Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199534/Gau-591752.inp" -scrdir="/scratch/webmo-1704971/199534/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 591753. 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 A ---------------------- 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 1.53093 B2 1.5392 B3 1.52961 B4 1.09763 B5 1.09404 B6 1.09379 B7 1.0955 B8 1.09523 B9 1.09424 B10 1.09647 B11 1.10037 B12 1.52875 B13 1.09249 B14 1.09794 B15 1.09386 B16 1.86737 A1 116.90295 A2 110.56426 A3 109.37837 A4 111.17996 A5 111.09734 A6 109.92701 A7 112.0617 A8 111.17857 A9 109.58064 A10 109.28466 A11 111.22632 A12 111.84534 A13 109.28656 A14 110.75518 A15 106.43597 D1 179.9999 D2 -64.1786 D3 55.40816 D4 176.31482 D5 177.51241 D6 -63.14438 D7 58.04186 D8 54.27624 D9 -61.83971 D10 62.61807 D11 174.20194 D12 -65.79927 D13 53.38188 D14 178.79233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 estimate D2E/DX2 ! ! R2 R(1,8) 1.0955 estimate D2E/DX2 ! ! R3 R(1,9) 1.0952 estimate D2E/DX2 ! ! R4 R(1,10) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.5392 estimate D2E/DX2 ! ! R6 R(2,11) 1.0965 estimate D2E/DX2 ! ! R7 R(2,12) 1.1004 estimate D2E/DX2 ! ! R8 R(3,4) 1.5296 estimate D2E/DX2 ! ! R9 R(3,13) 1.5287 estimate D2E/DX2 ! ! R10 R(3,17) 1.8674 estimate D2E/DX2 ! ! R11 R(4,5) 1.0976 estimate D2E/DX2 ! ! R12 R(4,6) 1.094 estimate D2E/DX2 ! ! R13 R(4,7) 1.0938 estimate D2E/DX2 ! ! R14 R(13,14) 1.0925 estimate D2E/DX2 ! ! R15 R(13,15) 1.0979 estimate D2E/DX2 ! ! R16 R(13,16) 1.0939 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.927 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.0617 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1786 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.3947 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.9478 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.1675 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.903 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.5806 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.2847 estimate D2E/DX2 ! ! A10 A(3,2,11) 107.991 estimate D2E/DX2 ! ! A11 A(3,2,12) 106.2391 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.3068 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.5643 estimate D2E/DX2 ! ! A14 A(2,3,13) 113.3027 estimate D2E/DX2 ! ! A15 A(2,3,17) 107.9816 estimate D2E/DX2 ! ! A16 A(4,3,13) 111.2263 estimate D2E/DX2 ! ! A17 A(4,3,17) 106.436 estimate D2E/DX2 ! ! A18 A(13,3,17) 106.9738 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.3784 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.18 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.0973 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.3262 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.3031 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.4689 estimate D2E/DX2 ! ! A25 A(3,13,14) 111.8453 estimate D2E/DX2 ! ! A26 A(3,13,15) 109.2866 estimate D2E/DX2 ! ! A27 A(3,13,16) 110.7552 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.3687 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.2297 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.2579 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 177.5124 estimate D2E/DX2 ! ! D2 D(8,1,2,11) 54.2762 estimate D2E/DX2 ! ! D3 D(8,1,2,12) -61.8397 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -63.1444 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 173.6195 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 57.5035 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 58.0419 estimate D2E/DX2 ! ! D8 D(10,1,2,11) -65.1943 estimate D2E/DX2 ! ! D9 D(10,1,2,12) 178.6897 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.9999 estimate D2E/DX2 ! ! D11 D(1,2,3,13) 54.3641 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -63.9291 estimate D2E/DX2 ! ! D13 D(11,2,3,4) -55.9513 estimate D2E/DX2 ! ! D14 D(11,2,3,13) 178.4129 estimate D2E/DX2 ! ! D15 D(11,2,3,17) 60.1196 estimate D2E/DX2 ! ! D16 D(12,2,3,4) 57.7564 estimate D2E/DX2 ! ! D17 D(12,2,3,13) -67.8794 estimate D2E/DX2 ! ! D18 D(12,2,3,17) 173.8273 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -64.1786 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 55.4082 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 176.3148 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 62.6181 estimate D2E/DX2 ! ! D23 D(13,3,4,6) -177.7952 estimate D2E/DX2 ! ! D24 D(13,3,4,7) -56.8885 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 178.7923 estimate D2E/DX2 ! ! D26 D(17,3,4,6) -61.6209 estimate D2E/DX2 ! ! D27 D(17,3,4,7) 59.2857 estimate D2E/DX2 ! ! D28 D(2,3,13,14) -60.5172 estimate D2E/DX2 ! ! D29 D(2,3,13,15) 59.4816 estimate D2E/DX2 ! ! D30 D(2,3,13,16) 178.6628 estimate D2E/DX2 ! ! D31 D(4,3,13,14) 174.2019 estimate D2E/DX2 ! ! D32 D(4,3,13,15) -65.7993 estimate D2E/DX2 ! ! D33 D(4,3,13,16) 53.3819 estimate D2E/DX2 ! ! D34 D(17,3,13,14) 58.3585 estimate D2E/DX2 ! ! D35 D(17,3,13,15) 178.3573 estimate D2E/DX2 ! ! D36 D(17,3,13,16) -62.4616 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 1.530935 3 6 0 1.372618 0.000000 2.227393 4 6 0 1.203741 0.000003 3.747648 5 1 0 0.715283 0.932066 4.059825 6 1 0 0.584481 -0.839791 4.076565 7 1 0 2.172409 -0.065587 4.251387 8 1 0 -1.028938 -0.044701 -0.373371 9 1 0 0.458538 0.905566 -0.411375 10 1 0 0.540061 -0.865685 -0.395322 11 1 0 -0.566211 -0.864071 1.898398 12 1 0 -0.529451 0.893547 1.894345 13 6 0 2.282071 1.141116 1.771526 14 1 0 2.491822 1.090710 0.700541 15 1 0 1.793357 2.101155 1.983572 16 1 0 3.234788 1.115599 2.308378 17 17 0 2.239909 -1.595435 1.792129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530935 0.000000 3 C 2.616364 1.539199 0.000000 4 C 3.936224 2.522461 1.529606 0.000000 5 H 4.226412 2.788487 2.158389 1.097628 0.000000 6 H 4.203005 2.743556 2.178496 1.094039 1.776757 7 H 4.774720 3.482028 2.177273 1.093788 1.776295 8 H 1.095499 2.164969 3.540260 4.687179 4.863086 9 H 1.095234 2.191546 2.935760 4.321209 4.478644 10 H 1.094237 2.179803 2.884648 4.284166 4.807384 11 H 2.161279 1.096468 2.148002 2.701681 3.088705 12 H 2.160390 1.100368 2.127725 2.690187 2.498029 13 C 3.106171 2.562787 1.528746 2.523885 2.781158 14 H 2.808840 2.844007 2.184843 3.483339 3.803425 15 H 3.400814 2.799261 2.156692 2.806145 2.615308 16 H 4.127593 3.508964 2.172279 2.727857 3.073948 17 Cl 3.282427 2.762395 1.867367 2.728208 3.722256 6 7 8 9 10 6 H 0.000000 7 H 1.775237 0.000000 8 H 4.799710 5.624717 0.000000 9 H 4.817026 5.061802 1.765514 0.000000 10 H 4.472182 4.989651 1.770947 1.773199 0.000000 11 H 2.463554 3.697861 2.458946 3.084927 2.546564 12 H 3.001232 3.711554 2.504462 2.508508 3.079176 13 C 3.481237 2.760049 4.119408 2.854087 3.428859 14 H 4.331549 3.748007 3.852038 2.324839 2.972838 15 H 3.806726 3.159341 4.257373 2.991144 4.004001 16 H 3.738203 2.509808 5.168891 3.892137 4.300817 17 Cl 2.920631 2.897057 4.216577 3.779380 2.864779 11 12 13 14 15 11 H 0.000000 12 H 1.758007 0.000000 13 C 3.485625 2.825071 0.000000 14 H 3.821988 3.254555 1.092494 0.000000 15 H 3.790432 2.619487 1.097942 1.776237 0.000000 16 H 4.305202 3.793445 1.093861 1.771371 1.776103 17 Cl 2.901809 3.724893 2.736954 2.910395 3.728382 16 17 16 H 0.000000 17 Cl 2.933599 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 -2.259597 0.288689 -0.030581 2 6 0 -1.107207 -0.465421 -0.699220 3 6 0 0.262029 -0.408253 0.001535 4 6 0 1.302418 -1.206346 -0.786078 5 1 0 1.019273 -2.266804 -0.792830 6 1 0 1.364700 -0.860326 -1.822086 7 1 0 2.293217 -1.118251 -0.331181 8 1 0 -3.163635 0.209239 -0.644193 9 1 0 -2.498231 -0.117507 0.958152 10 1 0 -2.022756 1.350721 0.084962 11 1 0 -0.977591 -0.103014 -1.725915 12 1 0 -1.368037 -1.531485 -0.778494 13 6 0 0.212538 -0.854199 1.462955 14 1 0 -0.452748 -0.224162 2.057926 15 1 0 -0.152663 -1.888348 1.514371 16 1 0 1.209094 -0.819925 1.912658 17 17 0 0.840487 1.367238 -0.007355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9893195 2.3486218 1.8881325 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 316.2981043437 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= 2.02D-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) = -657.463436364 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 -- -101.52522 -10.24706 -10.18185 -10.17418 -10.17396 Alpha occ. eigenvalues -- -10.16392 -9.43988 -7.20382 -7.19494 -7.19488 Alpha occ. eigenvalues -- -0.86726 -0.77413 -0.74478 -0.70547 -0.64105 Alpha occ. eigenvalues -- -0.54960 -0.47847 -0.46975 -0.44870 -0.43348 Alpha occ. eigenvalues -- -0.40896 -0.39695 -0.37788 -0.36985 -0.35202 Alpha occ. eigenvalues -- -0.34541 -0.34319 -0.29281 -0.29162 Alpha virt. eigenvalues -- -0.00493 0.00585 0.01768 0.02356 0.03239 Alpha virt. eigenvalues -- 0.04499 0.05114 0.05658 0.06118 0.06405 Alpha virt. eigenvalues -- 0.07916 0.08876 0.09436 0.09703 0.10169 Alpha virt. eigenvalues -- 0.10783 0.11486 0.12573 0.12793 0.14104 Alpha virt. eigenvalues -- 0.15189 0.15370 0.16757 0.17093 0.18726 Alpha virt. eigenvalues -- 0.19290 0.19683 0.20433 0.21676 0.22227 Alpha virt. eigenvalues -- 0.23125 0.24066 0.24746 0.24966 0.25342 Alpha virt. eigenvalues -- 0.25541 0.27229 0.29557 0.30117 0.35634 Alpha virt. eigenvalues -- 0.37642 0.38000 0.40875 0.41194 0.41932 Alpha virt. eigenvalues -- 0.42791 0.44140 0.45130 0.46323 0.47852 Alpha virt. eigenvalues -- 0.48512 0.49395 0.50340 0.50944 0.51675 Alpha virt. eigenvalues -- 0.53585 0.55797 0.56635 0.57325 0.57982 Alpha virt. eigenvalues -- 0.59501 0.60523 0.61260 0.62670 0.63381 Alpha virt. eigenvalues -- 0.63711 0.65226 0.66774 0.68583 0.70972 Alpha virt. eigenvalues -- 0.72662 0.74116 0.74755 0.76316 0.79295 Alpha virt. eigenvalues -- 0.81683 0.82046 0.86904 0.88299 0.88937 Alpha virt. eigenvalues -- 0.90956 0.95782 0.98701 0.99567 1.05090 Alpha virt. eigenvalues -- 1.06789 1.08278 1.09548 1.10149 1.12955 Alpha virt. eigenvalues -- 1.17763 1.18803 1.21542 1.22797 1.24077 Alpha virt. eigenvalues -- 1.27380 1.28512 1.30345 1.31192 1.33958 Alpha virt. eigenvalues -- 1.38270 1.42378 1.43140 1.46282 1.47509 Alpha virt. eigenvalues -- 1.49659 1.49761 1.50939 1.70194 1.72819 Alpha virt. eigenvalues -- 1.76868 1.79309 1.80528 1.84549 1.85856 Alpha virt. eigenvalues -- 1.91781 1.93711 1.97823 2.03957 2.11861 Alpha virt. eigenvalues -- 2.15471 2.17595 2.19814 2.22104 2.23789 Alpha virt. eigenvalues -- 2.27758 2.28322 2.29965 2.32119 2.33441 Alpha virt. eigenvalues -- 2.34720 2.36019 2.36632 2.37605 2.38367 Alpha virt. eigenvalues -- 2.39951 2.41355 2.41795 2.44136 2.46351 Alpha virt. eigenvalues -- 2.48877 2.49434 2.52815 2.55854 2.59388 Alpha virt. eigenvalues -- 2.64188 2.67220 2.68606 2.69626 2.72621 Alpha virt. eigenvalues -- 2.74394 2.76412 2.81366 2.83258 2.85134 Alpha virt. eigenvalues -- 2.87655 2.89349 2.98964 3.13484 3.14577 Alpha virt. eigenvalues -- 3.20179 3.20895 3.22367 3.24984 3.28666 Alpha virt. eigenvalues -- 3.30880 3.33267 3.38430 3.40415 3.45244 Alpha virt. eigenvalues -- 3.47290 3.51740 3.53867 3.54715 3.55994 Alpha virt. eigenvalues -- 3.57807 3.59851 3.62107 3.63660 3.65169 Alpha virt. eigenvalues -- 3.72744 3.73946 3.77113 3.79323 3.83733 Alpha virt. eigenvalues -- 3.91290 4.04198 4.18709 4.20008 4.22652 Alpha virt. eigenvalues -- 4.22929 4.24958 4.27076 4.33522 4.41141 Alpha virt. eigenvalues -- 4.49169 4.54004 9.88301 23.66708 23.90894 Alpha virt. eigenvalues -- 23.96360 24.00386 24.06216 26.07411 26.15831 Alpha virt. eigenvalues -- 27.31121 215.88639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295091 -0.035421 0.095329 -0.127648 0.002426 -0.000598 2 C -0.035421 5.642908 -0.356950 0.268308 -0.018638 -0.009304 3 C 0.095329 -0.356950 6.541364 -0.266771 -0.046899 -0.025115 4 C -0.127648 0.268308 -0.266771 5.498307 0.413923 0.406286 5 H 0.002426 -0.018638 -0.046899 0.413923 0.558591 -0.027340 6 H -0.000598 -0.009304 -0.025115 0.406286 -0.027340 0.538086 7 H -0.001209 0.020993 -0.024307 0.407721 -0.028277 -0.026023 8 H 0.395002 -0.032348 0.012808 0.002165 -0.000007 -0.000040 9 H 0.425632 -0.040350 -0.022619 0.000846 0.000046 0.000020 10 H 0.443992 -0.056408 -0.002246 -0.001738 0.000019 0.000050 11 H -0.023171 0.410781 -0.050813 -0.013962 0.000910 0.003161 12 H -0.021402 0.405755 -0.036733 -0.013755 0.002120 0.000471 13 C 0.035021 -0.047891 -0.045581 -0.070121 -0.016729 0.021576 14 H 0.006272 -0.019829 -0.024520 0.013148 0.000131 -0.000381 15 H -0.000991 -0.013178 -0.030785 -0.015503 0.000778 0.000011 16 H -0.001092 0.024629 -0.024624 -0.002038 0.000645 -0.000069 17 Cl 0.082718 0.037084 -0.713495 0.132586 0.028906 -0.013784 7 8 9 10 11 12 1 C -0.001209 0.395002 0.425632 0.443992 -0.023171 -0.021402 2 C 0.020993 -0.032348 -0.040350 -0.056408 0.410781 0.405755 3 C -0.024307 0.012808 -0.022619 -0.002246 -0.050813 -0.036733 4 C 0.407721 0.002165 0.000846 -0.001738 -0.013962 -0.013755 5 H -0.028277 -0.000007 0.000046 0.000019 0.000910 0.002120 6 H -0.026023 -0.000040 0.000020 0.000050 0.003161 0.000471 7 H 0.533875 0.000014 -0.000002 0.000004 -0.000106 0.000065 8 H 0.000014 0.569813 -0.030223 -0.026771 -0.006572 -0.004898 9 H -0.000002 -0.030223 0.579972 -0.032465 0.007362 -0.007335 10 H 0.000004 -0.026771 -0.032465 0.534817 -0.004546 0.006839 11 H -0.000106 -0.006572 0.007362 -0.004546 0.579717 -0.035733 12 H 0.000065 -0.004898 -0.007335 0.006839 -0.035733 0.592666 13 C -0.009228 0.001599 0.007571 -0.008275 0.026247 -0.020661 14 H -0.000115 0.000081 -0.001530 0.000155 -0.000214 0.000455 15 H 0.000620 -0.000021 0.000156 0.000079 0.000160 0.000017 16 H 0.001786 0.000008 0.000104 -0.000074 -0.000249 -0.000039 17 Cl -0.012298 -0.000747 -0.000755 0.001756 -0.001923 0.023151 13 14 15 16 17 1 C 0.035021 0.006272 -0.000991 -0.001092 0.082718 2 C -0.047891 -0.019829 -0.013178 0.024629 0.037084 3 C -0.045581 -0.024520 -0.030785 -0.024624 -0.713495 4 C -0.070121 0.013148 -0.015503 -0.002038 0.132586 5 H -0.016729 0.000131 0.000778 0.000645 0.028906 6 H 0.021576 -0.000381 0.000011 -0.000069 -0.013784 7 H -0.009228 -0.000115 0.000620 0.001786 -0.012298 8 H 0.001599 0.000081 -0.000021 0.000008 -0.000747 9 H 0.007571 -0.001530 0.000156 0.000104 -0.000755 10 H -0.008275 0.000155 0.000079 -0.000074 0.001756 11 H 0.026247 -0.000214 0.000160 -0.000249 -0.001923 12 H -0.020661 0.000455 0.000017 -0.000039 0.023151 13 C 5.376115 0.415169 0.409371 0.395930 0.168370 14 H 0.415169 0.539840 -0.028558 -0.025396 -0.006333 15 H 0.409371 -0.028558 0.555778 -0.027972 0.021863 16 H 0.395930 -0.025396 -0.027972 0.537256 -0.009785 17 Cl 0.168370 -0.006333 0.021863 -0.009785 17.650460 Mulliken charges: 1 1 C -0.569950 2 C -0.180142 3 C 