Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199536/Gau-591837.inp" -scrdir="/scratch/webmo-1704971/199536/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 591838. 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 C ---------------------- 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 1.53614 B2 1.54051 B3 1.52885 B4 1.09664 B5 1.09418 B6 1.09375 B7 1.09544 B8 1.09542 B9 1.09528 B10 1.09617 B11 1.0962 B12 1.5287 B13 1.09425 B14 1.09655 B15 1.09373 B16 1.86876 A1 114.90902 A2 112.90105 A3 109.8864 A4 111.15255 A5 110.85285 A6 109.61286 A7 112.17954 A8 112.13084 A9 109.27029 A10 109.40057 A11 111.75537 A12 111.17444 A13 109.89296 A14 110.82704 A15 106.40783 D1 64.9999 D2 -66.51853 D3 53.48992 D4 174.16609 D5 -179.65776 D6 -60.5314 D7 61.23147 D8 58.53579 D9 -57.72826 D10 62.16644 D11 178.22775 D12 -61.74146 D13 57.56726 D14 177.99884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,8) 1.0954 estimate D2E/DX2 ! ! R3 R(1,9) 1.0954 estimate D2E/DX2 ! ! R4 R(1,10) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.5405 estimate D2E/DX2 ! ! R6 R(2,11) 1.0962 estimate D2E/DX2 ! ! R7 R(2,12) 1.0962 estimate D2E/DX2 ! ! R8 R(3,4) 1.5289 estimate D2E/DX2 ! ! R9 R(3,13) 1.5287 estimate D2E/DX2 ! ! R10 R(3,17) 1.8688 estimate D2E/DX2 ! ! R11 R(4,5) 1.0966 estimate D2E/DX2 ! ! R12 R(4,6) 1.0942 estimate D2E/DX2 ! ! R13 R(4,7) 1.0938 estimate D2E/DX2 ! ! R14 R(13,14) 1.0943 estimate D2E/DX2 ! ! R15 R(13,15) 1.0966 estimate D2E/DX2 ! ! R16 R(13,16) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.6129 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.1795 estimate D2E/DX2 ! ! A3 A(2,1,10) 112.1308 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.3288 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.3411 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.0185 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.909 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.2703 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4006 estimate D2E/DX2 ! ! A10 A(3,2,11) 108.1944 estimate D2E/DX2 ! ! A11 A(3,2,12) 108.2123 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.5214 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.901 estimate D2E/DX2 ! ! A14 A(2,3,13) 112.9874 estimate D2E/DX2 ! ! A15 A(2,3,17) 105.68 estimate D2E/DX2 ! ! A16 A(4,3,13) 111.7554 estimate D2E/DX2 ! ! A17 A(4,3,17) 106.4078 estimate D2E/DX2 ! ! A18 A(13,3,17) 106.4708 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.8864 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1526 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.8529 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.4134 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.0096 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.4328 estimate D2E/DX2 ! ! A25 A(3,13,14) 111.1744 estimate D2E/DX2 ! ! A26 A(3,13,15) 109.893 estimate D2E/DX2 ! ! A27 A(3,13,16) 110.827 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.4166 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.4225 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.0139 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -179.6578 estimate D2E/DX2 ! ! D2 D(8,1,2,11) 58.5358 estimate D2E/DX2 ! ! D3 D(8,1,2,12) -57.7283 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.5314 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 177.6622 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 61.3981 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 61.2315 estimate D2E/DX2 ! ! D8 D(10,1,2,11) -60.575 estimate D2E/DX2 ! ! D9 D(10,1,2,12) -176.839 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 64.9999 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -63.0445 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -179.0825 estimate D2E/DX2 ! ! D13 D(11,2,3,4) -172.612 estimate D2E/DX2 ! ! D14 D(11,2,3,13) 59.3437 estimate D2E/DX2 ! ! D15 D(11,2,3,17) -56.6944 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -57.571 estimate D2E/DX2 ! ! D17 D(12,2,3,13) 174.3847 estimate D2E/DX2 ! ! D18 D(12,2,3,17) 58.3466 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -66.5185 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 53.4899 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 174.1661 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 62.1664 estimate D2E/DX2 ! ! D23 D(13,3,4,6) -177.8251 estimate D2E/DX2 ! ! D24 D(13,3,4,7) -57.1489 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 177.9988 estimate D2E/DX2 ! ! D26 D(17,3,4,6) -61.9927 estimate D2E/DX2 ! ! D27 D(17,3,4,7) 58.6835 estimate D2E/DX2 ! ! D28 D(2,3,13,14) -53.133 estimate D2E/DX2 ! ! D29 D(2,3,13,15) 66.8978 estimate D2E/DX2 ! ! D30 D(2,3,13,16) -173.7935 estimate D2E/DX2 ! ! D31 D(4,3,13,14) 178.2277 estimate D2E/DX2 ! ! D32 D(4,3,13,15) -61.7415 estimate D2E/DX2 ! ! D33 D(4,3,13,16) 57.5673 estimate D2E/DX2 ! ! D34 D(17,3,13,14) 62.4337 estimate D2E/DX2 ! ! D35 D(17,3,13,15) -177.5355 estimate D2E/DX2 ! ! D36 D(17,3,13,16) -58.2267 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 1.536141 3 6 0 1.397212 0.000000 2.184973 4 6 0 2.187491 1.276393 1.895720 5 1 0 2.426517 1.333007 0.826947 6 1 0 1.613303 2.166788 2.169102 7 1 0 3.128195 1.286739 2.453631 8 1 0 -1.031870 0.006164 -0.367700 9 1 0 0.499014 0.883133 -0.413533 10 1 0 0.488292 -0.889357 -0.412617 11 1 0 -0.545370 -0.879371 1.897906 12 1 0 -0.546834 0.877517 1.900266 13 6 0 2.207361 -1.254413 1.857829 14 1 0 1.644861 -2.161891 2.097544 15 1 0 2.453517 -1.271497 0.789396 16 1 0 3.144727 -1.269846 2.421173 17 17 0 1.097594 -0.028809 4.029328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 2.593513 1.540514 0.000000 4 C 3.163550 2.558045 1.528852 0.000000 5 H 2.889418 2.857945 2.163472 1.096637 0.000000 6 H 3.464494 2.774591 2.177595 1.094181 1.777044 7 H 4.178708 3.504723 2.173517 1.093752 1.772171 8 H 1.095444 2.165504 3.523722 4.135316 3.892061 9 H 1.095421 2.197764 2.887718 2.887604 2.335904 10 H 1.095280 2.197054 2.892156 3.592516 3.198771 11 H 2.161658 1.096173 2.151587 3.480783 3.856641 12 H 2.163348 1.096198 2.151838 2.763269 3.193790 13 C 3.146032 2.559194 1.528697 2.531167 2.793830 14 H 3.432059 2.773899 2.177785 3.486686 3.799963 15 H 2.873951 2.862530 2.163358 2.790424 2.604915 16 H 4.167001 3.505011 2.173042 2.770512 3.135638 17 Cl 4.176245 2.724247 1.868755 2.728316 3.725026 6 7 8 9 10 6 H 0.000000 7 H 1.774919 0.000000 8 H 4.254480 5.187092 0.000000 9 H 3.091830 3.911025 1.764875 0.000000 10 H 4.155833 4.463166 1.764899 1.772523 0.000000 11 H 3.743328 4.300690 2.480690 3.088674 2.531220 12 H 2.529957 3.738918 2.477537 2.539191 3.089136 13 C 3.486318 2.767737 4.127305 3.556210 2.871130 14 H 4.329386 3.770958 4.235892 4.109823 3.042680 15 H 3.798861 3.125610 3.888343 3.147943 2.335160 16 H 3.770843 2.556844 5.181696 4.435163 3.902792 17 Cl 2.923533 2.887356 4.885662 4.574816 4.565377 11 12 13 14 15 11 H 0.000000 12 H 1.756890 0.000000 13 C 2.778451 3.483176 0.000000 14 H 2.545943 3.752392 1.094252 0.000000 15 H 3.221161 3.854140 1.096555 1.777070 0.000000 16 H 3.747412 4.302341 1.093732 1.774846 1.772137 17 Cl 2.822366 2.838745 2.729303 2.929391 3.725581 16 17 16 H 0.000000 17 Cl 2.883936 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 2.428114 -0.445913 -0.000121 2 6 0 0.961917 -0.903828 -0.017683 3 6 0 -0.074105 0.236148 -0.000394 4 6 0 -0.026533 1.102448 -1.259223 5 1 0 0.922604 1.650298 -1.299379 6 1 0 -0.111189 0.491059 -2.162699 7 1 0 -0.839557 1.834080 -1.259310 8 1 0 3.086873 -1.320914 -0.020326 9 1 0 2.678962 0.171495 -0.869506 10 1 0 2.671291 0.125030 0.902391 11 1 0 0.774328 -1.549966 0.847713 12 1 0 0.782419 -1.516423 -0.908839 13 6 0 -0.010565 1.081360 1.271807 14 1 0 -0.076711 0.454686 2.166396 15 1 0 0.935705 1.634419 1.305455 16 1 0 -0.827925 1.807666 1.297372 17 17 0 -1.745281 -0.600160 0.002025 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8734095 1.8471930 1.7512056 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 314.0340339860 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= 1.86D-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) = -657.462737526 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -- -101.52457 -10.24718 -10.18082 -10.17401 -10.17397 Alpha occ. eigenvalues -- -10.17210 -9.43923 -7.20319 -7.19426 -7.19425 Alpha occ. eigenvalues -- -0.86700 -0.77762 -0.74121 -0.70535 -0.64726 Alpha occ. eigenvalues -- -0.54831 -0.47826 -0.47180 -0.45557 -0.42755 Alpha occ. eigenvalues -- -0.40419 -0.39746 -0.39548 -0.37013 -0.34700 Alpha occ. eigenvalues -- -0.34684 -0.34535 -0.29207 -0.29128 Alpha virt. eigenvalues -- -0.00407 -0.00046 0.02085 0.02420 0.02648 Alpha virt. eigenvalues -- 0.04886 0.05287 0.05713 0.06090 0.06216 Alpha virt. eigenvalues -- 0.07362 0.08953 0.09355 0.09369 0.10095 Alpha virt. eigenvalues -- 0.11007 0.11100 0.12653 0.13085 0.13536 Alpha virt. eigenvalues -- 0.15303 0.15551 0.17287 0.17344 0.18773 Alpha virt. eigenvalues -- 0.18938 0.19967 0.20437 0.21241 0.21694 Alpha virt. eigenvalues -- 0.22402 0.22914 0.24651 0.25265 0.25353 Alpha virt. eigenvalues -- 0.25584 0.26996 0.28920 0.30728 0.35990 Alpha virt. eigenvalues -- 0.37386 0.38647 0.39527 0.41981 0.43224 Alpha virt. eigenvalues -- 0.43381 0.43724 0.44751 0.44787 0.47020 Alpha virt. eigenvalues -- 0.48509 0.49842 0.50292 0.52109 0.52207 Alpha virt. eigenvalues -- 0.53169 0.53583 0.55894 0.57376 0.57699 Alpha virt. eigenvalues -- 0.59269 0.59529 0.60132 0.62703 0.63052 Alpha virt. eigenvalues -- 0.65463 0.65807 0.66261 0.66352 0.70411 Alpha virt. eigenvalues -- 0.72446 0.74462 0.75601 0.75791 0.78173 Alpha virt. eigenvalues -- 0.78643 0.81543 0.85989 0.90277 0.90888 Alpha virt. eigenvalues -- 0.93384 0.94145 0.97564 1.00047 1.04859 Alpha virt. eigenvalues -- 1.05966 1.06493 1.08645 1.13944 1.15516 Alpha virt. eigenvalues -- 1.17599 1.18870 1.21562 1.22194 1.22828 Alpha virt. eigenvalues -- 1.25156 1.27372 1.29847 1.33399 1.33722 Alpha virt. eigenvalues -- 1.38321 1.43402 1.43842 1.47387 1.48176 Alpha virt. eigenvalues -- 1.48521 1.49992 1.53926 1.70604 1.73809 Alpha virt. eigenvalues -- 1.76508 1.80044 1.81229 1.84734 1.85723 Alpha virt. eigenvalues -- 1.88469 1.93913 1.95127 2.03436 2.12377 Alpha virt. eigenvalues -- 2.16188 2.18474 2.19101 2.22430 2.23481 Alpha virt. eigenvalues -- 2.25805 2.28708 2.29351 2.30490 2.31623 Alpha virt. eigenvalues -- 2.34621 2.34909 2.37372 2.37593 2.38984 Alpha virt. eigenvalues -- 2.40437 2.41215 2.42097 2.44648 2.44941 Alpha virt. eigenvalues -- 2.47557 2.50642 2.52793 2.57952 2.58792 Alpha virt. eigenvalues -- 2.63322 2.68333 2.69145 2.69829 2.71816 Alpha virt. eigenvalues -- 2.72991 2.76852 2.82105 2.84216 2.84592 Alpha virt. eigenvalues -- 2.87146 2.90066 2.97575 3.14998 3.15264 Alpha virt. eigenvalues -- 3.17206 3.21272 3.23083 3.24329 3.25262 Alpha virt. eigenvalues -- 3.31805 3.34771 3.38238 3.39720 3.42732 Alpha virt. eigenvalues -- 3.46255 3.52308 3.54398 3.55331 3.56675 Alpha virt. eigenvalues -- 3.57104 3.59828 3.65163 3.65450 3.67551 Alpha virt. eigenvalues -- 3.69950 3.73569 3.76377 3.79027 3.84375 Alpha virt. eigenvalues -- 3.86944 4.04306 4.18347 4.20455 4.22863 Alpha virt. eigenvalues -- 4.24749 4.26577 4.27064 4.27621 4.41421 Alpha virt. eigenvalues -- 4.48460 4.51636 9.87822 23.66693 23.90733 Alpha virt. eigenvalues -- 23.99149 24.01434 24.01819 26.06921 26.07443 Alpha virt. eigenvalues -- 27.34359 215.87692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222696 0.008354 0.191766 -0.047194 -0.008862 -0.003816 2 C 0.008354 5.795527 -0.826728 0.120074 0.014919 -0.005104 3 C 0.191766 -0.826728 7.340147 -0.156275 -0.100398 -0.007861 4 C -0.047194 0.120074 -0.156275 5.281962 0.436945 0.393882 5 H -0.008862 0.014919 -0.100398 0.436945 0.564386 -0.028834 6 H -0.003816 -0.005104 -0.007861 0.393882 -0.028834 0.535024 7 H 0.002021 0.018159 -0.017979 0.402252 -0.027392 -0.025183 8 H 0.418163 -0.053566 0.011290 0.002400 0.000211 -0.000092 9 H 0.424664 -0.050546 0.012049 -0.004625 -0.001166 -0.000062 10 H 0.424987 -0.048415 0.007105 -0.004276 -0.000415 0.000073 11 H -0.032928 0.398781 0.009932 0.011163 -0.000143 -0.000073 12 H -0.033516 0.401333 0.003402 -0.014514 0.000118 0.000931 13 C -0.054146 0.134147 -0.186405 -0.026965 -0.006753 0.015679 14 H -0.004341 -0.003576 -0.008506 0.014875 0.000137 -0.000352 15 H -0.008905 0.015104 -0.102596 -0.006484 0.000764 0.000157 16 H 0.002241 0.017683 -0.016057 -0.009956 0.000797 -0.000064 17 Cl -0.065040 0.388944 -1.061850 0.208261 0.029560 -0.006954 7 8 9 10 11 12 1 C 0.002021 0.418163 0.424664 0.424987 -0.032928 -0.033516 2 C 0.018159 -0.053566 -0.050546 -0.048415 0.398781 0.401333 3 C -0.017979 0.011290 0.012049 0.007105 0.009932 0.003402 4 C 0.402252 0.002400 -0.004625 -0.004276 0.011163 -0.014514 5 H -0.027392 0.000211 -0.001166 -0.000415 -0.000143 0.000118 6 H -0.025183 -0.000092 -0.000062 0.000073 -0.000073 0.000931 7 H 0.533067 0.000014 0.000001 -0.000056 -0.000248 -0.000162 8 H 0.000014 0.559533 -0.028221 -0.028189 -0.005236 -0.005347 9 H 0.000001 -0.028221 0.572113 -0.036185 0.006601 -0.006530 10 H -0.000056 -0.028189 -0.036185 0.571596 -0.006650 0.006621 11 H -0.000248 -0.005236 0.006601 -0.006650 0.560610 -0.034022 12 H -0.000162 -0.005347 -0.006530 0.006621 -0.034022 0.562177 13 C -0.009601 0.002329 -0.005273 -0.003237 -0.015747 0.012010 14 H -0.000057 -0.000098 0.000081 -0.000031 0.000795 -0.000074 15 H 0.000826 0.000236 -0.000457 -0.001520 0.000124 -0.000152 16 H 0.001542 0.000013 -0.000067 0.000038 -0.000193 -0.000234 17 Cl -0.011000 -0.000563 -0.000846 -0.000587 -0.013883 -0.011588 13 14 15 16 17 1 C -0.054146 -0.004341 -0.008905 0.002241 -0.065040 2 C 0.134147 -0.003576 0.015104 0.017683 0.388944 3 C -0.186405 -0.008506 -0.102596 -0.016057 -1.061850 4 C -0.026965 0.014875 -0.006484 -0.009956 0.208261 5 H -0.006753 0.000137 0.000764 0.000797 0.029560 6 H 0.015679 -0.000352 0.000157 -0.000064 -0.006954 7 H -0.009601 -0.000057 0.000826 0.001542 -0.011000 8 H 0.002329 -0.000098 0.000236 0.000013 -0.000563 9 H -0.005273 0.000081 -0.000457 -0.000067 -0.000846 10 H -0.003237 -0.000031 -0.001520 0.000038 -0.000587 11 H -0.015747 0.000795 0.000124 -0.000193 -0.013883 12 H 0.012010 -0.000074 -0.000152 -0.000234 -0.011588 13 C 5.298647 0.394316 0.439270 0.401183 0.216550 14 H 0.394316 0.535030 -0.028956 -0.025125 -0.006819 15 H 0.439270 -0.028956 0.563843 -0.027307 0.029330 16 H 0.401183 -0.025125 -0.027307 0.532634 -0.011321 17 Cl 0.216550 -0.006819 0.029330 -0.011321 17.649592 Mulliken charges: 1 1 C -0.436146 2 C -0.325090 3 C 0.908964 4 C -0.601523 5 H 0.126126 6 H 0.132650 7 H 0.133795 8 H 0.127122 9 H 0.118469 10 H 0.119140 11 H 0.121117 12 H 0.119547 13 C -0.606004 14 H 0.132701 15 H 0.126725 16 H 0.134194 17 Cl -0.331787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071415 2 C -0.084426 3 C 0.908964 4 C -0.208953 13 C -0.212383 17 Cl -0.331787 Electronic spatial extent (au): = 838.8060 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2988 Y= 1.0197 Z= -0.0020 Tot= 2.5148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0430 YY= -46.5845 ZZ= -46.3162 XY= -1.6631 XZ= 0.0001 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3951 YY= 1.0634 ZZ= 1.3317 XY= -1.6631 XZ= 0.0001 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1351 YYY= -1.0938 ZZZ= -0.0022 XYY= -0.9391 XXY= -0.1074 XXZ= -0.0155 XZZ= -1.0405 YZZ= -0.8923 YYZ= 0.0091 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -645.6799 YYYY= -279.0261 ZZZZ= -240.1290 XXXY= 3.8035 XXXZ= -0.1574 YYYX= -2.0181 YYYZ= -0.0112 ZZZX= 0.1471 ZZZY= 0.0333 XXYY= -145.8624 XXZZ= -149.4888 YYZZ= -87.3612 XXYZ= 0.0634 YYXZ= -0.1535 ZZXY= 0.8730 N-N= 3.140340339860D+02 E-N=-2.178286270928D+03 KE= 6.552864820439D+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 0.000106779 0.000169840 -0.000930175 2 6 -0.000291521 -0.000290594 0.000765514 3 6 0.000573126 0.000240878 -0.002186657 4 6 0.000030202 0.000087523 0.000031043 5 1 -0.000472457 -0.000236136 0.002114282 6 1 0.001107591 -0.001848672 -0.000477872 7 1 -0.001959151 -0.000142037 -0.001078066 8 1 0.002098074 -0.000011719 0.000781352 9 1 -0.001107036 -0.001815462 0.000869367 10 1 -0.001090050 0.001831376 0.000865517 11 1 0.001190381 0.001776662 -0.000604167 12 1 0.001201265 -0.001772885 -0.000614851 13 6 -0.000016591 -0.000175943 0.000167070 14 1 0.001082906 0.001872105 -0.000405706 15 1 -0.000483074 0.000159611 0.002121907 16 1 -0.001960788 0.000156037 -0.001082494 17 17 -0.000009657 -0.000000584 -0.000336064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186657 RMS 0.001100634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566008 RMS 0.000966675 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 --- 0.00230 0.00288 0.00384 0.00386 0.03249 Eigenvalues --- 0.03749 0.04713 0.05245 0.05530 0.05531 Eigenvalues --- 0.05576 0.05675 0.05676 0.07006 0.07165 Eigenvalues --- 0.08654 0.12444 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18700 0.18919 0.21371 0.21958 Eigenvalues --- 0.28473 0.28864 0.29530 0.29544 0.34057 Eigenvalues --- 0.34066 0.34106 0.34109 0.34191 0.34194 Eigenvalues --- 0.34210 0.34326 0.34334 0.34383 0.34385 RFO step: Lambda=-2.49207847D-04 EMin= 2.30024037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01335197 RMS(Int)= 0.00006362 Iteration 2 RMS(Cart)= 0.00009168 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90289 -0.00159 0.00000 -0.00550 -0.00550 2.89739 R2 2.07009 -0.00224 0.00000 -0.00654 -0.00654 2.06355 R3 2.07005 -0.00230 0.00000 -0.00671 -0.00671 2.06334 R4 2.06978 -0.00230 0.00000 -0.00672 -0.00672 2.06306 R5 2.91115 -0.00239 0.00000 -0.00838 -0.00838 2.90277 R6 2.07147 -0.00222 0.00000 -0.00649 -0.00649 2.06497 R7 2.07151 -0.00222 0.00000 -0.00651 -0.00651 2.06500 R8 2.88911 -0.00257 0.00000 -0.00868 -0.00868 2.88043 R9 2.88882 -0.00255 0.00000 -0.00863 -0.00863 2.88019 R10 3.53144 -0.00033 0.00000 -0.00154 -0.00154 3.52989 R11 2.07234 -0.00218 0.00000 -0.00638 -0.00638 2.06596 R12 2.06770 -0.00221 0.00000 -0.00642 -0.00642 2.06128 R13 2.06689 -0.00224 0.00000 -0.00650 -0.00650 2.06039 R14 2.06784 -0.00220 0.00000 -0.00640 -0.00640 2.06144 R15 2.07219 -0.00218 0.00000 -0.00639 -0.00639 2.06580 R16 2.06685 -0.00224 0.00000 -0.00651 -0.00651 2.06034 A1 1.91311 -0.00007 0.00000 -0.00075 -0.00075 1.91235 A2 1.95790 0.00001 0.00000 0.00024 0.00024 1.95814 A3 1.95705 0.00002 0.00000 0.00030 0.00030 1.95735 A4 1.87324 -0.00000 0.00000 -0.00030 -0.00030 1.87294 A5 1.87346 -0.00000 0.00000 -0.00030 -0.00030 1.87316 A6 1.88528 0.00004 0.00000 0.00078 0.00078 1.88606 A7 2.00554 0.00025 0.00000 0.00119 0.00119 2.00673 A8 1.90713 0.00009 0.00000 0.00205 0.00205 1.90917 A9 1.90940 -0.00004 0.00000 -0.00042 -0.00042 1.90899 A10 1.88835 -0.00017 0.00000 -0.00067 -0.00067 1.88767 A11 1.88866 -0.00017 0.00000 -0.00214 -0.00214 1.88653 A12 1.85915 0.00004 0.00000 -0.00013 -0.00014 1.85901 A13 1.97050 0.00011 0.00000 0.00167 0.00166 1.97216 A14 1.97200 0.00011 0.00000 0.00147 0.00147 1.97347 A15 1.84446 -0.00014 0.00000 -0.00213 -0.00213 1.84233 A16 1.95050 -0.00008 0.00000 0.00075 0.00074 1.95124 A17 1.85717 0.00002 0.00000 -0.00076 -0.00076 1.85641 A18 1.85827 -0.00005 0.00000 -0.00157 -0.00157 1.85670 A19 1.91788 -0.00010 0.00000 -0.00049 -0.00050 1.91738 A20 1.93998 -0.00006 0.00000 -0.00027 -0.00027 1.93970 A21 1.93475 -0.00018 0.00000 -0.00133 -0.00133 1.93342 A22 1.89217 0.00013 0.00000 0.00126 0.00126 1.89343 A23 1.88512 0.00011 0.00000 0.00047 0.00047 1.88559 A24 1.89251 0.00011 0.00000 0.00046 0.00046 1.89297 A25 1.94036 -0.00006 0.00000 -0.00023 -0.00023 1.94013 A26 1.91799 -0.00009 0.00000 -0.00046 -0.00046 1.91753 A27 1.93430 -0.00019 0.00000 -0.00143 -0.00143 1.93287 A28 1.89223 0.00013 0.00000 0.00129 0.00129 1.89352 A29 1.89233 0.00011 0.00000 0.00045 0.00045 1.89278 A30 1.88520 0.00012 0.00000 0.00046 0.00046 1.88566 D1 -3.13562 0.00003 0.00000 0.00163 0.00163 -3.13399 D2 1.02164 0.00002 0.00000 0.00012 0.00012 1.02176 D3 -1.00755 -0.00005 0.00000 -0.00064 -0.00064 -1.00819 D4 -1.05647 -0.00000 0.00000 0.00091 0.00091 -1.05556 D5 3.10079 -0.00002 0.00000 -0.00060 -0.00061 3.10018 D6 1.07160 -0.00009 0.00000 -0.00137 -0.00137 1.07023 D7 1.06869 0.00007 0.00000 0.00232 0.00232 1.07101 D8 -1.05723 0.00006 0.00000 0.00080 0.00080 -1.05643 D9 -3.08642 -0.00001 0.00000 0.00004 0.00004 -3.08638 D10 1.13446 -0.00007 0.00000 -0.01951 -0.01951 1.11495 D11 -1.10033 -0.00016 0.00000 -0.02328 -0.02328 -1.12361 D12 -3.12558 -0.00008 0.00000 -0.02085 -0.02085 3.13675 D13 -3.01265 0.00008 0.00000 -0.01655 -0.01655 -3.02920 D14 1.03574 -0.00001 0.00000 -0.02032 -0.02032 1.01542 D15 -0.98950 0.00007 0.00000 -0.01789 -0.01790 -1.00740 D16 -1.00480 -0.00006 0.00000 -0.01816 -0.01816 -1.02296 D17 3.04359 -0.00015 0.00000 -0.02193 -0.02193 3.02166 D18 1.01834 -0.00006 0.00000 -0.01950 -0.01950 0.99884 D19 -1.16097 -0.00013 0.00000 -0.00363 -0.00364 -1.16460 D20 0.93358 -0.00007 0.00000 -0.00256 -0.00256 0.93101 D21 3.03977 -0.00010 0.00000 -0.00306 -0.00307 3.03671 D22 1.08501 0.00005 0.00000 0.00045 0.00045 1.08546 D23 -3.10363 0.00011 0.00000 0.00152 0.00152 -3.10211 D24 -0.99744 0.00009 0.00000 0.00102 0.00102 -0.99641 D25 3.10667 -0.00003 0.00000 -0.00148 -0.00148 3.10519 D26 -1.08198 0.00003 0.00000 -0.00041 -0.00041 -1.08239 D27 1.02422 0.00001 0.00000 -0.00091 -0.00091 1.02331 D28 -0.92735 0.00008 0.00000 0.00309 0.00309 -0.92426 D29 1.16759 0.00015 0.00000 0.00425 0.00425 1.17184 D30 -3.03327 0.00011 0.00000 0.00364 0.00364 -3.02963 D31 3.11066 -0.00010 0.00000 -0.00111 -0.00111 3.10955 D32 -1.07759 -0.00003 0.00000 0.00006 0.00006 -1.07753 D33 1.00474 -0.00007 0.00000 -0.00056 -0.00056 1.00418 D34 1.08967 -0.00006 0.00000 0.00033 0.00033 1.09001 D35 -3.09858 0.00001 0.00000 0.00150 0.00150 -3.09708 D36 -1.01625 -0.00003 0.00000 0.00088 0.00088 -1.01537 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.044920 0.001800 NO RMS Displacement 0.013339 0.001200 NO Predicted change in Energy=-1.251598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000525 0.011980 0.001737 2 6 0 0.003886 -0.007189 1.534844 3 6 0 1.397663 -0.001886 2.180523 4 6 0 2.185458 1.269378 1.886197 5 1 0 2.426465 1.318681 0.820973 6 1 0 1.611835 2.158113 2.152499 7 1 0 3.121558 1.282404 2.445063 8 1 0 -1.029176 0.014468 -0.361769 9 1 0 0.489295 0.901555 -0.400681 10 1 0 0.492715 -0.865586 -0.421924 11 1 0 -0.531483 -0.892020 1.887724 12 1 0 -0.546909 0.859064 1.909464 13 6 0 2.206575 -1.254671 1.865608 14 1 0 1.645396 -2.157589 2.110161 15 1 0 2.455190 -1.278577 0.801347 16 1 0 3.139069 -1.264404 2.430483 17 17 0 1.095948 -0.019162 4.023852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533230 0.000000 3 C 2.588299 1.536080 0.000000 4 C 3.147407 2.551926 1.524257 0.000000 5 H 2.874683 2.852443 2.156549 1.093260 0.000000 6 H 3.439184 2.766863 2.170772 1.090784 1.772352 7 H 4.162291 3.494485 2.165917 1.090314 1.766957 8 H 1.091983 2.159821 3.514692 4.118497 3.878312 9 H 1.091870 2.192645 2.881657 2.870901 2.327888 10 H 1.091724 2.191972 2.887497 3.570837 3.170995 11 H 2.158053 1.092736 2.144686 3.471803 3.843777 12 H 2.157929 1.092753 2.143844 2.763101 3.199534 13 C 3.153581 2.552930 1.524133 2.524222 2.785993 14 H 3.443556 2.765820 2.171031 3.476482 3.789001 15 H 2.886225 2.857155 2.156485 2.782397 2.597491 16 H 4.168743 3.494586 2.165393 2.761462 3.125805 17 Cl 4.168732 2.718069 1.867938 2.723405 3.717329 6 7 8 9 10 6 H 0.000000 7 H 1.769667 0.000000 8 H 4.229858 5.168613 0.000000 9 H 3.059046 3.895140 1.759031 0.000000 10 H 4.125875 4.443456 1.759052 1.767272 0.000000 11 H 3.737276 4.287594 2.475811 3.081509 2.526689 12 H 2.531160 3.731452 2.470713 2.532251 3.080683 13 C 3.476078 2.758571 4.128196 3.568532 2.884702 14 H 4.316040 3.758293 4.240472 4.123015 3.067475 15 H 3.787836 3.115200 3.894305 3.172158 2.349099 16 H 3.758103 2.546910 5.177494 4.441640 3.911326 17 Cl 2.916955 2.879191 4.873495 4.559850 4.565660 11 12 13 14 15 11 H 0.000000 12 H 1.751287 0.000000 13 C 2.762059 3.471523 0.000000 14 H 2.527834 3.734524 1.090866 0.000000 15 H 3.201540 3.848380 1.093175 1.772406 0.000000 16 H 3.729103 4.285675 1.090286 1.769589 1.766911 17 Cl 2.823731 2.817959 2.723599 2.921810 3.717284 16 17 16 H 0.000000 17 Cl 2.874682 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 2.424338 -0.446270 0.001347 2 6 0 0.959893 -0.900319 0.007270 3 6 0 -0.072003 0.237521 0.000079 4 6 0 -0.016534 1.083723 -1.266501 5 1 0 0.928681 1.631656 -1.305955 6 1 0 -0.093012 0.461334 -2.159021 7 1 0 -0.829023 1.810640 -1.281877 8 1 0 3.078393 -1.320704 -0.000728 9 1 0 2.669307 0.144798 -0.883418 10 1 0 2.675379 0.145372 0.883843 11 1 0 0.776139 -1.521070 0.887597 12 1 0 0.773054 -1.533334 -0.863645 13 6 0 -0.022011 1.097128 1.257679 14 1 0 -0.094809 0.483952 2.156959 15 1 0 0.919469 1.651661 1.291443 16 1 0 -0.839330 1.818696 1.265000 17 17 0 -1.741550 -0.600218 0.000621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903165 1.8550861 1.7576807 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 314.7397561089 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= 1.81D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199536/Gau-591838.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006680 0.001735 -0.000117 Ang= 0.79 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.462856463 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017815 -0.000020574 -0.000055221 2 6 0.000024909 0.000133448 0.000145902 3 6 0.000094673 0.000084134 -0.000632007 4 6 -0.000016326 -0.000030385 0.000084465 5 1 0.000057967 0.000029154 0.000041101 6 1 0.000053463 0.000059198 -0.000032362 7 1 0.000009113 0.000051209 -0.000008445 8 1 0.000000254 -0.000037521 -0.000034173 9 1 -0.000066610 -0.000036446 0.000035126 10 1 0.000059021 -0.000043846 -0.000055420 11 1 -0.000053287 0.000020668 -0.000000046 12 1 -0.000058954 -0.000021710 -0.000052351 13 6 -0.000093830 -0.000026620 0.000115701 14 1 0.000061050 -0.000005241 -0.000017900 15 1 0.000001639 -0.000036739 -0.000080949 16 1 0.000053397 -0.000056753 -0.000064970 17 17 -0.000108663 -0.000061976 0.000611548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632007 RMS 0.000136210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621395 RMS 0.000089514 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.19D-04 DEPred=-1.25D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 5.0454D-01 1.9902D-01 Trust test= 9.50D-01 RLast= 6.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00241 0.00288 0.00384 0.00387 0.03258 Eigenvalues --- 0.03717 0.04709 0.05240 0.05537 0.05541 Eigenvalues --- 0.05581 0.05680 0.05684 0.07012 0.07177 Eigenvalues --- 0.08681 0.12449 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.18700 0.18957 0.21267 0.21969 Eigenvalues --- 0.28558 0.28940 0.29537 0.29967 0.33364 Eigenvalues --- 0.34074 0.34098 0.34109 0.34144 0.34195 Eigenvalues --- 0.34281 0.34310 0.34355 0.34383 0.34438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.97482736D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46753 0.53247 Iteration 1 RMS(Cart)= 0.00819098 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89739 0.00010 0.00293 -0.00280 0.00013 2.89751 R2 2.06355 0.00001 0.00348 -0.00371 -0.00023 2.06332 R3 2.06334 -0.00007 0.00357 -0.00405 -0.00047 2.06286 R4 2.06306 0.00008 0.00358 -0.00362 -0.00004 2.06302 R5 2.90277 0.00011 0.00446 -0.00443 0.00003 2.90280 R6 2.06497 0.00001 0.00346 -0.00369 -0.00023 2.06474 R7 2.06500 -0.00001 0.00347 -0.00374 -0.00028 2.06473 R8 2.88043 0.00013 0.00462 -0.00455 0.00007 2.88050 R9 2.88019 0.00013 0.00459 -0.00453 0.00006 2.88025 R10 3.52989 0.00062 0.00082 0.00189 0.00271 3.53260 R11 2.06596 -0.00003 0.00340 -0.00372 -0.00033 2.06564 R12 2.06128 0.00001 0.00342 -0.00364 -0.00022 2.06106 R13 2.06039 0.00000 0.00346 -0.00371 -0.00025 2.06014 R14 2.06144 -0.00003 0.00341 -0.00375 -0.00034 2.06109 R15 2.06580 0.00008 0.00340 -0.00343 -0.00003 2.06577 R16 2.06034 0.00001 0.00347 -0.00369 -0.00023 2.06012 A1 1.91235 0.00004 0.00040 -0.00020 0.00020 1.91256 A2 1.95814 -0.00003 -0.00013 -0.00004 -0.00017 1.95798 A3 1.95735 0.00003 -0.00016 0.00038 0.00022 1.95757 A4 1.87294 -0.00001 0.00016 -0.00028 -0.00012 1.87282 A5 1.87316 -0.00003 0.00016 -0.00032 -0.00016 1.87300 A6 1.88606 -0.00000 -0.00041 0.00041 -0.00000 1.88606 A7 2.00673 -0.00002 -0.00063 0.00069 0.00006 2.00679 A8 1.90917 -0.00004 -0.00109 0.00015 -0.00094 1.90823 A9 1.90899 -0.00001 0.00022 0.00025 0.00047 1.90946 A10 1.88767 -0.00000 0.00036 -0.00093 -0.00057 1.88710 A11 1.88653 0.00009 0.00114 0.00020 0.00134 1.88786 A12 1.85901 -0.00002 0.00007 -0.00047 -0.00039 1.85862 A13 1.97216 0.00017 -0.00089 0.00200 0.00111 1.97327 A14 1.97347 -0.00016 -0.00078 -0.00005 -0.00083 1.97264 A15 1.84233 -0.00001 0.00113 -0.00134 -0.00021 1.84212 A16 1.95124 0.00000 -0.00040 0.00051 0.00012 1.95136 A17 1.85641 -0.00004 0.00040 -0.00043 -0.00003 1.85638 A18 1.85670 0.00004 0.00084 -0.00106 -0.00022 1.85647 A19 1.91738 0.00005 0.00026 0.00002 0.00029 1.91767 A20 1.93970 0.00010 0.00015 0.00053 0.00068 1.94038 A21 1.93342 0.00004 0.00071 -0.00061 0.00010 1.93352 A22 1.89343 -0.00007 -0.00067 0.00046 -0.00021 1.89321 A23 1.88559 -0.00006 -0.00025 -0.00026 -0.00051 1.88508 A24 1.89297 -0.00007 -0.00024 -0.00015 -0.00039 1.89258 A25 1.94013 0.00006 0.00012 0.00023 0.00035 1.94049 A26 1.91753 -0.00001 0.00024 -0.00045 -0.00020 1.91733 A27 1.93287 0.00012 0.00076 -0.00001 0.00075 1.93362 A28 1.89352 -0.00004 -0.00069 0.00029 -0.00040 1.89312 A29 1.89278 -0.00007 -0.00024 0.00008 -0.00015 1.89262 A30 1.88566 -0.00006 -0.00025 -0.00014 -0.00039 1.88527 D1 -3.13399 -0.00007 -0.00087 -0.00795 -0.00882 3.14038 D2 1.02176 -0.00002 -0.00006 -0.00734 -0.00740 1.01436 D3 -1.00819 0.00003 0.00034 -0.00701 -0.00666 -1.01485 D4 -1.05556 -0.00007 -0.00049 -0.00845 -0.00894 -1.06450 D5 3.10018 -0.00003 0.00032 -0.00784 -0.00752 3.09267 D6 1.07023 0.00002 0.00073 -0.00751 -0.00678 1.06345 D7 1.07101 -0.00007 -0.00124 -0.00766 -0.00890 1.06211 D8 -1.05643 -0.00003 -0.00043 -0.00705 -0.00748 -1.06391 D9 -3.08638 0.00002 -0.00002 -0.00672 -0.00674 -3.09312 D10 1.11495 0.00006 0.01039 0.00361 0.01400 1.12895 D11 -1.12361 0.00005 0.01239 0.00119 0.01359 -1.11002 D12 3.13675 0.00009 0.01110 0.00331 0.01441 -3.13202 D13 -3.02920 0.00000 0.00881 0.00358 0.01239 -3.01681 D14 1.01542 -0.00001 0.01082 0.00116 0.01198 1.02740 D15 -1.00740 0.00003 0.00953 0.00327 0.01280 -0.99460 D16 -1.02296 0.00002 0.00967 0.00265 0.01232 -1.01064 D17 3.02166 0.00001 0.01168 0.00024 0.01191 3.03357 D18 0.99884 0.00005 0.01038 0.00235 0.01274 1.01157 D19 -1.16460 0.00002 0.00194 -0.00552 -0.00358 -1.16819 D20 0.93101 0.00003 0.00137 -0.00459 -0.00323 0.92778 D21 3.03671 0.00004 0.00163 -0.00483 -0.00320 3.03351 D22 1.08546 -0.00006 -0.00024 -0.00344 -0.00368 1.08178 D23 -3.10211 -0.00004 -0.00081 -0.00251 -0.00332 -3.10543 D24 -0.99641 -0.00004 -0.00055 -0.00275 -0.00330 -0.99971 D25 3.10519 -0.00004 0.00079 -0.00469 -0.00390 3.10129 D26 -1.08239 -0.00002 0.00022 -0.00376 -0.00354 -1.08593 D27 1.02331 -0.00002 0.00048 -0.00400 -0.00352 1.01979 D28 -0.92426 0.00006 -0.00164 -0.00195 -0.00359 -0.92785 D29 1.17184 0.00003 -0.00227 -0.00174 -0.00400 1.16784 D30 -3.02963 0.00002 -0.00194 -0.00220 -0.00414 -3.03377 D31 3.10955 -0.00004 0.00059 -0.00511 -0.00452 3.10503 D32 -1.07753 -0.00007 -0.00003 -0.00490 -0.00493 -1.08246 D33 1.00418 -0.00007 0.00030 -0.00537 -0.00507 0.99911 D34 1.09001 -0.00001 -0.00018 -0.00425 -0.00442 1.08558 D35 -3.09708 -0.00004 -0.00080 -0.00403 -0.00483 -3.10191 D36 -1.01537 -0.00005 -0.00047 -0.00450 -0.00497 -1.02034 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.024785 0.001800 NO RMS Displacement 0.008191 0.001200 NO Predicted change in Energy=-4.999186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000391 0.004485 0.001500 2 6 0 0.003827 -0.001909 1.534779 3 6 0 1.397668 0.000005 2.180380 4 6 0 2.187288 1.271644 1.892440 5 1 0 2.432047 1.324171 0.828403 6 1 0 1.614095 2.160290 2.159483 7 1 0 3.121588 1.282345 2.454103 8 1 0 -1.029130 0.001353 -0.362146 9 1 0 0.486728 0.891822 -0.408065 10 1 0 0.494799 -0.875198 -0.415077 11 1 0 -0.535932 -0.881330 1.894058 12 