00001 -0.00020 0.00016 -0.00004 1.91253 A10 1.85360 0.00001 0.00013 -0.00008 0.00006 1.85366 A11 1.88372 0.00001 -0.00009 -0.00003 -0.00011 1.88360 A12 1.85496 -0.00000 -0.00009 0.00022 0.00013 1.85509 A13 1.98037 0.00002 0.00017 0.00002 0.00018 1.98055 A14 1.93098 0.00000 -0.00004 0.00017 0.00013 1.93110 A15 1.88205 -0.00002 -0.00009 -0.00012 -0.00022 1.88183 A16 1.94373 -0.00001 -0.00005 0.00015 0.00010 1.94383 A17 1.86478 -0.00000 -0.00001 -0.00011 -0.00012 1.86466 A18 1.85523 0.00000 0.00003 -0.00014 -0.00012 1.85511 A19 1.90722 -0.00002 0.00004 -0.00013 -0.00009 1.90714 A20 1.95271 -0.00002 0.00009 -0.00018 -0.00009 1.95262 A21 1.93237 -0.00002 0.00001 -0.00006 -0.00005 1.93232 A22 1.89181 0.00002 -0.00002 0.00008 0.00006 1.89186 A23 1.88947 0.00002 -0.00005 0.00012 0.00007 1.88954 A24 1.88877 0.00002 -0.00008 0.00018 0.00011 1.88887 A25 1.94039 -0.00002 0.00003 -0.00011 -0.00007 1.94032 A26 1.90846 -0.00002 0.00004 -0.00012 -0.00008 1.90838 A27 1.93913 -0.00003 0.00006 -0.00016 -0.00010 1.93903 A28 1.89078 0.00002 -0.00004 0.00012 0.00008 1.89087 A29 1.89338 0.00002 -0.00006 0.00016 0.00010 1.89348 A30 1.89038 0.00002 -0.00003 0.00012 0.00008 1.89046 D1 -3.09723 0.00001 0.00058 -0.00012 0.00046 -3.09677 D2 1.07976 0.00001 0.00024 0.00011 0.00035 1.08011 D3 -0.94626 -0.00002 0.00044 -0.00037 0.00007 -0.94619 D4 -1.01289 0.00001 0.00055 -0.00007 0.00049 -1.01241 D5 -3.11909 0.00001 0.00021 0.00017 0.00038 -3.11871 D6 1.13807 -0.00001 0.00042 -0.00032 0.00010 1.13817 D7 1.10361 0.00001 0.00058 -0.00011 0.00047 1.10409 D8 -1.00259 0.00001 0.00024 0.00013 0.00037 -1.00222 D9 -3.02861 -0.00002 0.00044 -0.00036 0.00009 -3.02852 D10 -0.94354 -0.00002 -0.00205 0.00008 -0.00198 -0.94551 D11 3.14036 -0.00003 -0.00208 -0.00028 -0.00235 3.13801 D12 1.11825 -0.00002 -0.00203 -0.00013 -0.00216 1.11609 D13 1.19070 -0.00000 -0.00178 0.00002 -0.00175 1.18894 D14 -1.00859 -0.00001 -0.00180 -0.00033 -0.00213 -1.01073 D15 -3.03070 -0.00000 -0.00176 -0.00018 -0.00194 -3.03264 D16 -3.10922 0.00000 -0.00186 0.00022 -0.00164 -3.11085 D17 0.97468 -0.00000 -0.00188 -0.00013 -0.00201 0.97267 D18 -1.04743 0.00000 -0.00184 0.00002 -0.00182 -1.04925 D19 -1.04214 -0.00001 0.00034 -0.00032 0.00003 -1.04211 D20 1.05303 -0.00001 0.00041 -0.00042 -0.00001 1.05302 D21 -3.12173 -0.00001 0.00038 -0.00035 0.00003 -3.12170 D22 1.15037 0.00001 0.00038 0.00005 0.00042 1.15079 D23 -3.03765 0.00001 0.00044 -0.00006 0.00038 -3.03726 D24 -0.92922 0.00001 0.00041 0.00002 0.00043 -0.92880 D25 -3.11389 0.00001 0.00037 -0.00011 0.00027 -3.11362 D26 -1.01872 0.00000 0.00044 -0.00021 0.00023 -1.01849 D27 1.08971 0.00000 0.00041 -0.00014 0.00027 1.08998 D28 -0.96282 0.00001 0.00032 -0.00004 0.00028 -0.96254 D29 1.12413 0.00002 0.00031 -0.00003 0.00028 1.12441 D30 -3.07339 0.00002 0.00033 -0.00006 0.00027 -3.07312 D31 3.10072 -0.00001 0.00018 -0.00031 -0.00014 3.10058 D32 -1.09551 -0.00001 0.00017 -0.00030 -0.00014 -1.09565 D33 0.99015 -0.00001 0.00019 -0.00033 -0.00014 0.99001 D34 1.07592 -0.00001 0.00020 -0.00018 0.00002 1.07594 D35 -3.12031 -0.00000 0.00019 -0.00017 0.00002 -3.12029 D36 -1.03464 -0.00000 0.00021 -0.00020 0.00001 -1.03463 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003524 0.001800 NO RMS Displacement 0.001200 0.001200 YES Predicted change in Energy=-2.230152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002255 -0.005124 0.004480 2 6 0 0.002322 0.002419 1.532447 3 6 0 1.369488 -0.003471 2.229126 4 6 0 2.274152 -1.145265 1.781379 5 1 0 1.784638 -2.100291 1.997894 6 1 0 2.484832 -1.101318 0.713929 7 1 0 3.223176 -1.118410 2.317666 8 1 0 -1.023210 0.046045 -0.367638 9 1 0 0.546838 0.851585 -0.395023 10 1 0 0.451140 -0.913460 -0.402014 11 1 0 -0.532140 -0.882726 1.899333 12 1 0 -0.555937 0.869557 1.894487 13 6 0 1.200714 0.010280 3.744475 14 1 0 0.586642 0.852691 4.064765 15 1 0 0.709658 -0.914537 4.062927 16 1 0 2.166442 0.075807 4.246368 17 17 0 2.245392 1.587990 1.784369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527985 0.000000 3 C 2.611202 1.534450 0.000000 4 C 3.101420 2.557413 1.524005 0.000000 5 H 3.397103 2.795475 2.149994 1.094796 0.000000 6 H 2.805022 2.837439 2.178321 1.088929 1.771098 7 H 4.118806 3.499532 2.164969 1.090399 1.770801 8 H 1.092093 2.159616 3.531378 4.112188 4.252823 9 H 1.090928 2.175481 2.879935 3.421658 3.996469 10 H 1.091700 2.186872 2.931610 2.853824 2.991044 11 H 2.155512 1.097150 2.120859 2.821014 2.619091 12 H 2.156101 1.093003 2.140425 3.475875 3.782721 13 C 3.927353 2.515805 1.524781 2.518195 2.801075 14 H 4.190856 2.734415 2.171505 3.471797 3.798322 15 H 4.218821 2.782888 2.151336 2.776030 2.612653 16 H 4.762759 3.471911 2.170412 2.752961 3.152271 17 Cl 3.276840 2.758416 1.870231 2.733408 3.723077 6 7 8 9 10 6 H 0.000000 7 H 1.765621 0.000000 8 H 3.846113 5.157383 0.000000 9 H 2.966382 4.289795 1.764849 0.000000 10 H 2.327342 3.888810 1.759415 1.767651 0.000000 11 H 3.248859 3.785888 2.498584 3.071823 2.502795 12 H 3.811081 4.291012 2.452290 2.541317 3.076893 13 C 3.474021 2.720309 4.675103 4.274434 4.313760 14 H 4.318493 3.726782 4.784192 4.459965 4.805181 15 H 3.794986 3.066802 4.853397 4.797814 4.472419 16 H 3.736994 2.502545 5.609261 4.976691 5.052560 17 Cl 2.904402 2.926614 4.206243 2.859567 3.775826 11 12 13 14 15 11 H 0.000000 12 H 1.752452 0.000000 13 C 2.684175 2.691957 0.000000 14 H 2.992063 2.452729 1.090562 0.000000 15 H 2.494838 3.080074 1.094456 1.771505 0.000000 16 H 3.702662 3.684118 1.090331 1.769829 1.771059 17 Cl 3.719186 2.894083 2.724434 2.914159 3.716578 16 17 16 H 0.000000 17 Cl 2.890393 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254832 0.290814 -0.029926 2 6 0 1.105549 -0.463824 -0.696566 3 6 0 -0.259726 -0.412292 0.001937 4 6 0 -0.212845 -0.853694 1.459866 5 1 0 0.151367 -1.884727 1.513695 6 1 0 0.448460 -0.224208 2.053321 7 1 0 -1.207405 -0.818920 1.905525 8 1 0 3.154899 0.215383 -0.643814 9 1 0 2.017207 1.349023 0.087768 10 1 0 2.496972 -0.115162 0.954127 11 1 0 1.368117 -1.525998 -0.777696 12 1 0 0.973968 -0.101570 -1.719362 13 6 0 -1.296829 -1.205384 -0.785707 14 1 0 -1.356802 -0.858968 -1.818046 15 1 0 -1.015330 -2.262993 -0.793184 16 1 0 -2.284968 -1.117019 -0.333387 17 17 0 -0.840728 1.365379 -0.007445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9981080 2.3583335 1.8943269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8931970423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.98D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199535/Gau-591795.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000142 0.000716 Ang= -0.08 deg. 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) = -657.463556299 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000003030 0.000007330 -0.000019662 2 6 0.000001733 -0.000003579 -0.000004198 3 6 -0.000005437 0.000009528 -0.000008040 4 6 0.000007624 0.000000662 0.000005829 5 1 -0.000009962 -0.000004458 0.000003748 6 1 -0.000001851 0.000004587 -0.000006981 7 1 0.000001539 0.000005404 0.000004557 8 1 -0.000008327 -0.000006008 0.000002413 9 1 0.000003354 -0.000001759 0.000011462 10 1 0.000003999 -0.000006802 0.000002409 11 1 0.000003136 -0.000009056 0.000005902 12 1 -0.000001926 0.000011791 0.000001000 13 6 0.000010905 0.000006671 -0.000006406 14 1 -0.000004321 0.000007619 -0.000005388 15 1 -0.000006741 -0.000010894 -0.000001886 16 1 0.000010153 -0.000001933 -0.000002496 17 17 -0.000000848 -0.000009103 0.000017739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019662 RMS 0.000007145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017207 RMS 0.000006074 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.94D-07 DEPred=-2.23D-07 R= 8.70D-01 Trust test= 8.70D-01 RLast= 6.19D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00331 0.00368 0.00381 0.00479 0.02924 Eigenvalues --- 0.03563 0.04785 0.05380 0.05466 0.05501 Eigenvalues --- 0.05620 0.05718 0.05735 0.06728 0.07439 Eigenvalues --- 0.09096 0.12677 0.13560 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16024 0.16389 0.18699 0.19348 0.23012 Eigenvalues --- 0.28992 0.29293 0.29496 0.32909 0.33672 Eigenvalues --- 0.33888 0.33944 0.34088 0.34190 0.34299 Eigenvalues --- 0.34357 0.34372 0.34405 0.34555 0.35804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.55890133D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95993 0.03812 -0.04708 0.05290 -0.00387 Iteration 1 RMS(Cart)= 0.00019616 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88747 0.00000 -0.00003 0.00004 0.00001 2.88749 R2 2.06376 0.00001 -0.00002 0.00004 0.00002 2.06378 R3 2.06155 -0.00000 -0.00003 0.00002 -0.00000 2.06155 R4 2.06301 0.00001 -0.00002 0.00004 0.00002 2.06303 R5 2.89969 0.00000 -0.00004 0.00005 0.00002 2.89971 R6 2.07331 0.00001 -0.00003 0.00005 0.00002 2.07334 R7 2.06548 0.00001 -0.00002 0.00005 0.00003 2.06551 R8 2.87995 -0.00001 -0.00003 0.00001 -0.00002 2.87994 R9 2.88142 -0.00002 -0.00004 -0.00001 -0.00005 2.88137 R10 3.53422 -0.00001 -0.00017 0.00008 -0.00010 3.53413 R11 2.06886 0.00001 -0.00003 0.00006 0.00003 2.06889 R12 2.05778 0.00001 -0.00002 0.00004 0.00002 2.05780 R13 2.06056 0.00000 -0.00002 0.00003 0.00001 2.06057 R14 2.06086 0.00001 -0.00002 0.00004 0.00002 2.06089 R15 2.06822 0.00001 -0.00002 0.00006 0.00003 2.06826 R16 2.06043 0.00001 -0.00002 0.00005 0.00003 2.06045 A1 1.91829 -0.00000 -0.00002 0.00001 -0.00001 1.91829 A2 1.94153 -0.00001 -0.00001 -0.00007 -0.00008 1.94145 A3 1.95674 -0.00000 -0.00001 -0.00004 -0.00004 1.95670 A4 1.88301 0.00001 0.00002 0.00007 0.00009 1.88310 A5 1.87361 0.00000 0.00001 0.00001 0.00002 1.87363 A6 1.88787 0.00001 0.00000 0.00003 0.00003 1.88790 A7 2.04209 0.00001 -0.00003 0.00005 0.00002 2.04211 A8 1.90751 0.00000 0.00001 0.00000 0.00002 1.90753 A9 1.91253 -0.00000 0.00002 -0.00003 -0.00001 1.91253 A10 1.85366 -0.00001 -0.00002 -0.00005 -0.00007 1.85359 A11 1.88360 -0.00000 -0.00000 -0.00001 -0.00001 1.88360 A12 1.85509 0.00000 0.00003 0.00002 0.00005 1.85514 A13 1.98055 -0.00000 -0.00005 0.00007 0.00002 1.98057 A14 1.93110 0.00000 -0.00002 0.00003 0.00001 1.93111 A15 1.88183 0.00001 