1.021956 4 C -0.631755 5 H 0.129398 6 H 0.132993 7 H 0.136489 8 H 0.120137 9 H 0.113570 10 H 0.144814 11 H 0.108953 12 H 0.109018 13 C -0.638483 14 H 0.131625 15 H 0.128173 16 H 0.130980 17 Cl -0.387776 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.191430 2 C 0.037829 3 C 1.021956 4 C -0.232875 13 C -0.247705 17 Cl -0.387776 Electronic spatial extent (au): = 804.9332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8483 Y= -2.2466 Z= -0.0081 Tot= 2.4014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1519 YY= -48.2271 ZZ= -46.4254 XY= -1.5201 XZ= 0.2563 YZ= -0.1178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1163 YY= -0.9590 ZZ= 0.8428 XY= -1.5201 XZ= 0.2563 YZ= -0.1178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2250 YYY= 2.4980 ZZZ= -0.6216 XYY= -0.1123 XXY= -0.4217 XXZ= -0.3243 XZZ= 0.5584 YZZ= 1.0038 YYZ= 0.1741 XYZ= 0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.7474 YYYY= -343.9133 ZZZZ= -242.1531 XXXY= 2.0106 XXXZ= 6.9725 YYYX= 8.7091 YYYZ= -0.0660 ZZZX= -1.1353 ZZZY= -0.3850 XXYY= -148.0559 XXZZ= -125.0116 YYZZ= -104.1379 XXYZ= -1.0412 YYXZ= -0.2670 ZZXY= 0.3532 N-N= 3.162981043437D+02 E-N=-2.182861349761D+03 KE= 6.552878011930D+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 0.000090723 0.000029116 -0.000565962 2 6 -0.000134120 -0.000104243 0.000628531 3 6 -0.001106644 0.002340052 0.000895026 4 6 0.000060814 -0.000273204 -0.000010489 5 1 0.000924182 -0.001740950 -0.000709515 6 1 0.001261410 0.001671454 -0.000777061 7 1 -0.001921233 0.000107641 -0.001125105 8 1 0.002088195 0.000074695 0.000749712 9 1 -0.001024069 -0.001895002 0.000814092 10 1 -0.001113021 0.001697347 0.000699644 11 1 0.001266788 0.001687355 -0.000681822 12 1 0.001088537 -0.001696461 -0.000626444 13 6 0.000182962 -0.000126379 -0.000204801 14 1 -0.000411223 0.000028243 0.002278336 15 1 0.000851904 -0.001856097 -0.000344007 16 1 -0.001987913 -0.000081186 -0.001057508 17 17 -0.000117293 0.000137621 0.000037373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340052 RMS 0.001100297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642090 RMS 0.000963104 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 0.00357 0.00374 0.00386 0.03106 Eigenvalues --- 0.04028 0.04700 0.05390 0.05477 0.05505 Eigenvalues --- 0.05619 0.05713 0.05727 0.06669 0.07235 Eigenvalues --- 0.09010 0.12684 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18216 0.18641 0.21455 0.21992 Eigenvalues --- 0.28590 0.29337 0.29460 0.29540 0.33641 Eigenvalues --- 0.33911 0.33946 0.34076 0.34185 0.34215 Eigenvalues --- 0.34328 0.34350 0.34370 0.34378 0.34526 RFO step: Lambda=-2.38366680D-04 EMin= 2.47418781D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00565501 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89305 -0.00170 0.00000 -0.00578 -0.00578 2.88727 R2 2.07019 -0.00222 0.00000 -0.00649 -0.00649 2.06370 R3 2.06969 -0.00230 0.00000 -0.00672 -0.00672 2.06297 R4 2.06781 -0.00214 0.00000 -0.00624 -0.00624 2.06157 R5 2.90866 -0.00248 0.00000 -0.00866 -0.00866 2.90000 R6 2.07202 -0.00221 0.00000 -0.00649 -0.00649 2.06554 R7 2.07940 -0.00211 0.00000 -0.00626 -0.00626 2.07313 R8 2.89054 -0.00264 0.00000 -0.00896 -0.00896 2.88158 R9 2.88891 -0.00253 0.00000 -0.00856 -0.00856 2.88035 R10 3.52881 -0.00018 0.00000 -0.00084 -0.00084 3.52797 R11 2.07422 -0.00209 0.00000 -0.00616 -0.00616 2.06806 R12 2.06743 -0.00223 0.00000 -0.00649 -0.00649 2.06094 R13 2.06696 -0.00223 0.00000 -0.00647 -0.00647 2.06049 R14 2.06452 -0.00231 0.00000 -0.00670 -0.00670 2.05782 R15 2.07481 -0.00207 0.00000 -0.00610 -0.00610 2.06872 R16 2.06710 -0.00225 0.00000 -0.00654 -0.00654 2.06056 A1 1.91859 -0.00004 0.00000 -0.00049 -0.00049 1.91809 A2 1.95585 0.00007 0.00000 0.00054 0.00054 1.95638 A3 1.94043 0.00011 0.00000 0.00082 0.00082 1.94125 A4 1.87439 -0.00004 0.00000 -0.00050 -0.00050 1.87389 A5 1.88404 -0.00006 0.00000 -0.00061 -0.00061 1.88343 A6 1.88788 -0.00005 0.00000 0.00017 0.00017 1.88805 A7 2.04034 0.00016 0.00000 0.00062 0.00062 2.04096 A8 1.91254 -0.00000 0.00000 -0.00020 -0.00020 1.91234 A9 1.90738 0.00003 0.00000 0.00117 0.00117 1.90855 A10 1.88480 -0.00016 0.00000 -0.00182 -0.00182 1.88298 A11 1.85422 -0.00010 0.00000 -0.00029 -0.00029 1.85393 A12 1.85540 0.00005 0.00000 0.00053 0.00053 1.85594 A13 1.92971 -0.00007 0.00000 0.00040 0.00039 1.93010 A14 1.97751 0.00018 0.00000 0.00208 0.00208 1.97958 A15 1.88463 -0.00008 0.00000 -0.00170 -0.00170 1.88293 A16 1.94127 0.00005 0.00000 0.00135 0.00135 1.94261 A17 1.85766 -0.00002 0.00000 -0.00146 -0.00146 1.85620 A18 1.86705 -0.00007 0.00000 -0.00107 -0.00106 1.86598 A19 1.90901 -0.00012 0.00000 -0.00070 -0.00070 1.90831 A20 1.94046 -0.00011 0.00000 -0.00075 -0.00075 1.93971 A21 1.93901 -0.00011 0.00000 -0.00070 -0.00071 1.93831 A22 1.89065 0.00012 0.00000 0.00079 0.00079 1.89144 A23 1.89025 0.00013 0.00000 0.00086 0.00086 1.89110 A24 1.89314 0.00011 0.00000 0.00059 0.00059 1.89373 A25 1.95207 -0.00001 0.00000 0.00001 0.00001 1.95208 A26 1.90741 -0.00009 0.00000 -0.00037 -0.00037 1.90704 A27 1.93304 -0.00019 0.00000 -0.00140 -0.00140 1.93164 A28 1.89139 0.00010 0.00000 0.00104 0.00104 1.89244 A29 1.88896 0.00007 0.00000 0.00011 0.00011 1.88907 A30 1.88946 0.00013 0.00000 0.00069 0.00069 1.89015 D1 3.09818 -0.00004 0.00000 -0.00261 -0.00261 3.09557 D2 0.94730 0.00005 0.00000 -0.00044 -0.00044 0.94686 D3 -1.07931 -0.00003 0.00000 -0.00163 -0.00163 -1.08094 D4 -1.10208 -0.00007 0.00000 -0.00323 -0.00323 -1.10530 D5 3.03023 0.00002 0.00000 -0.00106 -0.00106 3.02917 D6 1.00363 -0.00006 0.00000 -0.00225 -0.00225 1.00138 D7 1.01302 -0.00001 0.00000 -0.00205 -0.00205 1.01098 D8 -1.13786 0.00008 0.00000 0.00012 0.00012 -1.13774 D9 3.11872 0.00000 0.00000 -0.00107 -0.00107 3.11766 D10 3.14159 0.00013 0.00000 0.00690 0.00690 -3.13470 D11 0.94883 -0.00002 0.00000 0.00318 0.00318 0.95201 D12 -1.11577 0.00001 0.00000 0.00438 0.00438 -1.11139 D13 -0.97654 0.00011 0.00000 0.00557 0.00557 -0.97097 D14 3.11389 -0.00003 0.00000 0.00184 0.00184 3.11573 D15 1.04929 -0.00000 0.00000 0.00305 0.00305 1.05234 D16 1.00804 0.00005 0.00000 0.00520 0.00520 1.01324 D17 -1.18472 -0.00009 0.00000 0.00147 0.00147 -1.18324 D18 3.03386 -0.00006 0.00000 0.00268 0.00268 3.03654 D19 -1.12013 -0.00012 0.00000 -0.00264 -0.00264 -1.12277 D20 0.96705 -0.00012 0.00000 -0.00258 -0.00258 0.96448 D21 3.07727 -0.00013 0.00000 -0.00282 -0.00282 3.07445 D22 1.09289 0.00010 0.00000 0.00142 0.00142 1.09431 D23 -3.10311 0.00010 0.00000 0.00149 0.00149 -3.10162 D24 -0.99289 0.00009 0.00000 0.00124 0.00124 -0.99165 D25 3.12051 0.00003 0.00000 0.00001 0.00001 3.12052 D26 -1.07549 0.00003 0.00000 0.00007 0.00007 -1.07541 D27 1.03473 0.00002 0.00000 -0.00017 -0.00017 1.03456 D28 -1.05622 0.00000 0.00000 0.00005 0.00006 -1.05617 D29 1.03815 0.00006 0.00000 0.00112 0.00112 1.03927 D30 3.11825 0.00005 0.00000 0.00088 0.00088 3.11914 D31 3.04040 -0.00008 0.00000 -0.00319 -0.00319 3.03721 D32 -1.14841 -0.00002 0.00000 -0.00212 -0.00212 -1.15054 D33 0.93169 -0.00004 0.00000 -0.00236 -0.00236 0.92933 D34 1.01855 -0.00004 0.00000 -0.00153 -0.00153 1.01701 D35 3.11292 0.00002 0.00000 -0.00047 -0.00047 3.11245 D36 -1.09016 0.00001 0.00000 -0.00071 -0.00071 -1.09087 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.018387 0.001800 NO RMS Displacement 0.005656 0.001200 NO Predicted change in Energy=-1.193045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001757 -0.001761 0.004034 2 6 0 0.002468 0.003518 1.531900 3 6 0 1.370892 0.004292 2.226492 4 6 0 1.202908 -0.000117 3.742069 5 1 0 0.716590 0.928813 4.055487 6 1 0 0.585066 -0.838101 4.066835 7 1 0 2.168963 -0.067867 4.243111 8 1 0 -1.024248 -0.049069 -0.367021 9 1 0 0.456676 0.900171 -0.409879 10 1 0 0.540572 -0.865456 -0.388198 11 1 0 -0.560999 -0.857190 1.901239 12 1 0 -0.524816 0.895371 1.892590 13 6 0 2.279696 1.140951 1.773374 14 1 0 2.490117 1.090632 0.706132 15 1 0 1.793512 2.098576 1.985469 16 1 0 3.228512 1.112482 2.309949 17 17 0 2.236812 -1.590754 1.788991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527875 0.000000 3 C 2.610342 1.534615 0.000000 4 C 3.926279 2.515138 1.524864 0.000000 5 H 4.217964 2.781121 2.151295 1.094371 0.000000 6 H 4.188802 2.733796 2.171177 1.090605 1.771839 7 H 4.761399 3.471234 2.169995 1.090364 1.771429 8 H 1.092065 2.159354 3.530701 4.674103 4.852354 9 H 1.091676 2.186504 2.930673 4.313474 4.473016 10 H 1.090933 2.175190 2.877933 4.271605 4.795490 11 H 2.155885 1.093035 2.140127 2.689721 3.076170 12 H 2.156101 1.097054 2.121137 2.684680 2.494059 13 C 3.102476 2.556918 1.524216 2.517393 2.774228 14 H 2.806813 2.837624 2.178140 3.473262 3.793384 15 H 3.398218 2.793355 2.150052 2.799816 2.610188 16 H 4.119554 3.498932 2.164672 2.718807 3.064374 17 Cl 3.272069 2.756827 1.866922 2.722792 3.714337 6 7 8 9 10 6 H 0.000000 7 H 1.770045 0.000000 8 H 4.782420 5.608053 0.000000 9 H 4.804065 5.051667 1.759553 0.000000 10 H 4.455340 4.973614 1.765105 1.767752 0.000000 11 H 2.450232 3.682402 2.452073 3.076565 2.540680 12 H 2.994012 3.702597 2.499447 2.502941 3.072061 13 C 3.471077 2.751927 4.112600 2.854465 3.423830 14 H 4.317818 3.735703 3.847250 2.327368 2.970617 15 H 3.796906 3.151410 4.252805 2.993493 3.998704 16 H 3.725483 2.500597 5.157648 3.889166 4.291533 17 Cl 2.912615 2.889030 4.202343 3.769432 2.853671 11 12 13 14 15 11 H 0.000000 12 H 1.752957 0.000000 13 C 3.475409 2.817767 0.000000 14 H 3.812034 3.245864 1.088951 0.000000 15 H 3.779864 2.613613 1.094717 1.771415 0.000000 16 H 4.290343 3.782697 1.090401 1.765767 1.771127 17 Cl 2.894557 3.717276 2.732086 2.902857 3.721058 16 17 16 H 0.000000 17 Cl 2.926150 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 -2.253987 0.286174 -0.029591 2 6 0 -1.104288 -0.468413 -0.695318 3 6 0 0.261593 -0.410068 0.001824 4 6 0 1.300353 -1.199998 -0.786972 5 1 0 1.021973 -2.258345 -0.794270 6 1 0 1.358029 -0.852615 -1.819162 7 1 0 2.288451 -1.108021 -0.335200 8 1 0 -3.154535 0.207223 -0.642279 9 1 0 -2.493947 -0.117534 0.955903 10 1 0 -2.017696 1.345057 0.084720 11 1 0 -0.974296 -0.108378 -1.719136 12 1 0 -1.363738 -1.531537 -0.772662 13 6 0 0.217461 -0.854388 1.459173 14 1 0 -0.444905 -0.227359 2.054085 15 1 0 -0.143768 -1.886472 1.511340 16 1 0 1.212613 -0.817136 1.903313 17 17 0 0.834413 1.366781 -0.007138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9995172 2.3619783 1.8967458 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 317.0376475054 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= 1.97D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199534/Gau-591753.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000306 -0.000590 -0.001047 Ang= -0.14 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) = -657.463552942 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000105156 0.000077511 0.000000148 2 6 0.000184124 -0.000224485 -0.000048778 3 6 -0.000406057 0.000744810 0.000242603 4 6 0.000077830 -0.000141054 -0.000041619 5 1 -0.000009823 0.000009401 0.000057185 6 1 0.000005898 0.000036537 0.000058728 7 1 -0.000038935 0.000022796 0.000070015 8 1 -0.000006730 0.000005291 -0.000059680 9 1 0.000002284 0.000008441 -0.000046001 10 1 -0.000037752 0.000027126 -0.000010672 11 1 -0.000071688 0.000030113 -0.000004837 12 1 -0.000042632 -0.000003610 -0.000020649 13 6 0.000024718 -0.000174061 -0.000051294 14 1 0.000021811 0.000064541 -0.000004730 15 1 0.000031591 0.000031831 -0.000006165 16 1 0.000030796 0.000058482 -0.000027536 17 17 0.000339720 -0.000573671 -0.000106718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744810 RMS 0.000168198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672663 RMS 0.000092398 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= -1.17D-04 DEPred=-1.19D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4152D-02 Trust test= 9.77D-01 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00249 0.00357 0.00374 0.00386 0.03114 Eigenvalues --- 0.03978 0.04701 0.05382 0.05485 0.05514 Eigenvalues --- 0.05621 0.05720 0.05733 0.06675 0.07256 Eigenvalues --- 0.09025 0.12686 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.18249 0.18674 0.21191 0.21938 Eigenvalues --- 0.28746 0.29363 0.29500 0.30171 0.33654 Eigenvalues --- 0.33915 0.33983 0.34087 0.34198 0.34212 Eigenvalues --- 0.34288 0.34349 0.34375 0.34441 0.34569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.38988984D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68784 0.31216 Iteration 1 RMS(Cart)= 0.00485156 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88727 0.00012 0.00181 -0.00155 0.00026 2.88752 R2 2.06370 0.00003 0.00203 -0.00209 -0.00007 2.06363 R3 2.06297 0.00003 0.00210 -0.00218 -0.00008 2.06289 R4 2.06157 -0.00004 0.00195 -0.00219 -0.00024 2.06132 R5 2.90000 0.00016 0.00270 -0.00237 0.00034 2.90034 R6 2.06554 0.00001 0.00203 -0.00214 -0.00011 2.06543 R7 2.07313 0.00001 0.00196 -0.00206 -0.00011 2.07302 R8 2.88158 0.00014 0.00280 -0.00253 0.00026 2.88184 R9 2.88035 0.00008 0.00267 -0.00261 0.00007 2.88042 R10 3.52797 0.00067 0.00026 0.00278 0.00304 3.53101 R11 2.06806 0.00003 0.00192 -0.00198 -0.00005 2.06801 R12 2.06094 -0.00001 0.00203 -0.00221 -0.00018 2.06076 R13 2.06049 -0.00000 0.00202 -0.00217 -0.00015 2.06034 R14 2.05782 0.00001 0.00209 -0.00222 -0.00013 2.05769 R15 2.06872 0.00001 0.00190 -0.00200 -0.00010 2.06862 R16 2.06056 0.00001 0.00204 -0.00215 -0.00011 2.06045 A1 1.91809 0.00006 0.00015 0.00020 0.00036 1.91845 A2 1.95638 0.00004 -0.00017 0.00044 0.00028 1.95666 A3 1.94125 0.00001 -0.00026 0.00035 0.00009 1.94135 A4 1.87389 -0.00005 0.00016 -0.00045 -0.00030 1.87359 A5 1.88343 -0.00004 0.00019 -0.00051 -0.00032 1.88312 A6 1.88805 -0.00003 -0.00005 -0.00010 -0.00015 1.88790 A7 2.04096 0.00023 -0.00019 0.00142 0.00122 2.04218 A8 1.91234 -0.00006 0.00006 0.00026 0.00032 1.91266 A9 1.90855 -0.00012 -0.00036 -0.00088 -0.00125 1.90730 A10 1.88298 -0.00003 0.00057 0.00015 0.00072 1.88370 A11 1.85393 -0.00005 0.00009 -0.00064 -0.00055 1.85338 A12 1.85594 0.00001 -0.00017 -0.00049 -0.00065 1.85528 A13 1.93010 0.00002 -0.00012 0.00053 0.00041 1.93051 A14 1.97958 -0.00003 -0.00065 0.00078 0.00014 1.97972 A15 1.88293 0.00003 0.00053 -0.00048 0.00005 1.88298 A16 1.94261 0.00005 -0.00042 0.00087 0.00045 1.94307 A17 1.85620 -0.00005 0.00046 -0.00108 -0.00063 1.85557 A18 1.86598 -0.00003 0.00033 -0.00086 -0.00053 1.86545 A19 1.90831 0.00004 0.00022 -0.00009 0.00012 1.90844 A20 1.93971 0.00007 0.00023 0.00022 0.00045 1.94016 A21 1.93831 0.00009 0.00022 0.00036 0.00058 1.93889 A22 1.89144 -0.00006 -0.00025 -0.00019 -0.00044 1.89100 A23 1.89110 -0.00007 -0.00027 -0.00023 -0.00050 