1 0 -0.543173 0.869447 1.902637 13 6 0 2.204875 -1.252460 1.859719 14 1 0 1.644454 -2.155740 2.103859 15 1 0 2.449397 -1.273966 0.794476 16 1 0 3.139627 -1.264460 2.420575 17 17 0 1.095464 -0.025940 4.024979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533297 0.000000 3 C 2.588421 1.536097 0.000000 4 C 3.156559 2.552912 1.524296 0.000000 5 H 2.887610 2.855470 2.156664 1.093088 0.000000 6 H 3.450859 2.767367 2.171200 1.090666 1.771980 7 H 4.170139 3.494982 2.165923 1.090181 1.766385 8 H 1.091861 2.159939 3.514795 4.128213 3.891915 9 H 1.091620 2.192395 2.885342 2.885913 2.345218 10 H 1.091704 2.192174 2.884016 3.577441 3.183771 11 H 2.157334 1.092613 2.144188 3.471488 3.848215 12 H 2.158227 1.092607 2.144745 2.759943 3.195729 13 C 3.145257 2.552269 1.524164 2.524378 2.784645 14 H 3.433575 2.766676 2.171174 3.476540 3.789047 15 H 2.874174 2.854293 2.156355 2.784665 2.598417 16 H 4.161364 3.494554 2.165869 2.760018 3.120367 17 Cl 4.169952 2.719070 1.869371 2.724616 3.718515 6 7 8 9 10 6 H 0.000000 7 H 1.769215 0.000000 8 H 4.243378 5.176935 0.000000 9 H 3.077705 3.909860 1.758656 0.000000 10 H 4.134654 4.448281 1.758836 1.767052 0.000000 11 H 3.734236 4.286326 2.472414 3.080531 2.528744 12 H 2.527063 3.728950 2.473658 2.529928 3.081066 13 C 3.476456 2.760235 4.119165 3.562699 2.870781 14 H 4.316495 3.758328 4.228745 4.115548 3.050661 15 H 3.788811 3.121047 3.881283 3.160508 2.332913 16 H 3.758235 2.547090 5.169560 4.437187 3.897122 17 Cl 2.920387 2.878271 4.874578 4.567793 4.560278 11 12 13 14 15 11 H 0.000000 12 H 1.750814 0.000000 13 C 2.766033 3.472190 0.000000 14 H 2.534210 3.738711 1.090684 0.000000 15 H 3.205531 3.844179 1.093159 1.771989 0.000000 16 H 3.732793 4.287754 1.090167 1.769246 1.766552 17 Cl 2.816731 2.826869 2.724610 2.920298 3.718448 16 17 16 H 0.000000 17 Cl 2.878653 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 2.424654 -0.447033 -0.001386 2 6 0 0.959946 -0.900358 -0.012596 3 6 0 -0.071513 0.237856 -0.000072 4 6 0 -0.023822 1.100665 -1.255764 5 1 0 0.919315 1.652033 -1.292187 6 1 0 -0.102380 0.490422 -2.156311 7 1 0 -0.838213 1.825410 -1.258270 8 1 0 3.078433 -1.321479 -0.010222 9 1 0 2.676358 0.155435 -0.876207 10 1 0 2.669479 0.132696 0.890686 11 1 0 0.772207 -1.538700 0.854051 12 1 0 0.777240 -1.515934 -0.896607 13 6 0 -0.013777 1.080726 1.268515 14 1 0 -0.085603 0.456503 2.160018 15 1 0 0.930114 1.630864 1.306121 16 1 0 -0.827677 1.805725 1.288722 17 17 0 -1.742482 -0.600242 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8889543 1.8540995 1.7566202 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 314.6746169314 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= 1.82D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199536/Gau-591838.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.006139 -0.001208 0.000128 Ang= -0.72 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.462858118 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000019703 0.000041858 0.000012947 2 6 0.000038615 -0.000140593 0.000091079 3 6 0.000057814 0.000022882 -0.000392089 4 6 -0.000100369 -0.000085665 0.000113984 5 1 -0.000005111 -0.000002904 -0.000154315 6 1 -0.000039556 0.000072621 0.000013466 7 1 0.000088774 0.000009065 0.000029535 8 1 -0.000084875 0.000008104 -0.000026750 9 1 0.000098037 0.000119702 -0.000049489 10 1 -0.000005599 -0.000033420 -0.000022727 11 1 -0.000049159 -0.000062432 0.000010560 12 1 -0.000053330 0.000073933 0.000028889 13 6 -0.000020624 0.000032423 0.000089140 14 1 -0.000037284 -0.000079659 0.000010242 15 1 0.000047793 -0.000008561 -0.000048396 16 1 0.000083767 -0.000012075 0.000048188 17 17 -0.000038597 0.000044720 0.000245736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392089 RMS 0.000089278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247876 RMS 0.000059290 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= -1.65D-06 DEPred=-5.00D-06 R= 3.31D-01 Trust test= 3.31D-01 RLast= 4.85D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00266 0.00352 0.00385 0.00484 0.03486 Eigenvalues --- 0.03710 0.04706 0.05239 0.05522 0.05548 Eigenvalues --- 0.05580 0.05674 0.05690 0.07106 0.07179 Eigenvalues --- 0.08644 0.12422 0.15501 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16059 0.18368 0.18968 0.19670 0.21986 Eigenvalues --- 0.28558 0.28934 0.29567 0.29949 0.34060 Eigenvalues --- 0.34089 0.34109 0.34143 0.34195 0.34278 Eigenvalues --- 0.34309 0.34355 0.34373 0.34383 0.35410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.11190428D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71737 0.44997 -0.16734 Iteration 1 RMS(Cart)= 0.00483493 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89751 0.00008 -0.00096 0.00118 0.00022 2.89773 R2 2.06332 0.00009 -0.00103 0.00120 0.00017 2.06349 R3 2.06286 0.00016 -0.00099 0.00125 0.00026 2.06312 R4 2.06302 0.00003 -0.00111 0.00122 0.00011 2.06313 R5 2.90280 0.00002 -0.00141 0.00152 0.00011 2.90291 R6 2.06474 0.00008 -0.00102 0.00118 0.00016 2.06489 R7 2.06473 0.00010 -0.00101 0.00119 0.00018 2.06491 R8 2.88050 -0.00003 -0.00147 0.00149 0.00002 2.88052 R9 2.88025 0.00008 -0.00146 0.00168 0.00022 2.88048 R10 3.53260 0.00025 -0.00102 0.00198 0.00095 3.53355 R11 2.06564 0.00015 -0.00098 0.00123 0.00026 2.06590 R12 2.06106 0.00008 -0.00101 0.00117 0.00016 2.06122 R13 2.06014 0.00009 -0.00102 0.00119 0.00017 2.06032 R14 2.06109 0.00009 -0.00097 0.00113 0.00016 2.06125 R15 2.06577 0.00006 -0.00106 0.00121 0.00015 2.06592 R16 2.06012 0.00010 -0.00103 0.00121 0.00018 2.06030 A1 1.91256 -0.00001 -0.00018 0.00019 0.00001 1.91257 A2 1.95798 -0.00002 0.00009 -0.00017 -0.00008 1.95789 A3 1.95757 0.00002 -0.00001 0.00010 0.00008 1.95765 A4 1.87282 0.00001 -0.00002 0.00006 0.00004 1.87287 A5 1.87300 -0.00001 -0.00001 -0.00004 -0.00004 1.87295 A6 1.88606 -0.00000 0.00013 -0.00014 -0.00001 1.88604 A7 2.00679 -0.00005 0.00018 -0.00032 -0.00014 2.00665 A8 1.90823 0.00005 0.00061 -0.00018 0.00042 1.90866 A9 1.90946 -0.00003 -0.00020 -0.00030 -0.00051 1.90895 A10 1.88710 0.00004 0.00005 0.00043 0.00048 1.88758 A11 1.88786 0.00000 -0.00073 0.00052 -0.00021 1.88765 A12 1.85862 -0.00001 0.00009 -0.00012 -0.00003 1.85859 A13 1.97327 -0.00013 -0.00004 -0.00019 -0.00023 1.97304 A14 1.97264 0.00013 0.00048 -0.00005 0.00043 1.97307 A15 1.84212 -0.00000 -0.00030 0.00019 -0.00011 1.84202 A16 1.95136 0.00001 0.00009 0.00004 0.00013 1.95149 A17 1.85638 0.00002 -0.00012 -0.00003 -0.00015 1.85623 A18 1.85647 -0.00005 -0.00020 0.00007 -0.00013 1.85635 A19 1.91767 -0.00005 -0.00016 -0.00002 -0.00019 1.91749 A20 1.94038 0.00001 -0.00024 0.00036 0.00013 1.94051 A21 1.93352 0.00003 -0.00025 0.00044 0.00019 1.93371 A22 1.89321 0.00000 0.00027 -0.00039 -0.00012 1.89310 A23 1.88508 0.00001 0.00022 -0.00024 -0.00002 1.88506 A24 1.89258 -0.00001 0.00019 -0.00018 0.00000 1.89258 A25 1.94049 0.00001 -0.00014 0.00024 0.00011 1.94059 A26 1.91733 0.00003 -0.00002 0.00011 0.00009 1.91742 A27 1.93362 0.00001 -0.00045 0.00055 0.00010 1.93371 A28 1.89312 -0.00001 0.00033 -0.00039 -0.00006 1.89305 A29 1.89262 -0.00001 0.00012 -0.00019 -0.00007 1.89255 A30 1.88527 -0.00002 0.00019 -0.00035 -0.00017 1.88511 D1 3.14038 0.00005 0.00277 -0.00075 0.00202 -3.14078 D2 1.01436 -0.00001 0.00211 -0.00094 0.00117 1.01553 D3 -1.01485 -0.00001 0.00178 -0.00052 0.00126 -1.01360 D4 -1.06450 0.00005 0.00268 -0.00065 0.00203 -1.06247 D5 3.09267 -0.00001 0.00202 -0.00084 0.00118 3.09385 D6 1.06345 -0.00001 0.00169 -0.00042 0.00127 1.06472 D7 1.06211 0.00005 0.00290 -0.00089 0.00201 1.06413 D8 -1.06391 -0.00001 0.00225 -0.00108 0.00117 -1.06274 D9 -3.09312 -0.00001 0.00191 -0.00066 0.00125 -3.09187 D10 1.12895 -0.00006 -0.00722 -0.00087 -0.00809 1.12086 D11 -1.11002 -0.00009 -0.00774 -0.00072 -0.00845 -1.11847 D12 -3.13202 -0.00010 -0.00756 -0.00089 -0.00846 -3.14048 D13 -3.01681 -0.00000 -0.00627 -0.00100 -0.00727 -3.02408 D14 1.02740 -0.00003 -0.00679 -0.00085 -0.00763 1.01977 D15 -0.99460 -0.00004 -0.00661 -0.00103 -0.00764 -1.00224 D16 -1.01064 0.00001 -0.00652 -0.00066 -0.00718 -1.01782 D17 3.03357 -0.00002 -0.00704 -0.00050 -0.00754 3.02604 D18 1.01157 -0.00003 -0.00686 -0.00068 -0.00754 1.00403 D19 -1.16819 -0.00003 0.00040 0.00023 0.00063 -1.16755 D20 0.92778 -0.00005 0.00048 -0.00004 0.00044 0.92823 D21 3.03351 -0.00003 0.00039 0.00027 0.00066 3.03417 D22 1.08178 0.00006 0.00112 0.00003 0.00115 1.08293 D23 -3.10543 0.00004 0.00119 -0.00023 0.00096 -3.10447 D24 -0.99971 0.00006 0.00110 0.00008 0.00118 -0.99853 D25 3.10129 0.00002 0.00085 0.00012 0.00098 3.10226 D26 -1.08593 0.00000 0.00093 -0.00015 0.00078 -1.08514 D27 1.01979 0.00002 0.00084 0.00016 0.00100 1.02080 D28 -0.92785 -0.00003 0.00153 -0.00093 0.00060 -0.92725 D29 1.16784 -0.00001 0.00184 -0.00120 0.00065 1.16849 D30 -3.03377 -0.00002 0.00178 -0.00123 0.00055 -3.03322 D31 3.10503 0.00002 0.00109 -0.00066 0.00043 3.10546 D32 -1.08246 0.00003 0.00140 -0.00093 0.00048 -1.08198 D33 0.99911 0.00002 0.00134 -0.00096 0.00038 0.99950 D34 1.08558 0.00001 0.00131 -0.00068 0.00062 1.08621 D35 -3.10191 0.00002 0.00162 -0.00095 0.00067 -3.10124 D36 -1.02034 0.00002 0.00155 -0.00098 0.00057 -1.01976 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.014483 0.001800 NO RMS Displacement 0.004835 0.001200 NO Predicted change in Energy=-2.052833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000308 0.009202 0.001430 2 6 0 0.003742 -0.004787 1.534776 3 6 0 1.397698 -0.000980 2.180254 4 6 0 2.186706 1.270302 1.889017 5 1 0 2.430611 1.320456 0.824529 6 1 0 1.613406 2.159489 2.154374 7 1 0 3.121548 1.282675 2.449922 8 1 0 -1.029287 0.006189 -0.362285 9 1 0 0.485285 0.899486 -0.403694 10 1 0 0.496170 -0.867609 -0.419598 11 1 0 -0.533513 -0.887428 1.890140 12 1 0 -0.545926 0.863386 1.906446 13 6 0 2.205568 -1.254091 1.863243 14 1 0 1.645345 -2.157062 2.109342 15 1 0 2.450826 -1.278295 0.798147 16 1 0 3.140124 -1.264419 2.424648 17 17 0 1.095400 -0.021959 4.025413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533413 0.000000 3 C 2.588451 1.536154 0.000000 4 C 3.151776 2.552777 1.524307 0.000000 5 H 2.881537 2.854893 2.156640 1.093225 0.000000 6 H 3.443978 2.767491 2.171365 1.090752 1.772085 7 H 4.166412 3.495106 2.166138 1.090274 1.766556 8 H 1.091954 2.160118 3.514941 4.124191 3.886737 9 H 1.091757 2.192546 2.884462 2.879039 2.338813 10 H 1.091760 2.192378 2.884966 3.571873 3.174515 11 H 2.157808 1.092695 2.144652 3.472088 3.846598 12 H 2.158029 1.092702 2.144708 2.762818 3.199880 13 C 3.150464 2.552781 1.524282 2.524595 2.785294 14 H 3.441241 2.767179 2.171416 3.476843 3.789528 15 H 2.880528 2.855288 2.156579 2.784798 2.598964 16 H 4.165638 3.495059 2.166115 2.760564 3.121757 17 Cl 4.170448 2.719428 1.869876 2.724899 3.718942 6 7 8 9 10 6 H 0.000000 7 H 1.769363 0.000000 8 H 4.237227 5.173718 0.000000 9 H 3.066590 3.903824 1.758869 0.000000 10 H 4.127574 4.444151 1.758927 1.767200 0.000000 11 H 3.736681 4.287445 2.473411 3.081020 2.528938 12 H 2.530625 3.731158 2.472967 2.530108 3.081037 13 C 3.476771 2.760144 4.123780 3.568791 2.877980 14 H 4.316904 3.758585 4.235829 4.123539 3.062487 15 H 3.789324 3.120384 3.886861 3.170253 2.339283 16 H 3.758598 2.547287 5.173531 4.441866 3.903547 17 Cl 2.920245 2.879153 4.875139 4.564898 4.564244 11 12 13 14 15 11 H 0.000000 12 H 1.750934 0.000000 13 C 2.763644 3.472217 0.000000 14 H 2.531293 3.737104 1.090766 0.000000 15 H 3.201798 3.846511 1.093237 1.772079 0.000000 16 H 3.731411 4.287546 1.090265 1.769348 1.766587 17 Cl 2.821664 2.822731 2.724996 2.921034 3.718980 16 17 16 H 0.000000 17 Cl 2.878724 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 2.424839 -0.447161 -0.000095 2 6 0 0.959991 -0.900563 -0.001322 3 6 0 -0.071297 0.237951 -0.000016 4 6 0 -0.019329 1.091640 -1.261771 5 1 0 0.924542 1.641947 -1.299322 6 1 0 -0.095651 0.475023 -2.158263 7 1 0 -0.833091 1.817164 -1.271987 8 1 0 3.078650 -1.321742 -0.001983 9 1 0 2.673392 0.146075 -0.882267 10 1 0 2.672914 0.142018 0.884929 11 1 0 0.774562 -1.528805 0.873269 12 1 0 0.774996 -1.526503 -0.877664 13 6 0 -0.018081 1.089915 1.262823 14 1 0 -0.092508 0.472059 2.158639 15 1 0 0.925445 1.640887 1.299641 16 1 0 -0.832395 1.814769 1.275299 17 17 0 -1.742799 -0.600211 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8882929 1.8536636 1.7562278 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 314.6410721779 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= 1.82D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199536/Gau-591838.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003427 0.000704 0.000034 Ang= 0.40 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) = -657.462860442 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000018389 0.000004205 -0.000004006 2 6 0.000024662 -0.000015010 0.000074667 3 6 0.000043096 0.000016548 -0.000282935 4 6 -0.000038684 -0.000052645 0.000073896 5 1 0.000004550 -0.000004710 -0.000045493 6 1 -0.000018625 0.000024182 0.000002209 7 1 0.000023677 -0.000000800 0.000015905 8 1 -0.000028115 -0.000005179 -0.000004646 9 1 0.000020857 0.000031053 -0.000005669 10 1 0.000014517 -0.000020537 -0.000014800 11 1 -0.000013290 -0.000023343 0.000010036 12 1 -0.000006657 0.000025365 0.000001699 13 6 -0.000041039 0.000035065 0.000067843 14 1 -0.000018642 -0.000017867 0.000005872 15 1 0.000006890 0.000003271 -0.000035404 16 1 0.000028482 0.000004514 0.000014104 17 17 -0.000020069 -0.000004112 0.000126725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282935 RMS 0.000051302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128110 RMS 0.000022210 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= -2.32D-06 DEPred=-2.05D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2054D-02 Trust test= 1.13D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00254 0.00348 0.00385 0.00500 0.03428 Eigenvalues --- 0.03547 0.04719 0.05240 0.05507 0.05544 Eigenvalues --- 0.05580 0.05676 0.05688 0.07127 0.07179 Eigenvalues --- 0.08658 0.12385 0.15127 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16074 0.17169 0.18964 0.19489 0.21951 Eigenvalues --- 0.28618 0.28867 0.29568 0.30737 0.33804 Eigenvalues --- 0.34065 0.34090 0.34115 0.34152 0.34195 Eigenvalues --- 0.34282 0.34325 0.34375 0.34380 0.34384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.40931188D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46111 -0.24577 -0.19558 -0.01976 Iteration 1 RMS(Cart)= 0.00102068 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89773 0.00003 0.00002 0.00011 0.00013 2.89786 R2 2.06349 0.00003 -0.00010 0.00019 0.00009 2.06358 R3 2.06312 0.00004 -0.00011 0.00022 0.00010 2.06323 R4 2.06313 0.00003 -0.00009 0.00019 0.00010 2.06323 R5 2.90291 -0.00005 -0.00011 -0.00018 -0.00029 2.90262 R6 2.06489 0.00003 -0.00011 0.00020 0.00009 2.06498 R7 2.06491 0.00002 -0.00011 0.00017 0.00007 2.06497 R8 2.88052 -0.00005 -0.00015 -0.00014 -0.00029 2.88023 R9 2.88048 -0.00004 -0.00005 -0.00018 -0.00024 2.88024 R10 3.53355 0.00013 0.00099 0.00014 0.00113 3.53469 R11 2.06590 0.00005 -0.00008 0.00024 0.00016 2.06606 R12 2.06122 0.00003 -0.00010 0.00019 0.00009 2.06132 R13 2.06032 0.00003 -0.00010 0.00019 0.00009 2.06040 R14 2.06125 0.00003 -0.00013 0.00019 0.00007 2.06132 R15 2.06592 0.00004 -0.00006 0.00020 0.00014 2.06606 R16 2.06030 0.00003 -0.00009 0.00019 0.00010 2.06040 A1 1.91257 -0.00001 0.00003 -0.00010 -0.00007 1.91250 A2 1.95789 -0.00001 -0.00007 -0.00006 -0.00013 1.95776 A3 1.95765 0.00001 0.00009 0.00002 0.00011 1.95776 A4 1.87287 0.00001 -0.00001 0.00010 0.00008 1.87295 A5 1.87295 0.00000 -0.00006 0.00006 -0.00000 1.87295 A6 1.88604 0.00000 0.00001 0.00001 0.00001 1.88606 A7 2.00665 -0.00004 -0.00003 -0.00025 -0.00028 2.00637 A8 1.90866 0.00002 0.00003 0.00017 0.00020 1.90886 A9 1.90895 0.00000 -0.00014 0.00001 -0.00013 1.90883 A10 1.88758 0.00001 0.00008 0.00003 0.00011 1.88770 A11 1.88765 0.00001 0.00015 -0.00012 0.00002 1.88767 A12 1.85859 -0.00000 -0.00010 0.00020 0.00010 1.85868 A13 1.97304 -0.00000 0.00017 0.00012 0.00029 1.97334 A14 1.97307 0.00001 0.00005 0.00018 0.00023 1.97330 A15 1.84202 -0.00000 -0.00014 -0.00015 -0.00029 1.84173 