0.00005 0.00006 0.00012 1.88195 A16 1.94383 -0.00000 -0.00002 -0.00005 -0.00007 1.94376 A17 1.86466 0.00000 0.00004 -0.00001 0.00002 1.86469 A18 1.85511 -0.00001 0.00002 -0.00012 -0.00010 1.85502 A19 1.90714 -0.00001 -0.00001 -0.00004 -0.00005 1.90708 A20 1.95262 -0.00000 -0.00002 -0.00001 -0.00003 1.95259 A21 1.93232 -0.00001 -0.00002 -0.00001 -0.00003 1.93228 A22 1.89186 0.00001 0.00002 0.00002 0.00004 1.89190 A23 1.88954 0.00001 0.00002 0.00002 0.00005 1.88959 A24 1.88887 0.00001 0.00001 0.00003 0.00004 1.88891 A25 1.94032 -0.00001 -0.00002 -0.00003 -0.00005 1.94026 A26 1.90838 -0.00000 -0.00001 -0.00003 -0.00003 1.90835 A27 1.93903 -0.00001 -0.00003 -0.00002 -0.00004 1.93899 A28 1.89087 0.00001 0.00002 0.00002 0.00004 1.89090 A29 1.89348 0.00001 0.00001 0.00004 0.00005 1.89354 A30 1.89046 0.00001 0.00002 0.00002 0.00004 1.89050 D1 -3.09677 -0.00000 -0.00013 -0.00001 -0.00014 -3.09691 D2 1.08011 0.00000 -0.00008 0.00001 -0.00008 1.08003 D3 -0.94619 -0.00000 -0.00014 0.00000 -0.00014 -0.94633 D4 -1.01241 -0.00000 -0.00012 0.00004 -0.00008 -1.01249 D5 -3.11871 0.00000 -0.00007 0.00006 -0.00002 -3.11873 D6 1.13817 0.00000 -0.00013 0.00005 -0.00008 1.13809 D7 1.10409 -0.00000 -0.00013 -0.00000 -0.00013 1.10396 D8 -1.00222 0.00000 -0.00008 0.00002 -0.00007 -1.00228 D9 -3.02852 -0.00000 -0.00014 0.00001 -0.00013 -3.02865 D10 -0.94551 -0.00000 0.00020 0.00000 0.00021 -0.94530 D11 3.13801 0.00000 0.00029 -0.00002 0.00028 3.13828 D12 1.11609 0.00001 0.00025 0.00007 0.00033 1.11642 D13 1.18894 -0.00000 0.00018 0.00001 0.00019 1.18913 D14 -1.01073 0.00000 0.00027 -0.00001 0.00026 -1.01047 D15 -3.03264 0.00001 0.00023 0.00008 0.00030 -3.03234 D16 -3.11085 -0.00000 0.00020 0.00000 0.00021 -3.11064 D17 0.97267 0.00000 0.00029 -0.00002 0.00028 0.97294 D18 -1.04925 0.00000 0.00025 0.00007 0.00033 -1.04892 D19 -1.04211 0.00000 0.00001 0.00015 0.00016 -1.04195 D20 1.05302 0.00000 0.00001 0.00014 0.00015 1.05317 D21 -3.12170 0.00000 -0.00000 0.00016 0.00016 -3.12154 D22 1.15079 0.00000 -0.00008 0.00021 0.00013 1.15092 D23 -3.03726 0.00000 -0.00008 0.00020 0.00012 -3.03714 D24 -0.92880 0.00000 -0.00009 0.00022 0.00013 -0.92867 D25 -3.11362 -0.00001 -0.00005 0.00004 -0.00001 -3.11363 D26 -1.01849 -0.00001 -0.00004 0.00003 -0.00002 -1.01851 D27 1.08998 -0.00001 -0.00006 0.00005 -0.00001 1.08996 D28 -0.96254 -0.00001 -0.00013 -0.00014 -0.00027 -0.96281 D29 1.12441 -0.00001 -0.00012 -0.00015 -0.00027 1.12414 D30 -3.07312 -0.00001 -0.00012 -0.00016 -0.00027 -3.07339 D31 3.10058 -0.00000 -0.00003 -0.00022 -0.00025 3.10033 D32 -1.09565 -0.00000 -0.00002 -0.00023 -0.00025 -1.09590 D33 0.99001 -0.00000 -0.00002 -0.00024 -0.00025 0.98976 D34 1.07594 0.00000 -0.00007 -0.00011 -0.00019 1.07576 D35 -3.12029 0.00000 -0.00006 -0.00012 -0.00019 -3.12048 D36 -1.03463 0.00000 -0.00006 -0.00013 -0.00019 -1.03482 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.274871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.528 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5345 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.524 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5248 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8702 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0948 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0906 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.91 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2416 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.113 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8883 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3498 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0032 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.2925 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.5801 -DE/DX = 0.0 ! ! A10 A(3,2,11) 106.2069 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9226 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2888 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.477 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.6441 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.821 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.3732 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.8372 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.2902 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2708 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8768 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7136 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3959 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2627 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2246 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1719 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3423 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.0983 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3386 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4886 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3154 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.432 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 61.8856 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -54.2128 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.0066 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) -178.689 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 65.2125 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 63.2596 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -57.4228 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -173.5213 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -54.1738 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 179.7945 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 63.9473 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 68.1213 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) -57.9103 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -173.7576 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -178.2386 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) 55.7297 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -60.1175 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.7086 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 60.3337 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -178.8602 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 65.9354 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -174.0223 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -53.2162 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) -178.3973 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -58.355 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 62.4511 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -55.1497 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 64.4242 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -176.0765 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.6502 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -62.7759 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 56.7234 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 61.6469 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.7792 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.2799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002255 -0.005124 0.004480 2 6 0 0.002322 0.002419 1.532447 3 6 0 1.369488 -0.003471 2.229126 4 6 0 2.274152 -1.145265 1.781379 5 1 0 1.784638 -2.100291 1.997894 6 1 0 2.484832 -1.101318 0.713929 7 1 0 3.223176 -1.118410 2.317666 8 1 0 -1.023210 0.046045 -0.367638 9 1 0 0.546838 0.851585 -0.395023 10 1 0 0.451140 -0.913460 -0.402014 11 1 0 -0.532140 -0.882726 1.899333 12 1 0 -0.555937 0.869557 1.894487 13 6 0 1.200714 0.010280 3.744475 14 1 0 0.586642 0.852691 4.064765 15 1 0 0.709658 -0.914537 4.062927 16 1 0 2.166442 0.075807 4.246368 17 17 0 2.245392 1.587990 1.784369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527985 0.000000 3 C 2.611202 1.534450 0.000000 4 C 3.101420 2.557413 1.524005 0.000000 5 H 3.397103 2.795475 2.149994 1.094796 0.000000 6 H 2.805022 2.837439 2.178321 1.088929 1.771098 7 H 4.118806 3.499532 2.164969 1.090399 1.770801 8 H 1.092093 2.159616 3.531378 4.112188 4.252823 9 H 1.090928 2.175481 2.879935 3.421658 3.996469 10 H 1.091700 2.186872 2.931610 2.853824 2.991044 11 H 2.155512 1.097150 2.120859 2.821014 2.619091 12 H 2.156101 1.093003 2.140425 3.475875 3.782721 13 C 3.927353 2.515805 1.524781 2.518195 2.801075 14 H 4.190856 2.734415 2.171505 3.471797 3.798322 15 H 4.218821 2.782888 2.151336 2.776030 2.612653 16 H 4.762759 3.471911 2.170412 2.752961 3.152271 17 Cl 3.276840 2.758416 1.870231 2.733408 3.723077 6 7 8 9 10 6 H 0.000000 7 H 1.765621 0.000000 8 H 3.846113 5.157383 0.000000 9 H 2.966382 4.289795 1.764849 0.000000 10 H 2.327342 3.888810 1.759415 1.767651 0.000000 11 H 3.248859 3.785888 2.498584 3.071823 2.502795 12 H 3.811081 4.291012 2.452290 2.541317 3.076893 13 C 3.474021 2.720309 4.675103 4.274434 4.313760 14 H 4.318493 3.726782 4.784192 4.459965 4.805181 15 H 3.794986 3.066802 4.853397 4.797814 4.472419 16 H 3.736994 2.502545 5.609261 4.976691 5.052560 17 Cl 2.904402 2.926614 4.206243 2.859567 3.775826 11 12 13 14 15 11 H 0.000000 12 H 1.752452 0.000000 13 C 2.684175 2.691957 0.000000 14 H 2.992063 2.452729 1.090562 0.000000 15 H 2.494838 3.080074 1.094456 1.771505 0.000000 16 H 3.702662 3.684118 1.090331 1.769829 1.771059 17 Cl 3.719186 2.894083 2.724434 2.914159 3.716578 16 17 16 H 0.000000 17 Cl 2.890393 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254832 0.290814 -0.029926 2 6 0 1.105549 -0.463824 -0.696566 3 6 0 -0.259726 -0.412292 0.001937 4 6 0 -0.212845 -0.853694 1.459866 5 1 0 0.151367 -1.884727 1.513695 6 1 0 0.448460 -0.224208 2.053321 7 1 0 -1.207405 -0.818920 1.905525 8 1 0 3.154899 0.215383 -0.643814 9 1 0 2.017207 1.349023 0.087768 10 1 0 2.496972 -0.115162 0.954127 11 1 0 1.368117 -1.525998 -0.777696 12 1 0 0.973968 -0.101570 -1.719362 13 6 0 -1.296829 -1.205384 -0.785707 14 1 0 -1.356802 -0.858968 -1.818046 15 1 0 -1.015330 -2.262993 -0.793184 16 1 0 -2.284968 -1.117019 -0.333387 17 17 0 -0.840728 1.365379 -0.007445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9981080 2.3583335 1.8943269 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52459 -10.24613 -10.18058 -10.17287 -10.17264 Alpha occ. eigenvalues -- -10.16257 -9.43928 -7.20319 -7.19435 -7.19428 Alpha occ. eigenvalues -- -0.86815 -0.77458 -0.74605 -0.70691 -0.64221 Alpha occ. eigenvalues -- -0.55007 -0.47963 -0.47094 -0.44977 -0.43433 Alpha occ. eigenvalues -- -0.40972 -0.39766 -0.37842 -0.37002 -0.35236 Alpha occ. eigenvalues -- -0.34580 -0.34289 -0.29267 -0.29144 Alpha virt. eigenvalues -- -0.00500 0.00567 0.01783 0.02364 0.03250 Alpha virt. eigenvalues -- 0.04519 0.05128 0.05675 0.06126 0.06418 Alpha virt. eigenvalues -- 0.07947 0.08895 0.09462 0.09724 0.10198 Alpha virt. eigenvalues -- 0.10802 0.11508 0.12614 0.12844 0.14150 Alpha virt. eigenvalues -- 0.15245 0.15402 0.16823 0.17168 0.18808 Alpha virt. eigenvalues -- 0.19376 0.19777 0.20529 0.21791 0.22345 Alpha virt. eigenvalues -- 0.23177 0.24153 0.24843 0.25018 0.25407 Alpha virt. eigenvalues -- 0.25656 0.27349 0.29647 0.30201 0.35645 Alpha virt. eigenvalues -- 0.37637 0.37977 0.40864 0.41195 0.41919 Alpha virt. eigenvalues -- 0.42783 0.44156 0.45194 0.46324 0.47873 Alpha virt. eigenvalues -- 0.48583 0.49434 0.50388 0.50998 0.51750 Alpha virt. eigenvalues -- 0.53690 0.55886 0.56715 0.57403 0.58151 Alpha virt. eigenvalues -- 0.59669 0.60632 0.61420 0.62816 0.63504 Alpha virt. eigenvalues -- 0.63846 0.65347 0.66915 0.68700 0.71090 Alpha virt. eigenvalues -- 0.72875 0.74293 0.74988 0.76419 0.79392 Alpha virt. eigenvalues -- 0.81744 0.82126 0.86958 0.88386 0.89059 Alpha virt. eigenvalues -- 0.91133 0.95901 0.98807 0.99595 1.04990 Alpha virt. eigenvalues -- 1.06805 1.08379 1.09581 1.10216 1.13046 Alpha virt. eigenvalues -- 1.17925 1.18881 1.21724 1.22893 1.24253 Alpha virt. eigenvalues -- 1.27497 1.28602 1.30465 1.31292 1.34153 Alpha virt. eigenvalues -- 1.38500 1.42659 1.43458 1.46417 1.47777 Alpha virt. eigenvalues -- 1.49931 1.50020 1.51204 1.70482 1.73090 Alpha virt. eigenvalues -- 1.77173 1.79701 1.80749 1.84884 1.86218 Alpha virt. eigenvalues -- 1.92107 1.93934 1.98045 2.04335 2.12353 Alpha virt. eigenvalues -- 2.15875 2.18070 2.20226 2.22499 2.24227 Alpha virt. eigenvalues -- 2.28194 2.28813 2.30521 2.32621 2.33916 Alpha virt. eigenvalues -- 2.35306 2.36447 2.37105 2.38077 2.38895 Alpha virt. eigenvalues -- 2.40449 2.41767 2.42338 2.44544 2.46612 Alpha virt. eigenvalues -- 2.49398 2.49855 2.52948 2.55987 2.59507 Alpha virt. eigenvalues -- 2.64296 2.67263 2.68704 2.69645 2.72683 Alpha virt. eigenvalues -- 2.74696 2.76507 2.81355 2.83620 2.85388 Alpha virt. eigenvalues -- 2.87753 2.89525 2.99243 3.13698 3.14852 Alpha virt. eigenvalues -- 3.20321 3.21103 3.22673 3.25324 3.28705 Alpha virt. eigenvalues -- 3.31246 3.33713 3.38465 3.40380 3.45313 Alpha virt. eigenvalues -- 3.47479 3.52135 3.53804 3.54674 3.56027 Alpha virt. eigenvalues -- 3.57930 3.59873 3.62242 3.63978 3.65294 Alpha virt. eigenvalues -- 3.72895 3.73957 3.77051 3.79347 3.83701 Alpha virt. eigenvalues -- 3.91293 4.04996 4.19633 4.20976 4.23661 Alpha virt. eigenvalues -- 4.23899 4.25910 4.28087 4.34394 4.42412 Alpha virt. eigenvalues -- 4.50778 4.55460 9.88460 23.67432 23.91746 Alpha virt. eigenvalues -- 23.97328 24.01419 24.07266 26.07468 26.15904 Alpha virt. eigenvalues -- 27.30705 215.88811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286885 -0.032530 0.096805 0.035887 -0.001101 0.006376 2 C -0.032530 5.643137 -0.367858 -0.049413 -0.013245 -0.019951 3 C 0.096805 -0.367858 6.579085 -0.048105 -0.030563 -0.024429 4 C 0.035887 -0.049413 -0.048105 5.375568 0.409237 0.416064 5 H -0.001101 -0.013245 -0.030563 0.409237 0.556024 -0.028599 6 H 0.006376 -0.019951 -0.024429 0.416064 -0.028599 0.539408 7 H -0.001141 0.024997 -0.024862 0.396486 -0.028025 -0.025466 8 H 0.395129 -0.031825 0.012803 0.001563 -0.000021 0.000081 9 H 0.444774 -0.056526 -0.002014 -0.008446 0.000080 0.000153 10 H 0.426199 -0.040220 -0.022931 0.007651 0.000170 -0.001557 11 H -0.021169 0.405936 -0.036885 -0.021150 0.000042 0.000449 12 H -0.023089 0.411255 -0.051549 0.026708 0.000161 -0.000219 13 C -0.128472 0.272850 -0.277033 -0.071362 -0.015300 0.013204 14 H -0.000588 -0.009562 -0.024969 0.021853 0.000009 -0.000386 15 H 0.002584 -0.018880 -0.047158 -0.017034 0.000799 0.000133 16 H -0.001229 0.021120 -0.023913 -0.009269 0.000617 -0.000118 17 Cl 0.081278 0.041384 -0.730132 0.169942 0.021984 -0.006586 7 8 9 10 11 12 1 C -0.001141 0.395129 0.444774 0.426199 -0.021169 -0.023089 2 C 0.024997 -0.031825 -0.056526 -0.040220 0.405936 0.411255 3 C -0.024862 0.012803 -0.002014 -0.022931 -0.036885 -0.051549 4 C 0.396486 0.001563 -0.008446 0.007651 -0.021150 0.026708 5 H -0.028025 -0.000021 0.000080 0.000170 0.000042 0.000161 6 H -0.025466 0.000081 0.000153 -0.001557 0.000449 -0.000219 7 H 0.537128 0.000008 -0.000075 0.000105 -0.000042 -0.000250 8 H 0.000008 0.569943 -0.026855 -0.030349 -0.004974 -0.006701 9 H -0.000075 -0.026855 0.534518 -0.032520 0.006905 -0.004568 10 H 0.000105 -0.030349 -0.032520 0.579986 -0.007399 0.007447 11 H -0.000042 -0.004974 0.006905 -0.007399 0.593212 -0.035882 12 H -0.000250 -0.006701 -0.004568 0.007447 -0.035882 0.580047 13 C -0.001988 0.002224 -0.001736 0.000926 -0.013670 -0.014161 14 H -0.000069 -0.000041 0.000052 0.000020 0.000465 0.003204 15 H 0.000651 -0.000007 0.000019 0.000046 0.002176 0.000922 16 H 0.001787 0.000014 0.000003 -0.000002 0.000062 -0.000105 17 Cl -0.009890 -0.000723 0.001700 -0.000720 0.023287 -0.001804 13 14 15 16 17 1 C -0.128472 -0.000588 0.002584 -0.001229 0.081278 2 C 0.272850 -0.009562 -0.018880 0.021120 0.041384 3 C -0.277033 -0.024969 -0.047158 -0.023913 -0.730132 4 C -0.071362 0.021853 -0.017034 -0.009269 0.169942 5 H -0.015300 0.000009 0.000799 0.000617 0.021984 6 H 0.013204 -0.000386 0.000133 -0.000118 -0.006586 7 H -0.001988 -0.000069 0.000651 0.001787 -0.009890 8 H 0.002224 -0.000041 -0.000007 0.000014 -0.000723 9 H -0.001736 0.000052 0.000019 0.000003 0.001700 10 H 0.000926 0.000020 0.000046 -0.000002 -0.000720 11 H -0.013670 0.000465 0.002176 0.000062 0.023287 12 H -0.014161 0.003204 0.000922 -0.000105 -0.001804 13 C 5.497677 0.406772 0.414408 0.408214 0.137224 14 H 0.406772 0.537873 -0.027370 -0.026063 -0.013792 15 H 0.414408 -0.027370 0.558786 -0.028314 0.029191 16 H 0.408214 -0.026063 -0.028314 0.533563 -0.012525 17 Cl 0.137224 -0.013792 0.029191 -0.012525 17.662895 Mulliken charges: 1 1 C -0.566599 2 C -0.180670 3 C 1.023708 4 C -0.636184 5 H 0.127732 6 H 0.131440 7 H 0.130644 8 H 0.119729 9 H 0.144534 10 H 0.113146 11 H 0.108637 12 H 0.108582 13 C -0.629778 14 H 0.132592 15 H 0.129046 16 H 0.136155 17 Cl -0.392714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189190 2 C 0.036549 3 C 1.023708 4 C -0.246368 13 C -0.231985 17 Cl -0.392714 Electronic spatial extent (au): = 802.2905 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8577 Y= -2.2649 Z= -0.0079 Tot= 2.4219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1204 YY= -48.2068 ZZ= -46.3859 XY= 1.5384 XZ= -0.2538 YZ= -0.1173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1173 YY= -0.9691 ZZ= 0.8518 XY= 1.5384 XZ= -0.2538 YZ= -0.1173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1402 YYY= 2.3595 ZZZ= -0.6046 XYY= 0.1468 XXY= -0.4570 XXZ= -0.3232 XZZ= -0.5388 YZZ= 0.9628 YYZ= 0.1751 XYZ= -0.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.1501 YYYY= -343.2231 ZZZZ= -240.9371 XXXY= -1.8485 XXXZ= -6.8428 YYYX= -8.5472 YYYZ= -0.0719 ZZZX= 1.1199 ZZZY= -0.3830 XXYY= -147.4331 XXZZ= -124.4018 YYZZ= -103.7421 XXYZ= -1.0369 YYXZ= 0.2717 ZZXY= -0.3168 N-N= 3.168931970423D+02 E-N=-2.184110397285D+03 KE= 6.553635119646D+02 B after Tr= -0.000052 -0.000223 -0.001142 Rot= 1.000000 0.000458 -0.000178 0.000539 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,2,B10,1,A9,8,D8,0 H,2,B11,1,A10,8,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 Cl,3,B16,4,A15,5,D14,0 Variables: B1=1.52798545 B2=1.53445002 B3=1.52400484 B4=1.09479586 B5=1.08892909 B6=1.09039937 B7=1.09209324 B8=1.09092772 B9=1.09169984 B10=1.09715033 B11=1.0930025 B12=1.52478125 B13=1.09056193 B14=1.09445616 B15=1.09033077 B16=1.87023116 A1=117.00318631 A2=113.47695311 A3=109.27080688 A4=111.8768308 A5=110.71358131 A6=109.91001522 A7=111.24155462 A8=112.11300499 A9=109.29247989 A10=109.58013917 A11=111.37315986 A12=111.17192856 A13=109.34229733 A14=111.09829716 A15=106.8372199 D1=-54.1737869 D2=-59.70859883 D3=60.33366994 D4=-178.8602097 D5=-177.43195487 D6=-58.00662051 D7=63.25957299 D8=61.8856411 D9=-54.21280857 D10=65.93540622 D11=177.65017182 D12=-62.77594672 D13=56.72335198 D14=-178.3973135 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C5H11Cl1\KDEGLOPPER\16- Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H11Cl Conformation B\\0 ,1\C,0.0022549384,-0.0051243278,0.0044797301\C,0.0023223573,0.00241937 05,1.532446555\C,1.369487504,-0.0034706959,2.2291255675\C,2.2741524419 ,-1.1452652188,1.7813785712\H,1.7846376346,-2.1002910635,1.9978938617\ H,2.484831953,-1.101317772,0.7139286478\H,3.2231758493,-1.1184097707,2 .3176659464\H,-1.0232097253,0.0460454246,-0.3676378819\H,0.5468380879, 0.851584718,-0.3950225902\H,0.4511402798,-0.9134597566,-0.402014103\H, -0.5321402799,-0.8827264522,1.8993326567\H,-0.5559369514,0.8695570429, 1.8944869826\C,1.2007135326,0.0102800192,3.7444750708\H,0.5866418931,0 .8526906311,4.0647651207\H,0.7096583624,-0.9145373749,4.0629274289\H,2 .1664417162,0.0758074293,4.2463679032\Cl,2.2453918726,1.5879901062,1.7 843687385\\Version=ES64L-G16RevC.01\State=1-A\HF=-657.4635563\RMSD=5.0 87e-09\RMSF=7.145e-06\Dipole=-0.4732755,-0.804478,0.1916101\Quadrupole =0.0238016,-0.7082249,0.6844232,-1.127229,0.1395863,-0.1995211\PG=C01 [X(C5H11Cl1)]\\@ The archive entry for this job was punched. The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 14 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 14 minutes 27.