1.89060 A24 1.89373 -0.00007 -0.00018 -0.00008 -0.00027 1.89346 A25 1.95208 0.00007 -0.00000 0.00045 0.00045 1.95253 A26 1.90704 0.00003 0.00011 -0.00003 0.00009 1.90713 A27 1.93164 0.00008 0.00044 0.00006 0.00050 1.93214 A28 1.89244 -0.00006 -0.00033 -0.00008 -0.00040 1.89203 A29 1.88907 -0.00007 -0.00003 -0.00024 -0.00027 1.88880 A30 1.89015 -0.00006 -0.00022 -0.00019 -0.00041 1.88974 D1 3.09557 0.00003 0.00081 0.00135 0.00216 3.09773 D2 0.94686 -0.00006 0.00014 -0.00014 -0.00000 0.94685 D3 -1.08094 0.00003 0.00051 0.00080 0.00131 -1.07963 D4 -1.10530 0.00003 0.00101 0.00120 0.00221 -1.10310 D5 3.02917 -0.00005 0.00033 -0.00029 0.00004 3.02921 D6 1.00138 0.00003 0.00070 0.00065 0.00135 1.00273 D7 1.01098 0.00004 0.00064 0.00163 0.00227 1.01324 D8 -1.13774 -0.00005 -0.00004 0.00014 0.00010 -1.13764 D9 3.11766 0.00003 0.00033 0.00108 0.00141 3.11907 D10 -3.13470 -0.00003 -0.00215 -0.00648 -0.00863 3.13986 D11 0.95201 -0.00009 -0.00099 -0.00868 -0.00968 0.94233 D12 -1.11139 -0.00006 -0.00137 -0.00777 -0.00913 -1.12052 D13 -0.97097 0.00004 -0.00174 -0.00497 -0.00671 -0.97768 D14 3.11573 -0.00002 -0.00058 -0.00718 -0.00775 3.10798 D15 1.05234 0.00001 -0.00095 -0.00626 -0.00721 1.04512 D16 1.01324 0.00001 -0.00162 -0.00577 -0.00739 1.00584 D17 -1.18324 -0.00004 -0.00046 -0.00797 -0.00843 -1.19168 D18 3.03654 -0.00002 -0.00084 -0.00706 -0.00789 3.02865 D19 -1.12277 0.00001 0.00083 -0.00061 0.00021 -1.12256 D20 0.96448 -0.00000 0.00080 -0.00078 0.00003 0.96450 D21 3.07445 0.00002 0.00088 -0.00049 0.00039 3.07484 D22 1.09431 0.00002 -0.00044 0.00150 0.00105 1.09536 D23 -3.10162 0.00001 -0.00046 0.00133 0.00087 -3.10076 D24 -0.99165 0.00003 -0.00039 0.00162 0.00123 -0.99042 D25 3.12052 -0.00002 -0.00000 0.00030 0.00030 3.12082 D26 -1.07541 -0.00003 -0.00002 0.00013 0.00011 -1.07530 D27 1.03456 -0.00001 0.00005 0.00042 0.00047 1.03504 D28 -1.05617 0.00003 -0.00002 0.00192 0.00190 -1.05426 D29 1.03927 0.00002 -0.00035 0.00209 0.00174 1.04101 D30 3.11914 0.00001 -0.00028 0.00188 0.00160 3.12074 D31 3.03721 -0.00001 0.00099 -0.00012 0.00088 3.03809 D32 -1.15054 -0.00002 0.00066 0.00006 0.00072 -1.14982 D33 0.92933 -0.00003 0.00074 -0.00016 0.00058 0.92991 D34 1.01701 0.00003 0.00048 0.00122 0.00170 1.01871 D35 3.11245 0.00002 0.00015 0.00139 0.00154 3.11399 D36 -1.09087 0.00001 0.00022 0.00117 0.00139 -1.08947 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.014051 0.001800 NO RMS Displacement 0.004852 0.001200 NO Predicted change in Energy=-2.696524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001503 0.002265 0.003815 2 6 0 0.002909 -0.000409 1.531822 3 6 0 1.370952 0.002946 2.227550 4 6 0 1.202404 0.002205 3.743210 5 1 0 0.715215 0.931449 4.054236 6 1 0 0.585091 -0.835148 4.070275 7 1 0 2.167977 -0.063280 4.245301 8 1 0 -1.024394 -0.045532 -0.367370 9 1 0 0.454063 0.907261 -0.405865 10 1 0 0.542005 -0.858020 -0.393203 11 1 0 -0.558258 -0.864215 1.897237 12 1 0 -0.527687 0.887953 1.896080 13 6 0 2.280106 1.138148 1.771374 14 1 0 2.490162 1.085747 0.704232 15 1 0 1.794562 2.096492 1.981409 16 1 0 3.229208 1.111009 2.307390 17 17 0 2.238660 -1.594381 1.795080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528010 0.000000 3 C 2.611588 1.534793 0.000000 4 C 3.927498 2.515757 1.525003 0.000000 5 H 4.216478 2.781782 2.151486 1.094342 0.000000 6 H 4.192604 2.734861 2.171546 1.090507 1.771455 7 H 4.763204 3.471951 2.170473 1.090283 1.771019 8 H 1.092028 2.159703 3.531804 4.675230 4.850911 9 H 1.091635 2.186787 2.931441 4.312072 4.467806 10 H 1.090805 2.175280 2.880410 4.276216 4.797074 11 H 2.156193 1.092976 2.140777 2.694110 3.082010 12 H 2.155262 1.096997 2.120835 2.681352 2.490850 13 C 3.099440 2.557210 1.524251 2.517925 2.775440 14 H 2.803202 2.837441 2.178437 3.473870 3.794308 15 H 3.392893 2.794484 2.150107 2.800112 2.611307 16 H 4.117506 3.499394 2.165015 2.720103 3.066573 17 Cl 3.280669 2.758376 1.868530 2.723624 3.715439 6 7 8 9 10 6 H 0.000000 7 H 1.769730 0.000000 8 H 4.786087 5.609660 0.000000 9 H 4.805100 5.051020 1.759298 0.000000 10 H 4.463744 4.979068 1.764769 1.767516 0.000000 11 H 2.455643 3.686090 2.452748 3.076882 2.541010 12 H 2.989058 3.700039 2.498263 2.502631 3.071397 13 C 3.471587 2.752511 4.110358 2.850984 3.419222 14 H 4.318492 3.736741 3.844506 2.325913 2.962754 15 H 3.797458 3.151072 4.248710 2.985010 3.992095 16 H 3.726478 2.502132 5.156070 3.886476 4.288512 17 Cl 2.913286 2.890129 4.209827 3.779836 2.865214 11 12 13 14 15 11 H 0.000000 12 H 1.752434 0.000000 13 C 3.475861 2.821675 0.000000 14 H 3.810312 3.250699 1.088881 0.000000 15 H 3.782674 2.619291 1.094665 1.771058 0.000000 16 H 4.291227 3.785920 1.090341 1.765487 1.770776 17 Cl 2.892461 3.718180 2.732946 2.904529 3.722161 16 17 16 H 0.000000 17 Cl 2.926223 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 -2.255483 0.294828 -0.030069 2 6 0 -1.106401 -0.458975 -0.698056 3 6 0 0.258672 -0.411145 0.001858 4 6 0 1.293252 -1.209490 -0.784223 5 1 0 1.006765 -2.265639 -0.791932 6 1 0 1.356348 -0.863410 -1.816431 7 1 0 2.281067 -1.125591 -0.330464 8 1 0 -3.155382 0.221547 -0.644346 9 1 0 -2.498186 -0.113357 0.952859 10 1 0 -2.017018 1.352426 0.090262 11 1 0 -0.973634 -0.093991 -1.719700 12 1 0 -1.370001 -1.520504 -0.782161 13 6 0 0.208085 -0.853140 1.459741 14 1 0 -0.451489 -0.221288 2.052520 15 1 0 -0.160118 -1.882669 1.512552 16 1 0 1.202157 -0.822216 1.906628 17 17 0 0.846514 1.362484 -0.007370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0014255 2.3560407 1.8939854 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 316.9113849835 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-1704971/199534/Gau-591753.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000168 0.000617 0.003105 Ang= 0.36 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) = -657.463554910 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000036786 -0.000028212 0.000077171 2 6 0.000110376 -0.000037758 -0.000000800 3 6 -0.000243156 0.000467767 0.000106673 4 6 0.000027962 -0.000078545 -0.000101561 5 1 -0.000023329 0.000051834 0.000020830 6 1 -0.000037474 -0.000034371 0.000020030 7 1 0.000040195 -0.000007056 0.000019984 8 1 -0.000044539 -0.000016826 -0.000001931 9 1 0.000013148 0.000033987 -0.000013197 10 1 0.000051517 -0.000078500 -0.000050746 11 1 -0.000015124 -0.000015836 0.000018208 12 1 -0.000047083 0.000061394 0.000030726 13 6 0.000009716 -0.000159206 0.000012189 14 1 0.000008515 0.000001439 -0.000039780 15 1 -0.000028221 0.000066218 0.000010463 16 1 0.000038015 0.000009614 0.000031400 17 17 0.000102694 -0.000235943 -0.000139658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467767 RMS 0.000097084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281651 RMS 0.000049003 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= -1.97D-06 DEPred=-2.70D-06 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6872D-02 Trust test= 7.30D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00340 0.00368 0.00380 0.00426 0.03152 Eigenvalues --- 0.03687 0.04727 0.05378 0.05472 0.05504 Eigenvalues --- 0.05617 0.05717 0.05729 0.06722 0.07410 Eigenvalues --- 0.09031 0.12707 0.14138 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16041 0.17052 0.18633 0.18704 0.22796 Eigenvalues --- 0.28983 0.29357 0.29497 0.30832 0.33699 Eigenvalues --- 0.33932 0.33991 0.34097 0.34197 0.34271 Eigenvalues --- 0.34349 0.34374 0.34406 0.34523 0.35700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.24596699D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54761 0.50769 -0.05529 Iteration 1 RMS(Cart)= 0.00268082 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88752 -0.00001 -0.00044 0.00047 0.00003 2.88755 R2 2.06363 0.00004 -0.00033 0.00037 0.00004 2.06367 R3 2.06289 0.00004 -0.00034 0.00036 0.00002 2.06291 R4 2.06132 0.00011 -0.00024 0.00036 0.00012 2.06144 R5 2.90034 -0.00012 -0.00063 0.00037 -0.00026 2.90008 R6 2.06543 0.00003 -0.00031 0.00029 -0.00002 2.06541 R7 2.07302 0.00008 -0.00030 0.00042 0.00012 2.07314 R8 2.88184 -0.00004 -0.00061 0.00055 -0.00006 2.88178 R9 2.88042 -0.00005 -0.00050 0.00035 -0.00015 2.88026 R10 3.53101 0.00028 -0.00142 0.00362 0.00220 3.53321 R11 2.06801 0.00006 -0.00032 0.00040 0.00009 2.06809 R12 2.06076 0.00005 -0.00028 0.00029 0.00002 2.06078 R13 2.06034 0.00005 -0.00029 0.00030 0.00001 2.06035 R14 2.05769 0.00004 -0.00031 0.00032 0.00001 2.05769 R15 2.06862 0.00007 -0.00029 0.00039 0.00010 2.06872 R16 2.06045 0.00005 -0.00031 0.00034 0.00003 2.06048 A1 1.91845 -0.00002 -0.00019 0.00018 -0.00001 1.91844 A2 1.95666 -0.00000 -0.00010 0.00022 0.00013 1.95678 A3 1.94135 0.00002 0.00000 0.00015 0.00015 1.94150 A4 1.87359 0.00001 0.00011 -0.00017 -0.00006 1.87353 A5 1.88312 -0.00000 0.00011 -0.00028 -0.00017 1.88294 A6 1.88790 -0.00001 0.00008 -0.00013 -0.00005 1.88785 A7 2.04218 -0.00008 -0.00052 0.00067 0.00015 2.04233 A8 1.91266 0.00000 -0.00016 -0.00008 -0.00023 1.91243 A9 1.90730 0.00005 0.00063 -0.00052 0.00011 1.90741 A10 1.88370 0.00002 -0.00043 0.00040 -0.00003 1.88367 A11 1.85338 0.00003 0.00023 0.00000 0.00023 1.85361 A12 1.85528 -0.00002 0.00033 -0.00058 -0.00025 1.85503 A13 1.93051 -0.00001 -0.00016 0.00056 0.00039 1.93091 A14 1.97972 0.00008 0.00005 0.00055 0.00060 1.98032 A15 1.88298 -0.00008 -0.00012 -0.00075 -0.00087 1.88211 A16 1.94307 -0.00001 -0.00013 0.00068 0.00055 1.94362 A17 1.85557 0.00004 0.00020 -0.00046 -0.00026 1.85531 A18 1.86545 -0.00002 0.00018 -0.00075 -0.00057 1.86488 A19 1.90844 0.00000 -0.00009 0.00015 0.00005 1.90849 A20 1.94016 0.00001 -0.00024 0.00045 0.00021 1.94036 A21 1.93889 -0.00000 -0.00030 0.00051 0.00020 1.93910 A22 1.89100 -0.00001 0.00024 -0.00044 -0.00020 1.89081 A23 1.89060 -0.00000 0.00027 -0.00047 -0.00020 1.89041 A24 1.89346 -0.00000 0.00015 -0.00024 -0.00009 1.89337 A25 1.95253 0.00000 -0.00020 0.00041 0.00020 1.95273 A26 1.90713 0.00000 -0.00006 0.00009 0.00003 1.90716 A27 1.93214 0.00000 -0.00030 0.00051 0.00021 1.93235 A28 1.89203 -0.00001 0.00024 -0.00042 -0.00018 1.89185 A29 1.88880 0.00000 0.00013 -0.00020 -0.00007 1.88873 A30 1.88974 -0.00001 0.00022 -0.00044 -0.00022 1.88952 D1 3.09773 -0.00003 -0.00112 0.00033 -0.00080 3.09694 D2 0.94685 0.00001 -0.00002 -0.00065 -0.00067 0.94618 D3 -1.07963 -0.00000 -0.00068 0.00038 -0.00030 -1.07993 D4 -1.10310 -0.00003 -0.00118 0.00037 -0.00080 -1.10390 D5 3.02921 0.00001 -0.00008 -0.00061 -0.00068 3.02853 D6 1.00273 -0.00000 -0.00074 0.00043 -0.00031 1.00242 D7 1.01324 -0.00002 -0.00114 0.00047 -0.00067 1.01257 D8 -1.13764 0.00002 -0.00004 -0.00051 -0.00055 -1.13818 D9 3.11907 0.00000 -0.00070 0.00052 -0.00017 3.11890 D10 3.13986 0.00006 0.00429 0.00100 0.00529 -3.13804 D11 0.94233 0.00002 0.00455 -0.00079 0.00376 0.94609 D12 -1.12052 0.00006 0.00437 0.00032 0.00469 -1.11583 D13 -0.97768 0.00002 0.00334 0.00172 0.00506 -0.97262 D14 3.10798 -0.00002 0.00361 -0.00008 0.00353 3.11152 D15 1.04512 0.00002 0.00343 0.00104 0.00447 1.04959 D16 1.00584 0.00003 0.00363 0.00124 0.00487 1.01071 D17 -1.19168 -0.00001 0.00390 -0.00056 0.00334 -1.18834 D18 3.02865 0.00002 0.00372 0.00055 0.00427 3.03292 D19 -1.12256 -0.00006 -0.00024 -0.00116 -0.00140 -1.12396 D20 0.96450 -0.00006 -0.00015 -0.00133 -0.00148 0.96302 D21 3.07484 -0.00006 -0.00033 -0.00099 -0.00132 3.07352 D22 1.09536 0.00003 -0.00040 0.00052 0.00012 1.09548 D23 -3.10076 0.00003 -0.00031 0.00035 0.00004 -3.10072 D24 -0.99042 0.00003 -0.00049 0.00069 0.00020 -0.99022 D25 3.12082 0.00002 -0.00013 -0.00029 -0.00043 3.12039 D26 -1.07530 0.00002 -0.00005 -0.00046 -0.00051 -1.07581 D27 1.03504 0.00002 -0.00022 -0.00012 -0.00034 1.03469 D28 -1.05426 0.00003 -0.00086 0.00170 0.00084 -1.05342 D29 1.04101 0.00003 -0.00073 0.00149 0.00077 1.04178 D30 3.12074 0.00003 -0.00068 0.00132 0.00065 3.12138 D31 3.03809 -0.00001 -0.00057 -0.00004 -0.00061 3.03748 D32 -1.14982 -0.00001 -0.00044 -0.00025 -0.00069 -1.15051 D33 0.92991 -0.00001 -0.00039 -0.00042 -0.00081 0.92910 D34 1.01871 -0.00003 -0.00085 0.00059 -0.00026 1.01845 D35 3.11399 -0.00003 -0.00072 0.00038 -0.00034 3.11365 D36 -1.08947 -0.00004 -0.00067 0.00021 -0.00046 -1.08993 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007434 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.123306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001283 -0.000038 0.003589 2 6 0 0.002771 0.001588 1.531615 3 6 0 1.370632 0.004672 2.227401 4 6 0 1.202560 0.000927 3.743075 5 1 0 0.716035 0.929857 4.056230 6 1 0 0.584776 -0.836602 4.068824 7 1 0 2.168158 -0.066105 4.244928 8 1 0 -1.024695 -0.048025 -0.367403 9 1 0 0.454550 0.903390 -0.408791 10 1 0 0.540937 -0.861955 -0.391211 11 1 0 -0.559719 -0.860402 1.899249 12 1 0 -0.526808 0.891590 1.893530 13 6 0 2.280343 1.139831 1.772506 14 1 0 2.490290 1.088831 0.705271 15 1 0 1.795396 2.098268 1.983766 16 1 0 3.229538 1.111740 2.308342 17 17 0 2.238432 -1.593076 1.791653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528027 0.000000 3 C 2.611604 1.534656 0.000000 4 C 3.927700 2.515960 1.524970 0.000000 5 H 4.218942 2.782824 2.151530 1.094388 0.000000 6 H 4.191234 2.734726 2.171671 1.090516 1.771374 7 H 4.763262 3.472110 2.170593 1.090288 1.770934 8 H 1.092048 2.159727 3.531767 4.675372 4.853342 9 H 1.091646 2.186899 2.931963 4.314158 4.472749 10 H 1.090869 2.175451 2.880375 4.274884 4.798018 11 H 2.156032 1.092967 2.140628 2.692065 3.079796 12 H 2.155402 1.097060 2.120936 2.684179 2.494673 13 C 3.102013 2.557530 1.524169 2.518306 2.776066 14 H 2.805913 2.837726 2.178512 3.474196 3.795020 15 H 3.397474 2.795355 2.150099 2.800975 2.612529 16 H 4.119413 3.499681 2.165106 2.720479 3.066902 17 Cl 3.277160 2.758397 1.869693 2.724321 3.716341 6 7 8 9 10 6 H 0.000000 7 H 1.769683 0.000000 8 H 4.784597 5.609656 0.000000 9 H 4.805577 5.053066 1.759282 0.000000 10 H 4.460323 4.977450 1.764725 1.767545 0.000000 11 H 2.453058 3.684349 2.452320 3.076809 2.541191 12 H 2.992352 3.702579 2.498518 2.502776 3.071652 13 C 3.471933 2.753133 4.112602 2.854379 3.422623 14 H 4.318769 3.737220 3.846842 2.328037 2.967796 15 H 3.798228 3.152192 4.252938 2.991643 3.997136 16 H 3.726943 2.502841 5.157826 3.889316 4.290877 17 Cl 2.914162 2.890526 4.206745 3.775782 2.860231 11 12 13 14 15 11 H 0.000000 12 H 1.752311 0.000000 13 C 3.476054 2.820704 0.000000 14 H 3.811515 3.248652 1.088884 0.000000 15 H 3.782517 2.618558 1.094717 1.770985 0.000000 16 H 4.291290 3.785587 1.090358 1.765460 1.770692 17 Cl 2.894483 3.718938 2.733296 2.904528 3.722796 16 17 16 H 0.000000 17 Cl 2.926651 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 -2.255225 0.290513 -0.029912 2 6 0 -1.105649 -0.463970 -0.696318 3 6 0 0.259955 -0.411861 0.001950 4 6 0 1.296987 -1.205158 -0.785944 5 1 0 1.015496 -2.262698 -0.793437 6 1 0 1.356891 -0.858787 -1.818254 7 1 0 2.285201 -1.116899 -0.333870 8 1 0 -3.155372 0.214461 -0.643525 9 1 0 -2.497078 -0.115006 0.954341 10 1 0 -2.018044 1.348825 0.087198 11 1 0 -0.974450 -0.102120 -1.719269 12 1 0 -1.367913 -1.526162 -0.776992 13 6 0 0.213315 -0.853669 1.459935 14 1 0 -0.447896 -0.224468 2.053716 15 1 0 -0.150722 -1.884690 1.513586 16 1 0 1.207873 -0.818866 1.905495 17 17 0 0.840572 1.365370 -0.007485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9982742 2.3579480 1.8942006 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 316.8900539649 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-1704971/199534/Gau-591753.