A16 1.95149 0.00001 0.00010 0.00019 0.00029 1.95178 A17 1.85623 -0.00000 -0.00009 -0.00017 -0.00026 1.85597 A18 1.85635 -0.00001 -0.00014 -0.00025 -0.00039 1.85596 A19 1.91749 -0.00001 -0.00003 -0.00012 -0.00015 1.91733 A20 1.94051 0.00000 0.00020 -0.00012 0.00008 1.94058 A21 1.93371 0.00000 0.00008 -0.00003 0.00005 1.93376 A22 1.89310 0.00000 -0.00008 0.00004 -0.00004 1.89306 A23 1.88506 0.00001 -0.00011 0.00012 0.00001 1.88507 A24 1.89258 0.00000 -0.00007 0.00012 0.00005 1.89263 A25 1.94059 -0.00001 0.00012 -0.00013 -0.00001 1.94058 A26 1.91742 -0.00001 -0.00001 -0.00008 -0.00009 1.91733 A27 1.93371 -0.00000 0.00018 -0.00012 0.00006 1.93378 A28 1.89305 0.00000 -0.00009 0.00009 -0.00000 1.89305 A29 1.89255 0.00001 -0.00006 0.00014 0.00008 1.89264 A30 1.88511 0.00000 -0.00015 0.00011 -0.00004 1.88506 D1 -3.14078 0.00000 -0.00094 0.00008 -0.00085 3.14155 D2 1.01553 0.00000 -0.00105 0.00009 -0.00096 1.01457 D3 -1.01360 -0.00001 -0.00087 -0.00025 -0.00112 -1.01472 D4 -1.06247 0.00000 -0.00097 0.00009 -0.00088 -1.06334 D5 3.09385 0.00000 -0.00109 0.00010 -0.00098 3.09287 D6 1.06472 -0.00001 -0.00090 -0.00023 -0.00114 1.06358 D7 1.06413 0.00000 -0.00094 0.00007 -0.00087 1.06325 D8 -1.06274 0.00000 -0.00106 0.00008 -0.00098 -1.06372 D9 -3.09187 -0.00001 -0.00087 -0.00026 -0.00114 -3.09301 D10 1.12086 0.00000 -0.00110 0.00017 -0.00093 1.11993 D11 -1.11847 -0.00002 -0.00143 -0.00037 -0.00180 -1.12027 D12 -3.14048 -0.00001 -0.00121 -0.00007 -0.00127 3.14144 D13 -3.02408 0.00001 -0.00101 0.00023 -0.00078 -3.02486 D14 1.01977 -0.00002 -0.00134 -0.00030 -0.00164 1.01812 D15 -1.00224 -0.00000 -0.00112 -0.00000 -0.00112 -1.00335 D16 -1.01782 0.00001 -0.00101 0.00042 -0.00060 -1.01841 D17 3.02604 -0.00001 -0.00134 -0.00012 -0.00146 3.02458 D18 1.00403 0.00001 -0.00112 0.00018 -0.00093 1.00310 D19 -1.16755 -0.00001 -0.00055 -0.00031 -0.00087 -1.16842 D20 0.92823 -0.00001 -0.00054 -0.00042 -0.00096 0.92726 D21 3.03417 -0.00001 -0.00044 -0.00037 -0.00081 3.03336 D22 1.08293 0.00001 -0.00025 0.00021 -0.00005 1.08289 D23 -3.10447 0.00001 -0.00024 0.00010 -0.00014 -3.10462 D24 -0.99853 0.00001 -0.00015 0.00015 0.00001 -0.99852 D25 3.10226 -0.00000 -0.00042 -0.00009 -0.00051 3.10175 D26 -1.08514 -0.00001 -0.00041 -0.00020 -0.00061 -1.08576 D27 1.02080 -0.00000 -0.00031 -0.00015 -0.00046 1.02034 D28 -0.92725 0.00001 -0.00044 0.00034 -0.00009 -0.92734 D29 1.16849 0.00001 -0.00048 0.00032 -0.00016 1.16833 D30 -3.03322 0.00001 -0.00057 0.00033 -0.00023 -3.03345 D31 3.10546 -0.00001 -0.00080 -0.00015 -0.00095 3.10452 D32 -1.08198 -0.00001 -0.00084 -0.00017 -0.00101 -1.08300 D33 0.99950 -0.00001 -0.00093 -0.00016 -0.00108 0.99841 D34 1.08621 0.00000 -0.00066 0.00011 -0.00055 1.08565 D35 -3.10124 -0.00000 -0.00070 0.00008 -0.00062 -3.10187 D36 -1.01976 -0.00000 -0.00079 0.00010 -0.00069 -1.02045 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003715 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-1.660859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000285 0.010049 0.001377 2 6 0 0.003763 -0.005184 1.534780 3 6 0 1.397771 -0.001110 2.179776 4 6 0 2.186733 1.270015 1.888524 5 1 0 2.431156 1.319656 0.824043 6 1 0 1.613199 2.159337 2.153128 7 1 0 3.121345 1.282720 2.449892 8 1 0 -1.029379 0.005871 -0.362272 9 1 0 0.484023 0.901452 -0.402916 10 1 0 0.497401 -0.865706 -0.420500 11 1 0 -0.533064 -0.888338 1.889662 12 1 0 -0.546201 0.862590 1.907050 13 6 0 2.205509 -1.254406 1.863769 14 1 0 1.645338 -2.157171 2.110894 15 1 0 2.450388 -1.279575 0.798533 16 1 0 3.140343 -1.264174 2.424825 17 17 0 1.095401 -0.021470 4.025539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533482 0.000000 3 C 2.588149 1.536000 0.000000 4 C 3.151094 2.552768 1.524155 0.000000 5 H 2.881143 2.855273 2.156460 1.093310 0.000000 6 H 3.442522 2.767271 2.171324 1.090801 1.772169 7 H 4.166045 3.495060 2.166077 1.090319 1.766666 8 H 1.092001 2.160165 3.514700 4.124018 3.886989 9 H 1.091812 2.192556 2.884415 2.878499 2.339156 10 H 1.091812 2.192555 2.884377 3.570258 3.172397 11 H 2.158050 1.092743 2.144637 3.472145 3.846737 12 H 2.158022 1.092738 2.144617 2.763198 3.201010 13 C 3.151248 2.552739 1.524156 2.524612 2.785272 14 H 3.442834 2.767260 2.171321 3.476804 3.789699 15 H 2.881249 2.855190 2.156458 2.785320 2.599427 16 H 4.166138 3.495050 2.166088 2.760273 3.121157 17 Cl 4.170629 2.719525 1.870477 2.725027 3.719198 6 7 8 9 10 6 H 0.000000 7 H 1.769471 0.000000 8 H 4.236493 5.173696 0.000000 9 H 3.064420 3.903761 1.759007 0.000000 10 H 4.125463 4.442968 1.759004 1.767296 0.000000 11 H 3.736868 4.287431 2.473286 3.081189 2.529667 12 H 2.530833 3.731230 2.473308 2.529587 3.081168 13 C 3.476808 2.760309 4.124083 3.570588 2.878646 14 H 4.316834 3.758506 4.236675 4.125902 3.064897 15 H 3.789713 3.121303 3.886981 3.172846 2.339121 16 H 3.758512 2.547088 5.173733 4.443207 3.903817 17 Cl 2.920609 2.878893 4.875277 4.564732 4.564822 11 12 13 14 15 11 H 0.000000 12 H 1.751064 0.000000 13 C 2.763052 3.472096 0.000000 14 H 2.530675 3.736757 1.090801 0.000000 15 H 3.200721 3.846716 1.093311 1.772166 0.000000 16 H 3.731163 4.287402 1.090318 1.769474 1.766664 17 Cl 2.822292 2.822129 2.725017 2.920533 3.719192 16 17 16 H 0.000000 17 Cl 2.878956 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 2.424880 -0.447249 -0.000017 2 6 0 0.959939 -0.900588 0.000148 3 6 0 -0.070863 0.238158 0.000006 4 6 0 -0.018620 1.090687 -1.262338 5 1 0 0.925112 1.641415 -1.299695 6 1 0 -0.094019 0.473281 -2.158426 7 1 0 -0.832727 1.815874 -1.273675 8 1 0 3.078610 -1.321951 0.000148 9 1 0 2.673189 0.143779 -0.883805 10 1 0 2.673267 0.144165 0.883491 11 1 0 0.774667 -1.527503 0.875784 12 1 0 0.774588 -1.527762 -0.875280 13 6 0 -0.018756 1.090809 1.262274 14 1 0 -0.094354 0.473495 2.158408 15 1 0 0.925022 1.641452 1.299733 16 1 0 -0.832793 1.816078 1.273413 17 17 0 -1.742944 -0.600190 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8882378 1.8535285 1.7561116 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 314.6309392621 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= 1.82D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199536/Gau-591838.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000379 0.000122 0.000019 Ang= 0.05 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) = -657.462860652 A.U. after 7 cycles NFock= 7 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 -0.000005457 -0.000002016 -0.000011799 2 6 -0.000001033 0.000004583 0.000013535 3 6 0.000004943 -0.000004372 -0.000036132 4 6 0.000002648 0.000001723 0.000006825 5 1 0.000002097 0.000003440 0.000000914 6 1 -0.000000030 -0.000003680 -0.000002294 7 1 -0.000006366 -0.000001341 -0.000002961 8 1 0.000004435 0.000000142 -0.000003304 9 1 -0.000000140 -0.000003401 0.000003773 10 1 0.000000358 0.000002490 0.000002478 11 1 0.000003519 0.000004482 -0.000006990 12 1 0.000000450 -0.000002367 -0.000005758 13 6 0.000004188 -0.000001554 0.000004976 14 1 0.000000189 0.000004055 -0.000002023 15 1 0.000002372 -0.000003321 0.000000687 16 1 -0.000006069 0.000001315 -0.000002070 17 17 -0.000006104 -0.000000182 0.000040144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040144 RMS 0.000008671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040370 RMS 0.000005109 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.11D-07 DEPred=-1.66D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.71D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 Eigenvalues --- 0.00257 0.00351 0.00386 0.00491 0.03194 Eigenvalues --- 0.03511 0.04713 0.05242 0.05505 0.05542 Eigenvalues --- 0.05580 0.05680 0.05689 0.07113 0.07178 Eigenvalues --- 0.08669 0.12292 0.13683 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16083 Eigenvalues --- 0.16212 0.16280 0.18971 0.19440 0.22054 Eigenvalues --- 0.28643 0.28833 0.29576 0.31212 0.33934 Eigenvalues --- 0.34089 0.34111 0.34140 0.34190 0.34232 Eigenvalues --- 0.34306 0.34330 0.34374 0.34383 0.34663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.09860445D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09844 -0.12654 0.02017 0.00699 0.00094 Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 0.00001 0.00001 0.00002 0.00003 2.89789 R2 2.06358 -0.00000 0.00001 -0.00002 -0.00001 2.06358 R3 2.06323 -0.00001 0.00001 -0.00003 -0.00001 2.06321 R4 2.06323 -0.00000 0.00001 -0.00002 -0.00001 2.06321 R5 2.90262 0.00000 -0.00002 0.00001 -0.00002 2.90260 R6 2.06498 -0.00001 0.00001 -0.00004 -0.00002 2.06496 R7 2.06497 -0.00000 0.00001 -0.00002 -0.00001 2.06496 R8 2.88023 -0.00000 -0.00002 -0.00001 -0.00003 2.88021 R9 2.88024 0.00000 -0.00002 0.00000 -0.00002 2.88022 R10 3.53469 0.00004 0.00006 0.00026 0.00032 3.53501 R11 2.06606 0.00000 0.00002 -0.00001 0.00001 2.06607 R12 2.06132 -0.00000 0.00001 -0.00002 -0.00001 2.06130 R13 2.06040 -0.00001 0.00001 -0.00003 -0.00002 2.06038 R14 2.06132 -0.00000 0.00001 -0.00003 -0.00001 2.06130 R15 2.06606 0.00000 0.00002 -0.00001 0.00001 2.06607 R16 2.06040 -0.00001 0.00001 -0.00003 -0.00002 2.06038 A1 1.91250 0.00001 -0.00001 0.00005 0.00004 1.91254 A2 1.95776 -0.00000 -0.00001 -0.00004 -0.00005 1.95772 A3 1.95776 -0.00000 0.00001 -0.00002 -0.00001 1.95775 A4 1.87295 -0.00000 0.00001 0.00000 0.00001 1.87296 A5 1.87295 -0.00000 0.00000 0.00000 0.00000 1.87295 A6 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A7 2.00637 0.00000 -0.00003 0.00001 -0.00001 2.00636 A8 1.90886 -0.00000 0.00001 -0.00004 -0.00003 1.90883 A9 1.90883 -0.00000 -0.00000 -0.00003 -0.00003 1.90880 A10 1.88770 0.00000 0.00000 0.00001 0.00001 1.88771 A11 1.88767 0.00000 -0.00000 0.00004 0.00004 1.88771 A12 1.85868 0.00000 0.00001 0.00001 0.00002 1.85871 A13 1.97334 -0.00000 0.00002 -0.00001 0.00001 1.97335 A14 1.97330 0.00000 0.00002 0.00003 0.00004 1.97334 A15 1.84173 0.00000 -0.00002 0.00001 -0.00001 1.84172 A16 1.95178 0.00000 0.00002 0.00000 0.00003 1.95181 A17 1.85597 -0.00000 -0.00002 -0.00002 -0.00004 1.85593 A18 1.85596 -0.00000 -0.00003 -0.00001 -0.00004 1.85592 A19 1.91733 0.00001 -0.00001 0.00004 0.00003 1.91736 A20 1.94058 -0.00000 -0.00000 -0.00001 -0.00001 1.94058 A21 1.93376 -0.00000 0.00000 -0.00000 -0.00000 1.93376 A22 1.89306 -0.00000 -0.00000 -0.00002 -0.00002 1.89303 A23 1.88507 -0.00000 0.00000 -0.00002 -0.00001 1.88506 A24 1.89263 0.00000 0.00001 0.00001 0.00002 1.89265 A25 1.94058 -0.00000 -0.00001 -0.00001 -0.00001 1.94056 A26 1.91733 0.00001 -0.00001 0.00005 0.00004 1.91737 A27 1.93378 -0.00000 -0.00000 -0.00000 -0.00001 1.93377 A28 1.89305 -0.00000 0.00000 -0.00002 -0.00002 1.89303 A29 1.89264 0.00000 0.00001 0.00000 0.00002 1.89265 A30 1.88506 -0.00000 0.00000 -0.00002 -0.00002 1.88505 D1 3.14155 -0.00000 -0.00007 -0.00001 -0.00008 3.14147 D2 1.01457 -0.00000 -0.00007 0.00001 -0.00006 1.01451 D3 -1.01472 0.00000 -0.00009 0.00003 -0.00006 -1.01477 D4 -1.06334 0.00000 -0.00007 0.00000 -0.00007 -1.06341 D5 3.09287 0.00000 -0.00007 0.00002 -0.00005 3.09282 D6 1.06358 0.00000 -0.00009 0.00005 -0.00005 1.06354 D7 1.06325 -0.00000 -0.00007 -0.00003 -0.00011 1.06315 D8 -1.06372 -0.00000 -0.00007 -0.00002 -0.00009 -1.06381 D9 -3.09301 0.00000 -0.00009 0.00001 -0.00008 -3.09309 D10 1.11993 0.00000 0.00004 0.00004 0.00008 1.12001 D11 -1.12027 0.00000 -0.00003 0.00002 -0.00000 -1.12028 D12 3.14144 0.00000 0.00002 0.00001 0.00003 3.14147 D13 -3.02486 -0.00000 0.00005 -0.00000 0.00004 -3.02482 D14 1.01812 -0.00000 -0.00002 -0.00002 -0.00005 1.01808 D15 -1.00335 -0.00000 0.00002 -0.00003 -0.00001 -1.00336 D16 -1.01841 0.00000 0.00006 0.00003 0.00009 -1.01832 D17 3.02458 0.00000 -0.00001 0.00001 0.00001 3.02459 D18 1.00310 0.00000 0.00004 0.00001 0.00004 1.00314 D19 -1.16842 -0.00000 -0.00007 -0.00003 -0.00010 -1.16852 D20 0.92726 -0.00000 -0.00008 -0.00004 -0.00012 0.92714 D21 3.03336 -0.00000 -0.00007 -0.00003 -0.00010 3.03325 D22 1.08289 0.00000 -0.00001 -0.00000 -0.00001 1.08288 D23 -3.10462 0.00000 -0.00002 -0.00001 -0.00003 -3.10464 D24 -0.99852 0.00000 -0.00001 -0.00000 -0.00001 -0.99854 D25 3.10175 -0.00000 -0.00005 -0.00003 -0.00007 3.10167 D26 -1.08576 -0.00000 -0.00005 -0.00004 -0.00009 -1.08585 D27 1.02034 -0.00000 -0.00004 -0.00003 -0.00007 1.02026 D28 -0.92734 -0.00000 -0.00000 0.00005 0.00005 -0.92730 D29 1.16833 -0.00000 -0.00001 0.00005 0.00004 1.16837 D30 -3.03345 -0.00000 -0.00001 0.00005 0.00004 -3.03341 D31 3.10452 -0.00000 -0.00007 0.00004 -0.00003 3.10449 D32 -1.08300 -0.00000 -0.00007 0.00004 -0.00004 -1.08304 D33 0.99841 0.00000 -0.00008 0.00004 -0.00004 0.99838 D34 1.08565 0.00000 -0.00004 0.00007 0.00003 1.08568 D35 -3.10187 0.00000 -0.00004 0.00007 0.00003 -3.10184 D36 -1.02045 0.00000 -0.00005 0.00007 0.00003 -1.02043 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-7.977551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5242 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5242 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8705 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0933 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0908 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5784 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1716 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1715 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3122 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3121 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9565 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.3695 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.3676 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.157 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1558 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.4947 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0638 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0617 -DE/DX = 0.0 ! ! A15 A(2,3,17) 105.5234 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.8287 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.3392 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.3385 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8551 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1873 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7964 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4641 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0065 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4398 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.187 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.8548 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7972 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4638 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4401 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0062 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9974 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 58.1306 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -58.1389 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.925 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 177.2082 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 60.9387 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.92 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -60.9467 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -177.2163 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.167 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -64.1868 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 179.991 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -173.3119 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) 58.3342 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -57.488 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -58.3507 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) 173.2955 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 57.4733 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.9454 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 53.1282 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 173.7985 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 62.0449 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.8815 