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 17:02:07 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199535/Gau-591795.chk" ---------------------- C5H11Cl Conformation B ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0022549384,-0.0051243278,0.0044797301 C,0,0.0023223573,0.0024193705,1.532446555 C,0,1.369487504,-0.0034706959,2.2291255675 C,0,2.2741524419,-1.1452652188,1.7813785712 H,0,1.7846376346,-2.1002910635,1.9978938617 H,0,2.484831953,-1.101317772,0.7139286478 H,0,3.2231758493,-1.1184097707,2.3176659464 H,0,-1.0232097253,0.0460454246,-0.3676378819 H,0,0.5468380879,0.851584718,-0.3950225902 H,0,0.4511402798,-0.9134597566,-0.402014103 H,0,-0.5321402799,-0.8827264522,1.8993326567 H,0,-0.5559369514,0.8695570429,1.8944869826 C,0,1.2007135326,0.0102800192,3.7444750708 H,0,0.5866418931,0.8526906311,4.0647651207 H,0,0.7096583624,-0.9145373749,4.0629274289 H,0,2.1664417162,0.0758074293,4.2463679032 Cl,0,2.2453918726,1.5879901062,1.7843687385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.528 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0921 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5345 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.093 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.524 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.5248 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.8702 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.91 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.2416 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 112.113 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.8883 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.3498 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.167 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0032 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.2925 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.5801 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 106.2069 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 107.9226 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.2888 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.477 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 110.6441 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 107.821 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 111.3732 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 106.8372 calculate D2E/DX2 analytically ! ! A18 A(13,3,17) 106.2902 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.2708 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.8768 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.7136 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.3959 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.2627 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.2246 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 111.1719 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 109.3423 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 111.0983 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.3386 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.4886 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 108.3154 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -177.432 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,11) 61.8856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -54.2128 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -58.0066 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,11) -178.689 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) 65.2125 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 63.2596 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,11) -57.4228 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,12) -173.5213 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -54.1738 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 179.7945 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 63.9473 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 68.1213 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,13) -57.9103 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,17) -173.7576 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -178.2386 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,13) 55.7297 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,17) -60.1175 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -59.7086 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 60.3337 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) -178.8602 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 65.9354 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -174.0223 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,7) -53.2162 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) -178.3973 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,6) -58.355 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,7) 62.4511 calculate D2E/DX2 analytically ! ! D28 D(2,3,13,14) -55.1497 calculate D2E/DX2 analytically ! ! D29 D(2,3,13,15) 64.4242 calculate D2E/DX2 analytically ! ! D30 D(2,3,13,16) -176.0765 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,14) 177.6502 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,15) -62.7759 calculate D2E/DX2 analytically ! ! D33 D(4,3,13,16) 56.7234 calculate D2E/DX2 analytically ! ! D34 D(17,3,13,14) 61.6469 calculate D2E/DX2 analytically ! ! D35 D(17,3,13,15) -178.7792 calculate D2E/DX2 analytically ! ! D36 D(17,3,13,16) -59.2799 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 0.002255 -0.005124 0.004480 2 6 0 0.002322 0.002419 1.532447 3 6 0 1.369488 -0.003471 2.229126 4 6 0 2.274152 -1.145265 1.781379 5 1 0 1.784638 -2.100291 1.997894 6 1 0 2.484832 -1.101318 0.713929 7 1 0 3.223176 -1.118410 2.317666 8 1 0 -1.023210 0.046045 -0.367638 9 1 0 0.546838 0.851585 -0.395023 10 1 0 0.451140 -0.913460 -0.402014 11 1 0 -0.532140 -0.882726 1.899333 12 1 0 -0.555937 0.869557 1.894487 13 6 0 1.200714 0.010280 3.744475 14 1 0 0.586642 0.852691 4.064765 15 1 0 0.709658 -0.914537 4.062927 16 1 0 2.166442 0.075807 4.246368 17 17 0 2.245392 1.587990 1.784369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527985 0.000000 3 C 2.611202 1.534450 0.000000 4 C 3.101420 2.557413 1.524005 0.000000 5 H 3.397103 2.795475 2.149994 1.094796 0.000000 6 H 2.805022 2.837439 2.178321 1.088929 1.771098 7 H 4.118806 3.499532 2.164969 1.090399 1.770801 8 H 1.092093 2.159616 3.531378 4.112188 4.252823 9 H 1.090928 2.175481 2.879935 3.421658 3.996469 10 H 1.091700 2.186872 2.931610 2.853824 2.991044 11 H 2.155512 1.097150 2.120859 2.821014 2.619091 12 H 2.156101 1.093003 2.140425 3.475875 3.782721 13 C 3.927353 2.515805 1.524781 2.518195 2.801075 14 H 4.190856 2.734415 2.171505 3.471797 3.798322 15 H 4.218821 2.782888 2.151336 2.776030 2.612653 16 H 4.762759 3.471911 2.170412 2.752961 3.152271 17 Cl 3.276840 2.758416 1.870231 2.733408 3.723077 6 7 8 9 10 6 H 0.000000 7 H 1.765621 0.000000 8 H 3.846113 5.157383 0.000000 9 H 2.966382 4.289795 1.764849 0.000000 10 H 2.327342 3.888810 1.759415 1.767651 0.000000 11 H 3.248859 3.785888 2.498584 3.071823 2.502795 12 H 3.811081 4.291012 2.452290 2.541317 3.076893 13 C 3.474021 2.720309 4.675103 4.274434 4.313760 14 H 4.318493 3.726782 4.784192 4.459965 4.805181 15 H 3.794986 3.066802 4.853397 4.797814 4.472419 16 H 3.736994 2.502545 5.609261 4.976691 5.052560 17 Cl 2.904402 2.926614 4.206243 2.859567 3.775826 11 12 13 14 15 11 H 0.000000 12 H 1.752452 0.000000 13 C 2.684175 2.691957 0.000000 14 H 2.992063 2.452729 1.090562 0.000000 15 H 2.494838 3.080074 1.094456 1.771505 0.000000 16 H 3.702662 3.684118 1.090331 1.769829 1.771059 17 Cl 3.719186 2.894083 2.724434 2.914159 3.716578 16 17 16 H 0.000000 17 Cl 2.890393 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254832 0.290814 -0.029926 2 6 0 1.105549 -0.463824 -0.696566 3 6 0 -0.259726 -0.412292 0.001937 4 6 0 -0.212845 -0.853694 1.459866 5 1 0 0.151367 -1.884727 1.513695 6 1 0 0.448460 -0.224208 2.053321 7 1 0 -1.207405 -0.818920 1.905525 8 1 0 3.154899 0.215383 -0.643814 9 1 0 2.017207 1.349023 0.087768 10 1 0 2.496972 -0.115162 0.954127 11 1 0 1.368117 -1.525998 -0.777696 12 1 0 0.973968 -0.101570 -1.719362 13 6 0 -1.296829 -1.205384 -0.785707 14 1 0 -1.356802 -0.858968 -1.818046 15 1 0 -1.015330 -2.262993 -0.793184 16 1 0 -2.284968 -1.117019 -0.333387 17 17 0 -0.840728 1.365379 -0.007445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9981080 2.3583335 1.8943269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8931970423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.98D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199535/Gau-591795.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -657.463556299 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 236 NOA= 29 NOB= 29 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.66596988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 6.24D+01 3.03D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 8.16D+00 5.09D-01. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 1.18D-01 5.61D-02. 51 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 2.56D-04 2.00D-03. 51 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 7.26D-07 1.37D-04. 25 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 1.00D-09 4.17D-06. 