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000005 -0.000377 -0.001590 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) = -657.463556145 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.000036192 -0.000012102 0.000023268 2 6 0.000053684 -0.000012349 -0.000006966 3 6 -0.000093798 0.000144958 0.000023281 4 6 0.000021467 -0.000022640 -0.000085884 5 1 -0.000023594 0.000047584 -0.000003724 6 1 -0.000025517 -0.000036415 -0.000009936 7 1 0.000045603 0.000000353 -0.000004035 8 1 -0.000042099 0.000002300 0.000012973 9 1 0.000026458 0.000037834 -0.000004700 10 1 0.000027143 -0.000030189 -0.000005271 11 1 -0.000000584 -0.000038322 0.000016134 12 1 -0.000016676 0.000051242 0.000029239 13 6 -0.000021204 -0.000071864 0.000026470 14 1 -0.000011162 -0.000019501 -0.000044067 15 1 -0.000033185 0.000040157 0.000014388 16 1 0.000022935 -0.000014012 0.000028622 17 17 0.000034337 -0.000067033 -0.000009794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144958 RMS 0.000039864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104932 RMS 0.000029298 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= -1.24D-06 DEPred=-1.12D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.2020D-02 Trust test= 1.10D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00343 0.00369 0.00381 0.00453 0.02954 Eigenvalues --- 0.03569 0.04767 0.05378 0.05464 0.05501 Eigenvalues --- 0.05620 0.05717 0.05732 0.06757 0.07462 Eigenvalues --- 0.09089 0.12602 0.12717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16057 0.16761 0.18704 0.18846 0.22754 Eigenvalues --- 0.28951 0.29375 0.29500 0.32569 0.33718 Eigenvalues --- 0.33934 0.33993 0.34117 0.34197 0.34273 Eigenvalues --- 0.34359 0.34377 0.34429 0.34535 0.35595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.48646707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13184 0.01290 -0.13730 -0.00744 Iteration 1 RMS(Cart)= 0.00042931 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88755 -0.00003 -0.00000 -0.00008 -0.00008 2.88747 R2 2.06367 0.00004 -0.00005 0.00015 0.00009 2.06377 R3 2.06291 0.00004 -0.00006 0.00017 0.00012 2.06303 R4 2.06144 0.00004 -0.00007 0.00017 0.00011 2.06155 R5 2.90008 -0.00010 -0.00005 -0.00036 -0.00041 2.89967 R6 2.06541 0.00004 -0.00007 0.00015 0.00008 2.06549 R7 2.07314 0.00006 -0.00005 0.00023 0.00018 2.07332 R8 2.88178 -0.00010 -0.00004 -0.00034 -0.00037 2.88140 R9 2.88026 -0.00008 -0.00007 -0.00025 -0.00032 2.87994 R10 3.53321 0.00008 0.00072 0.00025 0.00097 3.53418 R11 2.06809 0.00005 -0.00004 0.00019 0.00015 2.06824 R12 2.06078 0.00004 -0.00007 0.00017 0.00009 2.06087 R13 2.06035 0.00004 -0.00007 0.00016 0.00009 2.06044 R14 2.05769 0.00004 -0.00007 0.00017 0.00010 2.05779 R15 2.06872 0.00005 -0.00005 0.00020 0.00016 2.06887 R16 2.06048 0.00003 -0.00006 0.00015 0.00009 2.06056 A1 1.91844 -0.00003 0.00005 -0.00022 -0.00018 1.91826 A2 1.95678 -0.00001 0.00006 -0.00010 -0.00004 1.95675 A3 1.94150 -0.00000 0.00004 -0.00003 0.00001 1.94151 A4 1.87353 0.00002 -0.00006 0.00014 0.00009 1.87361 A5 1.88294 0.00002 -0.00007 0.00018 0.00011 1.88305 A6 1.88785 0.00001 -0.00003 0.00005 0.00002 1.88787 A7 2.04233 -0.00006 0.00020 -0.00044 -0.00023 2.04209 A8 1.91243 0.00003 0.00001 0.00010 0.00011 1.91254 A9 1.90741 0.00003 -0.00016 0.00027 0.00011 1.90752 A10 1.88367 0.00001 0.00009 -0.00012 -0.00003 1.88364 A11 1.85361 0.00001 -0.00005 0.00003 -0.00002 1.85359 A12 1.85503 -0.00000 -0.00012 0.00021 0.00009 1.85512 A13 1.93091 0.00001 0.00011 0.00007 0.00018 1.93109 A14 1.98032 -0.00000 0.00011 0.00004 0.00016 1.98047 A15 1.88211 0.00000 -0.00012 -0.00006 -0.00018 1.88193 A16 1.94362 0.00000 0.00015 0.00004 0.00019 1.94381 A17 1.85531 -0.00001 -0.00014 -0.00009 -0.00022 1.85509 A18 1.86488 0.00000 -0.00016 -0.00002 -0.00018 1.86470 A19 1.90849 -0.00002 0.00002 -0.00011 -0.00009 1.90840 A20 1.94036 -0.00002 0.00009 -0.00016 -0.00007 1.94029 A21 1.93910 -0.00003 0.00011 -0.00020 -0.00009 1.93901 A22 1.89081 0.00002 -0.00008 0.00015 0.00007 1.89087 A23 1.89041 0.00002 -0.00009 0.00015 0.00006 1.89047 A24 1.89337 0.00003 -0.00005 0.00018 0.00014 1.89350 A25 1.95273 -0.00003 0.00009 -0.00022 -0.00013 1.95260 A26 1.90716 -0.00001 0.00001 -0.00006 -0.00005 1.90711 A27 1.93235 -0.00002 0.00009 -0.00011 -0.00002 1.93233 A28 1.89185 0.00002 -0.00007 0.00010 0.00003 1.89187 A29 1.88873 0.00003 -0.00005 0.00019 0.00014 1.88887 A30 1.88952 0.00001 -0.00008 0.00012 0.00004 1.88956 D1 3.09694 0.00000 0.00019 0.00003 0.00022 3.09716 D2 0.94618 0.00002 -0.00009 0.00044 0.00034 0.94652 D3 -1.07993 -0.00001 0.00014 -0.00003 0.00011 -1.07981 D4 -1.10390 -0.00000 0.00019 -0.00000 0.00019 -1.10371 D5 3.02853 0.00001 -0.00009 0.00040 0.00031 3.02884 D6 1.00242 -0.00001 0.00014 -0.00006 0.00008 1.00250 D7 1.01257 -0.00000 0.00022 -0.00003 0.00020 1.01277 D8 -1.13818 0.00001 -0.00006 0.00038 0.00032 -1.13787 D9 3.11890 -0.00001 0.00017 -0.00009 0.00009 3.11898 D10 -3.13804 0.00000 -0.00050 0.00020 -0.00030 -3.13834 D11 0.94609 -0.00000 -0.00088 0.00006 -0.00082 0.94527 D12 -1.11583 -0.00000 -0.00067 0.00010 -0.00057 -1.11640 D13 -0.97262 -0.00000 -0.00026 -0.00008 -0.00034 -0.97296 D14 3.11152 -0.00001 -0.00064 -0.00023 -0.00087 3.11064 D15 1.04959 -0.00001 -0.00043 -0.00018 -0.00062 1.04897 D16 1.01071 0.00000 -0.00039 0.00012 -0.00027 1.01044 D17 -1.18834 -0.00000 -0.00077 -0.00002 -0.00079 -1.18913 D18 3.03292 -0.00000 -0.00056 0.00002 -0.00054 3.03238 D19 -1.12396 -0.00000 -0.00017 0.00006 -0.00011 -1.12407 D20 0.96302 -0.00000 -0.00021 0.00008 -0.00013 0.96289 D21 3.07352 -0.00000 -0.00014 0.00007 -0.00007 3.07346 D22 1.09548 0.00000 0.00018 0.00021 0.00039 1.09587 D23 -3.10072 0.00000 0.00014 0.00022 0.00037 -3.10035 D24 -0.99022 0.00000 0.00021 0.00022 0.00043 -0.98979 D25 3.12039 -0.00000 -0.00001 0.00015 0.00014 3.12053 D26 -1.07581 0.00000 -0.00005 0.00017 0.00012 -1.07569 D27 1.03469 0.00000 0.00002 0.00016 0.00018 1.03487 D28 -1.05342 0.00001 0.00039 0.00013 0.00051 -1.05291 D29 1.04178 0.00000 0.00036 0.00007 0.00043 1.04221 D30 3.12138 0.00000 0.00032 0.00011 0.00043 3.12182 D31 3.03748 -0.00000 0.00002 -0.00004 -0.00001 3.03747 D32 -1.15051 -0.00001 -0.00000 -0.00009 -0.00010 -1.15060 D33 0.92910 -0.00001 -0.00004 -0.00005 -0.00009 0.92900 D34 1.01845 0.00000 0.00020 0.00006 0.00026 1.01871 D35 3.11365 0.00000 0.00017 0.00000 0.00018 3.11383 D36 -1.08993 0.00000 0.00014 0.00004 0.00018 -1.08975 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.739576D-07 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) 1.092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.093 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0971 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.525 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.5242 -DE/DX = -0.0001 ! ! R10 R(3,17) 1.8697 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.0944 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0001 ! ! R16 R(13,16) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9185 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1155 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2398 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3451 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8846 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0168 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 109.5739 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.2863 -DE/DX = 0.0 ! ! A10 A(3,2,11) 107.9263 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2042 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2853 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6329 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.4638 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.8372 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.3612 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.3016 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.8498 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3485 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1747 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1021 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3352 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3123 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4819 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8833 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2724 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7155 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3948 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2164 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2616 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.4413 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 54.2121 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -61.8752 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.2488 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 173.5219 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 57.4347 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.0161 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -65.2132 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) 178.6996 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.7966 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 54.2072 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -63.9324 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -55.727 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) 178.2767 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 60.1371 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 57.9094 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) -68.0868 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 173.7736 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.3983 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 55.1771 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 176.0999 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 62.7666 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.6581 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -56.7353 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 178.7852 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -61.6394 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 59.2834 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -60.3564 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 59.6897 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) 178.8422 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 174.0348 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -65.9191 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 53.2334 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 58.3529 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) 178.399 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -62.4485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001283 -0.000038 0.003589 2 6 0 0.002771 0.001588 1.531615 3 6 0 1.370632 0.004672 2.227401 4 6 0 1.202560 0.000927 3.743075 5 1 0 0.716035 0.929857 4.056230 6 1 0 0.584776 -0.836602 4.068824 7 1 0 2.168158 -0.066105 4.244928 8 1 0 -1.024695 -0.048025 -0.367403 9 1 0 0.454550 0.903390 -0.408791 10 1 0 0.540937 -0.861955 -0.391211 11 1 0 -0.559719 -0.860402 1.899249 12 1 0 -0.526808 0.891590 1.893530 13 6 0 2.280343 1.139831 1.772506 14 1 0 2.490290 1.088831 0.705271 15 1 0 1.795396 2.098268 1.983766 16 1 0 3.229538 1.111740 2.308342 17 17 0 2.238432 -1.593076 1.791653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528027 0.000000 3 C 2.611604 1.534656 0.000000 4 C 3.927700 2.515960 1.524970 0.000000 5 H 4.218942 2.782824 2.151530 1.094388 0.000000 6 H 4.191234 2.734726 2.171671 1.090516 1.771374 7 H 4.763262 3.472110 2.170593 1.090288 1.770934 8 H 1.092048 2.159727 3.531767 4.675372 4.853342 9 H 1.091646 2.186899 2.931963 4.314158 4.472749 10 H 1.090869 2.175451 2.880375 4.274884 4.798018 11 H 2.156032 1.092967 2.140628 2.692065 3.079796 12 H 2.155402 1.097060 2.120936 2.684179 2.494673 13 C 3.102013 2.557530 1.524169 2.518306 2.776066 14 H 2.805913 2.837726 2.178512 3.474196 3.795020 15 H 3.397474 2.795355 2.150099 2.800975 2.612529 16 H 4.119413 3.499681 2.165106 2.720479 3.066902 17 Cl 3.277160 2.758397 1.869693 2.724321 3.716341 6 7 8 9 10 6 H 0.000000 7 H 1.769683 0.000000 8 H 4.784597 5.609656 0.000000 9 H 4.805577 5.053066 1.759282 0.000000 10 H 4.460323 4.977450 1.764725 1.767545 0.000000 11 H 2.453058 3.684349 2.452320 3.076809 2.541191 12 H 2.992352 3.702579 2.498518 2.502776 3.071652 13 C 3.471933 2.753133 4.112602 2.854379 3.422623 14 H 4.318769 3.737220 3.846842 2.328037 2.967796 15 H 3.798228 3.152192 4.252938 2.991643 3.997136 16 H 3.726943 2.502841 5.157826 3.889316 4.290877 17 Cl 2.914162 2.890526 4.206745 3.775782 2.860231 11 12 13 14 15 11 H 0.000000 12 H 1.752311 0.000000 13 C 3.476054 2.820704 0.000000 14 H 3.811515 3.248652 1.088884 0.000000 15 H 3.782517 2.618558 1.094717 1.770985 0.000000 16 H 4.291290 3.785587 1.090358 1.765460 1.770692 17 Cl 2.894483 3.718938 2.733296 2.904528 3.722796 16 17 16 H 0.000000 17 Cl 2.926651 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 -2.255225 0.290513 -0.029912 2 6 0 -1.105649 -0.463970 -0.696318 3 6 0 0.259955 -0.411861 0.001950 4 6 0 1.296987 -1.205158 -0.785944 5 1 0 1.015496 -2.262698 -0.793437 6 1 0 1.356891 -0.858787 -1.818254 7 1 0 2.285201 -1.116899 -0.333870 8 1 0 -3.155372 0.214461 -0.643525 9 1 0 -2.497078 -0.115006 0.954341 10 1 0 -2.018044 1.348825 0.087198 11 1 0 -0.974450 -0.102120 -1.719269 12 1 0 -1.367913 -1.526162 -0.776992 13 6 0 0.213315 -0.853669 1.459935 14 1 0 -0.447896 -0.224468 2.053716 15 1 0 -0.150722 -1.884690 1.513586 16 1 0 1.207873 -0.818866 1.905495 17 17 0 0.840572 1.365370 -0.007485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9982742 