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -57.2112 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 177.717 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -62.2093 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 58.461 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -53.1328 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 66.9401 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -173.8038 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.8758 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -62.0513 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 57.2048 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 62.2033 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -177.7238 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -58.4677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000285 0.010049 0.001377 2 6 0 0.003763 -0.005184 1.534780 3 6 0 1.397771 -0.001110 2.179776 4 6 0 2.186733 1.270015 1.888524 5 1 0 2.431156 1.319656 0.824043 6 1 0 1.613199 2.159337 2.153128 7 1 0 3.121345 1.282720 2.449892 8 1 0 -1.029379 0.005871 -0.362272 9 1 0 0.484023 0.901452 -0.402916 10 1 0 0.497401 -0.865706 -0.420500 11 1 0 -0.533064 -0.888338 1.889662 12 1 0 -0.546201 0.862590 1.907050 13 6 0 2.205509 -1.254406 1.863769 14 1 0 1.645338 -2.157171 2.110894 15 1 0 2.450388 -1.279575 0.798533 16 1 0 3.140343 -1.264174 2.424825 17 17 0 1.095401 -0.021470 4.025539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533482 0.000000 3 C 2.588149 1.536000 0.000000 4 C 3.151094 2.552768 1.524155 0.000000 5 H 2.881143 2.855273 2.156460 1.093310 0.000000 6 H 3.442522 2.767271 2.171324 1.090801 1.772169 7 H 4.166045 3.495060 2.166077 1.090319 1.766666 8 H 1.092001 2.160165 3.514700 4.124018 3.886989 9 H 1.091812 2.192556 2.884415 2.878499 2.339156 10 H 1.091812 2.192555 2.884377 3.570258 3.172397 11 H 2.158050 1.092743 2.144637 3.472145 3.846737 12 H 2.158022 1.092738 2.144617 2.763198 3.201010 13 C 3.151248 2.552739 1.524156 2.524612 2.785272 14 H 3.442834 2.767260 2.171321 3.476804 3.789699 15 H 2.881249 2.855190 2.156458 2.785320 2.599427 16 H 4.166138 3.495050 2.166088 2.760273 3.121157 17 Cl 4.170629 2.719525 1.870477 2.725027 3.719198 6 7 8 9 10 6 H 0.000000 7 H 1.769471 0.000000 8 H 4.236493 5.173696 0.000000 9 H 3.064420 3.903761 1.759007 0.000000 10 H 4.125463 4.442968 1.759004 1.767296 0.000000 11 H 3.736868 4.287431 2.473286 3.081189 2.529667 12 H 2.530833 3.731230 2.473308 2.529587 3.081168 13 C 3.476808 2.760309 4.124083 3.570588 2.878646 14 H 4.316834 3.758506 4.236675 4.125902 3.064897 15 H 3.789713 3.121303 3.886981 3.172846 2.339121 16 H 3.758512 2.547088 5.173733 4.443207 3.903817 17 Cl 2.920609 2.878893 4.875277 4.564732 4.564822 11 12 13 14 15 11 H 0.000000 12 H 1.751064 0.000000 13 C 2.763052 3.472096 0.000000 14 H 2.530675 3.736757 1.090801 0.000000 15 H 3.200721 3.846716 1.093311 1.772166 0.000000 16 H 3.731163 4.287402 1.090318 1.769474 1.766664 17 Cl 2.822292 2.822129 2.725017 2.920533 3.719192 16 17 16 H 0.000000 17 Cl 2.878956 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 2.424880 -0.447249 -0.000017 2 6 0 0.959939 -0.900588 0.000148 3 6 0 -0.070863 0.238158 0.000006 4 6 0 -0.018620 1.090687 -1.262338 5 1 0 0.925112 1.641415 -1.299695 6 1 0 -0.094019 0.473281 -2.158426 7 1 0 -0.832727 1.815874 -1.273675 8 1 0 3.078610 -1.321951 0.000148 9 1 0 2.673189 0.143779 -0.883805 10 1 0 2.673267 0.144165 0.883491 11 1 0 0.774667 -1.527503 0.875784 12 1 0 0.774588 -1.527762 -0.875280 13 6 0 -0.018756 1.090809 1.262274 14 1 0 -0.094354 0.473495 2.158408 15 1 0 0.925022 1.641452 1.299733 16 1 0 -0.832793 1.816078 1.273413 17 17 0 -1.742944 -0.600190 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8882378 1.8535285 1.7561116 ********************************************************************** 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 -- -101.52406 -10.24617 -10.17945 -10.17264 -10.17264 Alpha occ. eigenvalues -- -10.17081 -9.43875 -7.20269 -7.19378 -7.19378 Alpha occ. eigenvalues -- -0.86800 -0.77816 -0.74243 -0.70666 -0.64838 Alpha occ. eigenvalues -- -0.54883 -0.47931 -0.47296 -0.45669 -0.42828 Alpha occ. eigenvalues -- -0.40493 -0.39804 -0.39621 -0.37076 -0.34724 Alpha occ. eigenvalues -- -0.34687 -0.34522 -0.29195 -0.29117 Alpha virt. eigenvalues -- -0.00406 -0.00046 0.02096 0.02431 0.02662 Alpha virt. eigenvalues -- 0.04906 0.05300 0.05723 0.06109 0.06226 Alpha virt. eigenvalues -- 0.07382 0.08982 0.09382 0.09393 0.10115 Alpha virt. eigenvalues -- 0.11044 0.11118 0.12699 0.13121 0.13570 Alpha virt. eigenvalues -- 0.15344 0.15608 0.17353 0.17444 0.18832 Alpha virt. eigenvalues -- 0.19033 0.20043 0.20523 0.21413 0.21787 Alpha virt. eigenvalues -- 0.22472 0.22964 0.24751 0.25394 0.25412 Alpha virt. eigenvalues -- 0.25688 0.27054 0.29025 0.30807 0.36017 Alpha virt. eigenvalues -- 0.37364 0.38676 0.39505 0.42002 0.43207 Alpha virt. eigenvalues -- 0.43375 0.43775 0.44794 0.44819 0.47015 Alpha virt. eigenvalues -- 0.48533 0.49843 0.50341 0.52195 0.52315 Alpha virt. eigenvalues -- 0.53240 0.53624 0.55966 0.57489 0.57774 Alpha virt. eigenvalues -- 0.59483 0.59650 0.60338 0.62865 0.63219 Alpha virt. eigenvalues -- 0.65581 0.65899 0.66361 0.66476 0.70558 Alpha virt. eigenvalues -- 0.72629 0.74660 0.75742 0.75996 0.78275 Alpha virt. eigenvalues -- 0.78692 0.81579 0.86047 0.90402 0.90946 Alpha virt. eigenvalues -- 0.93519 0.94362 0.97685 1.00076 1.05008 Alpha virt. eigenvalues -- 1.05849 1.06566 1.08708 1.14091 1.15534 Alpha virt. eigenvalues -- 1.17770 1.19001 1.21752 1.22318 1.22825 Alpha virt. eigenvalues -- 1.25278 1.27499 1.29946 1.33540 1.33873 Alpha virt. eigenvalues -- 1.38518 1.43669 1.44021 1.47708 1.48433 Alpha virt. eigenvalues -- 1.48713 1.50244 1.54174 1.70931 1.74111 Alpha virt. eigenvalues -- 1.76843 1.80277 1.81534 1.85139 1.86012 Alpha virt. eigenvalues -- 1.88817 1.94111 1.95319 2.03751 2.12910 Alpha virt. eigenvalues -- 2.16661 2.18969 2.19532 2.22884 2.23949 Alpha virt. eigenvalues -- 2.26273 2.29163 2.29730 2.31131 2.32096 Alpha virt. eigenvalues -- 2.35088 2.35412 2.37906 2.38000 2.39591 Alpha virt. eigenvalues -- 2.40748 2.41722 2.42518 2.45167 2.45231 Alpha virt. eigenvalues -- 2.47851 2.51077 2.52864 2.58283 2.59011 Alpha virt. eigenvalues -- 2.63342 2.68439 2.69130 2.69830 2.71951 Alpha virt. eigenvalues -- 2.73063 2.77132 2.82367 2.84340 2.84661 Alpha virt. eigenvalues -- 2.87432 2.90330 2.97852 3.15355 3.15400 Alpha virt. eigenvalues -- 3.17387 3.21329 3.23333 3.24829 3.25357 Alpha virt. eigenvalues -- 3.32233 3.35157 3.38108 3.39605 3.43201 Alpha virt. eigenvalues -- 3.46337 3.52468 3.54524 3.55346 3.56914 Alpha virt. eigenvalues -- 3.56988 3.59942 3.65306 3.65590 3.67742 Alpha virt. eigenvalues -- 3.70051 3.73630 3.76340 3.78847 3.84489 Alpha virt. eigenvalues -- 3.86928 4.05134 4.19320 4.21439 4.23830 Alpha virt. eigenvalues -- 4.25727 4.27565 4.28122 4.28526 4.42648 Alpha virt. eigenvalues -- 4.50022 4.52981 9.88020 23.67379 23.91595 Alpha virt. eigenvalues -- 24.00133 24.02405 24.02888 26.07008 26.07519 Alpha virt. eigenvalues -- 27.34220 215.87908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219379 0.004845 0.197942 -0.051375 -0.009266 -0.004067 2 C 0.004845 5.811986 -0.859288 0.130968 0.015991 -0.004568 3 C 0.197942 -0.859288 7.413021 -0.181446 -0.103029 -0.007608 4 C -0.051375 0.130968 -0.181446 5.288666 0.438948 0.394380 5 H -0.009266 0.015991 -0.103029 0.438948 0.564143 -0.028905 6 H -0.004067 -0.004568 -0.007608 0.394380 -0.028905 0.534827 7 H 0.002172 0.018135 -0.017100 0.402271 -0.027404 -0.025199 8 H 0.418531 -0.053158 0.011049 0.002402 0.000224 -0.000097 9 H 0.425331 -0.049520 0.009916 -0.003910 -0.001370 -0.000048 10 H 0.425330 -0.049542 0.009963 -0.004943 -0.000436 0.000078 11 H -0.032813 0.399769 0.007666 0.011740 -0.000155 -0.000074 12 H -0.032806 0.399743 0.007729 -0.015470 0.000112 0.000861 13 C -0.051311 0.130839 -0.181194 -0.026347 -0.006660 0.015443 14 H -0.004062 -0.004584 -0.007597 0.015452 0.000149 -0.000357 15 H -0.009265 0.015988 -0.103008 -0.006665 0.000786 0.000149 16 H 0.002170 0.018140 -0.017121 -0.009811 0.000816 -0.000059 17 Cl -0.067209 0.400551 -1.092523 0.216991 0.029871 -0.006981 7 8 9 10 11 12 1 C 0.002172 0.418531 0.425331 0.425330 -0.032813 -0.032806 2 C 0.018135 -0.053158 -0.049520 -0.049542 0.399769 0.399743 3 C -0.017100 0.011049 0.009916 0.009963 0.007666 0.007729 4 C 0.402271 0.002402 -0.003910 -0.004943 0.011740 -0.015470 5 H -0.027404 0.000224 -0.001370 -0.000436 -0.000155 0.000112 6 H -0.025199 -0.000097 -0.000048 0.000078 -0.000074 0.000861 7 H 0.532751 0.000014 0.000018 -0.000062 -0.000243 -0.000179 8 H 0.000014 0.559648 -0.028292 -0.028293 -0.005375 -0.005375 9 H 0.000018 -0.028292 0.571764 -0.036214 0.006669 -0.006650 10 H -0.000062 -0.028293 -0.036214 0.571770 -0.006649 0.006669 11 H -0.000243 -0.005375 0.006669 -0.006649 0.561431 -0.034123 12 H -0.000179 -0.005375 -0.006650 0.006669 -0.034123 0.561419 13 C -0.009816 0.002403 -0.004934 -0.003924 -0.015457 0.011732 14 H -0.000059 -0.000097 0.000078 -0.000048 0.000862 -0.000074 15 H 0.000816 0.000224 -0.000436 -0.001366 0.000112 -0.000155 16 H 0.001550 0.000014 -0.000062 0.000018 -0.000179 -0.000244 17 Cl -0.011277 -0.000534 -0.000746 -0.000749 -0.013194 -0.013216 13 14 15 16 17 1 C -0.051311 -0.004062 -0.009265 0.002170 -0.067209 2 C 0.130839 -0.004584 0.015988 0.018140 0.400551 3 C -0.181194 -0.007597 -0.103008 -0.017121 -1.092523 4 C -0.026347 0.015452 -0.006665 -0.009811 0.216991 5 H -0.006660 0.000149 0.000786 0.000816 0.029871 6 H 0.015443 -0.000357 0.000149 -0.000059 -0.006981 7 H -0.009816 -0.000059 0.000816 0.001550 -0.011277 8 H 0.002403 -0.000097 0.000224 0.000014 -0.000534 9 H -0.004934 0.000078 -0.000436 -0.000062 -0.000746 10 H -0.003924 -0.000048 -0.001366 0.000018 -0.000749 11 H -0.015457 0.000862 0.000112 -0.000179 -0.013194 12 H 0.011732 -0.000074 -0.000155 -0.000244 -0.013216 13 C 5.288519 0.394374 0.438930 0.402281 0.216930 14 H 0.394374 0.534826 -0.028904 -0.025199 -0.006984 15 H 0.438930 -0.028904 0.564149 -0.027405 0.029873 16 H 0.402281 -0.025199 -0.027405 0.532757 -0.011273 17 Cl 0.216930 -0.006984 0.029873 -0.011273 17.667205 Mulliken charges: 1 1 C -0.433527 2 C -0.326296 3 C 0.912628 4 C -0.601849 5 H 0.126184 6 H 0.132223 7 H 0.133611 8 H 0.126712 9 H 0.118406 10 H 0.118399 11 H 0.120014 12 H 0.120028 13 C -0.601808 14 H 0.132223 15 H 0.126178 16 H 0.133604 17 Cl -0.336733 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070009 2 C -0.086253 3 C 0.912628 4 C -0.209831 13 C -0.209802 17 Cl -0.336733 Electronic spatial extent (au): = 836.2281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3123 Y= 1.0279 Z= 0.0000 Tot= 2.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0271 YY= -46.5503 ZZ= -46.2816 XY= -1.6705 XZ= -0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4075 YY= 1.0694 ZZ= 1.3381 XY= -1.6705 XZ= -0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9537 YYY= -1.0501 ZZZ= -0.0001 XYY= -0.8910 XXY= -0.0787 XXZ= 0.0001 XZZ= -0.9994 YZZ= -0.8705 YYZ= -0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.5964 YYYY= -278.0143 ZZZZ= -238.7293 XXXY= 3.7216 XXXZ= 0.0015 YYYX= -2.0493 YYYZ= -0.0000 ZZZX= -0.0014 ZZZY= -0.0005 XXYY= -145.4163 XXZZ= -148.8651 YYZZ= -86.9755 XXYZ= -0.0004 YYXZ= 0.0013 ZZXY= 0.8396 N-N= 3.146309392621D+02 E-N=-2.179538344394D+03 KE= 6.553627591143D+02 B after Tr= -0.000820 0.000483 0.003894 Rot= 0.999999 -0.000789 -0.000197 -0.000605 Ang= -0.12 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=1.53348214 B2=1.53599999 B3=1.52415467 B4=1.09331004 B5=1.09080143 B6=1.09031907 B7=1.09200119 B8=1.09181246 B9=1.09181175 B10=1.0927425 B11=1.09273763 B12=1.52415574 B13=1.09080106 B14=1.09331072 B15=1.0903184 B16=1.8704766 A1=114.95648081 A2=113.06381951 A3=109.85512125 A4=111.18732199 A5=110.79635499 A6=109.57835976 A7=112.17157587 A8=112.1715144 A9=109.36953444 A10=109.367642 A11=111.828662 A12=111.18702283 A13=109.85484155 A14=110.7971802 A15=106.33916208 D1=64.1670195 D2=-66.94543192 D3=53.12822141 D4=173.79851171 D5=179.99736431 D6=-60.92503387 D7=60.92001472 D8=58.13060321 D9=-58.13890846 D10=62.04488966 D11=177.87579227 D12=-62.05130225 D13=57.20477882 D14=177.71703151 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 C\\0 ,1\C,0.0002845993,0.0100492843,0.0013774537\C,0.0037628563,-0.00518359 02,1.5347799841\C,1.3977712286,-0.0011096775,2.1797761256\C,2.18673288 73,1.2700154482,1.8885238958\H,2.4311562547,1.3196556239,0.8240428411\ H,1.6131993767,2.1593365066,2.1531276226\H,3.1213451576,1.2827204707,2 .449892004\H,-1.0293793933,0.0058706567,-0.3622723838\H,0.4840229047,0 .9014519526,-0.402915723\H,0.4974011536,-0.8657061969,-0.4204997275\H, -0.5330642442,-0.8883380536,1.8896616967\H,-0.5462006359,0.8625900063, 1.9070496086\C,2.2055085456,-1.2544056779,1.8637693684\H,1.6453379236, -2.157170877,2.1108944881\H,2.4503880339,-1.2795752117,0.7985328425\H, 3.1403431449,-1.2641736159,2.4248246897\Cl,1.0954006165,-0.0214697907, 4.025538889\\Version=ES64L-G16RevC.01\State=1-A\HF=-657.4628607\RMSD=3 .759e-09\RMSF=8.671e-06\Dipole=0.1151313,0.0105683,-0.9888111\Quadrupo le=1.2719322,0.9944948,-2.266427,-0.0007264,0.2868188,0.0341718\PG=C01 [X(C5H11Cl1)]\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 15 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 15 minutes 11.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 17:03:29 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-1704971/199536/Gau-591838.chk" ---------------------- C5H11Cl Conformation C ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0002845993,0.0100492843,0.0013774537 C,0,0.0037628563,-0.0051835902,1.5347799841 C,0,1.3977712286,-0.0011096775,2.1797761256 C,0,2.1867328873,1.2700154482,1.8885238958 H,0,2.4311562547,1.3196556239,0.8240428411 H,0,1.6131993767,2.1593365066,2.1531276226 H,0,3.1213451576,1.2827204707,2.449892004 H,0,-1.0293793933,0.0058706567,-0.3622723838 H,0,0.4840229047,0.9014519526,-0.402915723 H,0,0.4974011536,-0.8657061969,-0.4204997275 H,0,-0.5330642442,-0.8883380536,1.8896616967 H,0,-0.5462006359,0.8625900063,1.9070496086 C,0,2.2055085456,-1.2544056779,1.8637693684 H,0,1.6453379236,-2.157170877,2.1108944881 H,0,2.4503880339,-1.2795752117,0.7985328425 H,0,3.1403431449,-1.2641736159,2.4248246897 Cl,0,1.0954006165,-0.0214697907,4.025538889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.536 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5242 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.5242 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.8705 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.5784 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 112.1716 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 112.1715 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.3122 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.3121 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.0632 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9565 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.3695 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.3676 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.157 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.1558 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.4947 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.0638 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 113.0617 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 105.5234 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 111.8287 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 106.3392 calculate D2E/DX2 analytically ! ! A18 A(13,3,17) 106.3385 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.8551 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.1873 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.7964 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.4641 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.0065 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.4398 