6 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 1.02D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 1.03D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 289 with 54 vectors. Isotropic polarizability for W= 0.000000 76.29 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52459 -10.24613 -10.18058 -10.17287 -10.17264 Alpha occ. eigenvalues -- -10.16257 -9.43928 -7.20319 -7.19435 -7.19428 Alpha occ. eigenvalues -- -0.86815 -0.77458 -0.74605 -0.70691 -0.64221 Alpha occ. eigenvalues -- -0.55007 -0.47963 -0.47094 -0.44977 -0.43433 Alpha occ. eigenvalues -- -0.40972 -0.39766 -0.37842 -0.37002 -0.35236 Alpha occ. eigenvalues -- -0.34580 -0.34289 -0.29267 -0.29144 Alpha virt. eigenvalues -- -0.00500 0.00567 0.01783 0.02364 0.03250 Alpha virt. eigenvalues -- 0.04519 0.05128 0.05675 0.06126 0.06418 Alpha virt. eigenvalues -- 0.07947 0.08895 0.09462 0.09724 0.10198 Alpha virt. eigenvalues -- 0.10802 0.11508 0.12614 0.12844 0.14150 Alpha virt. eigenvalues -- 0.15245 0.15402 0.16823 0.17168 0.18808 Alpha virt. eigenvalues -- 0.19376 0.19777 0.20529 0.21791 0.22345 Alpha virt. eigenvalues -- 0.23177 0.24153 0.24843 0.25018 0.25407 Alpha virt. eigenvalues -- 0.25656 0.27349 0.29647 0.30201 0.35645 Alpha virt. eigenvalues -- 0.37637 0.37977 0.40864 0.41195 0.41919 Alpha virt. eigenvalues -- 0.42783 0.44156 0.45194 0.46324 0.47873 Alpha virt. eigenvalues -- 0.48583 0.49434 0.50388 0.50998 0.51750 Alpha virt. eigenvalues -- 0.53690 0.55886 0.56715 0.57403 0.58151 Alpha virt. eigenvalues -- 0.59669 0.60632 0.61420 0.62816 0.63504 Alpha virt. eigenvalues -- 0.63846 0.65347 0.66915 0.68700 0.71090 Alpha virt. eigenvalues -- 0.72875 0.74293 0.74988 0.76419 0.79392 Alpha virt. eigenvalues -- 0.81744 0.82126 0.86958 0.88386 0.89059 Alpha virt. eigenvalues -- 0.91133 0.95901 0.98807 0.99595 1.04990 Alpha virt. eigenvalues -- 1.06805 1.08379 1.09581 1.10216 1.13046 Alpha virt. eigenvalues -- 1.17925 1.18881 1.21724 1.22893 1.24253 Alpha virt. eigenvalues -- 1.27497 1.28602 1.30465 1.31292 1.34153 Alpha virt. eigenvalues -- 1.38500 1.42659 1.43458 1.46417 1.47777 Alpha virt. eigenvalues -- 1.49931 1.50020 1.51204 1.70482 1.73090 Alpha virt. eigenvalues -- 1.77173 1.79701 1.80749 1.84884 1.86218 Alpha virt. eigenvalues -- 1.92107 1.93934 1.98045 2.04335 2.12353 Alpha virt. eigenvalues -- 2.15875 2.18070 2.20226 2.22499 2.24227 Alpha virt. eigenvalues -- 2.28194 2.28813 2.30521 2.32621 2.33916 Alpha virt. eigenvalues -- 2.35306 2.36447 2.37105 2.38077 2.38895 Alpha virt. eigenvalues -- 2.40449 2.41767 2.42338 2.44544 2.46612 Alpha virt. eigenvalues -- 2.49398 2.49855 2.52948 2.55987 2.59507 Alpha virt. eigenvalues -- 2.64296 2.67263 2.68704 2.69645 2.72683 Alpha virt. eigenvalues -- 2.74696 2.76507 2.81355 2.83620 2.85388 Alpha virt. eigenvalues -- 2.87753 2.89525 2.99243 3.13698 3.14852 Alpha virt. eigenvalues -- 3.20321 3.21103 3.22673 3.25324 3.28705 Alpha virt. eigenvalues -- 3.31246 3.33713 3.38465 3.40380 3.45313 Alpha virt. eigenvalues -- 3.47479 3.52135 3.53804 3.54674 3.56027 Alpha virt. eigenvalues -- 3.57930 3.59873 3.62242 3.63978 3.65294 Alpha virt. eigenvalues -- 3.72895 3.73957 3.77051 3.79347 3.83701 Alpha virt. eigenvalues -- 3.91293 4.04996 4.19633 4.20976 4.23661 Alpha virt. eigenvalues -- 4.23899 4.25910 4.28087 4.34394 4.42412 Alpha virt. eigenvalues -- 4.50778 4.55460 9.88460 23.67432 23.91746 Alpha virt. eigenvalues -- 23.97328 24.01419 24.07266 26.07468 26.15905 Alpha virt. eigenvalues -- 27.30705 215.88811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286885 -0.032530 0.096805 0.035887 -0.001101 0.006376 2 C -0.032530 5.643137 -0.367858 -0.049413 -0.013245 -0.019951 3 C 0.096805 -0.367858 6.579085 -0.048105 -0.030563 -0.024429 4 C 0.035887 -0.049413 -0.048105 5.375568 0.409237 0.416064 5 H -0.001101 -0.013245 -0.030563 0.409237 0.556024 -0.028599 6 H 0.006376 -0.019951 -0.024429 0.416064 -0.028599 0.539408 7 H -0.001141 0.024997 -0.024862 0.396486 -0.028025 -0.025466 8 H 0.395129 -0.031825 0.012803 0.001563 -0.000021 0.000081 9 H 0.444774 -0.056526 -0.002014 -0.008446 0.000080 0.000153 10 H 0.426199 -0.040220 -0.022931 0.007651 0.000170 -0.001557 11 H -0.021169 0.405936 -0.036885 -0.021150 0.000042 0.000449 12 H -0.023089 0.411255 -0.051549 0.026708 0.000161 -0.000219 13 C -0.128472 0.272850 -0.277033 -0.071362 -0.015300 0.013204 14 H -0.000588 -0.009562 -0.024969 0.021853 0.000009 -0.000386 15 H 0.002584 -0.018880 -0.047158 -0.017034 0.000799 0.000133 16 H -0.001229 0.021120 -0.023913 -0.009269 0.000617 -0.000118 17 Cl 0.081278 0.041384 -0.730132 0.169942 0.021984 -0.006586 7 8 9 10 11 12 1 C -0.001141 0.395129 0.444774 0.426199 -0.021169 -0.023089 2 C 0.024997 -0.031825 -0.056526 -0.040220 0.405936 0.411255 3 C -0.024862 0.012803 -0.002014 -0.022931 -0.036885 -0.051549 4 C 0.396486 0.001563 -0.008446 0.007651 -0.021150 0.026708 5 H -0.028025 -0.000021 0.000080 0.000170 0.000042 0.000161 6 H -0.025466 0.000081 0.000153 -0.001557 0.000449 -0.000219 7 H 0.537128 0.000008 -0.000075 0.000105 -0.000042 -0.000250 8 H 0.000008 0.569943 -0.026855 -0.030349 -0.004974 -0.006701 9 H -0.000075 -0.026855 0.534517 -0.032520 0.006905 -0.004568 10 H 0.000105 -0.030349 -0.032520 0.579986 -0.007399 0.007447 11 H -0.000042 -0.004974 0.006905 -0.007399 0.593212 -0.035882 12 H -0.000250 -0.006701 -0.004568 0.007447 -0.035882 0.580047 13 C -0.001988 0.002224 -0.001736 0.000926 -0.013670 -0.014161 14 H -0.000069 -0.000041 0.000052 0.000020 0.000465 0.003204 15 H 0.000651 -0.000007 0.000019 0.000046 0.002176 0.000922 16 H 0.001787 0.000014 0.000003 -0.000002 0.000062 -0.000105 17 Cl -0.009890 -0.000723 0.001700 -0.000720 0.023287 -0.001804 13 14 15 16 17 1 C -0.128472 -0.000588 0.002584 -0.001229 0.081278 2 C 0.272850 -0.009562 -0.018880 0.021120 0.041384 3 C -0.277033 -0.024969 -0.047158 -0.023913 -0.730132 4 C -0.071362 0.021853 -0.017034 -0.009269 0.169942 5 H -0.015300 0.000009 0.000799 0.000617 0.021984 6 H 0.013204 -0.000386 0.000133 -0.000118 -0.006586 7 H -0.001988 -0.000069 0.000651 0.001787 -0.009890 8 H 0.002224 -0.000041 -0.000007 0.000014 -0.000723 9 H -0.001736 0.000052 0.000019 0.000003 0.001700 10 H 0.000926 0.000020 0.000046 -0.000002 -0.000720 11 H -0.013670 0.000465 0.002176 0.000062 0.023287 12 H -0.014161 0.003204 0.000922 -0.000105 -0.001804 13 C 5.497676 0.406772 0.414408 0.408214 0.137224 14 H 0.406772 0.537873 -0.027370 -0.026063 -0.013792 15 H 0.414408 -0.027370 0.558787 -0.028314 0.029191 16 H 0.408214 -0.026063 -0.028314 0.533563 -0.012525 17 Cl 0.137224 -0.013792 0.029191 -0.012525 17.662895 Mulliken charges: 1 1 C -0.566599 2 C -0.180670 3 C 1.023708 4 C -0.636184 5 H 0.127732 6 H 0.131440 7 H 0.130644 8 H 0.119729 9 H 0.144534 10 H 0.113146 11 H 0.108637 12 H 0.108582 13 C -0.629777 14 H 0.132592 15 H 0.129046 16 H 0.136155 17 Cl -0.392714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189190 2 C 0.036548 3 C 1.023708 4 C -0.246367 13 C -0.231985 17 Cl -0.392714 APT charges: 1 1 C 0.045323 2 C 0.042282 3 C 0.483578 4 C -0.025832 5 H -0.011647 6 H 0.008543 7 H 0.002952 8 H -0.019947 9 H 0.008568 10 H -0.015813 11 H -0.039493 12 H -0.023560 13 C -0.015427 14 H 0.002916 15 H -0.012009 16 H -0.000935 17 Cl -0.429500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018131 2 C -0.020770 3 C 0.483578 4 C -0.025983 13 C -0.025455 17 Cl -0.429500 Electronic spatial extent (au): = 802.2905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8577 Y= -2.2649 Z= -0.0079 Tot= 2.4219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1204 YY= -48.2068 ZZ= -46.3859 XY= 1.5384 XZ= -0.2538 YZ= -0.1173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1173 YY= -0.9691 ZZ= 0.8518 XY= 1.5384 XZ= -0.2538 YZ= -0.1173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1402 YYY= 2.3595 ZZZ= -0.6046 XYY= 0.1468 XXY= -0.4570 XXZ= -0.3232 XZZ= -0.5388 YZZ= 0.9628 YYZ= 0.1751 XYZ= -0.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.1501 YYYY= -343.2231 ZZZZ= -240.9371 XXXY= -1.8485 XXXZ= -6.8428 YYYX= -8.5472 YYYZ= -0.0719 ZZZX= 1.1199 ZZZY= -0.3830 XXYY= -147.4331 XXZZ= -124.4018 YYZZ= -103.7421 XXYZ= -1.0369 YYXZ= 0.2717 ZZXY= -0.3168 N-N= 3.168931970423D+02 E-N=-2.184110395506D+03 KE= 6.553635112476D+02 Exact polarizability: 78.433 -1.144 79.926 0.357 0.137 70.506 Approx polarizability: 103.560 -6.442 120.359 -0.134 -0.070 100.559 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7609 0.0002 0.0014 0.0017 4.5537 11.0117 Low frequencies --- 108.9212 204.6887 236.1999 Diagonal vibrational polarizability: 2.6352957 6.0469324 0.9777441 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 -- 108.9198 204.6886 236.1995 Red. masses -- 1.8857 1.6385 1.3847 Frc consts -- 0.0132 0.0404 0.0455 IR Inten -- 0.2948 0.7468 0.1279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 -0.10 -0.11 0.09 0.05 -0.08 0.02 0.07 2 6 0.01 -0.08 0.06 -0.02 0.00 -0.00 -0.02 0.02 -0.03 3 6 -0.01 -0.03 0.01 -0.01 -0.04 0.00 -0.01 -0.01 -0.02 4 6 -0.08 -0.06 0.01 0.01 -0.04 -0.00 0.08 -0.04 -0.03 5 1 -0.19 -0.10 -0.01 -0.11 -0.08 -0.03 0.47 0.10 -0.06 6 1 -0.03 -0.14 0.04 0.11 -0.12 -0.03 -0.20 0.18 0.03 7 1 -0.09 0.03 -0.01 0.03 0.07 0.05 0.04 -0.45 -0.08 8 1 0.00 -0.06 0.02 -0.19 0.58 -0.14 0.04 -0.14 0.26 9 1 -0.07 0.20 -0.51 -0.39 -0.02 0.47 -0.02 0.06 -0.12 10 1 -0.15 0.53 0.08 0.19 -0.20 -0.14 -0.31 0.15 0.18 11 1 0.09 -0.08 0.31 0.06 0.02 -0.03 0.00 0.03 -0.07 12 1 0.01 -0.32 -0.02 -0.04 0.03 0.01 0.00 0.07 -0.02 13 6 -0.01 0.02 -0.04 -0.06 -0.01 0.04 -0.06 -0.00 0.04 14 1 -0.00 0.08 -0.02 -0.11 -0.00 0.04 0.04 -0.18 -0.02 15 1 -0.03 0.02 -0.09 -0.08 -0.02 0.02 -0.21 -0.04 0.25 16 1 -0.02 0.01 -0.04 -0.04 0.00 0.09 -0.08 0.21 -0.03 17 17 0.07 -0.01 0.02 0.08 -0.01 -0.04 0.04 0.00 -0.02 4 5 6 A A A Frequencies -- 255.5955 286.4016 298.0528 Red. masses -- 1.2128 1.1242 2.4028 Frc consts -- 0.0467 0.0543 0.1258 IR Inten -- 0.0519 0.0269 0.7117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.07 -0.01 -0.01 -0.03 0.06 0.01 0.01 2 6 -0.00 -0.01 0.00 -0.01 -0.04 0.01 0.07 -0.11 0.10 3 6 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.03 0.01 0.03 4 6 -0.07 0.02 0.02 -0.03 0.04 0.02 0.12 -0.06 0.01 5 1 0.04 0.06 0.08 0.38 0.19 0.12 0.24 -0.02 -0.08 6 1 -0.19 0.11 0.06 -0.37 0.34 0.09 0.10 -0.02 -0.00 7 1 -0.11 -0.08 -0.07 -0.11 -0.34 -0.11 0.14 -0.19 0.08 8 1 -0.06 0.16 -0.21 -0.06 0.12 -0.13 -0.01 0.18 -0.12 9 1 -0.05 -0.02 0.09 -0.09 -0.04 0.08 -0.07 -0.03 0.10 10 1 0.20 -0.09 -0.15 0.12 -0.08 -0.09 0.26 -0.01 -0.05 11 1 -0.01 -0.01 0.00 -0.01 -0.05 0.07 0.05 -0.13 0.32 12 1 -0.04 -0.02 0.00 -0.02 -0.10 -0.01 0.14 -0.30 0.02 13 6 0.04 -0.02 -0.03 0.02 0.00 -0.04 -0.07 0.20 -0.02 14 1 0.42 -0.34 -0.16 -0.15 0.22 0.05 0.04 0.26 -0.00 15 1 -0.18 -0.08 0.39 0.20 0.05 -0.31 -0.33 0.13 -0.05 16 1 -0.07 0.33 -0.35 0.06 -0.27 0.09 -0.07 0.43 -0.06 17 17 0.00 0.00 0.03 0.02 0.00 0.01 -0.09 -0.03 -0.04 7 8 9 A A A Frequencies -- 326.5612 364.6583 397.0864 Red. masses -- 2.6235 3.1582 2.4583 Frc consts -- 0.1648 0.2474 0.2284 IR Inten -- 0.6779 5.8345 0.4198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.06 -0.07 -0.05 0.01 -0.11 -0.04 -0.02 2 6 0.02 -0.12 -0.05 -0.02 -0.13 0.06 -0.15 0.04 0.03 3 6 0.00 -0.02 -0.10 -0.03 0.02 -0.02 -0.05 -0.01 0.13 4 6 0.11 0.22 -0.04 0.09 -0.10 -0.07 0.11 -0.03 0.15 5 1 -0.00 0.19 0.17 0.10 -0.11 -0.29 0.10 -0.04 0.09 6 1 0.24 0.30 -0.28 0.19 -0.21 -0.07 0.23 -0.05 0.03 7 1 0.17 0.46 0.07 0.16 -0.18 0.07 0.18 -0.01 0.33 8 1 -0.03 0.08 0.19 -0.09 0.08 -0.04 -0.12 -0.15 -0.02 9 1 -0.25 -0.04 0.03 -0.18 -0.08 0.05 -0.02 -0.01 -0.08 10 1 -0.20 0.01 0.09 0.03 -0.04 -0.01 -0.14 -0.00 -0.00 11 1 0.02 -0.13 0.11 -0.07 -0.17 0.33 -0.15 0.05 -0.13 12 1 0.13 -0.23 -0.10 0.09 -0.37 -0.04 -0.27 0.16 0.09 13 6 -0.01 -0.00 -0.11 0.09 -0.14 -0.00 0.11 0.06 -0.12 14 1 0.07 -0.03 -0.12 0.11 -0.28 -0.05 0.41 0.21 -0.09 15 1 -0.06 -0.02 -0.07 0.28 -0.09 0.13 0.13 0.06 -0.22 16 1 -0.03 0.06 -0.18 0.04 -0.28 -0.08 -0.03 -0.02 -0.40 17 17 0.00 -0.04 0.09 -0.04 0.19 0.01 0.03 -0.01 -0.05 10 11 12 A A A Frequencies -- 488.2633 540.3748 768.2682 Red. masses -- 2.7735 3.4178 2.1005 Frc consts -- 0.3896 0.5880 0.7305 IR Inten -- 0.6623 30.7497 6.