2.3579480 1.8942006 ********************************************************************** 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 -- -101.52464 -10.24613 -10.18057 -10.17284 -10.17262 Alpha occ. eigenvalues -- -10.16255 -9.43932 -7.20324 -7.19439 -7.19433 Alpha occ. eigenvalues -- -0.86817 -0.77459 -0.74603 -0.70689 -0.64220 Alpha occ. eigenvalues -- -0.55009 -0.47962 -0.47091 -0.44976 -0.43432 Alpha occ. eigenvalues -- -0.40972 -0.39766 -0.37840 -0.37005 -0.35237 Alpha occ. eigenvalues -- -0.34579 -0.34294 -0.29268 -0.29146 Alpha virt. eigenvalues -- -0.00495 0.00574 0.01783 0.02365 0.03249 Alpha virt. eigenvalues -- 0.04519 0.05128 0.05676 0.06127 0.06418 Alpha virt. eigenvalues -- 0.07947 0.08895 0.09462 0.09723 0.10199 Alpha virt. eigenvalues -- 0.10804 0.11508 0.12614 0.12844 0.14151 Alpha virt. eigenvalues -- 0.15247 0.15403 0.16823 0.17169 0.18808 Alpha virt. eigenvalues -- 0.19375 0.19777 0.20527 0.21790 0.22342 Alpha virt. eigenvalues -- 0.23179 0.24155 0.24842 0.25018 0.25407 Alpha virt. eigenvalues -- 0.25654 0.27346 0.29648 0.30201 0.35647 Alpha virt. eigenvalues -- 0.37635 0.37979 0.40866 0.41195 0.41920 Alpha virt. eigenvalues -- 0.42783 0.44154 0.45189 0.46325 0.47871 Alpha virt. eigenvalues -- 0.48580 0.49434 0.50387 0.50999 0.51749 Alpha virt. eigenvalues -- 0.53689 0.55888 0.56715 0.57407 0.58149 Alpha virt. eigenvalues -- 0.59669 0.60633 0.61420 0.62816 0.63508 Alpha virt. eigenvalues -- 0.63847 0.65348 0.66915 0.68700 0.71093 Alpha virt. eigenvalues -- 0.72879 0.74297 0.74995 0.76426 0.79393 Alpha virt. eigenvalues -- 0.81743 0.82130 0.86957 0.88384 0.89057 Alpha virt. eigenvalues -- 0.91129 0.95899 0.98804 0.99598 1.05001 Alpha virt. eigenvalues -- 1.06811 1.08385 1.09586 1.10211 1.13043 Alpha virt. eigenvalues -- 1.17925 1.18881 1.21720 1.22897 1.24255 Alpha virt. eigenvalues -- 1.27493 1.28599 1.30464 1.31293 1.34151 Alpha virt. eigenvalues -- 1.38491 1.42652 1.43447 1.46428 1.47780 Alpha virt. eigenvalues -- 1.49929 1.50018 1.51194 1.70488 1.73093 Alpha virt. eigenvalues -- 1.77177 1.79702 1.80755 1.84883 1.86223 Alpha virt. eigenvalues -- 1.92103 1.93941 1.98055 2.04343 2.12353 Alpha virt. eigenvalues -- 2.15881 2.18070 2.20234 2.22505 2.24232 Alpha virt. eigenvalues -- 2.28198 2.28819 2.30523 2.32631 2.33923 Alpha virt. eigenvalues -- 2.35312 2.36456 2.37120 2.38085 2.38904 Alpha virt. eigenvalues -- 2.40461 2.41776 2.42343 2.44549 2.46615 Alpha virt. eigenvalues -- 2.49396 2.49859 2.52955 2.55985 2.59511 Alpha virt. eigenvalues -- 2.64303 2.67263 2.68710 2.69645 2.72685 Alpha virt. eigenvalues -- 2.74688 2.76497 2.81351 2.83603 2.85386 Alpha virt. eigenvalues -- 2.87751 2.89530 2.99236 3.13699 3.14849 Alpha virt. eigenvalues -- 3.20321 3.21105 3.22666 3.25322 3.28716 Alpha virt. eigenvalues -- 3.31230 3.33702 3.38454 3.40379 3.45306 Alpha virt. eigenvalues -- 3.47472 3.52124 3.53807 3.54676 3.56019 Alpha virt. eigenvalues -- 3.57927 3.59869 3.62241 3.63968 3.65284 Alpha virt. eigenvalues -- 3.72893 3.73973 3.77072 3.79349 3.83693 Alpha virt. eigenvalues -- 3.91305 4.04982 4.19650 4.20992 4.23669 Alpha virt. eigenvalues -- 4.23909 4.25924 4.28089 4.34411 4.42387 Alpha virt. eigenvalues -- 4.50735 4.55431 9.88458 23.67406 23.91752 Alpha virt. eigenvalues -- 23.97341 24.01425 24.07269 26.07482 26.15912 Alpha virt. eigenvalues -- 27.30799 215.88809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286856 -0.032606 0.096669 -0.128460 0.002576 -0.000587 2 C -0.032606 5.643113 -0.367631 0.272898 -0.018841 -0.009562 3 C 0.096669 -0.367631 6.578799 -0.277068 -0.047240 -0.024947 4 C -0.128460 0.272898 -0.277068 5.497585 0.414480 0.406772 5 H 0.002576 -0.018841 -0.047240 0.414480 0.558783 -0.027376 6 H -0.000587 -0.009562 -0.024947 0.406772 -0.027376 0.537888 7 H -0.001226 0.021105 -0.023909 0.408202 -0.028320 -0.026068 8 H 0.395123 -0.031785 0.012802 0.002226 -0.000007 -0.000041 9 H 0.426206 -0.040253 -0.022866 0.000922 0.000046 0.000020 10 H 0.444757 -0.056498 -0.002060 -0.001741 0.000019 0.000052 11 H -0.023081 0.411237 -0.051541 -0.014146 0.000921 0.003204 12 H -0.021172 0.405962 -0.036938 -0.013696 0.002173 0.000465 13 C 0.035994 -0.049489 -0.048025 -0.071242 -0.017010 0.021837 14 H 0.006371 -0.019942 -0.024390 0.013199 0.000133 -0.000386 15 H -0.001093 -0.013252 -0.030601 -0.015302 0.000797 0.000009 16 H -0.001149 0.024995 -0.024857 -0.001988 0.000650 -0.000069 17 Cl 0.081433 0.041186 -0.729785 0.137266 0.029188 -0.013791 7 8 9 10 11 12 1 C -0.001226 0.395123 0.426206 0.444757 -0.023081 -0.021172 2 C 0.021105 -0.031785 -0.040253 -0.056498 0.411237 0.405962 3 C -0.023909 0.012802 -0.022866 -0.002060 -0.051541 -0.036938 4 C 0.408202 0.002226 0.000922 -0.001741 -0.014146 -0.013696 5 H -0.028320 -0.000007 0.000046 0.000019 0.000921 0.002173 6 H -0.026068 -0.000041 0.000020 0.000052 0.003204 0.000465 7 H 0.533591 0.000014 -0.000002 0.000003 -0.000105 0.000063 8 H 0.000014 0.569950 -0.030360 -0.026866 -0.006700 -0.004977 9 H -0.000002 -0.030360 0.579983 -0.032517 0.007449 -0.007398 10 H 0.000003 -0.026866 -0.032517 0.534577 -0.004570 0.006908 11 H -0.000105 -0.006700 0.007449 -0.004570 0.580086 -0.035884 12 H 0.000063 -0.004977 -0.007398 0.006908 -0.035884 0.593223 13 C -0.009259 0.001556 0.007636 -0.008422 0.026687 -0.021102 14 H -0.000118 0.000081 -0.001552 0.000154 -0.000218 0.000449 15 H 0.000617 -0.000021 0.000170 0.000080 0.000161 0.000042 16 H 0.001788 0.000008 0.000105 -0.000075 -0.000251 -0.000042 17 Cl -0.012507 -0.000729 -0.000726 0.001709 -0.001800 0.023305 13 14 15 16 17 1 C 0.035994 0.006371 -0.001093 -0.001149 0.081433 2 C -0.049489 -0.019942 -0.013252 0.024995 0.041186 3 C -0.048025 -0.024390 -0.030601 -0.024857 -0.729785 4 C -0.071242 0.013199 -0.015302 -0.001988 0.137266 5 H -0.017010 0.000133 0.000797 0.000650 0.029188 6 H 0.021837 -0.000386 0.000009 -0.000069 -0.013791 7 H -0.009259 -0.000118 0.000617 0.001788 -0.012507 8 H 0.001556 0.000081 -0.000021 0.000008 -0.000729 9 H 0.007636 -0.001552 0.000170 0.000105 -0.000726 10 H -0.008422 0.000154 0.000080 -0.000075 0.001709 11 H 0.026687 -0.000218 0.000161 -0.000251 -0.001800 12 H -0.021102 0.000449 0.000042 -0.000042 0.023305 13 C 5.375229 0.416034 0.409296 0.396499 0.169926 14 H 0.416034 0.539430 -0.028603 -0.025477 -0.006580 15 H 0.409296 -0.028603 0.556019 -0.028027 0.021994 16 H 0.396499 -0.025477 -0.028027 0.537153 -0.009888 17 Cl 0.169926 -0.006580 0.021994 -0.009888 17.662094 Mulliken charges: 1 1 C -0.566611 2 C -0.180636 3 C 1.023587 4 C -0.629906 5 H 0.129028 6 H 0.132577 7 H 0.136131 8 H 0.119725 9 H 0.113137 10 H 0.144489 11 H 0.108550 12 H 0.108620 13 C -0.636147 14 H 0.131415 15 H 0.127714 16 H 0.130622 17 Cl -0.392295 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189260 2 C 0.036534 3 C 1.023587 4 C -0.232169 13 C -0.246396 17 Cl -0.392295 Electronic spatial extent (au): = 802.3421 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8568 Y= -2.2631 Z= -0.0079 Tot= 2.4199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1183 YY= -48.2054 ZZ= -46.3863 XY= -1.5367 XZ= 0.2537 YZ= -0.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1184 YY= -0.9688 ZZ= 0.8504 XY= -1.5367 XZ= 0.2537 YZ= -0.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1373 YYY= 2.3667 ZZZ= -0.6027 XYY= -0.1437 XXY= -0.4550 XXZ= -0.3243 XZZ= 0.5395 YZZ= 0.9635 YYZ= 0.1743 XYZ= 0.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.2293 YYYY= -343.1627 ZZZZ= -240.9460 XXXY= 1.8525 XXXZ= 6.8411 YYYX= 8.5487 YYYZ= -0.0738 ZZZX= -1.1213 ZZZY= -0.3817 XXYY= -147.4402 XXZZ= -124.4234 YYZZ= -103.7366 XXYZ= -1.0338 YYXZ= -0.2721 ZZXY= 0.3186 N-N= 3.168900539649D+02 E-N=-2.184104036064D+03 KE= 6.553637846599D+02 B after Tr= 0.000846 -0.002254 0.000171 Rot= 1.000000 0.000005 -0.000008 -0.000007 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,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=1.5280271 B2=1.53465616 B3=1.52496967 B4=1.09438751 B5=1.09051625 B6=1.09028795 B7=1.09204833 B8=1.09164624 B9=1.0908689 B10=1.09296728 B11=1.09705993 B12=1.52416902 B13=1.08888374 B14=1.0947172 B15=1.090358 B16=1.86969296 A1=117.01680911 A2=110.63293145 A3=109.34853867 A4=111.17467479 A5=111.10208643 A6=109.91851192 A7=112.11549611 A8=111.23982055 A9=109.57388591 A10=109.28629312 A11=111.36115678 A12=111.88326484 A13=109.27237197 A14=110.7154819 A15=106.30161303 D1=-179.79656483 D2=-64.39831498 D3=55.17705425 D4=176.09986971 D5=177.44134375 D6=-63.24883794 D7=58.01612989 D8=54.21205026 D9=-61.87515883 D10=62.76655043 D11=174.03477904 D12=-65.91910035 D13=53.23337974 D14=178.78518968 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 A\\0 ,1\C,0.0012827726,-0.0000378106,0.0035893847\C,0.0027710353,0.00158833 05,1.5316148975\C,1.3706315521,0.004671839,2.2274005203\C,1.2025604193 ,0.0009269989,3.7430754698\H,0.7160353472,0.929857452,4.0562297441\H,0 .5847755264,-0.8366021686,4.0688244599\H,2.1681579082,-0.0661049663,4. 2449280588\H,-1.0246953772,-0.0480253656,-0.3674033197\H,0.4545504648, 0.9033901598,-0.4087912947\H,0.540937329,-0.8619545596,-0.3912111245\H ,-0.5597187748,-0.8604024172,1.8992487374\H,-0.5268082799,0.891590277, 1.8935303076\C,2.2803430085,1.1398312588,1.7725056343\H,2.4902896025,1 .0888308769,0.7052712654\H,1.7953957058,2.0982679723,1.9837659701\H,3. 2295381158,1.1117397441,2.3083415102\Cl,2.2384315896,-1.5930761526,1.7 91652624\\Version=ES64L-G16RevC.01\State=1-A\HF=-657.4635561\RMSD=2.86 9e-09\RMSF=3.986e-05\Dipole=-0.4689565,0.8071608,0.1869792\Quadrupole= 0.0346004,-0.7159304,0.6813299,1.123429,0.1346324,0.2061085\PG=C01 [X( C5H11Cl1)]\\@ The archive entry for this job was punched. The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 12 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 12 minutes 23.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 16:59:17 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-1704971/199534/Gau-591753.chk" ---------------------- C5H11Cl Conformation A ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0012827726,-0.0000378106,0.0035893847 C,0,0.0027710353,0.0015883305,1.5316148975 C,0,1.3706315521,0.004671839,2.2274005203 C,0,1.2025604193,0.0009269989,3.7430754698 H,0,0.7160353472,0.929857452,4.0562297441 H,0,0.5847755264,-0.8366021686,4.0688244599 H,0,2.1681579082,-0.0661049663,4.2449280588 H,0,-1.0246953772,-0.0480253656,-0.3674033197 H,0,0.4545504648,0.9033901598,-0.4087912947 H,0,0.540937329,-0.8619545596,-0.3912111245 H,0,-0.5597187748,-0.8604024172,1.8992487374 H,0,-0.5268082799,0.891590277,1.8935303076 C,0,2.2803430085,1.1398312588,1.7725056343 H,0,2.4902896025,1.0888308769,0.7052712654 H,0,1.7953957058,2.0982679723,1.9837659701 H,0,3.2295381158,1.1117397441,2.3083415102 Cl,0,2.2384315896,-1.5930761526,1.791652624 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) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5347 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.093 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.525 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.5242 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.8697 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0944 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.9185 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 112.1155 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.2398 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.3451 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.8846 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.1657 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0168 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.5739 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.2863 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 107.9263 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 106.2042 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.2853 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.6329 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 113.4638 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 107.8372 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 111.3612 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 106.3016 calculate D2E/DX2 analytically ! ! A18 A(13,3,17) 106.8498 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.3485 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.1747 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.1021 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.3352 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.3123 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.4819 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 111.8833 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 109.2724 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 110.7155 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.3948 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.2164 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 108.2616 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 177.4413 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,11) 54.2121 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -61.8752 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -63.2488 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,11) 173.5219 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) 57.4347 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 58.0161 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,11) -65.2132 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,12) 178.6996 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.7966 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 54.2072 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -63.9324 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) -55.727 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,13) 178.2767 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,17) 60.1371 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) 57.9094 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,13) -68.0868 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,17) 173.7736 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -64.3983 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 55.1771 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 176.0999 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 62.7666 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -177.6581 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,7) -56.7353 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 