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 111.187 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 109.8548 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 110.7972 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.4638 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.4401 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 108.0062 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 179.9974 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,11) 58.1306 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -58.1389 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -60.925 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,11) 177.2082 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) 60.9387 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 60.92 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,11) -60.9467 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,12) -177.2163 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 64.167 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -64.1868 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 179.991 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) -173.3119 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,13) 58.3342 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,17) -57.488 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -58.3507 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,13) 173.2955 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,17) 57.4733 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -66.9454 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 53.1282 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 173.7985 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 62.0449 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -177.8815 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,7) -57.2112 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 177.717 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,6) -62.2093 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,7) 58.461 calculate D2E/DX2 analytically ! ! D28 D(2,3,13,14) -53.1328 calculate D2E/DX2 analytically ! ! D29 D(2,3,13,15) 66.9401 calculate D2E/DX2 analytically ! ! D30 D(2,3,13,16) -173.8038 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,14) 177.8758 calculate D2E/DX2 analytically ! ! D32 D(4,3,13,15) -62.0513 calculate D2E/DX2 analytically ! ! D33 D(4,3,13,16) 57.2048 calculate D2E/DX2 analytically ! ! D34 D(17,3,13,14) 62.2033 calculate D2E/DX2 analytically ! ! D35 D(17,3,13,15) -177.7238 calculate D2E/DX2 analytically ! ! D36 D(17,3,13,16) -58.4677 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 0.000285 0.010049 0.001377 2 6 0 0.003763 -0.005184 1.534780 3 6 0 1.397771 -0.001110 2.179776 4 6 0 2.186733 1.270015 1.888524 5 1 0 2.431156 1.319656 0.824043 6 1 0 1.613199 2.159337 2.153128 7 1 0 3.121345 1.282720 2.449892 8 1 0 -1.029379 0.005871 -0.362272 9 1 0 0.484023 0.901452 -0.402916 10 1 0 0.497401 -0.865706 -0.420500 11 1 0 -0.533064 -0.888338 1.889662 12 1 0 -0.546201 0.862590 1.907050 13 6 0 2.205509 -1.254406 1.863769 14 1 0 1.645338 -2.157171 2.110894 15 1 0 2.450388 -1.279575 0.798533 16 1 0 3.140343 -1.264174 2.424825 17 17 0 1.095401 -0.021470 4.025539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533482 0.000000 3 C 2.588149 1.536000 0.000000 4 C 3.151094 2.552768 1.524155 0.000000 5 H 2.881143 2.855273 2.156460 1.093310 0.000000 6 H 3.442522 2.767271 2.171324 1.090801 1.772169 7 H 4.166045 3.495060 2.166077 1.090319 1.766666 8 H 1.092001 2.160165 3.514700 4.124018 3.886989 9 H 1.091812 2.192556 2.884415 2.878499 2.339156 10 H 1.091812 2.192555 2.884377 3.570258 3.172397 11 H 2.158050 1.092743 2.144637 3.472145 3.846737 12 H 2.158022 1.092738 2.144617 2.763198 3.201010 13 C 3.151248 2.552739 1.524156 2.524612 2.785272 14 H 3.442834 2.767260 2.171321 3.476804 3.789699 15 H 2.881249 2.855190 2.156458 2.785320 2.599427 16 H 4.166138 3.495050 2.166088 2.760273 3.121157 17 Cl 4.170629 2.719525 1.870477 2.725027 3.719198 6 7 8 9 10 6 H 0.000000 7 H 1.769471 0.000000 8 H 4.236493 5.173696 0.000000 9 H 3.064420 3.903761 1.759007 0.000000 10 H 4.125463 4.442968 1.759004 1.767296 0.000000 11 H 3.736868 4.287431 2.473286 3.081189 2.529667 12 H 2.530833 3.731230 2.473308 2.529587 3.081168 13 C 3.476808 2.760309 4.124083 3.570588 2.878646 14 H 4.316834 3.758506 4.236675 4.125902 3.064897 15 H 3.789713 3.121303 3.886981 3.172846 2.339121 16 H 3.758512 2.547088 5.173733 4.443207 3.903817 17 Cl 2.920609 2.878893 4.875277 4.564732 4.564822 11 12 13 14 15 11 H 0.000000 12 H 1.751064 0.000000 13 C 2.763052 3.472096 0.000000 14 H 2.530675 3.736757 1.090801 0.000000 15 H 3.200721 3.846716 1.093311 1.772166 0.000000 16 H 3.731163 4.287402 1.090318 1.769474 1.766664 17 Cl 2.822292 2.822129 2.725017 2.920533 3.719192 16 17 16 H 0.000000 17 Cl 2.878956 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 2.424880 -0.447249 -0.000017 2 6 0 0.959939 -0.900588 0.000148 3 6 0 -0.070863 0.238158 0.000006 4 6 0 -0.018620 1.090687 -1.262338 5 1 0 0.925112 1.641415 -1.299695 6 1 0 -0.094019 0.473281 -2.158426 7 1 0 -0.832727 1.815874 -1.273675 8 1 0 3.078610 -1.321951 0.000148 9 1 0 2.673189 0.143779 -0.883805 10 1 0 2.673267 0.144165 0.883491 11 1 0 0.774667 -1.527503 0.875784 12 1 0 0.774588 -1.527762 -0.875280 13 6 0 -0.018756 1.090809 1.262274 14 1 0 -0.094354 0.473495 2.158408 15 1 0 0.925022 1.641452 1.299733 16 1 0 -0.832793 1.816078 1.273413 17 17 0 -1.742944 -0.600190 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8882378 1.8535285 1.7561116 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 314.6309392621 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= 1.82D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199536/Gau-591838.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) = -657.462860652 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -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 0.71099989D+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= 6.19D+01 2.96D+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= 8.60D+00 6.34D-01. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 2.65D-01 7.23D-02. 51 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 6.51D-04 3.32D-03. 51 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 1.79D-06 1.58D-04. 28 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 2.19D-09 5.93D-06. 7 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 1.64D-12 1.93D-07. 2 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 1.17D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 292 with 54 vectors. Isotropic polarizability for W= 0.000000 76.56 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 -- -101.52406 -10.24617 -10.17945 -10.17264 -10.17264 Alpha occ. eigenvalues -- -10.17081 -9.43875 -7.20269 -7.19378 -7.19378 Alpha occ. eigenvalues -- -0.86800 -0.77816 -0.74243 -0.70666 -0.64838 Alpha occ. eigenvalues -- -0.54883 -0.47931 -0.47296 -0.45669 -0.42828 Alpha occ. eigenvalues -- -0.40493 -0.39804 -0.39621 -0.37076 -0.34724 Alpha occ. eigenvalues -- -0.34687 -0.34522 -0.29195 -0.29117 Alpha virt. eigenvalues -- -0.00406 -0.00046 0.02096 0.02431 0.02662 Alpha virt. eigenvalues -- 0.04906 0.05300 0.05723 0.06109 0.06226 Alpha virt. eigenvalues -- 0.07382 0.08982 0.09382 0.09393 0.10115 Alpha virt. eigenvalues -- 0.11044 0.11118 0.12699 0.13121 0.13570 Alpha virt. eigenvalues -- 0.15344 0.15608 0.17353 0.17444 0.18832 Alpha virt. eigenvalues -- 0.19033 0.20043 0.20523 0.21413 0.21787 Alpha virt. eigenvalues -- 0.22472 0.22964 0.24751 0.25394 0.25412 Alpha virt. eigenvalues -- 0.25688 0.27054 0.29025 0.30807 0.36017 Alpha virt. eigenvalues -- 0.37364 0.38676 0.39505 0.42002 0.43207 Alpha virt. eigenvalues -- 0.43375 0.43775 0.44794 0.44819 0.47015 Alpha virt. eigenvalues -- 0.48533 0.49843 0.50341 0.52195 0.52315 Alpha virt. eigenvalues -- 0.53240 0.53624 0.55966 0.57489 0.57774 Alpha virt. eigenvalues -- 0.59483 0.59650 0.60338 0.62865 0.63219 Alpha virt. eigenvalues -- 0.65581 0.65899 0.66361 0.66476 0.70558 Alpha virt. eigenvalues -- 0.72629 0.74660 0.75742 0.75996 0.78275 Alpha virt. eigenvalues -- 0.78692 0.81579 0.86047 0.90402 0.90946 Alpha virt. eigenvalues -- 0.93519 0.94362 0.97685 1.00076 1.05008 Alpha virt. eigenvalues -- 1.05849 1.06566 1.08708 1.14091 1.15534 Alpha virt. eigenvalues -- 1.17770 1.19001 1.21752 1.22318 1.22825 Alpha virt. eigenvalues -- 1.25278 1.27499 1.29946 1.33540 1.33873 Alpha virt. eigenvalues -- 1.38518 1.43669 1.44021 1.47708 1.48433 Alpha virt. eigenvalues -- 1.48713 1.50244 1.54174 1.70931 1.74111 Alpha virt. eigenvalues -- 1.76843 1.80277 1.81534 1.85139 1.86012 Alpha virt. eigenvalues -- 1.88817 1.94111 1.95319 2.03751 2.12910 Alpha virt. eigenvalues -- 2.16661 2.18969 2.19532 2.22884 2.23949 Alpha virt. eigenvalues -- 2.26273 2.29163 2.29730 2.31131 2.32096 Alpha virt. eigenvalues -- 2.35088 2.35412 2.37906 2.38000 2.39591 Alpha virt. eigenvalues -- 2.40748 2.41722 2.42518 2.45167 2.45231 Alpha virt. eigenvalues -- 2.47851 2.51077 2.52864 2.58283 2.59011 Alpha virt. eigenvalues -- 2.63342 2.68439 2.69130 2.69830 2.71951 Alpha virt. eigenvalues -- 2.73063 2.77132 2.82367 2.84340 2.84661 Alpha virt. eigenvalues -- 2.87432 2.90330 2.97852 3.15355 3.15400 Alpha virt. eigenvalues -- 3.17387 3.21329 3.23333 3.24829 3.25357 Alpha virt. eigenvalues -- 3.32233 3.35157 3.38108 3.39605 3.43201 Alpha virt. eigenvalues -- 3.46337 3.52468 3.54524 3.55346 3.56914 Alpha virt. eigenvalues -- 3.56988 3.59942 3.65306 3.65590 3.67742 Alpha virt. eigenvalues -- 3.70051 3.73630 3.76340 3.78847 3.84489 Alpha virt. eigenvalues -- 3.86928 4.05134 4.19320 4.21439 4.23830 Alpha virt. eigenvalues -- 4.25727 4.27565 4.28122 4.28526 4.42648 Alpha virt. eigenvalues -- 4.50022 4.52981 9.88020 23.67379 23.91595 Alpha virt. eigenvalues -- 24.00133 24.02405 24.02888 26.07008 26.07519 Alpha virt. eigenvalues -- 27.34220 215.87908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219379 0.004845 0.197942 -0.051375 -0.009266 -0.004067 2 C 0.004845 5.811986 -0.859288 0.130968 0.015991 -0.004568 3 C 0.197942 -0.859288 7.413021 -0.181445 -0.103029 -0.007608 4 C -0.051375 0.130968 -0.181445 5.288666 0.438948 0.394380 5 H -0.009266 0.015991 -0.103029 0.438948 0.564143 -0.028905 6 H -0.004067 -0.004568 -0.007608 0.394380 -0.028905 0.534827 7 H 0.002172 0.018135 -0.017100 0.402271 -0.027404 -0.025199 8 H 0.418531 -0.053158 0.011049 0.002402 0.000224 -0.000097 9 H 0.425331 -0.049520 0.009916 -0.003910 -0.001370 -0.000048 10 H 0.425330 -0.049542 0.009963 -0.004943 -0.000436 0.000078 11 H -0.032813 0.399769 0.007666 0.011740 -0.000155 -0.000074 12 H -0.032806 0.399743 0.007729 -0.015470 0.000112 0.000861 13 C -0.051311 0.130839 -0.181194 -0.026347 -0.006660 0.015443 14 H -0.004062 -0.004584 -0.007597 0.015452 0.000149 -0.000357 15 H -0.009265 0.015988 -0.103008 -0.006665 0.000786 0.000149 16 H 0.002170 0.018140 -0.017121 -0.009811 0.000816 -0.000059 17 Cl -0.067209 0.400551 -1.092523 0.216991 0.029871 -0.006981 7 8 9 10 11 12 1 C 0.002172 0.418531 0.425331 0.425330 -0.032813 -0.032806 2 C 0.018135 -0.053158 -0.049520 -0.049542 0.399769 0.399743 3 C -0.017100 0.011049 0.009916 0.009963 0.007666 0.007729 4 C 0.402271 0.002402 -0.003910 -0.004943 0.011740 -0.015470 5 H -0.027404 0.000224 -0.001370 -0.000436 -0.000155 0.000112 6 H -0.025199 -0.000097 -0.000048 0.000078 -0.000074 0.000861 7 H 0.532751 0.000014 0.000018 -0.000062 -0.000243 -0.000179 8 H 0.000014 0.559648 -0.028292 -0.028293 -0.005375 -0.005375 9 H 0.000018 -0.028292 0.571764 -0.036214 0.006669 -0.006650 10 H -0.000062 -0.028293 -0.036214 0.571770 -0.006649 0.006669 11 H -0.000243 -0.005375 0.006669 -0.006649 0.561431 -0.034123 12 H -0.000179 -0.005375 -0.006650 0.006669 -0.034123 0.561419 13 C -0.009816 0.002403 -0.004934 -0.003924 -0.015457 0.011732 14 H -0.000059 -0.000097 0.000078 -0.000048 0.000862 -0.000074 15 H 0.000816 0.000224 -0.000436 -0.001366 0.000112 -0.000155 16 H 0.001550 0.000014 -0.000062 0.000018 -0.000179 -0.000244 17 Cl -0.011277 -0.000534 -0.000746 -0.000749 -0.013194 -0.013216 13 14 15 16 17 1 C -0.051311 -0.004062 -0.009265 0.002170 -0.067209 2 C 0.130839 -0.004584 0.015988 0.018140 0.400551 3 C -0.181194 -0.007597 -0.103008 -0.017121 -1.092523 4 C -0.026347 0.015452 -0.006665 -0.009811 0.216991 5 H -0.006660 0.000149 0.000786 0.000816 0.029871 6 H 0.015443 -0.000357 0.000149 -0.000059 -0.006981 7 H -0.009816 -0.000059 0.000816 0.001550 -0.011277 8 H 0.002403 -0.000097 0.000224 0.000014 -0.000534 9 H -0.004934 0.000078 -0.000436 -0.000062 -0.000746 10 H -0.003924 -0.000048 -0.001366 0.000018 -0.000749 11 H -0.015457 0.000862 0.000112 -0.000179 -0.013194 12 H 0.011732 -0.000074 -0.000155 -0.000244 -0.013216 13 C 5.288519 0.394374 0.438930 0.402281 0.216930 14 H 0.394374 0.534826 -0.028904 -0.025199 -0.006984 15 H 0.438930 -0.028904 0.564149 -0.027405 0.029873 16 H 0.402281 -0.025199 -0.027405 0.532757 -0.011273 17 Cl 0.216930 -0.006984 0.029873 -0.011273 17.667205 Mulliken charges: 1 1 C -0.433527 2 C -0.326296 3 C 0.912628 4 C -0.601849 5 H 0.126184 6 H 0.132223 7 H 0.133611 8 H 0.126712 9 H 0.118406 10 H 0.118399 11 H 0.120014 12 H 0.120028 13 C -0.601808 14 H 0.132223 15 H 0.126178 16 H 0.133604 17 Cl -0.336733 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070009 2 C -0.086253 3 C 0.912628 4 C -0.209831 13 C -0.209802 17 Cl -0.336733 APT charges: 1 1 C 0.057935 2 C 0.036573 3 C 0.496220 4 C -0.026154 5 H -0.006855 6 H 0.001738 7 H 0.005087 8 H -0.022596 9 H -0.013494 10 H -0.013497 11 H -0.022832 12 H -0.022828 13 C -0.026151 14 H 0.001740 15 H -0.006857 16 H 0.005081 17 Cl -0.443111 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008348 2 C -0.009086 3 C 0.496220 4 C -0.026184 13 C -0.026186 17 Cl -0.443111 Electronic spatial extent (au): = 836.2281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3123 Y= 1.0279 Z= 0.0000 Tot= 2.