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.05 -0.03 -0.06 -0.04 -0.01 0.06 0.04 -0.01 2 6 0.05 -0.09 -0.17 -0.10 0.03 0.07 0.07 0.02 -0.16 3 6 0.18 0.01 0.03 -0.06 0.31 -0.01 -0.08 0.13 0.01 4 6 -0.06 -0.03 0.05 -0.01 0.04 -0.15 0.00 -0.03 0.17 5 1 -0.17 -0.07 0.09 -0.01 0.03 -0.47 -0.00 -0.04 0.03 6 1 -0.18 -0.12 0.28 0.02 -0.14 0.01 0.02 -0.11 0.24 7 1 -0.18 0.01 -0.23 0.01 -0.11 -0.09 0.02 -0.10 0.22 8 1 0.04 0.15 0.22 -0.11 -0.05 -0.07 0.26 0.11 0.27 9 1 -0.37 -0.10 -0.00 0.01 -0.02 0.06 0.09 0.01 0.22 10 1 -0.36 -0.07 0.02 -0.01 -0.09 -0.04 -0.27 -0.23 -0.04 11 1 0.03 -0.10 -0.21 -0.25 -0.03 0.38 0.07 -0.01 0.29 12 1 -0.04 -0.05 -0.14 0.03 -0.23 -0.04 0.12 -0.36 -0.30 13 6 0.16 0.12 0.11 0.11 0.08 0.09 -0.09 -0.04 -0.06 14 1 0.14 0.15 0.12 0.05 -0.11 0.03 -0.03 -0.11 -0.09 15 1 0.09 0.10 0.07 0.36 0.15 0.28 0.08 0.01 0.01 16 1 0.18 0.17 0.14 0.08 -0.08 0.06 -0.15 -0.18 -0.17 17 17 -0.04 0.01 -0.01 0.04 -0.12 0.00 0.00 -0.01 -0.00 13 14 15 A A A Frequencies -- 797.2953 919.8754 943.9281 Red. masses -- 1.3737 2.0384 1.5007 Frc consts -- 0.5145 1.0162 0.7878 IR Inten -- 14.4748 4.4368 0.1768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 -0.08 -0.07 -0.00 -0.01 0.00 0.01 2 6 -0.07 0.10 0.02 0.01 0.05 0.07 0.00 0.00 -0.01 3 6 0.07 -0.08 -0.02 0.12 0.12 -0.08 -0.06 -0.02 -0.09 4 6 0.02 -0.02 -0.02 0.07 -0.02 0.12 -0.04 -0.11 0.05 5 1 -0.05 -0.03 0.17 -0.10 -0.08 0.16 0.12 -0.03 0.44 6 1 -0.06 0.05 -0.00 -0.08 -0.12 0.41 0.03 0.22 -0.37 7 1 -0.04 0.10 -0.16 -0.07 0.04 -0.19 0.08 0.10 0.29 8 1 -0.09 -0.25 -0.03 -0.24 -0.06 -0.23 -0.06 -0.04 -0.06 9 1 0.36 0.08 0.24 -0.15 -0.06 -0.19 0.04 0.01 -0.03 10 1 -0.16 -0.33 -0.13 0.16 0.14 0.02 0.07 0.02 0.00 11 1 0.11 0.10 0.48 -0.17 0.01 0.03 0.03 0.01 -0.01 12 1 -0.05 -0.37 -0.15 0.24 0.14 0.07 0.10 0.01 -0.02 13 6 0.03 -0.00 0.01 -0.04 -0.05 -0.12 0.05 0.11 -0.01 14 1 -0.01 0.06 0.03 -0.38 -0.23 -0.16 -0.20 -0.27 -0.12 15 1 -0.14 -0.05 -0.05 -0.16 -0.09 0.03 0.29 0.17 0.35 16 1 0.08 0.14 0.09 0.10 0.08 0.18 0.15 -0.04 0.22 17 17 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 1012.7519 1015.9959 1075.5722 Red. masses -- 1.5434 1.3251 1.8313 Frc consts -- 0.9327 0.8059 1.2482 IR Inten -- 1.0450 3.4444 1.3326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.06 -0.09 -0.01 0.02 -0.02 -0.04 -0.13 2 6 0.13 0.02 0.04 0.09 -0.00 -0.02 0.08 0.05 0.13 3 6 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.05 0.01 0.09 4 6 -0.10 0.06 0.03 0.03 0.01 -0.00 0.03 -0.03 -0.07 5 1 0.14 0.11 -0.41 -0.06 -0.02 0.02 -0.01 -0.03 0.20 6 1 0.18 -0.09 -0.12 -0.05 -0.03 0.11 -0.07 0.12 -0.11 7 1 0.10 -0.24 0.48 -0.04 0.02 -0.15 -0.01 0.17 -0.20 8 1 -0.09 -0.15 -0.04 -0.30 -0.27 -0.26 0.23 0.12 0.23 9 1 0.04 -0.01 0.03 0.20 0.06 -0.06 -0.23 -0.12 0.09 10 1 -0.16 -0.19 -0.11 0.18 -0.05 -0.06 -0.43 -0.19 -0.08 11 1 0.35 0.09 -0.04 0.37 0.07 -0.04 0.11 0.06 0.01 12 1 0.02 0.08 0.08 0.29 0.08 -0.02 -0.24 0.09 0.19 13 6 0.04 -0.02 -0.03 -0.07 0.04 0.06 -0.09 0.03 -0.04 14 1 -0.16 -0.01 -0.01 0.26 0.02 0.03 -0.07 -0.22 -0.12 15 1 -0.18 -0.08 -0.02 0.27 0.12 0.02 0.22 0.11 0.16 16 1 0.15 0.17 0.18 -0.25 -0.27 -0.28 -0.14 -0.25 -0.08 17 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 1078.7771 1169.7677 1213.3907 Red. masses -- 1.5888 1.9346 2.5085 Frc consts -- 1.0894 1.5597 2.1760 IR Inten -- 3.8795 43.7750 8.4752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.03 -0.04 0.08 -0.00 -0.02 -0.02 0.10 2 6 0.07 0.13 -0.00 0.04 -0.13 0.01 -0.01 0.03 -0.11 3 6 -0.06 0.02 -0.00 -0.02 0.19 0.04 0.23 0.05 0.18 4 6 -0.02 -0.06 -0.02 0.01 -0.10 -0.04 -0.11 -0.03 -0.06 5 1 0.04 -0.02 0.23 0.04 -0.05 0.40 0.24 0.10 -0.03 6 1 -0.02 0.15 -0.24 -0.11 0.21 -0.23 0.12 0.11 -0.44 7 1 0.03 0.10 0.08 0.02 0.23 -0.03 0.06 0.05 0.28 8 1 0.01 0.17 -0.02 -0.06 -0.19 0.00 -0.19 -0.04 -0.16 9 1 -0.35 -0.15 -0.19 0.31 0.13 0.16 0.04 0.02 -0.17 10 1 -0.01 0.14 0.06 -0.03 -0.18 -0.11 0.30 0.15 0.08 11 1 -0.18 0.05 0.25 0.09 -0.08 -0.27 -0.16 -0.03 0.16 12 1 0.41 -0.02 -0.10 -0.11 0.15 0.12 -0.21 -0.20 -0.16 13 6 0.02 -0.06 0.07 0.03 -0.09 0.01 -0.08 -0.01 -0.04 14 1 0.23 0.29 0.17 -0.02 0.19 0.10 -0.09 -0.17 -0.10 15 1 -0.18 -0.10 -0.23 -0.28 -0.16 -0.21 0.01 -0.00 -0.00 16 1 -0.05 0.11 -0.11 0.03 0.18 -0.03 -0.13 -0.20 -0.11 17 17 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 1250.2299 1320.6293 1379.2682 Red. masses -- 2.4539 1.2221 1.4396 Frc consts -- 2.2599 1.2558 1.6136 IR Inten -- 5.8042 6.7250 0.7788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.03 -0.07 0.03 0.02 -0.01 -0.05 2 6 0.05 0.02 -0.10 -0.05 0.01 0.00 -0.16 -0.04 0.01 3 6 -0.18 -0.03 0.24 0.01 0.06 -0.08 0.06 0.02 0.04 4 6 0.08 0.02 -0.06 0.00 -0.02 0.01 -0.02 -0.02 0.02 5 1 -0.17 -0.06 -0.02 0.01 -0.01 0.07 0.12 0.03 -0.14 6 1 -0.13 0.09 0.08 -0.03 -0.00 0.04 0.07 0.05 -0.16 7 1 -0.07 0.11 -0.37 0.02 0.03 0.05 -0.05 0.09 -0.07 8 1 -0.08 0.05 -0.08 -0.01 0.13 -0.05 0.15 0.10 0.13 9 1 -0.02 -0.02 -0.15 -0.15 -0.09 -0.12 0.03 -0.03 0.18 10 1 0.19 0.12 0.06 0.06 0.17 0.12 -0.05 0.13 0.03 11 1 0.36 0.08 0.09 0.70 0.20 0.03 0.47 0.12 -0.04 12 1 0.05 -0.09 -0.13 -0.52 -0.16 0.00 0.71 0.17 -0.03 13 6 0.07 0.01 -0.10 -0.00 -0.02 0.02 -0.01 -0.01 -0.02 14 1 -0.36 -0.09 -0.10 0.04 0.05 0.04 0.02 -0.00 -0.01 15 1 -0.17 -0.05 0.23 0.04 -0.00 -0.08 0.02 -0.00 0.01 16 1 0.24 0.11 0.28 -0.03 0.09 -0.06 0.02 0.02 0.05 17 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 1406.8755 1416.5563 1425.5427 Red. masses -- 1.2590 1.2344 1.2247 Frc consts -- 1.4682 1.4594 1.4664 IR Inten -- 10.8253 7.4551 6.4860 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.11 -0.07 -0.05 0.00 -0.01 -0.01 2 6 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.00 3 6 0.01 0.00 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.01 4 6 -0.01 0.03 -0.09 -0.00 0.01 -0.00 -0.01 0.04 -0.09 5 1 -0.01 0.04 0.41 -0.01 0.00 0.06 -0.06 0.03 0.42 6 1 -0.06 -0.25 0.27 0.03 -0.05 0.02 -0.05 -0.25 0.27 7 1 0.16 -0.14 0.31 -0.00 -0.05 -0.00 0.15 -0.20 0.30 8 1 -0.03 -0.04 -0.06 0.23 0.35 0.37 0.03 0.05 0.02 9 1 -0.05 -0.01 -0.01 0.55 0.07 0.16 0.04 -0.01 0.06 10 1 -0.06 -0.03 0.00 0.40 0.35 0.02 -0.01 0.06 0.02 11 1 0.02 0.00 0.02 -0.08 -0.02 0.01 0.09 0.02 0.06 12 1 0.09 0.04 -0.01 -0.11 -0.02 0.01 0.12 0.09 0.02 13 6 -0.07 -0.06 -0.06 -0.01 -0.01 -0.00 0.06 0.06 0.04 14 1 0.25 0.31 0.06 0.05 0.05 0.01 -0.22 -0.29 -0.06 15 1 0.34 0.06 0.27 0.08 0.02 0.03 -0.36 -0.07 -0.20 16 1 0.13 0.24 0.29 0.01 0.05 0.04 -0.10 -0.28 -0.23 17 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1471.8992 1484.0542 1488.5688 Red. masses -- 1.0637 1.0531 1.0514 Frc consts -- 1.3578 1.3666 1.3726 IR Inten -- 0.0715 1.5933 4.1440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 2 6 -0.01 -0.03 -0.05 0.00 -0.02 -0.03 0.01 -0.02 -0.02 3 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 4 6 0.02 0.01 0.01 -0.03 0.01 0.02 -0.00 -0.03 -0.00 5 1 -0.33 -0.11 -0.01 0.30 0.12 0.14 0.21 0.05 -0.18 6 1 -0.03 0.19 -0.14 0.30 -0.28 -0.05 -0.21 0.01 0.19 7 1 0.01 -0.27 0.03 -0.13 0.02 -0.25 0.06 0.39 0.12 8 1 0.04 0.01 0.06 0.08 -0.12 0.13 -0.03 0.13 -0.06 9 1 -0.01 0.01 -0.10 -0.12 -0.02 -0.05 0.10 0.02 -0.04 10 1 0.05 -0.10 -0.05 0.15 -0.08 -0.07 -0.08 0.00 0.02 11 1 0.04 -0.05 0.47 0.04 -0.03 0.38 0.01 -0.03 0.26 12 1 -0.06 0.45 0.15 -0.11 0.34 0.12 -0.09 0.24 0.09 13 6 -0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.01 0.03 -0.02 14 1 0.08 -0.24 -0.07 -0.18 0.27 0.10 0.40 -0.04 -0.06 15 1 0.19 0.05 -0.31 -0.07 -0.03 0.29 -0.27 -0.05 0.01 16 1 0.04 0.24 0.08 -0.07 -0.09 -0.17 0.12 -0.34 0.34 17 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.9093 1502.0140 1508.3709 Red. masses -- 1.0554 1.0403 1.0531 Frc consts -- 1.3915 1.3828 1.4117 IR Inten -- 6.0171 11.0667 10.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.02 -0.03 0.02 0.01 -0.00 -0.04 2 6 0.01 0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.01 -0.03 3 6 -0.03 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.00 4 6 -0.03 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 5 1 0.43 0.15 0.03 0.10 0.03 -0.06 -0.05 -0.03 -0.13 6 1 0.06 -0.27 0.18 -0.03 -0.03 0.06 -0.18 0.12 0.07 7 1 -0.03 0.34 -0.08 0.01 0.12 0.02 0.07 0.11 0.12 8 1 0.02 -0.12 0.05 -0.17 0.46 -0.32 -0.09 -0.32 -0.12 9 1 -0.08 -0.02 0.05 0.36 0.08 -0.13 -0.13 -0.10 0.60 10 1 0.09 0.01 -0.02 -0.43 -0.01 0.12 -0.06 0.47 0.19 11 1 -0.03 -0.01 -0.03 -0.05 -0.04 0.10 -0.05 -0.04 0.17 12 1 0.00 -0.04 -0.02 0.03 0.13 0.05 -0.09 0.13 0.03 13 6 -0.01 -0.00 0.03 0.02 -0.02 0.01 0.01 -0.01 0.00 14 1 -0.02 -0.35 -0.10 -0.29 0.07 0.05 -0.15 0.08 0.04 15 1 0.26 0.07 -0.43 0.17 0.03 0.06 0.07 0.01 0.08 16 1 0.03 0.36 0.02 -0.09 0.20 -0.25 -0.05 0.07 -0.13 17 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1514.8139 3003.7993 3023.0749 Red. masses -- 1.0504 1.0665 1.0415 Frc consts -- 1.4201 5.6695 5.6080 IR Inten -- 1.0394 18.0213 10.