178.7852 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,6) -61.6394 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,7) 59.2834 calculate D2E/DX2 analytically ! ! D28 D(2,3,13,14) -60.3564 calculate D2E/DX2 analytically ! ! D29 D(2,3,13,15) 59.6897 calculate D2E/DX2 analytically ! ! D30 D(2,3,13,16) 178.8422 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,14) 174.0348 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,15) -65.9191 calculate D2E/DX2 analytically ! ! D33 D(4,3,13,16) 53.2334 calculate D2E/DX2 analytically ! ! D34 D(17,3,13,14) 58.3529 calculate D2E/DX2 analytically ! ! D35 D(17,3,13,15) 178.399 calculate D2E/DX2 analytically ! ! D36 D(17,3,13,16) -62.4485 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 0.001283 -0.000038 0.003589 2 6 0 0.002771 0.001588 1.531615 3 6 0 1.370632 0.004672 2.227401 4 6 0 1.202560 0.000927 3.743075 5 1 0 0.716035 0.929857 4.056230 6 1 0 0.584776 -0.836602 4.068824 7 1 0 2.168158 -0.066105 4.244928 8 1 0 -1.024695 -0.048025 -0.367403 9 1 0 0.454550 0.903390 -0.408791 10 1 0 0.540937 -0.861955 -0.391211 11 1 0 -0.559719 -0.860402 1.899249 12 1 0 -0.526808 0.891590 1.893530 13 6 0 2.280343 1.139831 1.772506 14 1 0 2.490290 1.088831 0.705271 15 1 0 1.795396 2.098268 1.983766 16 1 0 3.229538 1.111740 2.308342 17 17 0 2.238432 -1.593076 1.791653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528027 0.000000 3 C 2.611604 1.534656 0.000000 4 C 3.927700 2.515960 1.524970 0.000000 5 H 4.218942 2.782824 2.151530 1.094388 0.000000 6 H 4.191234 2.734726 2.171671 1.090516 1.771374 7 H 4.763262 3.472110 2.170593 1.090288 1.770934 8 H 1.092048 2.159727 3.531767 4.675372 4.853342 9 H 1.091646 2.186899 2.931963 4.314158 4.472749 10 H 1.090869 2.175451 2.880375 4.274884 4.798018 11 H 2.156032 1.092967 2.140628 2.692065 3.079796 12 H 2.155402 1.097060 2.120936 2.684179 2.494673 13 C 3.102013 2.557530 1.524169 2.518306 2.776066 14 H 2.805913 2.837726 2.178512 3.474196 3.795020 15 H 3.397474 2.795355 2.150099 2.800975 2.612529 16 H 4.119413 3.499681 2.165106 2.720479 3.066902 17 Cl 3.277160 2.758397 1.869693 2.724321 3.716341 6 7 8 9 10 6 H 0.000000 7 H 1.769683 0.000000 8 H 4.784597 5.609656 0.000000 9 H 4.805577 5.053066 1.759282 0.000000 10 H 4.460323 4.977450 1.764725 1.767545 0.000000 11 H 2.453058 3.684349 2.452320 3.076809 2.541191 12 H 2.992352 3.702579 2.498518 2.502776 3.071652 13 C 3.471933 2.753133 4.112602 2.854379 3.422623 14 H 4.318769 3.737220 3.846842 2.328037 2.967796 15 H 3.798228 3.152192 4.252938 2.991643 3.997136 16 H 3.726943 2.502841 5.157826 3.889316 4.290877 17 Cl 2.914162 2.890526 4.206745 3.775782 2.860231 11 12 13 14 15 11 H 0.000000 12 H 1.752311 0.000000 13 C 3.476054 2.820704 0.000000 14 H 3.811515 3.248652 1.088884 0.000000 15 H 3.782517 2.618558 1.094717 1.770985 0.000000 16 H 4.291290 3.785587 1.090358 1.765460 1.770692 17 Cl 2.894483 3.718938 2.733296 2.904528 3.722796 16 17 16 H 0.000000 17 Cl 2.926651 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 -2.255225 0.290513 -0.029912 2 6 0 -1.105649 -0.463970 -0.696318 3 6 0 0.259955 -0.411861 0.001950 4 6 0 1.296987 -1.205158 -0.785944 5 1 0 1.015496 -2.262698 -0.793437 6 1 0 1.356891 -0.858787 -1.818254 7 1 0 2.285201 -1.116899 -0.333870 8 1 0 -3.155372 0.214461 -0.643525 9 1 0 -2.497078 -0.115006 0.954341 10 1 0 -2.018044 1.348825 0.087198 11 1 0 -0.974450 -0.102120 -1.719269 12 1 0 -1.367913 -1.526162 -0.776992 13 6 0 0.213315 -0.853669 1.459935 14 1 0 -0.447896 -0.224468 2.053716 15 1 0 -0.150722 -1.884690 1.513586 16 1 0 1.207873 -0.818866 1.905495 17 17 0 0.840572 1.365370 -0.007485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9982742 2.3579480 1.8942006 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 316.8900539649 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-1704971/199534/Gau-591753.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) = -657.463556145 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 0.66612277D+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 3.01D+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= 8.15D+00 5.09D-01. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 1.17D-01 5.62D-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 1.38D-04. 25 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 1.00D-09 4.18D-06. 6 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 1.03D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 9.60D-16 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 289 with 54 vectors. Isotropic polarizability for W= 0.000000 76.28 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 -- -101.52464 -10.24613 -10.18057 -10.17284 -10.17262 Alpha occ. eigenvalues -- -10.16255 -9.43932 -7.20324 -7.19439 -7.19433 Alpha occ. eigenvalues -- -0.86817 -0.77459 -0.74603 -0.70689 -0.64220 Alpha occ. eigenvalues -- -0.55009 -0.47962 -0.47091 -0.44976 -0.43432 Alpha occ. eigenvalues -- -0.40972 -0.39766 -0.37840 -0.37005 -0.35237 Alpha occ. eigenvalues -- -0.34579 -0.34294 -0.29268 -0.29146 Alpha virt. eigenvalues -- -0.00495 0.00574 0.01783 0.02365 0.03249 Alpha virt. eigenvalues -- 0.04519 0.05128 0.05676 0.06127 0.06418 Alpha virt. eigenvalues -- 0.07947 0.08895 0.09462 0.09723 0.10199 Alpha virt. eigenvalues -- 0.10804 0.11508 0.12614 0.12844 0.14151 Alpha virt. eigenvalues -- 0.15247 0.15403 0.16823 0.17169 0.18808 Alpha virt. eigenvalues -- 0.19375 0.19777 0.20527 0.21790 0.22342 Alpha virt. eigenvalues -- 0.23179 0.24155 0.24842 0.25018 0.25407 Alpha virt. eigenvalues -- 0.25654 0.27346 0.29648 0.30201 0.35647 Alpha virt. eigenvalues -- 0.37635 0.37979 0.40866 0.41195 0.41920 Alpha virt. eigenvalues -- 0.42783 0.44154 0.45189 0.46325 0.47871 Alpha virt. eigenvalues -- 0.48580 0.49434 0.50387 0.50999 0.51749 Alpha virt. eigenvalues -- 0.53689 0.55888 0.56715 0.57407 0.58149 Alpha virt. eigenvalues -- 0.59669 0.60633 0.61420 0.62816 0.63508 Alpha virt. eigenvalues -- 0.63847 0.65348 0.66915 0.68700 0.71093 Alpha virt. eigenvalues -- 0.72879 0.74297 0.74995 0.76426 0.79393 Alpha virt. eigenvalues -- 0.81743 0.82130 0.86957 0.88384 0.89057 Alpha virt. eigenvalues -- 0.91128 0.95899 0.98804 0.99598 1.05001 Alpha virt. eigenvalues -- 1.06811 1.08385 1.09586 1.10211 1.13043 Alpha virt. eigenvalues -- 1.17925 1.18881 1.21720 1.22897 1.24255 Alpha virt. eigenvalues -- 1.27493 1.28599 1.30464 1.31293 1.34151 Alpha virt. eigenvalues -- 1.38491 1.42652 1.43447 1.46428 1.47780 Alpha virt. eigenvalues -- 1.49929 1.50018 1.51194 1.70488 1.73093 Alpha virt. eigenvalues -- 1.77177 1.79702 1.80755 1.84883 1.86223 Alpha virt. eigenvalues -- 1.92103 1.93941 1.98055 2.04343 2.12353 Alpha virt. eigenvalues -- 2.15881 2.18070 2.20234 2.22505 2.24232 Alpha virt. eigenvalues -- 2.28198 2.28819 2.30523 2.32631 2.33923 Alpha virt. eigenvalues -- 2.35312 2.36456 2.37120 2.38085 2.38904 Alpha virt. eigenvalues -- 2.40461 2.41776 2.42343 2.44549 2.46615 Alpha virt. eigenvalues -- 2.49396 2.49859 2.52955 2.55985 2.59511 Alpha virt. eigenvalues -- 2.64303 2.67263 2.68710 2.69645 2.72685 Alpha virt. eigenvalues -- 2.74688 2.76497 2.81351 2.83603 2.85386 Alpha virt. eigenvalues -- 2.87751 2.89530 2.99236 3.13699 3.14849 Alpha virt. eigenvalues -- 3.20321 3.21105 3.22666 3.25322 3.28716 Alpha virt. eigenvalues -- 3.31230 3.33702 3.38454 3.40379 3.45306 Alpha virt. eigenvalues -- 3.47472 3.52124 3.53807 3.54676 3.56019 Alpha virt. eigenvalues -- 3.57927 3.59869 3.62241 3.63968 3.65284 Alpha virt. eigenvalues -- 3.72893 3.73973 3.77072 3.79349 3.83693 Alpha virt. eigenvalues -- 3.91305 4.04982 4.19650 4.20992 4.23669 Alpha virt. eigenvalues -- 4.23909 4.25924 4.28089 4.34411 4.42387 Alpha virt. eigenvalues -- 4.50735 4.55431 9.88458 23.67406 23.91752 Alpha virt. eigenvalues -- 23.97341 24.01425 24.07269 26.07482 26.15912 Alpha virt. eigenvalues -- 27.30799 215.88809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286856 -0.032606 0.096669 -0.128460 0.002576 -0.000587 2 C -0.032606 5.643113 -0.367631 0.272898 -0.018841 -0.009562 3 C 0.096669 -0.367631 6.578799 -0.277068 -0.047240 -0.024947 4 C -0.128460 0.272898 -0.277068 5.497585 0.414480 0.406772 5 H 0.002576 -0.018841 -0.047240 0.414480 0.558783 -0.027376 6 H -0.000587 -0.009562 -0.024947 0.406772 -0.027376 0.537888 7 H -0.001226 0.021105 -0.023909 0.408202 -0.028320 -0.026068 8 H 0.395123 -0.031785 0.012802 0.002226 -0.000007 -0.000041 9 H 0.426206 -0.040253 -0.022866 0.000922 0.000046 0.000020 10 H 0.444757 -0.056498 -0.002060 -0.001741 0.000019 0.000052 11 H -0.023081 0.411237 -0.051541 -0.014146 0.000921 0.003204 12 H -0.021172 0.405962 -0.036938 -0.013696 0.002173 0.000465 13 C 0.035994 -0.049489 -0.048025 -0.071242 -0.017010 0.021837 14 H 0.006371 -0.019942 -0.024390 0.013199 0.000133 -0.000386 15 H -0.001093 -0.013252 -0.030601 -0.015302 0.000797 0.000009 16 H -0.001149 0.024995 -0.024857 -0.001988 0.000650 -0.000069 17 Cl 0.081433 0.041186 -0.729785 0.137266 0.029188 -0.013791 7 8 9 10 11 12 1 C -0.001226 0.395123 0.426206 0.444757 -0.023081 -0.021172 2 C 0.021105 -0.031785 -0.040253 -0.056498 0.411237 0.405962 3 C -0.023909 0.012802 -0.022866 -0.002060 -0.051541 -0.036938 4 C 0.408202 0.002226 0.000922 -0.001741 -0.014146 -0.013696 5 H -0.028320 -0.000007 0.000046 0.000019 0.000921 0.002173 6 H -0.026068 -0.000041 0.000020 0.000052 0.003204 0.000465 7 H 0.533591 0.000014 -0.000002 0.000003 -0.000105 0.000063 8 H 0.000014 0.569950 -0.030360 -0.026866 -0.006700 -0.004977 9 H -0.000002 -0.030360 0.579983 -0.032517 0.007449 -0.007398 10 H 0.000003 -0.026866 -0.032517 0.534577 -0.004570 0.006908 11 H -0.000105 -0.006700 0.007449 -0.004570 0.580086 -0.035884 12 H 0.000063 -0.004977 -0.007398 0.006908 -0.035884 0.593223 13 C -0.009259 0.001556 0.007636 -0.008422 0.026687 -0.021102 14 H -0.000118 0.000081 -0.001552 0.000154 -0.000218 0.000449 15 H 0.000617 -0.000021 0.000170 0.000080 0.000161 0.000042 16 H 0.001788 0.000008 0.000105 -0.000075 -0.000251 -0.000042 17 Cl -0.012507 -0.000729 -0.000726 0.001709 -0.001800 0.023305 13 14 15 16 17 1 C 0.035994 0.006371 -0.001093 -0.001149 0.081433 2 C -0.049489 -0.019942 -0.013252 0.024995 0.041186 3 C -0.048025 -0.024390 -0.030601 -0.024857 -0.729785 4 C -0.071242 0.013199 -0.015302 -0.001988 0.137266 5 H -0.017010 0.000133 0.000797 0.000650 0.029188 6 H 0.021837 -0.000386 0.000009 -0.000069 -0.013791 7 H -0.009259 -0.000118 0.000617 0.001788 -0.012507 8 H 0.001556 0.000081 -0.000021 0.000008 -0.000729 9 H 0.007636 -0.001552 0.000170 0.000105 -0.000726 10 H -0.008422 0.000154 0.000080 -0.000075 0.001709 11 H 0.026687 -0.000218 0.000161 -0.000251 -0.001800 12 H -0.021102 0.000449 0.000042 -0.000042 0.023305 13 C 5.375230 0.416034 0.409296 0.396499 0.169926 14 H 0.416034 0.539430 -0.028603 -0.025477 -0.006580 15 H 0.409296 -0.028603 0.556019 -0.028027 0.021994 16 H 0.396499 -0.025477 -0.028027 0.537153 -0.009888 17 Cl 0.169926 -0.006580 0.021994 -0.009888 17.662094 Mulliken charges: 1 1 C -0.566611 2 C -0.180636 3 C 1.023587 4 C -0.629906 5 H 0.129028 6 H 0.132577 7 H 0.136131 8 H 0.119725 9 H 0.113137 10 H 0.144489 11 H 0.108550 12 H 0.108620 13 C -0.636147 14 H 0.131415 15 H 0.127714 16 H 0.130622 17 Cl -0.392295 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189260 2 C 0.036534 3 C 1.023587 4 C -0.232169 13 C -0.246396 17 Cl -0.392295 APT charges: 1 1 C 0.045308 2 C 0.042381 3 C 0.483223 4 C -0.015382 5 H -0.012004 6 H 0.002887 7 H -0.000967 8 H -0.019943 9 H -0.015814 10 H 0.008527 11 H -0.023604 12 H -0.039497 13 C -0.025773 14 H 0.008503 15 H -0.011642 16 H 0.002919 17 Cl -0.429122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018077 2 C -0.020720 3 C 0.483223 4 C -0.025466 13 C -0.025993 17 Cl -0.429122 Electronic spatial extent (au): = 802.3421 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8568 Y= -2.2631 Z= -0.0079 Tot= 2.4199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1183 YY= -48.2054 ZZ= -46.3863 XY= -1.5367 XZ= 0.2537 YZ= -0.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1184 YY= -0.9688 ZZ= 0.8504 XY= -1.5367 XZ= 0.2537 YZ= -0.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1373 YYY= 2.3667 ZZZ= -0.6027 XYY= -0.1437 XXY= -0.4550 XXZ= -0.3243 XZZ= 0.5395 YZZ= 0.9635 YYZ= 0.1743 XYZ= 0.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.2294 YYYY= -343.1627 ZZZZ= -240.9460 XXXY= 1.8525 XXXZ= 6.8411 YYYX= 8.5487 YYYZ= -0.0738 ZZZX= -1.1213 ZZZY= -0.3817 XXYY= -147.4402 XXZZ= -124.4234 YYZZ= -103.7366 XXYZ= -1.0338 YYXZ= -0.2721 ZZXY= 0.3186 N-N= 3.168900539649D+02 E-N=-2.184104036782D+03 KE= 6.553637849018D+02 Exact polarizability: 78.433 1.138 79.909 -0.358 0.137 70.505 Approx polarizability: 103.554 6.426 120.317 0.133 -0.070 100.556 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 --- -5.0119 -0.0030 -0.0014 0.0033 3.4493 11.4550 Low frequencies --- 108.0448 204.0179 235.4959 Diagonal vibrational polarizability: 2.6357750 6.0236848 0.9775574 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 -- 108.0447 204.0177 235.4952 Red. masses -- 1.8765 1.6252 1.3862 Frc consts -- 0.0129 0.0399 0.0453 IR Inten -- 0.2902 0.7423 0.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.10 0.10 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 0.01 0.02 -0.04 0.06 -0.01 0.04 -0.06 0.00 -0.04 5 1 0.03 0.02 -0.09 0.08 -0.02 0.01 -0.21 0.04 -0.25 6 1 0.00 0.08 -0.02 0.11 0.00 0.04 0.05 0.18 0.02 7 1 0.02 0.01 -0.04 0.04 0.00 0.09 -0.08 -0.22 0.03 8 1 -0.00 -0.07 0.02 0.19 0.58 -0.14 0.03 0.13 -0.25 9 1 0.15 0.53 0.08 -0.19 -0.19 -0.14 -0.30 -0.14 -0.17 10 1 0.07 0.20 -0.51 0.39 -0.02 0.47 -0.03 -0.05 0.12 11 1 -0.01 -0.32 -0.02 0.04 0.02 0.01 0.00 -0.07 0.02 12 1 -0.09 -0.08 0.31 -0.06 0.02 -0.03 0.00 -0.03 0.07 13 6 0.08 -0.06 0.01 -0.00 -0.04 -0.00 0.08 0.04 0.03 14 1 0.03 -0.14 0.04 -0.11 -0.12 -0.03 -0.20 -0.19 -0.03 15 1 0.19 -0.10 -0.01 0.12 -0.09 -0.03 0.47 -0.10 0.06 16 1 0.09 0.03 -0.01 -0.03 0.07 0.05 0.04 0.45 0.08 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 -- 254.7741 285.5550 297.9613 Red. masses -- 1.2184 1.1240 2.4128 Frc consts -- 0.0466 0.0540 0.1262 IR Inten -- 0.0487 0.0255 0.7126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.07 -0.01 0.01 0.04 -0.06 0.01 0.01 2 6 -0.00 0.01 -0.01 -0.01 0.04 -0.02 -0.07 -0.11 0.10 3 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.01 0.03 4 6 0.04 0.02 0.03 0.02 -0.00 0.04 0.07 0.20 -0.02 5 1 -0.18 0.08 -0.38 0.20 -0.05 0.31 0.33 0.13 -0.05 6 1 0.42 0.34 0.16 -0.15 -0.22 -0.05 -0.04 0.26 -0.00 7 1 -0.07 -0.33 0.35 0.06 0.27 -0.09 0.07 0.43 -0.05 8 1 -0.06 -0.16 0.22 -0.06 -0.12 0.13 0.01 0.18 -0.12 9 1 0.20 0.09 0.15 0.12 0.08 0.09 -0.26 -0.01 -0.05 10 1 -0.05 0.02 -0.09 -0.09 0.04 -0.08 0.07 -0.03 0.10 11 1 -0.04 0.03 -0.00 -0.02 0.10 0.00 -0.14 -0.30 0.02 12 1 -0.01 0.01 -0.01 -0.01 0.05 -0.07 -0.05 -0.13 0.32 13 6 -0.07 -0.02 -0.02 -0.03 -0.04 -0.02 -0.12 -0.06 0.01 14 1 -0.19 -0.11 -0.06 -0.37 -0.34 -0.09 -0.10 -0.03 -0.00 15 1 0.03 -0.06 -0.08 0.38 -0.19 -0.12 -0.24 -0.02 -0.09 16 1 -0.12 0.07 0.07 -0.11 0.34 0.11 -0.15 -0.19 0.08 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 -- 326.4314 364.6797 396.9661 Red. masses -- 2.6279 3.1536 2.4590 Frc consts -- 0.1650 0.2471 0.2283 IR Inten -- 0.6733 5.7795 0.