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0271 YY= -46.5503 ZZ= -46.2816 XY= -1.6705 XZ= -0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4075 YY= 1.0694 ZZ= 1.3381 XY= -1.6705 XZ= -0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9538 YYY= -1.0501 ZZZ= -0.0001 XYY= -0.8910 XXY= -0.0787 XXZ= 0.0001 XZZ= -0.9994 YZZ= -0.8705 YYZ= -0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.5965 YYYY= -278.0143 ZZZZ= -238.7293 XXXY= 3.7216 XXXZ= 0.0015 YYYX= -2.0493 YYYZ= -0.0000 ZZZX= -0.0014 ZZZY= -0.0005 XXYY= -145.4163 XXZZ= -148.8652 YYZZ= -86.9755 XXYZ= -0.0004 YYXZ= 0.0013 ZZXY= 0.8396 N-N= 3.146309392621D+02 E-N=-2.179538342414D+03 KE= 6.553627581772D+02 Exact polarizability: 86.726 2.981 72.698 0.000 -0.000 70.248 Approx polarizability: 119.048 8.484 105.019 0.000 0.000 100.385 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 --- -2.6520 -0.0024 0.0005 0.0015 11.2374 14.8659 Low frequencies --- 97.2163 217.7889 225.6531 Diagonal vibrational polarizability: 6.2689753 2.3862083 1.3472862 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 -- 97.2161 217.7887 225.6529 Red. masses -- 1.7707 1.0605 3.5443 Frc consts -- 0.0099 0.0296 0.1063 IR Inten -- 0.1504 0.0019 1.1598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 -0.00 0.00 0.04 -0.00 0.25 -0.00 2 6 -0.00 -0.00 -0.12 0.00 -0.00 -0.03 0.08 -0.06 0.00 3 6 0.00 -0.00 -0.05 0.00 -0.00 -0.02 0.02 -0.12 0.00 4 6 -0.07 0.01 -0.05 -0.02 0.03 -0.00 0.07 -0.18 -0.03 5 1 -0.04 -0.05 -0.14 0.08 -0.16 -0.12 0.08 -0.19 -0.04 6 1 -0.20 0.02 -0.05 -0.27 0.07 -0.01 0.09 -0.23 0.01 7 1 -0.03 0.06 0.04 0.11 0.18 0.14 0.08 -0.17 -0.10 8 1 -0.00 -0.00 -0.07 0.00 0.00 0.51 0.20 0.41 -0.00 9 1 0.09 0.32 0.42 0.15 -0.36 -0.16 -0.14 0.31 0.00 10 1 -0.09 -0.32 0.42 -0.15 0.36 -0.16 -0.14 0.31 -0.00 11 1 -0.11 -0.16 -0.26 -0.03 0.00 -0.03 0.18 -0.08 0.01 12 1 0.11 0.16 -0.26 0.03 -0.00 -0.03 0.18 -0.08 -0.01 13 6 0.07 -0.01 -0.05 0.02 -0.03 -0.00 0.07 -0.18 0.03 14 1 0.20 -0.02 -0.05 0.27 -0.07 -0.01 0.08 -0.23 -0.01 15 1 0.04 0.05 -0.14 -0.08 0.16 -0.12 0.08 -0.19 0.05 16 1 0.03 -0.06 0.04 -0.11 -0.18 0.14 0.08 -0.17 0.10 17 17 -0.00 0.00 0.04 -0.00 0.00 -0.00 -0.10 0.11 0.00 4 5 6 A A A Frequencies -- 266.9015 279.0793 299.6531 Red. masses -- 1.1961 1.0428 2.5439 Frc consts -- 0.0502 0.0479 0.1346 IR Inten -- 0.1099 0.2225 0.4636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.03 -0.01 0.00 -0.00 -0.00 0.04 2 6 -0.00 0.00 -0.07 -0.02 -0.02 -0.00 -0.00 -0.00 0.12 3 6 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.04 4 6 -0.01 0.03 -0.02 0.03 0.01 0.01 -0.21 -0.01 0.02 5 1 -0.14 0.29 0.17 -0.14 0.31 0.23 -0.33 0.20 -0.07 6 1 0.33 0.04 -0.05 0.43 -0.01 -0.01 -0.17 -0.04 0.04 7 1 -0.20 -0.18 -0.16 -0.20 -0.25 -0.19 -0.38 -0.20 0.09 8 1 -0.00 0.00 0.36 -0.02 0.00 0.00 -0.00 0.00 0.08 9 1 0.14 -0.21 -0.06 -0.04 -0.00 -0.00 -0.04 -0.06 -0.01 10 1 -0.14 0.21 -0.06 -0.04 -0.00 0.00 0.04 0.06 -0.01 11 1 -0.04 -0.05 -0.12 -0.03 -0.01 0.00 0.01 0.11 0.20 12 1 0.04 0.05 -0.12 -0.03 -0.01 -0.00 -0.01 -0.11 0.20 13 6 0.00 -0.03 -0.02 0.03 0.01 -0.01 0.21 0.01 0.02 14 1 -0.33 -0.04 -0.05 0.43 -0.01 0.01 0.17 0.04 0.04 15 1 0.14 -0.29 0.17 -0.14 0.31 -0.23 0.33 -0.20 -0.07 16 1 0.20 0.18 -0.16 -0.20 -0.25 0.19 0.38 0.20 0.09 17 17 0.00 -0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.10 7 8 9 A A A Frequencies -- 331.4940 367.9680 407.4360 Red. masses -- 2.6917 4.2027 2.2183 Frc consts -- 0.1743 0.3353 0.2170 IR Inten -- 0.2936 9.4979 0.5038 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.10 0.00 -0.22 0.02 -0.00 0.00 -0.00 -0.03 2 6 0.12 0.04 0.00 -0.16 -0.01 -0.00 0.00 0.00 -0.13 3 6 0.04 0.01 -0.00 -0.03 0.06 0.00 -0.00 0.00 0.15 4 6 -0.15 -0.06 -0.05 -0.05 -0.10 -0.12 -0.00 -0.15 0.09 5 1 -0.26 0.11 -0.18 -0.06 -0.09 -0.30 -0.01 -0.15 0.01 6 1 -0.10 -0.17 0.01 -0.10 -0.30 0.02 0.02 -0.31 0.20 7 1 -0.30 -0.23 -0.07 -0.07 -0.12 -0.24 -0.02 -0.17 -0.06 8 1 0.06 -0.20 0.00 -0.15 0.08 -0.00 0.00 -0.00 0.13 9 1 0.28 -0.14 -0.00 -0.27 0.05 0.00 0.10 -0.08 -0.06 10 1 0.28 -0.14 0.00 -0.27 0.05 -0.00 -0.10 0.08 -0.06 11 1 0.11 0.04 -0.00 -0.20 0.01 0.00 0.02 -0.32 -0.36 12 1 0.11 0.04 0.00 -0.20 0.01 -0.00 -0.02 0.32 -0.36 13 6 -0.15 -0.06 0.05 -0.05 -0.10 0.12 0.00 0.15 0.09 14 1 -0.10 -0.17 -0.01 -0.10 -0.30 -0.02 -0.02 0.31 0.20 15 1 -0.26 0.11 0.18 -0.06 -0.09 0.30 0.01 0.15 0.01 16 1 -0.30 -0.23 0.07 -0.07 -0.12 0.24 0.02 0.17 -0.06 17 17 -0.00 0.09 -0.00 0.22 0.07 -0.00 -0.00 -0.00 -0.05 10 11 12 A A A Frequencies -- 412.4088 607.8838 763.6253 Red. masses -- 2.6398 2.9227 3.0004 Frc consts -- 0.2645 0.6363 1.0308 IR Inten -- 4.8948 27.1783 15.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.06 -0.01 0.00 -0.11 0.02 0.00 2 6 -0.03 0.18 0.00 0.03 -0.16 0.00 -0.06 0.20 0.00 3 6 -0.03 0.16 -0.00 0.28 0.10 0.00 0.24 0.04 0.00 4 6 0.08 -0.03 -0.13 0.02 0.08 -0.11 0.03 -0.10 0.15 5 1 0.14 -0.12 -0.16 -0.09 0.26 -0.42 -0.07 0.06 -0.06 6 1 0.16 -0.25 0.01 -0.14 0.00 -0.04 -0.10 -0.13 0.19 7 1 0.14 0.03 -0.42 -0.12 -0.08 0.06 -0.09 -0.24 0.34 8 1 -0.14 -0.16 0.00 0.21 0.19 -0.00 -0.38 -0.18 -0.00 9 1 0.18 -0.07 -0.00 -0.25 0.08 0.01 0.07 -0.07 -0.01 10 1 0.18 -0.07 0.00 -0.25 0.08 -0.01 0.07 -0.07 0.01 11 1 -0.06 0.19 -0.01 -0.05 -0.12 0.01 -0.08 0.21 0.00 12 1 -0.06 0.19 0.01 -0.05 -0.12 -0.01 -0.08 0.21 -0.00 13 6 0.08 -0.03 0.13 0.02 0.08 0.11 0.03 -0.10 -0.15 14 1 0.16 -0.25 -0.01 -0.14 0.00 0.04 -0.10 -0.13 -0.19 15 1 0.14 -0.12 0.16 -0.09 0.26 0.42 -0.07 0.06 0.06 16 1 0.14 0.03 0.42 -0.12 -0.08 -0.06 -0.09 -0.24 -0.34 17 17 -0.08 -0.07 0.00 -0.07 -0.04 -0.00 -0.02 -0.01 -0.00 13 14 15 A A A Frequencies -- 795.9023 922.6617 940.4398 Red. masses -- 1.1735 1.8096 1.5272 Frc consts -- 0.4380 0.9076 0.7958 IR Inten -- 1.8026 4.4237 0.1824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.10 -0.05 -0.00 0.00 -0.00 0.02 2 6 -0.00 0.00 -0.10 -0.04 -0.06 0.00 -0.00 -0.00 -0.01 3 6 0.00 0.00 -0.01 -0.00 0.16 0.00 0.00 0.00 -0.12 4 6 -0.01 -0.02 0.03 -0.03 -0.01 0.12 -0.04 -0.12 0.03 5 1 0.02 -0.06 0.07 0.04 -0.13 0.04 -0.00 -0.15 0.46 6 1 0.03 -0.04 0.04 0.04 -0.27 0.29 0.08 0.27 -0.24 7 1 0.01 0.00 -0.02 0.02 0.03 -0.16 0.08 0.02 0.25 8 1 -0.00 -0.00 0.18 0.51 0.26 -0.00 0.00 0.00 -0.07 9 1 0.38 0.15 0.17 -0.17 0.12 0.03 -0.11 -0.04 -0.04 10 1 -0.38 -0.15 0.17 -0.17 0.12 -0.03 0.11 0.04 -0.04 11 1 0.23 0.40 0.24 -0.23 0.01 0.00 -0.13 0.04 -0.02 12 1 -0.23 -0.40 0.24 -0.23 0.01 -0.00 0.13 -0.04 -0.02 13 6 0.01 0.02 0.03 -0.03 -0.01 -0.12 0.04 0.12 0.03 14 1 -0.03 0.04 0.04 0.04 -0.27 -0.29 -0.08 -0.27 -0.24 15 1 -0.02 0.06 0.07 0.04 -0.13 -0.04 0.00 0.15 0.46 16 1 -0.01 -0.00 -0.02 0.02 0.03 0.16 -0.08 -0.02 0.25 17 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 1007.0937 1015.7522 1069.9260 Red. masses -- 1.2253 2.7013 1.5331 Frc consts -- 0.7322 1.6421 1.0340 IR Inten -- 0.6664 2.3436 0.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.22 -0.08 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.04 0.29 0.01 -0.00 -0.00 -0.00 0.10 3 6 -0.00 -0.00 0.02 -0.00 0.06 -0.00 -0.00 0.00 0.12 4 6 0.08 -0.04 -0.03 -0.05 0.03 0.05 -0.07 0.02 -0.07 5 1 -0.09 0.23 -0.13 0.06 -0.14 0.06 0.04 -0.14 0.24 6 1 -0.15 0.19 -0.16 0.08 -0.17 0.17 0.13 0.14 -0.16 7 1 -0.09 -0.21 0.40 0.05 0.13 -0.26 0.11 0.22 -0.18 8 1 -0.00 0.00 0.12 -0.21 -0.07 0.00 -0.00 -0.00 0.14 9 1 0.19 0.07 0.06 -0.25 -0.09 -0.01 0.23 0.10 0.08 10 1 -0.19 -0.07 0.06 -0.25 -0.09 0.01 -0.23 -0.10 0.08 11 1 0.19 -0.16 -0.03 0.39 -0.02 -0.00 0.26 -0.30 -0.06 12 1 -0.19 0.16 -0.03 0.39 -0.02 0.00 -0.26 0.30 -0.06 13 6 -0.08 0.04 -0.03 -0.05 0.03 -0.05 0.07 -0.02 -0.07 14 1 0.15 -0.19 -0.16 0.08 -0.17 -0.17 -0.13 -0.14 -0.16 15 1 0.09 -0.23 -0.13 0.06 -0.14 -0.06 -0.04 0.14 0.24 16 1 0.09 0.21 0.40 0.05 0.13 0.26 -0.11 -0.22 -0.18 17 17 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 19 20 21 A A A Frequencies -- 1077.5967 1145.8777 1228.5636 Red. masses -- 1.5292 1.8443 2.1204 Frc consts -- 1.0462 1.4268 1.8856 IR Inten -- 4.0157 63.3969 2.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.00 -0.00 0.08 -0.00 0.00 0.00 0.13 2 6 0.05 0.13 -0.00 -0.04 -0.08 0.00 -0.00 -0.00 -0.16 3 6 0.04 -0.02 0.00 0.18 0.07 -0.00 -0.00 0.00 0.22 4 6 -0.02 -0.05 -0.05 -0.11 -0.03 -0.03 0.01 -0.01 -0.07 5 1 -0.01 -0.04 0.21 0.05 -0.25 0.38 -0.04 0.09 0.03 6 1 0.05 0.22 -0.24 0.22 0.11 -0.15 0.00 0.18 -0.20 7 1 0.06 0.04 0.13 0.14 0.24 -0.11 0.06 0.05 0.05 8 1 0.41 0.21 -0.00 -0.24 -0.10 0.00 0.00 -0.00 -0.22 9 1 -0.34 0.10 0.05 0.19 -0.06 -0.04 -0.35 -0.18 -0.10 10 1 -0.34 0.10 -0.05 0.19 -0.06 0.04 0.35 0.18 -0.10 11 1 -0.16 0.18 -0.01 -0.09 -0.04 0.02 0.31 0.25 0.10 12 1 -0.16 0.18 0.01 -0.09 -0.04 -0.01 -0.31 -0.25 0.10 13 6 -0.02 -0.05 0.05 -0.11 -0.03 0.03 -0.01 0.01 -0.07 14 1 0.05 0.22 0.24 0.22 0.11 0.15 -0.00 -0.18 -0.20 15 1 -0.01 -0.04 -0.21 0.05 -0.25 -0.38 0.04 -0.09 0.03 16 1 0.06 0.04 -0.13 0.14 0.24 0.11 -0.06 -0.05 0.05 17 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 1254.9535 1334.2451 1363.6175 Red. masses -- 2.6473 1.3019 1.3957 Frc consts -- 2.4565 1.3655 1.5291 IR Inten -- 5.8696 0.6703 1.1851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 -0.00 -0.00 -0.07 0.02 -0.06 0.00 2 6 0.05 -0.09 0.00 0.00 0.00 -0.00 -0.16 0.05 0.00 3 6 -0.13 0.30 -0.00 -0.00 0.00 0.14 0.04 0.01 -0.00 4 6 0.05 -0.11 -0.02 0.01 -0.02 -0.03 -0.02 0.01 -0.01 5 1 -0.11 0.18 0.20 -0.06 0.10 -0.02 0.04 -0.07 0.07 6 1 -0.14 0.17 -0.18 -0.01 0.10 -0.11 0.06 -0.06 0.04 7 1 0.02 -0.12 0.42 0.06 0.06 -0.00 -0.01 0.01 0.05 8 1 -0.05 -0.01 0.00 -0.00 0.00 0.11 0.17 0.05 -0.00 9 1 0.08 -0.05 -0.02 0.14 0.10 0.04 -0.05 0.11 0.09 10 1 0.08 -0.05 0.02 -0.14 -0.10 0.04 -0.05 0.11 -0.09 11 1 0.21 -0.11 0.02 -0.61 0.19 0.01 0.63 -0.15 0.02 12 1 0.21 -0.11 -0.02 0.61 -0.19 0.01 0.63 -0.15 -0.02 13 6 0.05 -0.11 0.02 -0.01 0.02 -0.03 -0.02 0.01 0.01 14 1 -0.14 0.17 0.18 0.01 -0.10 -0.11 0.06 -0.06 -0.04 15 1 -0.11 0.18 -0.20 0.06 -0.10 -0.02 0.04 -0.07 -0.07 16 1 0.02 -0.12 -0.42 -0.06 -0.06 -0.00 -0.01 0.01 -0.05 17 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 1407.5811 1411.8880 1426.9112 Red. masses -- 1.2607 1.2245 1.2189 Frc consts -- 1.4716 1.4381 1.4622 IR Inten -- 12.7782 4.5945 8.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.13 -0.03 0.00 0.04 0.02 -0.00 2 6 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.02 0.00 -0.00 3 6 -0.00 0.00 0.03 0.00 -0.01 0.00 -0.00 -0.01 0.00 4 6 0.01 0.05 -0.09 0.00 0.03 -0.03 0.01 0.05 -0.07 5 1 0.12 -0.13 0.38 0.07 -0.10 0.10 0.13 -0.15 0.34 6 1 -0.07 -0.33 0.20 -0.01 -0.09 0.06 -0.07 -0.30 0.19 7 1 -0.14 -0.12 0.34 -0.09 -0.09 0.11 -0.15 -0.14 0.29 8 1 -0.00 -0.00 -0.03 0.41 0.35 -0.00 -0.16 -0.12 0.00 9 1 0.02 -0.01 -0.00 0.50 -0.02 0.16 -0.19 -0.04 -0.10 10 1 -0.02 0.01 -0.00 0.50 -0.02 -0.16 -0.19 -0.04 0.10 11 1 -0.06 0.03 0.00 -0.07 0.00 -0.02 -0.09 -0.03 -0.04 12 1 0.06 -0.03 0.00 -0.07 0.00 0.02 -0.09 -0.03 0.04 13 6 -0.01 -0.05 -0.09 0.00 0.03 0.03 0.01 0.05 0.07 14 1 0.07 0.33 0.20 -0.01 -0.09 -0.06 -0.07 -0.30 -0.19 15 1 -0.12 0.13 0.38 0.07 -0.10 -0.10 0.13 -0.15 -0.34 16 1 0.14 0.12 0.34 -0.09 -0.09 -0.11 -0.15 -0.14 -0.29 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 -- 1480.1402 1485.8206 1486.6006 Red. masses -- 1.0461 1.0581 1.0450 Frc consts -- 1.3503 1.3763 1.3607 IR Inten -- 1.3640 0.0064 3.8111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.02 4 6 0.03 -0.02 -0.01 0.01 0.01 0.01 0.03 0.02 0.02 5 1 -0.17 0.32 0.29 0.08 -0.11 0.07 0.14 -0.19 0.14 6 1 -0.39 -0.10 0.09 -0.15 0.10 -0.05 -0.32 0.22 -0.10 7 1 0.15 0.13 -0.20 -0.13 -0.15 -0.14 -0.24 -0.29 -0.30 8 1 -0.00 -0.00 0.18 0.11 0.09 -0.00 -0.00 -0.00 -0.18 9 1 -0.10 0.07 0.01 -0.04 -0.21 -0.16 0.11 -0.07 -0.01 10 1 0.10 -0.07 0.01 -0.04 -0.21 0.16 -0.11 0.07 -0.01 11 1 0.05 -0.02 -0.00 0.13 0.40 0.34 -0.04 0.01 0.00 12 1 -0.05 0.02 -0.00 0.13 0.40 -0.34 0.04 -0.01 0.00 13 6 -0.03 0.02 -0.01 0.01 0.01 -0.01 -0.03 -0.02 0.02 14 1 0.39 0.10 0.09 -0.15 0.10 0.05 0.32 -0.22 -0.10 15 1 0.16 -0.32 0.29 0.08 -0.11 -0.07 -0.14 0.19 0.14 16 1 -0.15 -0.13 -0.20 -0.13 -0.15 0.14 0.24 0.29 -0.30 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 -- 1501.1524 1506.3889 1509.4724 Red. masses -- 1.0536 1.0417 1.0522 Frc consts -- 1.3989 1.3927 1.4126 IR Inten -- 12.0929 5.1042 4.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.01 -0.04 -0.00 2 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 3 6 0.02 -0.04 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 4 6 0.02 -0.02 -0.02 0.00 0.01 0.00 0.01 0.01 0.01 5 1 -0.18 0.34 0.29 0.09 -0.15 -0.02 0.07 -0.09 0.09 6 1 -0.33 -0.17 0.12 0.01 0.07 -0.04 -0.16 0.09 -0.04 7 1 0.20 0.20 -0.16 -0.11 -0.12 -0.01 -0.11 -0.14 -0.13 8 1 0.03 0.02 0.00 0.00 0.00 0.66 -0.26 -0.22 0.00 9 1 0.05 0.02 0.03 -0.38 0.26 0.05 0.05 0.45 0.33 10 1 0.05 0.01 -0.03 0.38 -0.26 0.05 0.05 0.45 -0.33 11 1 0.02 0.06 0.04 0.03 0.02 -0.00 -0.03 0.09 0.08 12 1 0.02 0.06 -0.04 -0.03 -0.02 0.00 -0.03 0.09 -0.08 13 6 0.02 -0.02 0.02 -0.00 -0.01 0.00 0.01 0.01 -0.01 14 1 -0.33 -0.17 -0.12 -0.01 -0.07 -0.04 -0.16 0.09 0.04 15 1 -0.18 0.34 -0.29 -0.09 0.15 -0.02 0.07 -0.09 -0.09 16 1 0.20 0.20 0.16 0.11 0.12 -0.01 -0.11 -0.14 0.13 17 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1512.9517 3029.8959 3031.2929 Red. masses -- 1.0706 1.0370 1.0383 Frc consts -- 1.4439 5.6088 5.6210 IR Inten -- 7.4093 11.9696 8.2449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.03 0.02 -0.00 2 6 0.00 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.02 -0.00 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.01 5 1 -0.07 0.09 -0.13 -0.45 -0.26 0.01 0.26 0.15 -0.01 6 1 0.29 -0.18 0.08 0.03 0.21 0.28 -0.02 -0.12 -0.16 7 1 0.14 0.18 0.29 0.24 -0.21 -0.00 -0.14 0.12 0.00 8 1 -0.07 -0.06 0.00 -0.00 0.00 0.00 -0.22 0.31 -0.00 9 1 0.03 0.13 0.10 0.01 0.02 -0.03 -0.09 -0.25 0.38 10 1 0.03 0.13 -0.10 -0.01 -0.02 -0.03 -0.09 -0.25 -0.38 11 1 0.03 0.32 0.26 -0.00 -0.00 0.01 0.04 0.12 -0.17 12 1 0.03 0.32 -0.26 0.00 0.00 0.01 0.04 0.12 0.17 13 6 -0.02 -0.00 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 14 1 0.29 -0.18 -0.08 -0.03 -0.21 0.28 -0.02 -0.12 0.16 15 1 -0.07 0.09 0.13 0.45 0.26 0.01 0.26 0.15 0.01 16 1 0.14 0.18 -0.29 -0.24 0.21 -0.00 -0.14 0.12 -0.00 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 -- 3036.5355 3038.8209 3067.7903 Red. masses -- 1.0453 1.0483 1.1035 Frc consts -- 5.6787 5.7036 6.1189 IR Inten -- 40.0895 5.4663 1.6574 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.04 2 6 0.01 0.04 -0.00 0.01 0.05 -0.00 -0.00 -0.00 -0.08 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 5 1 -0.19 -0.11 0.00 0.31 0.17 -0.01 -0.02 -0.01 0.00 6 1 0.01 0.11 0.15 -0.02 -0.14 -0.20 -0.00 -0.04 -0.05 7 1 0.12 -0.10 -0.00 -0.17 0.15 0.00 -0.02 0.02 0.00 8 1 -0.25 0.35 -0.00 0.04 -0.06 0.00 0.00 -0.00 0.01 9 1 -0.06 -0.17 0.25 0.03 0.09 -0.13 0.06 0.17 -0.24 10 1 -0.06 -0.17 -0.25 0.03 0.09 0.13 -0.06 -0.17 -0.24 11 1 -0.07 -0.25 0.37 -0.08 -0.27 0.39 -0.11 -0.37 0.50 12 1 -0.07 -0.25 -0.37 -0.08 -0.27 -0.39 0.11 0.37 0.51 13 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 14 1 0.01 0.11 -0.15 -0.02 -0.14 0.20 0.00 0.04 -0.05 15 1 -0.19 -0.11 -0.00 0.31 0.17 0.01 0.02 0.01 0.00 16 1 0.12 -0.10 0.00 -0.17 0.15 -0.00 0.02 -0.02 0.00 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 -- 3090.2267 3091.9528 3098.3266 Red. masses -- 1.1003 1.0983 1.0985 Frc consts -- 6.1908 6.1861 6.2133 IR Inten -- 26.7292 19.2761 31.1274 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 2 6 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.02 0.01 0.01 0.05 0.01 0.02 -0.05 -0.02 -0.02 5 1 -0.14 -0.08 0.01 -0.37 -0.22 0.01 0.39 0.23 -0.02 6 1 -0.01 -0.09 -0.13 -0.01 -0.20 -0.28 0.02 0.21 0.30 7 1 -0.09 0.08 0.00 -0.27 0.25 0.00 0.21 -0.20 -0.00 8 1 -0.46 0.61 -0.00 0.00 -0.00 0.01 -0.16 0.22 -0.00 9 1 0.08 0.18 -0.30 0.04 0.10 -0.14 0.04 0.08 -0.14 10 1 0.08 0.18 0.30 -0.04 -0.10 -0.14 0.04 0.08 0.14 11 1 0.01 0.05 -0.07 0.03 0.09 -0.12 0.01 0.03 -0.04 12 1 0.01 0.05 0.07 -0.03 -0.09 -0.12 0.01 0.03 0.04 13 6 0.02 0.01 -0.01 -0.05 -0.01 0.02 -0.05 -0.02 0.02 14 1 -0.01 -0.09 0.13 0.01 0.20 -0.28 0.02 0.21 -0.30 15 1 -0.14 -0.08 -0.01 0.37 0.22 0.01 0.39 0.23 0.02 16 1 -0.09 0.08 -0.00 0.27 -0.25 0.00 0.21 -0.20 0.00 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 -- 3100.7382 3112.1786 3114.9710 Red. masses -- 1.1026 1.1036 1.1029 Frc consts -- 6.2462 6.2979 6.3050 IR Inten -- 25.1352 11.3603 24.