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 2 6 0.02 -0.01 -0.00 0.02 -0.06 -0.03 -0.00 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.01 -0.03 0.02 5 1 0.03 0.04 0.23 0.03 -0.09 0.00 -0.20 0.56 -0.02 6 1 0.38 -0.18 -0.22 0.02 0.02 0.01 -0.15 -0.15 -0.13 7 1 -0.16 -0.28 -0.30 -0.04 0.00 0.01 0.26 -0.02 -0.11 8 1 -0.16 0.05 -0.26 0.05 -0.00 -0.04 0.02 -0.00 -0.01 9 1 0.09 -0.02 0.24 0.01 -0.05 -0.00 -0.00 0.02 0.00 10 1 -0.28 0.24 0.17 0.00 -0.01 0.02 0.01 -0.01 0.03 11 1 -0.02 -0.01 -0.03 -0.23 0.90 0.06 0.01 -0.03 -0.00 12 1 -0.06 -0.03 -0.00 0.04 -0.12 0.28 -0.00 0.01 -0.01 13 6 -0.02 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 14 1 0.26 -0.12 -0.06 -0.00 0.02 -0.05 -0.01 0.11 -0.28 15 1 -0.09 -0.02 -0.12 0.04 -0.13 0.00 0.15 -0.55 0.00 16 1 0.09 -0.09 0.24 -0.04 0.01 0.02 -0.26 0.03 0.13 17 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3029.7625 3036.1020 3055.3257 Red. masses -- 1.0417 1.0359 1.0942 Frc consts -- 5.6341 5.6261 6.0179 IR Inten -- 37.6472 23.0116 8.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.04 -0.02 -0.02 -0.01 -0.01 0.02 2 6 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.05 -0.07 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.01 -0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 5 1 -0.19 0.54 -0.02 0.04 -0.10 0.00 -0.01 0.02 -0.00 6 1 -0.15 -0.15 -0.13 0.01 0.01 0.01 0.01 0.01 0.01 7 1 0.27 -0.02 -0.11 -0.04 0.00 0.02 -0.02 -0.00 0.01 8 1 0.06 -0.01 -0.05 0.49 -0.05 -0.35 0.13 -0.02 -0.09 9 1 -0.01 0.03 0.00 -0.12 0.49 0.05 -0.03 0.12 0.02 10 1 0.02 -0.03 0.07 0.12 -0.23 0.54 -0.04 0.07 -0.16 11 1 -0.04 0.16 0.01 0.00 -0.02 -0.00 0.07 -0.27 -0.03 12 1 0.01 -0.02 0.05 -0.01 0.02 -0.06 0.11 -0.31 0.85 13 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.11 0.29 -0.00 0.01 -0.02 -0.00 0.02 -0.06 15 1 -0.14 0.52 -0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 16 1 0.27 -0.03 -0.13 -0.01 0.00 0.01 -0.01 -0.00 0.01 17 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 3090.0393 3091.7571 3096.0657 Red. masses -- 1.0958 1.0994 1.0938 Frc consts -- 6.1646 6.1919 6.1772 IR Inten -- 5.5111 31.0326 24.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 -0.04 0.00 0.07 -0.00 -0.00 0.01 2 6 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.02 0.03 0.02 -0.01 0.00 0.00 -0.05 0.05 0.04 5 1 0.07 -0.21 0.01 0.01 -0.02 0.00 0.15 -0.44 0.03 6 1 -0.13 -0.11 -0.10 0.02 0.02 0.02 -0.22 -0.19 -0.18 7 1 0.29 -0.01 -0.12 0.11 -0.00 -0.05 0.62 -0.01 -0.27 8 1 -0.27 0.03 0.18 0.54 -0.05 -0.37 0.07 -0.01 -0.05 9 1 -0.00 0.02 -0.01 0.03 -0.18 -0.00 0.00 -0.01 0.00 10 1 0.07 -0.11 0.26 -0.12 0.20 -0.46 -0.02 0.04 -0.10 11 1 -0.00 0.01 -0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 12 1 0.01 -0.02 0.06 -0.03 0.07 -0.20 0.00 -0.01 0.02 13 6 0.04 -0.05 0.02 0.03 -0.03 0.01 -0.02 0.03 -0.02 14 1 -0.01 0.14 -0.43 -0.01 0.07 -0.23 0.01 -0.09 0.28 15 1 -0.12 0.44 0.00 -0.07 0.26 0.00 0.07 -0.25 -0.00 16 1 -0.39 0.03 0.19 -0.25 0.02 0.12 0.15 -0.01 -0.08 17 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3105.7586 3114.8923 3124.2095 Red. masses -- 1.1021 1.1032 1.1016 Frc consts -- 6.2635 6.3066 6.3350 IR Inten -- 22.4524 19.3981 15.5768 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 2 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.08 -0.05 -0.02 5 1 -0.01 0.02 -0.00 0.02 -0.04 0.00 -0.05 0.08 -0.01 6 1 0.05 0.05 0.04 -0.06 -0.06 -0.06 0.51 0.49 0.45 7 1 0.06 -0.00 -0.03 0.02 0.00 -0.01 0.46 -0.03 -0.21 8 1 -0.19 0.00 0.14 0.01 -0.00 -0.01 -0.02 0.00 0.02 9 1 -0.18 0.80 0.09 -0.01 0.02 0.00 0.01 -0.06 -0.01 10 1 -0.09 0.16 -0.42 -0.01 0.02 -0.05 0.02 -0.04 0.10 11 1 -0.03 0.12 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 12 1 -0.02 0.04 -0.12 -0.00 0.01 -0.04 0.00 -0.01 0.02 13 6 0.01 -0.00 -0.00 -0.05 -0.01 0.08 -0.01 0.00 0.01 14 1 0.00 0.00 -0.01 -0.04 0.22 -0.63 -0.00 0.02 -0.05 15 1 -0.01 0.04 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 16 1 -0.05 0.00 0.02 0.65 -0.07 -0.30 0.07 -0.01 -0.03 17 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 17 and mass 34.96885 Molecular mass: 106.05493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 601.960028 765.261232 952.708449 X 0.983423 0.181180 0.007259 Y -0.181200 0.983444 0.002217 Z -0.006737 -0.003496 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14389 0.11318 0.09091 Rotational constants (GHZ): 2.99811 2.35833 1.89433 Zero-point vibrational energy 394396.5 (Joules/Mol) 94.26302 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 156.71 294.50 339.84 367.74 412.07 (Kelvin) 428.83 469.85 524.66 571.32 702.50 777.48 1105.37 1147.13 1323.50 1358.10 1457.12 1461.79 1547.51 1552.12 1683.03 1745.80 1798.80 1900.09 1984.46 2024.18 2038.11 2051.04 2117.73 2135.22 2141.72 2152.28 2161.06 2170.21 2179.48 4321.80 4349.53 4359.15 4368.27 4395.93 4445.88 4448.35 4454.55 4468.49 4481.64 4495.04 Zero-point correction= 0.150218 (Hartree/Particle) Thermal correction to Energy= 0.158151 Thermal correction to Enthalpy= 0.159095 Thermal correction to Gibbs Free Energy= 0.118613 Sum of electronic and zero-point Energies= -657.313339 Sum of electronic and thermal Energies= -657.305405 Sum of electronic and thermal Enthalpies= -657.304461 Sum of electronic and thermal Free Energies= -657.344943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.241 29.016 85.201 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.575 Vibrational 97.464 23.054 17.733 Vibration 1 0.606 1.942 3.288 Vibration 2 0.640 1.833 2.091 Vibration 3 0.655 1.785 1.831 Vibration 4 0.666 1.753 1.692 Vibration 5 0.684 1.699 1.495 Vibration 6 0.691 1.677 1.428 Vibration 7 0.710 1.622 1.277 Vibration 8 0.738 1.545 1.102 Vibration 9 0.764 1.476 0.973 Vibration 10 0.844 1.276 0.688 Vibration 11 0.895 1.161 0.564 Q Log10(Q) Ln(Q) Total Bot 0.276534D-54 -54.558252 -125.625018 Total V=0 0.344371D+15 14.537026 33.472740 Vib (Bot) 0.271634D-67 -67.566016 -155.576502 Vib (Bot) 1 0.188082D+01 0.274347 0.631707 Vib (Bot) 2 0.972375D+00 -0.012166 -0.028014 Vib (Bot) 3 0.831576D+00 -0.080098 -0.184433 Vib (Bot) 4 0.761552D+00 -0.118300 -0.272397 Vib (Bot) 5 0.669013D+00 -0.174565 -0.401952 Vib (Bot) 6 0.638761D+00 -0.194662 -0.448225 Vib (Bot) 7 0.573368D+00 -0.241567 -0.556228 Vib (Bot) 8 0.501070D+00 -0.300101 -0.691009 Vib (Bot) 9 0.449815D+00 -0.346966 -0.798919 Vib (Bot) 10 0.340097D+00 -0.468397 -1.078525 Vib (Bot) 11 0.293090D+00 -0.532999 -1.227275 Vib (V=0) 0.338269D+02 1.529262 3.521255 Vib (V=0) 1 0.244614D+01 0.388482 0.894513 Vib (V=0) 2 0.159339D+01 0.202323 0.465867 Vib (V=0) 3 0.147032D+01 0.167412 0.385479 Vib (V=0) 4 0.141102D+01 0.149534 0.344314 Vib (V=0) 5 0.133521D+01 0.125550 0.289090 Vib (V=0) 6 0.131118D+01 0.117663 0.270929 Vib (V=0) 7 0.126076D+01 0.100631 0.231712 Vib (V=0) 8 0.120786D+01 0.082018 0.188854 Vib (V=0) 9 0.117256D+01 0.069134 0.159187 Vib (V=0) 10 0.110470D+01 0.043246 0.099577 Vib (V=0) 11 0.107957D+01 0.033251 0.076563 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429289D+08 7.632750 17.575057 Rotational 0.237145D+06 5.375014 12.376428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003017 0.000007319 -0.000019679 2 6 0.000001759 -0.000003570 -0.000004181 3 6 -0.000005411 0.000009524 -0.000008022 4 6 0.000007628 0.000000676 0.000005815 5 1 -0.000009964 -0.000004461 0.000003748 6 1 -0.000001853 0.000004586 -0.000006967 7 1 0.000001529 0.000005405 0.000004553 8 1 -0.000008345 -0.000006007 0.000002406 9 1 0.000003357 -0.000001752 0.000011461 10 1 0.000003999 -0.000006801 0.000002410 11 1 0.000003124 -0.000009070 0.000005906 12 1 -0.000001936 0.000011803 0.000001005 13 6 0.000010908 0.000006681 -0.000006414 14 1 -0.000004318 0.000007614 -0.000005390 15 1 -0.000006741 -0.000010893 -0.000001886 16 1 0.000010142 -0.000001934 -0.000002503 17 17 -0.000000862 -0.000009120 0.000017739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019679 RMS 0.000007146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017223 RMS 0.000006075 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 --- 0.00196 0.00255 0.00365 0.00463 0.03264 Eigenvalues --- 0.03704 0.03863 0.04397 0.04473 0.04531 Eigenvalues --- 0.04576 0.04614 0.04676 0.06976 0.07111 Eigenvalues --- 0.07610 0.10794 0.12086 0.12168 0.12517 Eigenvalues --- 0.13308 0.13664 0.14311 0.14449 0.14703 Eigenvalues --- 0.15972 0.16994 0.18687 0.18923 0.22283 Eigenvalues --- 0.27319 0.27965 0.29731 0.31848 0.32216 Eigenvalues --- 0.32912 0.33092 0.33235 0.33457 0.33584 Eigenvalues --- 0.33730 0.33972 0.34421 0.34455 0.34738 Angle between quadratic step and forces= 67.