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.06 0.06 -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 0.01 -0.00 -0.11 -0.09 -0.14 -0.00 -0.11 0.06 -0.12 5 1 0.06 -0.02 -0.07 -0.28 -0.09 0.13 -0.13 0.06 -0.22 6 1 -0.07 -0.03 -0.12 -0.11 -0.28 -0.05 -0.41 0.21 -0.09 7 1 0.03 0.06 -0.18 -0.04 -0.28 -0.08 0.03 -0.02 -0.40 8 1 0.03 0.08 0.19 0.09 0.07 -0.04 0.12 -0.14 -0.02 9 1 0.20 0.01 0.09 -0.03 -0.04 -0.01 0.14 -0.00 -0.00 10 1 0.25 -0.04 0.03 0.18 -0.08 0.05 0.02 -0.01 -0.08 11 1 -0.13 -0.23 -0.10 -0.09 -0.37 -0.04 0.27 0.16 0.09 12 1 -0.02 -0.13 0.11 0.07 -0.17 0.33 0.15 0.05 -0.13 13 6 -0.11 0.22 -0.04 -0.09 -0.10 -0.07 -0.11 -0.03 0.15 14 1 -0.24 0.30 -0.28 -0.19 -0.21 -0.07 -0.23 -0.05 0.03 15 1 -0.00 0.20 0.17 -0.10 -0.11 -0.29 -0.10 -0.04 0.09 16 1 -0.17 0.46 0.07 -0.16 -0.18 0.07 -0.18 -0.01 0.32 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 -- 488.1636 540.7552 768.0666 Red. masses -- 2.7733 3.4226 2.0945 Frc consts -- 0.3894 0.5897 0.7280 IR Inten -- 0.6461 30.6491 6.2932 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 0.03 -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 0.07 0.13 0.01 4 6 0.16 -0.12 -0.11 -0.11 0.08 0.09 0.09 -0.04 -0.06 5 1 0.09 -0.10 -0.07 -0.36 0.15 0.28 -0.08 0.01 0.01 6 1 0.14 -0.15 -0.12 -0.05 -0.11 0.03 0.03 -0.11 -0.09 7 1 0.18 -0.17 -0.14 -0.08 -0.08 0.06 0.15 -0.18 -0.17 8 1 0.04 -0.15 -0.22 0.11 -0.05 -0.07 -0.26 0.11 0.27 9 1 -0.36 0.07 -0.02 0.01 -0.09 -0.04 0.27 -0.23 -0.04 10 1 -0.37 0.10 0.00 -0.01 -0.02 0.06 -0.09 0.01 0.22 11 1 -0.04 0.05 0.14 -0.03 -0.23 -0.04 -0.12 -0.36 -0.30 12 1 0.02 0.10 0.21 0.25 -0.03 0.38 -0.07 -0.01 0.29 13 6 -0.06 0.03 -0.05 0.01 0.04 -0.15 -0.00 -0.03 0.17 14 1 -0.18 0.12 -0.28 -0.02 -0.14 0.01 -0.02 -0.11 0.24 15 1 -0.17 0.07 -0.08 0.01 0.03 -0.47 0.00 -0.04 0.03 16 1 -0.18 -0.01 0.23 -0.01 -0.11 -0.09 -0.02 -0.10 0.22 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 -- 797.0729 919.5497 943.6163 Red. masses -- 1.3762 2.0393 1.5014 Frc consts -- 0.5151 1.0160 0.7876 IR Inten -- 14.5323 4.4432 0.1763 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 -0.03 -0.00 0.01 0.04 -0.05 -0.12 -0.06 0.11 -0.01 5 1 0.14 -0.05 -0.05 0.16 -0.09 0.03 -0.29 0.17 0.35 6 1 0.01 0.06 0.03 0.38 -0.23 -0.16 0.20 -0.27 -0.12 7 1 -0.09 0.14 0.09 -0.10 0.08 0.18 -0.15 -0.04 0.22 8 1 0.09 -0.25 -0.03 0.24 -0.06 -0.23 0.06 -0.04 -0.06 9 1 0.16 -0.33 -0.13 -0.16 0.14 0.02 -0.07 0.02 0.00 10 1 -0.36 0.08 0.23 0.15 -0.06 -0.19 -0.04 0.01 -0.03 11 1 0.05 -0.37 -0.15 -0.24 0.14 0.07 -0.10 0.01 -0.02 12 1 -0.11 0.10 0.48 0.17 0.01 0.03 -0.03 0.01 -0.01 13 6 -0.02 -0.02 -0.02 -0.07 -0.02 0.12 0.04 -0.11 0.05 14 1 0.06 0.05 -0.00 0.08 -0.12 0.41 -0.03 0.22 -0.37 15 1 0.05 -0.03 0.17 0.10 -0.08 0.16 -0.12 -0.03 0.44 16 1 0.04 0.10 -0.17 0.07 0.04 -0.19 -0.08 0.10 0.29 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 -- 1012.5695 1015.7764 1075.3594 Red. masses -- 1.5394 1.3283 1.8248 Frc consts -- 0.9300 0.8075 1.2433 IR Inten -- 1.0185 3.4781 1.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.06 -0.10 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 0.04 0.13 3 6 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.05 0.01 0.09 4 6 -0.04 -0.02 -0.03 -0.07 -0.04 -0.06 0.09 0.03 -0.04 5 1 0.18 -0.08 -0.02 0.27 -0.12 -0.02 -0.22 0.11 0.16 6 1 0.17 -0.01 -0.01 0.26 -0.02 -0.03 0.07 -0.23 -0.13 7 1 -0.15 0.18 0.18 -0.25 0.27 0.28 0.13 -0.26 -0.08 8 1 0.08 -0.15 -0.03 -0.31 0.27 0.26 -0.23 0.12 0.23 9 1 0.16 -0.19 -0.11 0.18 0.05 0.06 0.43 -0.19 -0.08 10 1 -0.04 -0.01 0.03 0.20 -0.06 0.06 0.22 -0.11 0.09 11 1 -0.02 0.07 0.08 0.29 -0.08 0.02 0.25 0.09 0.19 12 1 -0.34 0.09 -0.04 0.37 -0.07 0.04 -0.12 0.06 0.01 13 6 0.10 0.06 0.03 0.03 -0.01 0.00 -0.03 -0.03 -0.07 14 1 -0.18 -0.09 -0.12 -0.05 0.03 -0.11 0.07 0.12 -0.11 15 1 -0.14 0.11 -0.41 -0.05 0.02 -0.02 0.01 -0.03 0.20 16 1 -0.10 -0.24 0.48 -0.04 -0.02 0.14 0.01 0.16 -0.20 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 -- 1078.6147 1169.7170 1213.0810 Red. masses -- 1.5950 1.9363 2.5084 Frc consts -- 1.0933 1.5609 2.1749 IR Inten -- 3.8801 43.7596 8.5004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.04 0.04 0.08 -0.00 -0.02 0.02 -0.10 2 6 -0.07 0.14 -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 0.07 -0.03 -0.09 0.01 -0.08 0.01 0.04 5 1 0.18 -0.10 -0.23 0.28 -0.16 -0.21 0.01 0.00 -0.00 6 1 -0.23 0.29 0.17 0.02 0.19 0.10 -0.09 0.17 0.10 7 1 0.05 0.11 -0.11 -0.03 0.18 -0.03 -0.13 0.20 0.11 8 1 -0.01 0.17 -0.02 0.06 -0.19 0.00 -0.19 0.04 0.16 9 1 0.02 0.13 0.06 0.03 -0.18 -0.11 0.30 -0.15 -0.08 10 1 0.35 -0.15 -0.19 -0.31 0.13 0.16 0.04 -0.02 0.17 11 1 -0.41 -0.02 -0.10 0.11 0.15 0.12 -0.21 0.20 0.16 12 1 0.18 0.05 0.25 -0.09 -0.08 -0.27 -0.16 0.03 -0.16 13 6 0.02 -0.06 -0.02 -0.01 -0.10 -0.04 -0.11 0.03 0.06 14 1 0.02 0.15 -0.25 0.11 0.21 -0.23 0.12 -0.11 0.44 15 1 -0.04 -0.02 0.23 -0.04 -0.05 0.40 0.24 -0.10 0.03 16 1 -0.03 0.10 0.08 -0.02 0.23 -0.03 0.06 -0.05 -0.28 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 -- 1249.8978 1320.5156 1379.0666 Red. masses -- 2.4563 1.2216 1.4391 Frc consts -- 2.2609 1.2551 1.6125 IR Inten -- 5.7997 6.7355 0.7717 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 -0.07 0.01 -0.10 -0.00 0.02 -0.02 -0.01 0.01 0.02 5 1 0.17 -0.05 0.23 0.03 0.00 0.08 0.02 0.00 -0.01 6 1 0.36 -0.09 -0.10 0.04 -0.05 -0.04 0.02 0.00 0.01 7 1 -0.24 0.11 0.29 -0.03 -0.09 0.06 0.02 -0.02 -0.05 8 1 0.08 0.05 -0.08 -0.01 -0.13 0.05 0.15 -0.10 -0.13 9 1 -0.19 0.12 0.06 0.06 -0.17 -0.12 -0.05 -0.13 -0.03 10 1 0.02 -0.02 -0.15 -0.15 0.09 0.13 0.03 0.03 -0.18 11 1 -0.05 -0.09 -0.13 -0.52 0.16 -0.00 0.71 -0.17 0.03 12 1 -0.36 0.08 0.09 0.70 -0.20 -0.03 0.47 -0.12 0.04 13 6 -0.08 0.02 -0.06 0.00 0.02 -0.01 -0.02 0.02 -0.02 14 1 0.13 0.09 0.08 -0.03 0.00 -0.04 0.07 -0.05 0.16 15 1 0.17 -0.06 -0.02 0.01 0.01 -0.07 0.12 -0.03 0.14 16 1 0.07 0.11 -0.37 0.02 -0.03 -0.05 -0.05 -0.09 0.07 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 -- 1406.7135 1416.4462 1425.4100 Red. masses -- 1.2585 1.2343 1.2246 Frc consts -- 1.4672 1.4591 1.4660 IR Inten -- 10.7970 7.4503 6.4674 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 0.07 -0.06 -0.06 -0.01 0.01 0.00 -0.06 0.06 0.04 5 1 -0.33 0.06 0.27 0.08 -0.02 -0.03 0.36 -0.07 -0.20 6 1 -0.25 0.31 0.06 0.05 -0.05 -0.01 0.22 -0.29 -0.06 7 1 -0.13 0.24 0.29 0.01 -0.05 -0.04 0.10 -0.28 -0.23 8 1 0.03 -0.04 -0.06 0.23 -0.35 -0.37 -0.03 0.05 0.02 9 1 0.06 -0.03 0.00 0.40 -0.35 -0.02 0.01 0.06 0.02 10 1 0.05 -0.01 -0.01 0.55 -0.07 -0.16 -0.04 -0.01 0.06 11 1 -0.09 0.04 -0.01 -0.11 0.02 -0.01 -0.12 0.09 0.02 12 1 -0.02 0.00 0.02 -0.08 0.02 -0.01 -0.09 0.02 0.06 13 6 0.01 0.03 -0.09 -0.00 -0.01 0.00 0.01 0.04 -0.09 14 1 0.06 -0.25 0.27 0.03 0.05 -0.02 0.05 -0.25 0.27 15 1 0.01 0.04 0.41 -0.01 -0.00 -0.06 0.06 0.03 0.42 16 1 -0.16 -0.14 0.31 -0.00 0.05 0.00 -0.15 -0.20 0.30 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 -- 1471.8494 1484.0066 1488.5263 Red. masses -- 1.0637 1.0531 1.0513 Frc consts -- 1.3577 1.3665 1.3725 IR Inten -- 0.0716 1.6031 4.1338 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 0.02 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 5 1 -0.19 0.05 -0.31 0.07 -0.03 0.29 -0.27 0.05 -0.01 6 1 -0.08 -0.24 -0.07 0.18 0.27 0.10 0.40 0.05 0.06 7 1 -0.04 0.24 0.08 0.07 -0.09 -0.17 0.12 0.34 -0.34 8 1 -0.04 0.01 0.06 -0.08 -0.12 0.13 -0.03 -0.13 0.06 9 1 -0.05 -0.10 -0.05 -0.15 -0.08 -0.07 -0.08 -0.00 -0.02 10 1 0.01 0.01 -0.10 0.12 -0.02 -0.05 0.10 -0.02 0.04 11 1 0.06 0.45 0.15 0.11 0.34 0.12 -0.09 -0.24 -0.09 12 1 -0.04 -0.05 0.47 -0.04 -0.03 0.38 0.01 0.03 -0.25 13 6 -0.02 0.01 0.01 0.03 0.01 0.02 -0.00 0.03 0.00 14 1 0.03 0.19 -0.14 -0.30 -0.28 -0.05 -0.21 -0.01 -0.19 15 1 0.33 -0.11 -0.01 -0.30 0.12 0.14 0.21 -0.05 0.18 16 1 -0.01 -0.27 0.03 0.13 0.02 -0.25 0.07 -0.39 -0.12 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 -- 1495.8468 1501.9606 1508.3072 Red. masses -- 1.0554 1.0403 1.0531 Frc consts -- 1.3913 1.3827 1.4116 IR Inten -- 6.0207 11.0667 10.0165 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 -0.01 0.00 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.00 5 1 0.26 -0.07 0.43 -0.17 0.03 0.06 -0.07 0.01 0.08 6 1 -0.02 0.35 0.10 0.29 0.07 0.05 0.15 0.08 0.04 7 1 0.03 -0.36 -0.02 0.09 0.20 -0.25 0.05 0.07 -0.13 8 1 0.02 0.12 -0.05 0.17 0.46 -0.32 0.09 -0.32 -0.12 9 1 0.09 -0.01 0.02 0.43 -0.01 0.12 0.06 0.47 0.19 10 1 -0.08 0.02 -0.05 -0.36 0.08 -0.13 0.12 -0.10 0.60 11 1 0.00 0.04 0.02 -0.03 0.13 0.05 0.09 0.13 0.03 12 1 -0.03 0.01 0.03 0.05 -0.04 0.10 0.05 -0.04 0.17 13 6 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 14 1 0.06 0.27 -0.18 0.03 -0.03 0.05 0.18 0.12 0.07 15 1 0.43 -0.15 -0.03 -0.10 0.03 -0.06 0.05 -0.03 -0.13 16 1 -0.03 -0.34 0.08 -0.01 0.12 0.02 -0.07 0.11 0.12 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 -- 1514.7485 3004.5375 3023.6456 Red. masses -- 1.0504 1.0664 1.0414 Frc consts -- 1.4199 5.6718 5.6097 IR Inten -- 1.0535 17.9713 10.2405 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 -0.02 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.03 0.01 5 1 -0.09 0.02 0.13 -0.04 -0.13 0.00 -0.15 -0.55 0.00 6 1 0.26 0.12 0.06 0.00 0.02 -0.05 0.01 0.11 -0.28 7 1 0.09 0.09 -0.24 0.05 0.01 0.02 0.27 0.03 0.13 8 1 -0.16 -0.05 0.26 -0.05 -0.00 -0.04 -0.02 -0.00 -0.01 9 1 -0.28 -0.24 -0.17 -0.00 -0.01 0.02 -0.01 -0.01 0.03 10 1 0.09 0.02 -0.24 -0.01 -0.05 -0.00 0.00 0.02 0.00 11 1 -0.06 0.03 0.00 -0.04 -0.12 0.29 0.00 0.01 -0.01 12 1 -0.02 0.01 0.03 0.23 0.90 0.06 -0.01 -0.03 -0.00 13 6 -0.01 -0.03 -0.02 0.00 0.01 -0.00 -0.01 -0.03 0.02 14 1 0.38 0.18 0.22 -0.02 0.02 0.01 0.15 -0.15 -0.13 15 1 0.03 -0.04 -0.23 -0.03 -0.09 0.00 0.20 0.55 -0.02 16 1 -0.16 0.28 0.30 0.04 0.00 0.01 -0.26 -0.02 -0.11 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 -- 3030.3267 3036.5595 3055.6921 Red. masses -- 1.0417 1.0359 1.0943 Frc consts -- 5.6359 5.6279 6.0199 IR Inten -- 37.5773 22.9919 8.1504 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 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 5 1 0.14 0.51 -0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 6 1 -0.01 -0.11 0.29 0.00 0.01 -0.02 0.00 0.02 -0.06 7 1 -0.27 -0.03 -0.13 0.01 0.00 0.01 0.01 -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 -0.02 -0.03 0.08 -0.12 -0.23 0.54 0.04 0.07 -0.16 10 1 0.01 0.04 0.00 0.12 0.49 0.05 0.03 0.12 0.02 11 1 -0.01 -0.02 0.05 0.01 0.02 -0.06 -0.11 -0.31 0.85 12 1 0.04 0.16 0.01 -0.00 -0.02 -0.00 -0.07 -0.28 -0.03 13 6 -0.01 -0.03 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 14 1 0.15 -0.16 -0.13 -0.01 0.01 0.01 -0.01 0.01 0.01 15 1 0.19 0.54 -0.02 -0.04 -0.10 0.00 0.01 0.02 -0.00 16 1 -0.27 -0.02 -0.11 0.04 0.00 0.02 0.02 -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 -- 3090.5147 3092.1909 3096.5501 Red. masses -- 1.0959 1.0994 1.0939 Frc consts -- 6.1673 6.1934 6.1797 IR Inten -- 5.6063 30.9341 24.7419 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 -0.04 -0.05 0.02 0.03 0.03 -0.01 -0.02 -0.03 0.02 5 1 0.12 0.44 0.00 -0.07 -0.26 -0.00 0.07 0.25 0.00 6 1 0.01 0.14 -0.43 -0.01 -0.07 0.23 0.01 0.09 -0.28 7 1 0.39 0.03 0.19 -0.25 -0.02 -0.12 0.15 0.01 0.08 8 1 0.27 0.03 0.18 0.54 0.05 0.36 0.07 0.01 0.05 9 1 -0.07 -0.12 0.27 -0.12 -0.20 0.46 -0.02 -0.04 0.09 10 1 0.00 0.03 -0.01 0.03 0.18 0.00 0.00 0.01 -0.00 11 1 -0.01 -0.02 0.07 -0.03 -0.07 0.19 0.00 0.01 -0.02 12 1 0.00 0.01 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 13 6 0.02 0.03 0.02 -0.01 -0.00 -0.00 -0.05 -0.05 -0.04 14 1 0.13 -0.11 -0.10 0.02 -0.02 -0.02 -0.22 0.19 0.18 15 1 -0.07 -0.21 0.01 0.01 0.03 -0.00 0.15 0.44 -0.03 16 1 -0.29 -0.01 -0.12 0.11 0.00 0.05 0.62 0.01 0.27 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 -- 3106.2577 3115.2755 3124.5898 Red. masses -- 1.1021 1.1032 1.1016 Frc consts -- 6.2655 6.3081 6.3365 IR Inten -- 22.5022 19.4289 15.5877 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 -0.05 0.01 -0.08 -0.01 -0.00 -0.01 5 1 0.01 0.04 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.00 6 1 -0.00 0.00 -0.00 -0.04 -0.22 0.63 -0.00 -0.02 0.05 7 1 0.05 0.00 0.02 0.65 0.07 0.29 0.07 0.01 0.03 8 1 0.19 0.00 0.14 0.01 0.00 0.01 -0.02 -0.00 -0.02 9 1 0.09 0.16 -0.42 -0.01 -0.02 0.05 0.02 0.04 -0.11 10 1 0.18 0.80 0.09 -0.01 -0.02 -0.00 0.01 0.06 0.01 11 1 0.02 0.04 -0.12 -0.00 -0.01 0.04 0.00 0.01 -0.02 12 1 0.03 0.12 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 13 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.08 0.05 0.02 14 1 -0.05 0.05 0.04 -0.06 0.06 0.05 0.51 -0.49 -0.45 15 1 0.01 0.02 -0.00 0.02 0.04 -0.00 -0.05 -0.08 0.01 16 1 -0.06 -0.00 -0.03 0.02 -0.00 0.01 0.46 0.03 0.21 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 -- 601.926666 765.386345 952.771941 X 0.983461 -0.180976 -0.007255 Y 0.180996 0.983481 0.002226 Z 0.006732 -0.003502 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 0.11316 0.09091 Rotational constants (GHZ): 2.99827 2.35795 1.89420 Zero-point vibrational energy 394383.1 (Joules/Mol) 94.25982 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.45 293.54 338.83 366.56 410.85 (Kelvin) 428.70 469.66 524.69 571.15 702.36 778.03 1105.08 1146.81 1323.03 1357.65 1456.86 1461.48 1547.20 1551.89 1682.96 1745.35 1798.32 1899.93 1984.17 2023.95 2037.95 2050.85 2117.66 2135.15 2141.66 2152.19 2160.99 2170.12 2179.39 4322.86 4350.35 4359.96 4368.93 4396.46 4446.56 4448.97 4455.24 4469.21 4482.19 4495.59 Zero-point correction= 0.150213 (Hartree/Particle) Thermal correction to Energy= 0.158152 Thermal correction to Enthalpy= 0.159096 Thermal correction to Gibbs Free Energy= 0.118596 Sum of electronic and zero-point Energies= -657.313344 Sum of electronic and thermal Energies= -657.305404 Sum of electronic and thermal Enthalpies= -657.304460 Sum of electronic and thermal Free Energies= -657.344960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.242 29.025 85.