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019237 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88747 0.00000 0.00000 0.00002 0.00002 2.88750 R2 2.06376 0.00001 0.00000 0.00001 0.00001 2.06377 R3 2.06155 -0.00000 0.00000 -0.00001 -0.00001 2.06155 R4 2.06301 0.00001 0.00000 0.00001 0.00001 2.06303 R5 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R6 2.07331 0.00001 0.00000 0.00002 0.00002 2.07333 R7 2.06548 0.00001 0.00000 0.00003 0.00003 2.06551 R8 2.87995 -0.00001 0.00000 -0.00000 -0.00000 2.87995 R9 2.88142 -0.00002 0.00000 -0.00002 -0.00002 2.88140 R10 3.53422 -0.00001 0.00000 -0.00010 -0.00010 3.53413 R11 2.06886 0.00001 0.00000 0.00003 0.00003 2.06889 R12 2.05778 0.00001 0.00000 0.00002 0.00002 2.05780 R13 2.06056 0.00000 0.00000 0.00001 0.00001 2.06056 R14 2.06086 0.00001 0.00000 0.00002 0.00002 2.06088 R15 2.06822 0.00001 0.00000 0.00003 0.00003 2.06826 R16 2.06043 0.00001 0.00000 0.00002 0.00002 2.06045 A1 1.91829 -0.00000 0.00000 -0.00001 -0.00001 1.91828 A2 1.94153 -0.00001 0.00000 -0.00010 -0.00010 1.94143 A3 1.95674 -0.00000 0.00000 -0.00005 -0.00005 1.95669 A4 1.88301 0.00001 0.00000 0.00011 0.00011 1.88312 A5 1.87361 0.00000 0.00000 0.00002 0.00002 1.87363 A6 1.88787 0.00001 0.00000 0.00003 0.00003 1.88791 A7 2.04209 0.00001 0.00000 -0.00000 -0.00000 2.04209 A8 1.90751 0.00000 0.00000 0.00003 0.00003 1.90754 A9 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A10 1.85366 -0.00001 0.00000 -0.00008 -0.00008 1.85358 A11 1.88360 -0.00000 0.00000 0.00000 0.00000 1.88361 A12 1.85509 0.00000 0.00000 0.00006 0.00006 1.85515 A13 1.98055 -0.00000 0.00000 -0.00001 -0.00001 1.98054 A14 1.93110 0.00000 0.00000 0.00001 0.00001 1.93111 A15 1.88183 0.00001 0.00000 0.00012 0.00012 1.88195 A16 1.94383 -0.00000 0.00000 -0.00006 -0.00006 1.94377 A17 1.86466 0.00000 0.00000 0.00003 0.00003 1.86469 A18 1.85511 -0.00001 0.00000 -0.00008 -0.00008 1.85503 A19 1.90714 -0.00001 0.00000 -0.00006 -0.00006 1.90708 A20 1.95262 -0.00000 0.00000 -0.00002 -0.00002 1.95260 A21 1.93232 -0.00001 0.00000 -0.00004 -0.00004 1.93228 A22 1.89186 0.00001 0.00000 0.00003 0.00003 1.89190 A23 1.88954 0.00001 0.00000 0.00005 0.00005 1.88959 A24 1.88887 0.00001 0.00000 0.00004 0.00004 1.88892 A25 1.94032 -0.00001 0.00000 -0.00005 -0.00005 1.94027 A26 1.90838 -0.00000 0.00000 -0.00002 -0.00002 1.90836 A27 1.93903 -0.00001 0.00000 -0.00005 -0.00005 1.93898 A28 1.89087 0.00001 0.00000 0.00003 0.00003 1.89090 A29 1.89348 0.00001 0.00000 0.00006 0.00006 1.89354 A30 1.89046 0.00001 0.00000 0.00004 0.00004 1.89050 D1 -3.09677 -0.00000 0.00000 -0.00022 -0.00022 -3.09700 D2 1.08011 0.00000 0.00000 -0.00014 -0.00014 1.07997 D3 -0.94619 -0.00000 0.00000 -0.00023 -0.00023 -0.94642 D4 -1.01241 -0.00000 0.00000 -0.00015 -0.00015 -1.01256 D5 -3.11871 0.00000 0.00000 -0.00007 -0.00007 -3.11878 D6 1.13817 0.00000 0.00000 -0.00016 -0.00016 1.13802 D7 1.10409 -0.00000 0.00000 -0.00021 -0.00021 1.10387 D8 -1.00222 0.00000 0.00000 -0.00013 -0.00013 -1.00235 D9 -3.02852 -0.00000 0.00000 -0.00022 -0.00022 -3.02873 D10 -0.94551 -0.00000 0.00000 0.00018 0.00018 -0.94533 D11 3.13801 0.00000 0.00000 0.00026 0.00026 3.13827 D12 1.11609 0.00001 0.00000 0.00029 0.00029 1.11638 D13 1.18894 -0.00000 0.00000 0.00016 0.00016 1.18910 D14 -1.01073 0.00000 0.00000 0.00024 0.00024 -1.01049 D15 -3.03264 0.00001 0.00000 0.00027 0.00027 -3.03238 D16 -3.11085 -0.00000 0.00000 0.00019 0.00019 -3.11066 D17 0.97267 0.00000 0.00000 0.00027 0.00027 0.97293 D18 -1.04925 0.00000 0.00000 0.00030 0.00030 -1.04895 D19 -1.04211 0.00000 0.00000 0.00013 0.00013 -1.04198 D20 1.05302 0.00000 0.00000 0.00011 0.00011 1.05313 D21 -3.12170 0.00000 0.00000 0.00012 0.00012 -3.12158 D22 1.15079 0.00000 0.00000 0.00009 0.00009 1.15088 D23 -3.03726 0.00000 0.00000 0.00007 0.00007 -3.03719 D24 -0.92880 0.00000 0.00000 0.00008 0.00008 -0.92872 D25 -3.11362 -0.00001 0.00000 -0.00003 -0.00003 -3.11365 D26 -1.01849 -0.00001 0.00000 -0.00004 -0.00004 -1.01853 D27 1.08998 -0.00001 0.00000 -0.00003 -0.00003 1.08994 D28 -0.96254 -0.00001 0.00000 -0.00031 -0.00031 -0.96285 D29 1.12441 -0.00001 0.00000 -0.00031 -0.00031 1.12410 D30 -3.07312 -0.00001 0.00000 -0.00031 -0.00031 -3.07343 D31 3.10058 -0.00000 0.00000 -0.00026 -0.00026 3.10032 D32 -1.09565 -0.00000 0.00000 -0.00027 -0.00027 -1.09591 D33 0.99001 -0.00000 0.00000 -0.00026 -0.00026 0.98974 D34 1.07594 0.00000 0.00000 -0.00022 -0.00022 1.07572 D35 -3.12029 0.00000 0.00000 -0.00022 -0.00022 -3.12051 D36 -1.03463 0.00000 0.00000 -0.00022 -0.00022 -1.03485 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.346291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.528 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5345 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.524 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5248 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8702 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0948 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0906 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.91 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2416 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.113 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8883 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3498 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0032 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.2925 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.5801 -DE/DX = 0.0 ! ! A10 A(3,2,11) 106.2069 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9226 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2888 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.477 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.6441 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.821 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.3732 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.8372 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.2902 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2708 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8768 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7136 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3959 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2627 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2246 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1719 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3423 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.0983 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3386 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4886 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3154 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.432 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 61.8856 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -54.2128 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.0066 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) -178.689 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 65.2125 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 63.2596 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -57.4228 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -173.5213 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -54.1738 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 179.7945 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 63.9473 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 68.1213 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) -57.9103 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -173.7576 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -178.2386 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) 55.7297 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -60.1175 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.7086 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 60.3337 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -178.8602 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 65.9354 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -174.0223 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -53.2162 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) -178.3973 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -58.355 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 62.4511 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -55.1497 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 64.4242 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -176.0765 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.6502 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -62.7759 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 56.7234 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 61.6469 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.7792 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.2799 -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 0.952832D+00 0.242186D+01 0.807844D+01 x -0.473275D+00 -0.120294D+01 -0.401259D+01 y -0.804478D+00 -0.204478D+01 -0.682065D+01 z 0.191610D+00 0.487024D+00 0.162454D+01 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 0.762883D+02 0.113048D+02 0.125782D+02 aniso 0.901555D+01 0.133597D+01 0.148646D+01 xx 0.744966D+02 0.110393D+02 0.122828D+02 yx 0.418761D+01 0.620539D+00 0.690443D+00 yy 0.776206D+02 0.115022D+02 0.127979D+02 zx 0.202442D+01 0.299989D+00 0.333783D+00 zy -0.169142D+01 -0.250642D+00 -0.278877D+00 zz 0.767477D+02 0.113728D+02 0.126540D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01097182 0.00172318 0.00776167 6 1.44029694 2.44534445 0.57631334 6 4.15099224 2.65030673 -0.43280768 6 5.84249520 0.46191899 0.36962549 1 5.94081936 0.39672234 2.43512335 1 5.12790209 -1.34644535 -0.30389097 1 7.75317026 0.71202349 -0.36021033 1 -1.91187073 0.12392534 0.74724568 1 -0.11155159 -0.33689540 -2.02209865 1 0.90277748 -1.64078023 0.88119785 1 1.56616500 2.70340171 2.62965042 1 0.36971661 4.05744081 -0.14562270 6 5.31085316 5.18996781 0.27952615 1 4.13359394 6.75328195 -0.36643632 1 5.48261421 5.31163361 2.33700993 1 7.18881158 5.40388093 -0.54076090 17 3.99869668 2.58529834 -3.96315101 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.952832D+00 0.242186D+01 0.807844D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.952832D+00 0.242186D+01 0.807844D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.762883D+02 0.113048D+02 0.125782D+02 aniso 0.901555D+01 0.133597D+01 0.148646D+01 xx 0.752939D+02 0.111574D+02 0.124143D+02 yx 0.352792D+01 0.522784D+00 0.581675D+00 yy 0.730742D+02 0.108285D+02 0.120483D+02 zx -0.285225D+00 -0.422661D-01 -0.470273D-01 zy -0.224711D+00 -0.332987D-01 -0.370498D-01 zz 0.804968D+02 0.119284D+02 0.132721D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C5H11Cl1\KDEGLOPPER\16- Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C5H11Cl Conformation B\\0,1\C,0.0022549384,-0.0051243 278,0.0044797301\C,0.0023223573,0.0024193705,1.532446555\C,1.369487504 ,-0.0034706959,2.2291255675\C,2.2741524419,-1.1452652188,1.7813785712\ H,1.7846376346,-2.1002910635,1.9978938617\H,2.484831953,-1.101317772,0 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IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 27 minutes 26.3 seconds. Elapsed time: 0 days 0 hours 27 minutes 38.2 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 17:29:45 2025.