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.575 Vibrational 97.465 23.063 17.772 Vibration 1 0.606 1.943 3.304 Vibration 2 0.640 1.834 2.097 Vibration 3 0.655 1.786 1.837 Vibration 4 0.665 1.755 1.697 Vibration 5 0.683 1.700 1.500 Vibration 6 0.691 1.678 1.428 Vibration 7 0.710 1.623 1.278 Vibration 8 0.738 1.545 1.102 Vibration 9 0.763 1.477 0.974 Vibration 10 0.844 1.276 0.688 Vibration 11 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.281717D-54 -54.550186 -125.606446 Total V=0 0.348935D+15 14.542745 33.485908 Vib (Bot) 0.276701D-67 -67.557989 -155.558018 Vib (Bot) 1 0.189640D+01 0.277930 0.639957 Vib (Bot) 2 0.975828D+00 -0.010627 -0.024469 Vib (Bot) 3 0.834326D+00 -0.078664 -0.181131 Vib (Bot) 4 0.764311D+00 -0.116730 -0.268781 Vib (Bot) 5 0.671302D+00 -0.173082 -0.398535 Vib (Bot) 6 0.638989D+00 -0.194506 -0.447867 Vib (Bot) 7 0.573641D+00 -0.241360 -0.555752 Vib (Bot) 8 0.501034D+00 -0.300133 -0.691082 Vib (Bot) 9 0.449991D+00 -0.346797 -0.798529 Vib (Bot) 10 0.340196D+00 -0.468271 -1.078234 Vib (Bot) 11 0.292778D+00 -0.533461 -1.228339 Vib (V=0) 0.342722D+02 1.534942 3.534336 Vib (V=0) 1 0.246121D+01 0.391148 0.900652 Vib (V=0) 2 0.159647D+01 0.203160 0.467793 Vib (V=0) 3 0.147268D+01 0.168107 0.387082 Vib (V=0) 4 0.141333D+01 0.150243 0.345948 Vib (V=0) 5 0.133705D+01 0.126147 0.290463 Vib (V=0) 6 0.131136D+01 0.117722 0.271066 Vib (V=0) 7 0.126096D+01 0.100702 0.231875 Vib (V=0) 8 0.120784D+01 0.082009 0.188832 Vib (V=0) 9 0.117267D+01 0.069178 0.159287 Vib (V=0) 10 0.110476D+01 0.043267 0.099627 Vib (V=0) 11 0.107941D+01 0.033188 0.076417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429289D+08 7.632750 17.575057 Rotational 0.237166D+06 5.375052 12.376515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036199 -0.000012106 0.000023265 2 6 0.000053675 -0.000012352 -0.000006976 3 6 -0.000093804 0.000144951 0.000023272 4 6 0.000021456 -0.000022622 -0.000085881 5 1 -0.000023592 0.000047580 -0.000003724 6 1 -0.000025522 -0.000036422 -0.000009933 7 1 0.000045615 0.000000352 -0.000004028 8 1 -0.000042093 0.000002301 0.000012976 9 1 0.000026454 0.000037827 -0.000004697 10 1 0.000027137 -0.000030180 -0.000005266 11 1 -0.000000580 -0.000038317 0.000016133 12 1 -0.000016675 0.000051242 0.000029241 13 6 -0.000021210 -0.000071859 0.000026460 14 1 -0.000011162 -0.000019500 -0.000044064 15 1 -0.000033185 0.000040157 0.000014389 16 1 0.000022945 -0.000014011 0.000028628 17 17 0.000034343 -0.000067042 -0.000009796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144951 RMS 0.000039863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104919 RMS 0.000029297 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 --- 0.00195 0.00255 0.00365 0.00463 0.03267 Eigenvalues --- 0.03704 0.03862 0.04397 0.04473 0.04531 Eigenvalues --- 0.04576 0.04614 0.04676 0.06973 0.07108 Eigenvalues --- 0.07611 0.10795 0.12084 0.12165 0.12513 Eigenvalues --- 0.13314 0.13662 0.14310 0.14447 0.14700 Eigenvalues --- 0.15972 0.17009 0.18679 0.18918 0.22270 Eigenvalues --- 0.27304 0.27943 0.29714 0.31835 0.32223 Eigenvalues --- 0.32926 0.33104 0.33243 0.33466 0.33590 Eigenvalues --- 0.33737 0.33978 0.34430 0.34464 0.34745 Angle between quadratic step and forces= 59.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042007 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88755 -0.00003 0.00000 -0.00006 -0.00006 2.88750 R2 2.06367 0.00004 0.00000 0.00010 0.00010 2.06377 R3 2.06291 0.00004 0.00000 0.00012 0.00012 2.06303 R4 2.06144 0.00004 0.00000 0.00010 0.00010 2.06155 R5 2.90008 -0.00010 0.00000 -0.00039 -0.00039 2.89969 R6 2.06541 0.00004 0.00000 0.00010 0.00010 2.06551 R7 2.07314 0.00006 0.00000 0.00019 0.00019 2.07333 R8 2.88178 -0.00010 0.00000 -0.00038 -0.00038 2.88140 R9 2.88026 -0.00008 0.00000 -0.00031 -0.00031 2.87995 R10 3.53321 0.00008 0.00000 0.00092 0.00092 3.53412 R11 2.06809 0.00005 0.00000 0.00016 0.00016 2.06826 R12 2.06078 0.00004 0.00000 0.00010 0.00010 2.06088 R13 2.06035 0.00004 0.00000 0.00010 0.00010 2.06045 R14 2.05769 0.00004 0.00000 0.00010 0.00010 2.05780 R15 2.06872 0.00005 0.00000 0.00017 0.00017 2.06889 R16 2.06048 0.00003 0.00000 0.00008 0.00008 2.06056 A1 1.91844 -0.00003 0.00000 -0.00016 -0.00016 1.91828 A2 1.95678 -0.00001 0.00000 -0.00009 -0.00009 1.95669 A3 1.94150 -0.00000 0.00000 -0.00007 -0.00007 1.94143 A4 1.87353 0.00002 0.00000 0.00011 0.00011 1.87363 A5 1.88294 0.00002 0.00000 0.00018 0.00018 1.88312 A6 1.88785 0.00001 0.00000 0.00006 0.00006 1.88791 A7 2.04233 -0.00006 0.00000 -0.00024 -0.00024 2.04209 A8 1.91243 0.00003 0.00000 0.00011 0.00011 1.91253 A9 1.90741 0.00003 0.00000 0.00014 0.00014 1.90754 A10 1.88367 0.00001 0.00000 -0.00006 -0.00006 1.88361 A11 1.85361 0.00001 0.00000 -0.00003 -0.00003 1.85358 A12 1.85503 -0.00000 0.00000 0.00012 0.00012 1.85515 A13 1.93091 0.00001 0.00000 0.00020 0.00020 1.93111 A14 1.98032 -0.00000 0.00000 0.00022 0.00022 1.98054 A15 1.88211 0.00000 0.00000 -0.00017 -0.00017 1.88195 A16 1.94362 0.00000 0.00000 0.00015 0.00015 1.94377 A17 1.85531 -0.00001 0.00000 -0.00028 -0.00028 1.85503 A18 1.86488 0.00000 0.00000 -0.00019 -0.00019 1.86469 A19 1.90849 -0.00002 0.00000 -0.00013 -0.00013 1.90836 A20 1.94036 -0.00002 0.00000 -0.00010 -0.00010 1.94027 A21 1.93910 -0.00003 0.00000 -0.00012 -0.00012 1.93898 A22 1.89081 0.00002 0.00000 0.00009 0.00009 1.89090 A23 1.89041 0.00002 0.00000 0.00009 0.00009 1.89050 A24 1.89337 0.00003 0.00000 0.00017 0.00017 1.89354 A25 1.95273 -0.00003 0.00000 -0.00014 -0.00014 1.95260 A26 1.90716 -0.00001 0.00000 -0.00009 -0.00009 1.90708 A27 1.93235 -0.00002 0.00000 -0.00007 -0.00007 1.93228 A28 1.89185 0.00002 0.00000 0.00005 0.00005 1.89190 A29 1.88873 0.00003 0.00000 0.00019 0.00019 1.88892 A30 1.88952 0.00001 0.00000 0.00007 0.00007 1.88959 D1 3.09694 0.00000 0.00000 0.00006 0.00006 3.09700 D2 0.94618 0.00002 0.00000 0.00024 0.00024 0.94642 D3 -1.07993 -0.00001 0.00000 -0.00004 -0.00004 -1.07997 D4 -1.10390 -0.00000 0.00000 0.00003 0.00003 -1.10387 D5 3.02853 0.00001 0.00000 0.00021 0.00021 3.02873 D6 1.00242 -0.00001 0.00000 -0.00008 -0.00008 1.00235 D7 1.01257 -0.00000 0.00000 -0.00001 -0.00001 1.01256 D8 -1.13818 0.00001 0.00000 0.00017 0.00017 -1.13802 D9 3.11890 -0.00001 0.00000 -0.00012 -0.00012 3.11878 D10 -3.13804 0.00000 0.00000 -0.00023 -0.00023 -3.13827 D11 0.94609 -0.00000 0.00000 -0.00077 -0.00077 0.94533 D12 -1.11583 -0.00000 0.00000 -0.00055 -0.00055 -1.11638 D13 -0.97262 -0.00000 0.00000 -0.00031 -0.00031 -0.97293 D14 3.11152 -0.00001 0.00000 -0.00085 -0.00085 3.11066 D15 1.04959 -0.00001 0.00000 -0.00064 -0.00064 1.04895 D16 1.01071 0.00000 0.00000 -0.00022 -0.00022 1.01049 D17 -1.18834 -0.00000 0.00000 -0.00076 -0.00076 -1.18910 D18 3.03292 -0.00000 0.00000 -0.00055 -0.00055 3.03238 D19 -1.12396 -0.00000 0.00000 -0.00014 -0.00014 -1.12410 D20 0.96302 -0.00000 0.00000 -0.00017 -0.00017 0.96285 D21 3.07352 -0.00000 0.00000 -0.00010 -0.00010 3.07343 D22 1.09548 0.00000 0.00000 0.00043 0.00043 1.09591 D23 -3.10072 0.00000 0.00000 0.00040 0.00040 -3.10032 D24 -0.99022 0.00000 0.00000 0.00047 0.00047 -0.98975 D25 3.12039 -0.00000 0.00000 0.00011 0.00011 3.12050 D26 -1.07581 0.00000 0.00000 0.00008 0.00008 -1.07573 D27 1.03469 0.00000 0.00000 0.00016 0.00016 1.03485 D28 -1.05342 0.00001 0.00000 0.00028 0.00028 -1.05314 D29 1.04178 0.00000 0.00000 0.00020 0.00020 1.04198 D30 3.12138 0.00000 0.00000 0.00019 0.00019 3.12157 D31 3.03748 -0.00000 0.00000 -0.00029 -0.00029 3.03719 D32 -1.15051 -0.00001 0.00000 -0.00037 -0.00037 -1.15088 D33 0.92910 -0.00001 0.00000 -0.00038 -0.00038 0.92871 D34 1.01845 0.00000 0.00000 0.00008 0.00008 1.01853 D35 3.11365 0.00000 0.00000 -0.00000 -0.00000 3.11365 D36 -1.08993 0.00000 0.00000 -0.00001 -0.00001 -1.08995 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.711173D-07 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) 1.092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.093 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0971 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.525 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.5242 -DE/DX = -0.0001 ! ! R10 R(3,17) 1.8697 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.0944 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0947 -DE/DX = 0.0001 ! ! R16 R(13,16) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9185 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1155 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2398 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3451 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8846 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0168 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 109.5739 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.2863 -DE/DX = 0.0 ! ! A10 A(3,2,11) 107.9263 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2042 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2853 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6329 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.4638 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.8372 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.3612 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.3016 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.8498 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3485 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1747 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1021 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3352 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3123 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4819 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8833 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2724 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7155 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3948 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2164 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2616 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.4413 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 54.2121 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -61.8752 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.2488 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 173.5219 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 57.4347 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.0161 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -65.2132 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) 178.6996 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.7966 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 54.2072 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -63.9324 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -55.727 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) 178.2767 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 60.1371 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 57.9094 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) -68.0868 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 173.7736 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.3983 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 55.1771 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 176.0999 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 62.7666 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.6581 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -56.7353 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 178.7852 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -61.6394 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 59.2834 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -60.3564 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 59.6897 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) 178.8422 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 174.0348 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -65.9191 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 53.2334 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 58.3529 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) 178.399 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -62.4485 -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 0.952045D+00 0.241986D+01 0.807178D+01 x -0.468957D+00 -0.119197D+01 -0.397598D+01 y 0.807161D+00 0.205160D+01 0.684339D+01 z 0.186979D+00 0.475253D+00 0.158527D+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 0.762824D+02 0.113039D+02 0.125773D+02 aniso 0.900273D+01 0.133407D+01 0.148435D+01 xx 0.744559D+02 0.110332D+02 0.122761D+02 yx -0.415179D+01 -0.615232D+00 -0.684538D+00 yy 0.776654D+02 0.115088D+02 0.128053D+02 zx 0.206164D+01 0.305504D+00 0.339919D+00 zy 0.167510D+01 0.248224D+00 0.276187D+00 zz 0.767258D+02 0.113696D+02 0.126504D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00524867 -0.00493308 0.00007752 6 1.43090740 -2.45084058 0.56840354 6 4.14126415 -2.66097916 -0.44168119 6 5.29644523 -5.20299773 0.27128831 1 5.46775075 -5.32487709 2.32866702 1 4.11652160 -6.76421917 -0.37459857 1 7.17402883 -5.42066672 -0.54866542 1 -1.91735853 -0.12351769 0.74052498 1 0.90015872 1.63627674 0.87253039 1 -0.11781324 0.33335488 -2.02969246 1 0.35713728 -4.06114649 -0.15260006 1 1.55706267 -2.70860906 2.62158676 6 5.83708264 -0.47575750 0.36138496 1 5.12630006 1.33411868 -0.31184084 1 5.93538155 -0.41108851 2.42675172 1 7.74727559 -0.72931625 -0.36830019 17 3.98905527 -2.59572839 -3.97100563 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.952045D+00 0.241986D+01 0.807178D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.952045D+00 0.241986D+01 0.807178D+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 0.762824D+02 0.113039D+02 0.125773D+02 aniso 0.900273D+01 0.133407D+01 0.148435D+01 xx 0.752822D+02 0.111557D+02 0.124124D+02 yx -0.353313D+01 -0.523555D+00 -0.582534D+00 yy 0.730877D+02 0.108305D+02 0.120505D+02 zx -0.285888D+00 -0.423642D-01 -0.471365D-01 zy 0.225599D+00 0.334303D-01 0.371963D-01 zz 0.804771D+02 0.119255D+02 0.132689D+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 A\\0,1\C,0.0012827726,-0.0000378 106,0.0035893847\C,0.0027710353,0.0015883305,1.5316148975\C,1.37063155 21,0.004671839,2.2274005203\C,1.2025604193,0.0009269989,3.7430754698\H ,0.7160353472,0.929857452,4.0562297441\H,0.5847755264,-0.8366021686,4. 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A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 28 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 28 minutes 30.1 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 17:27:47 2025.