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.00 -0.00 -0.01 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.02 0.01 0.01 0.03 -0.05 -0.03 -0.03 0.05 0.03 5 1 -0.15 -0.09 0.01 0.01 -0.01 -0.01 0.02 0.02 0.01 6 1 -0.01 -0.08 -0.12 0.04 0.27 0.40 -0.04 -0.25 -0.37 7 1 -0.04 0.04 0.00 -0.38 0.33 -0.01 0.41 -0.35 0.01 8 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.13 -0.34 0.49 -0.01 -0.03 0.04 -0.00 -0.00 0.01 10 1 0.13 0.34 0.49 0.01 0.03 0.04 -0.00 -0.00 -0.01 11 1 -0.05 -0.15 0.21 -0.01 -0.03 0.05 -0.00 -0.00 0.00 12 1 0.05 0.15 0.21 0.01 0.03 0.05 -0.00 -0.00 -0.00 13 6 -0.02 -0.01 0.01 -0.03 0.05 -0.03 -0.03 0.05 -0.03 14 1 0.01 0.08 -0.12 -0.04 -0.27 0.39 -0.04 -0.25 0.37 15 1 0.15 0.09 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.01 16 1 0.04 -0.04 0.00 0.38 -0.33 -0.01 0.41 -0.36 -0.01 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 -- 464.154025 973.678672 1027.691636 X 0.999041 -0.043775 -0.000003 Y 0.043775 0.999041 -0.000006 Z 0.000004 0.000005 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18661 0.08896 0.08428 Rotational constants (GHZ): 3.88824 1.85353 1.75611 Zero-point vibrational energy 394620.4 (Joules/Mol) 94.31653 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.87 313.35 324.66 384.01 401.53 (Kelvin) 431.13 476.95 529.42 586.21 593.36 874.61 1098.69 1145.13 1327.50 1353.08 1448.98 1461.44 1539.38 1550.42 1648.66 1767.63 1805.60 1919.68 1961.94 2025.20 2031.39 2053.01 2129.59 2137.76 2138.89 2159.82 2167.36 2171.79 2176.80 4359.34 4361.35 4368.90 4372.19 4413.87 4446.15 4448.63 4457.80 4461.27 4477.73 4481.75 Zero-point correction= 0.150303 (Hartree/Particle) Thermal correction to Energy= 0.158255 Thermal correction to Enthalpy= 0.159199 Thermal correction to Gibbs Free Energy= 0.118602 Sum of electronic and zero-point Energies= -657.312558 Sum of electronic and thermal Energies= -657.304606 Sum of electronic and thermal Enthalpies= -657.303662 Sum of electronic and thermal Free Energies= -657.344259 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.306 29.021 85.444 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.632 Vibrational 97.529 23.060 17.919 Vibration 1 0.603 1.951 3.509 Vibration 2 0.646 1.814 1.977 Vibration 3 0.650 1.802 1.913 Vibration 4 0.672 1.734 1.616 Vibration 5 0.679 1.712 1.539 Vibration 6 0.692 1.674 1.419 Vibration 7 0.714 1.613 1.253 Vibration 8 0.741 1.538 1.088 Vibration 9 0.772 1.454 0.936 Vibration 10 0.776 1.443 0.918 Vibration 11 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.279894D-54 -54.553007 -125.612940 Total V=0 0.381500D+15 14.581495 33.575133 Vib (Bot) 0.267256D-67 -67.573073 -155.592750 Vib (Bot) 1 0.211216D+01 0.324728 0.747713 Vib (Bot) 2 0.909074D+00 -0.041401 -0.095329 Vib (Bot) 3 0.874483D+00 -0.058249 -0.134122 Vib (Bot) 4 0.725230D+00 -0.139524 -0.321266 Vib (Bot) 5 0.689248D+00 -0.161625 -0.372154 Vib (Bot) 6 0.634779D+00 -0.197377 -0.454478 Vib (Bot) 7 0.563130D+00 -0.249392 -0.574245 Vib (Bot) 8 0.495453D+00 -0.304998 -0.702283 Vib (Bot) 9 0.435064D+00 -0.361447 -0.832263 Vib (Bot) 10 0.428222D+00 -0.368331 -0.848113 Vib (Bot) 11 0.243644D+00 -0.613244 -1.412046 Vib (V=0) 0.364274D+02 1.561429 3.595322 Vib (V=0) 1 0.267054D+01 0.426599 0.982280 Vib (V=0) 2 0.153750D+01 0.186816 0.430161 Vib (V=0) 3 0.150733D+01 0.178209 0.410342 Vib (V=0) 4 0.138089D+01 0.140158 0.322725 Vib (V=0) 5 0.135151D+01 0.130818 0.301220 Vib (V=0) 6 0.130805D+01 0.116624 0.268537 Vib (V=0) 7 0.125307D+01 0.097975 0.225597 Vib (V=0) 8 0.120390D+01 0.080590 0.185565 Vib (V=0) 9 0.116278D+01 0.065498 0.150816 Vib (V=0) 10 0.115831D+01 0.063825 0.146963 Vib (V=0) 11 0.105620D+01 0.023748 0.054681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429289D+08 7.632750 17.575057 Rotational 0.243958D+06 5.387316 12.404753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005453 -0.000002017 -0.000011799 2 6 -0.000001033 0.000004592 0.000013518 3 6 0.000004938 -0.000004374 -0.000036123 4 6 0.000002652 0.000001725 0.000006816 5 1 0.000002096 0.000003440 0.000000919 6 1 -0.000000031 -0.000003678 -0.000002294 7 1 -0.000006365 -0.000001341 -0.000002961 8 1 0.000004436 0.000000142 -0.000003302 9 1 -0.000000143 -0.000003405 0.000003776 10 1 0.000000356 0.000002495 0.000002480 11 1 0.000003517 0.000004478 -0.000006987 12 1 0.000000450 -0.000002368 -0.000005757 13 6 0.000004195 -0.000001553 0.000004960 14 1 0.000000187 0.000004051 -0.000002022 15 1 0.000002370 -0.000003322 0.000000697 16 1 -0.000006067 0.000001315 -0.000002069 17 17 -0.000006104 -0.000000181 0.000040145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040145 RMS 0.000008669 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040371 RMS 0.000005109 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 --- 0.00173 0.00241 0.00360 0.00475 0.03342 Eigenvalues --- 0.03713 0.04014 0.04424 0.04472 0.04560 Eigenvalues --- 0.04581 0.04654 0.04683 0.06898 0.06981 Eigenvalues --- 0.07379 0.10643 0.11986 0.12129 0.12492 Eigenvalues --- 0.13171 0.13779 0.14010 0.14561 0.14689 Eigenvalues --- 0.15911 0.16658 0.18788 0.18958 0.22817 Eigenvalues --- 0.26763 0.27810 0.29087 0.31619 0.32762 Eigenvalues --- 0.33101 0.33177 0.33385 0.33432 0.33621 Eigenvalues --- 0.33770 0.33832 0.34373 0.34389 0.34517 Angle between quadratic step and forces= 58.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011600 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 0.00001 0.00000 0.00004 0.00004 2.89790 R2 2.06358 -0.00000 0.00000 -0.00001 -0.00001 2.06357 R3 2.06323 -0.00001 0.00000 -0.00001 -0.00001 2.06321 R4 2.06323 -0.00000 0.00000 -0.00001 -0.00001 2.06321 R5 2.90262 0.00000 0.00000 -0.00003 -0.00003 2.90259 R6 2.06498 -0.00001 0.00000 -0.00002 -0.00002 2.06496 R7 2.06497 -0.00000 0.00000 -0.00002 -0.00002 2.06496 R8 2.88023 -0.00000 0.00000 -0.00002 -0.00002 2.88022 R9 2.88024 0.00000 0.00000 -0.00002 -0.00002 2.88021 R10 3.53469 0.00004 0.00000 0.00034 0.00034 3.53503 R11 2.06606 0.00000 0.00000 0.00001 0.00001 2.06606 R12 2.06132 -0.00000 0.00000 -0.00001 -0.00001 2.06130 R13 2.06040 -0.00001 0.00000 -0.00002 -0.00002 2.06038 R14 2.06132 -0.00000 0.00000 -0.00001 -0.00001 2.06130 R15 2.06606 0.00000 0.00000 0.00001 0.00001 2.06606 R16 2.06040 -0.00001 0.00000 -0.00002 -0.00002 2.06038 A1 1.91250 0.00001 0.00000 0.00003 0.00003 1.91254 A2 1.95776 -0.00000 0.00000 -0.00003 -0.00003 1.95773 A3 1.95776 -0.00000 0.00000 -0.00003 -0.00003 1.95773 A4 1.87295 -0.00000 0.00000 0.00001 0.00001 1.87296 A5 1.87295 -0.00000 0.00000 0.00001 0.00001 1.87296 A6 1.88606 0.00000 0.00000 0.00001 0.00001 1.88606 A7 2.00637 0.00000 0.00000 -0.00003 -0.00003 2.00634 A8 1.90886 -0.00000 0.00000 -0.00004 -0.00004 1.90881 A9 1.90883 -0.00000 0.00000 -0.00001 -0.00001 1.90881 A10 1.88770 0.00000 0.00000 0.00002 0.00002 1.88771 A11 1.88767 0.00000 0.00000 0.00004 0.00004 1.88771 A12 1.85868 0.00000 0.00000 0.00003 0.00003 1.85871 A13 1.97334 -0.00000 0.00000 0.00002 0.00002 1.97336 A14 1.97330 0.00000 0.00000 0.00006 0.00006 1.97336 A15 1.84173 0.00000 0.00000 -0.00002 -0.00002 1.84171 A16 1.95178 0.00000 0.00000 0.00004 0.00004 1.95182 A17 1.85597 -0.00000 0.00000 -0.00006 -0.00006 1.85591 A18 1.85596 -0.00000 0.00000 -0.00005 -0.00005 1.85591 A19 1.91733 0.00001 0.00000 0.00002 0.00002 1.91736 A20 1.94058 -0.00000 0.00000 -0.00001 -0.00001 1.94057 A21 1.93376 -0.00000 0.00000 0.00000 0.00000 1.93376 A22 1.89306 -0.00000 0.00000 -0.00002 -0.00002 1.89303 A23 1.88507 -0.00000 0.00000 -0.00001 -0.00001 1.88506 A24 1.89263 0.00000 0.00000 0.00002 0.00002 1.89266 A25 1.94058 -0.00000 0.00000 -0.00001 -0.00001 1.94057 A26 1.91733 0.00001 0.00000 0.00003 0.00003 1.91736 A27 1.93378 -0.00000 0.00000 -0.00001 -0.00001 1.93376 A28 1.89305 -0.00000 0.00000 -0.00002 -0.00002 1.89303 A29 1.89264 0.00000 0.00000 0.00002 0.00002 1.89266 A30 1.88506 -0.00000 0.00000 -0.00001 -0.00001 1.88506 D1 3.14155 -0.00000 0.00000 0.00004 0.00004 3.14159 D2 1.01457 -0.00000 0.00000 0.00007 0.00007 1.01465 D3 -1.01472 0.00000 0.00000 0.00007 0.00007 -1.01465 D4 -1.06334 0.00000 0.00000 0.00006 0.00006 -1.06328 D5 3.09287 0.00000 0.00000 0.00009 0.00009 3.09296 D6 1.06358 0.00000 0.00000 0.00008 0.00008 1.06366 D7 1.06325 -0.00000 0.00000 0.00002 0.00002 1.06328 D8 -1.06372 -0.00000 0.00000 0.00005 0.00005 -1.06367 D9 -3.09301 0.00000 0.00000 0.00005 0.00005 -3.09296 D10 1.11993 0.00000 0.00000 0.00024 0.00024 1.12016 D11 -1.12027 0.00000 0.00000 0.00011 0.00011 -1.12016 D12 3.14144 0.00000 0.00000 0.00016 0.00016 3.14159 D13 -3.02486 -0.00000 0.00000 0.00017 0.00017 -3.02469 D14 1.01812 -0.00000 0.00000 0.00005 0.00005 1.01817 D15 -1.00335 -0.00000 0.00000 0.00009 0.00009 -1.00326 D16 -1.01841 0.00000 0.00000 0.00024 0.00024 -1.01817 D17 3.02458 0.00000 0.00000 0.00011 0.00011 3.02469 D18 1.00310 0.00000 0.00000 0.00016 0.00016 1.00326 D19 -1.16842 -0.00000 0.00000 -0.00005 -0.00005 -1.16846 D20 0.92726 -0.00000 0.00000 -0.00007 -0.00007 0.92719 D21 3.03336 -0.00000 0.00000 -0.00004 -0.00004 3.03331 D22 1.08289 0.00000 0.00000 0.00009 0.00009 1.08298 D23 -3.10462 0.00000 0.00000 0.00006 0.00006 -3.10455 D24 -0.99852 0.00000 0.00000 0.00009 0.00009 -0.99844 D25 3.10175 -0.00000 0.00000 0.00001 0.00001 3.10176 D26 -1.08576 -0.00000 0.00000 -0.00001 -0.00001 -1.08577 D27 1.02034 -0.00000 0.00000 0.00001 0.00001 1.02035 D28 -0.92734 -0.00000 0.00000 0.00015 0.00015 -0.92720 D29 1.16833 -0.00000 0.00000 0.00014 0.00014 1.16846 D30 -3.03345 -0.00000 0.00000 0.00014 0.00014 -3.03331 D31 3.10452 -0.00000 0.00000 0.00003 0.00003 3.10455 D32 -1.08300 -0.00000 0.00000 0.00002 0.00002 -1.08298 D33 0.99841 0.00000 0.00000 0.00002 0.00002 0.99843 D34 1.08565 0.00000 0.00000 0.00012 0.00012 1.08577 D35 -3.10187 0.00000 0.00000 0.00011 0.00011 -3.10176 D36 -1.02045 0.00000 0.00000 0.00010 0.00010 -1.02035 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-8.768424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,8) 1.092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5242 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5242 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8705 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0933 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0908 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5784 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1716 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1715 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3122 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3121 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9565 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.3695 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.3676 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.157 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1558 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.4947 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0638 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0617 -DE/DX = 0.0 ! ! A15 A(2,3,17) 105.5234 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.8287 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.3392 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.3385 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8551 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1873 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7964 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4641 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0065 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4398 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.187 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.8548 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7972 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4638 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4401 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0062 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9974 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 58.1306 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -58.1389 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.925 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 177.2082 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 60.9387 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.92 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -60.9467 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -177.2163 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.167 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -64.1868 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 179.991 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -173.3119 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) 58.3342 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -57.488 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -58.3507 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) 173.2955 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 57.4733 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.9454 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 53.1282 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 173.7985 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 62.0449 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.8815 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -57.2112 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 177.717 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -62.2093 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 58.461 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -53.1328 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 66.9401 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -173.8038 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.8758 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -62.0513 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 57.2048 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 62.2033 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -177.7238 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -58.4677 -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 0.995547D+00 0.253043D+01 0.844060D+01 x 0.115131D+00 0.292635D+00 0.976125D+00 y 0.105684D-01 0.268622D-01 0.896028D-01 z -0.988811D+00 -0.251331D+01 -0.838349D+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 0.765572D+02 0.113446D+02 0.126226D+02 aniso 0.162421D+02 0.240684D+01 0.267797D+01 xx 0.722469D+02 0.107059D+02 0.119119D+02 yx -0.298166D-03 -0.441836D-04 -0.491609D-04 yy 0.702496D+02 0.104099D+02 0.115826D+02 zx 0.153588D+01 0.227594D+00 0.253233D+00 zy -0.155258D+00 -0.230069D-01 -0.255986D-01 zz 0.871752D+02 0.129180D+02 0.143732D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00082354 -0.01901662 -0.00232161 6 0.34247992 -0.02098942 -2.87997114 6 3.10005124 -0.04000416 -3.78586169 6 4.51583925 -2.43518569 -3.04127942 1 4.74194381 -2.50734796 -0.98890056 1 3.49608156 -4.12163960 -3.64542424 1 6.39281659 -2.46936700 -3.89042847 1 -2.01137088 -0.00502396 0.45512061 1 0.81943110 -1.69475485 0.88011068 1 0.84275671 1.64486959 0.88058798 1 -0.58658577 1.64009227 -3.68109765 1 -0.60948136 -1.66885926 -3.68147963 6 4.54861039 2.33552760 -3.04135518 1 3.55220152 4.03580062 -3.64572395 1 4.77549308 2.40474288 -0.98895940 1 6.42596285 2.34381816 -3.89031938 17 2.93588423 -0.03891059 -7.31673562 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.995547D+00 0.253043D+01 0.844060D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.995547D+00 0.253043D+01 0.844060D+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 0.765572D+02 0.113446D+02 0.126226D+02 aniso 0.162421D+02 0.240684D+01 0.267797D+01 xx 0.727994D+02 0.107878D+02 0.120030D+02 yx -0.173934D-01 -0.257744D-02 -0.286779D-02 yy 0.702482D+02 0.104097D+02 0.115824D+02 zx -0.320970D+01 -0.475629D+00 -0.529209D+00 zy 0.216307D-01 0.320533D-02 0.356641D-02 zz 0.866240D+02 0.128364D+02 0.142824D+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 C\\0,1\C,0.0002845993,0.01004928 43,0.0013774537\C,0.0037628563,-0.0051835902,1.5347799841\C,1.39777122 86,-0.0011096775,2.1797761256\C,2.1867328873,1.2700154482,1.8885238958 \H,2.4311562547,1.3196556239,0.8240428411\H,1.6131993767,2.1593365066, 2.1531276226\H,3.1213451576,1.2827204707,2.449892004\H,-1.0293793933,0 .0058706567,-0.3622723838\H,0.4840229047,0.9014519526,-0.402915723\H,0 .4974011536,-0.8657061969,-0.4204997275\H,-0.5330642442,-0.8883380536, 1.8896616967\H,-0.5462006359,0.8625900063,1.9070496086\C,2.2055085456, -1.2544056779,1.8637693684\H,1.6453379236,-2.157170877,2.1108944881\H, 2.4503880339,-1.2795752117,0.7985328425\H,3.1403431449,-1.2641736159,2 .4248246897\Cl,1.0954006165,-0.0214697907,4.025538889\\Version=ES64L-G 16RevC.01\State=1-A\HF=-657.4628607\RMSD=9.927e-10\RMSF=8.669e-06\Zero Point=0.150303\Thermal=0.1582548\ETot=-657.3046059\HTot=-657.3036617\G Tot=-657.3442588\Dipole=0.1151315,0.0105684,-0.9888113\DipoleDeriv=0.0 523589,0.0005579,-0.10964,-0.0004852,0.1219606,0.0003928,-0.0048087,0. 0011847,-0.0005149,0.0357166,-0.0007398,0.0536812,-0.0002704,0.0661112 ,0.0009756,0.0060511,0.000604,0.007891,0.2391136,0.0009165,-0.1023875, 0.0010906,0.2488877,-0.0081347,-0.1186297,-0.0082601,1.0006575,-0.0095 776,-0.0559403,-0.0025665,-0.0439537,-0.0312273,-0.0030773,0.0245923,0 .0348931,-0.0376571,0.0729872,-0.0136012,0.062493,-0.0147143,0.042381, 0.0256245,0.0612715,0.0295901,-0.1359327,0.0046757,0.0940064,0.0290219 ,0.0456136,-0.0669552,-0.0105491,0.0257616,-0.03948,0.0674936,-0.06861 37,-0.0218642,-0.0671682,0.0115778,0.053651,0.0183828,-0.1008216,-0.01 1968,0.0302225,-0.1229524,-0.0004609,-0.1048902,-0.0008624,0.0756453,0 .0001643,-0.0645263,0.0004676,-0.0204813,0.0292514,-0.0830938,0.068516 4,-0.0691926,-0.0748631,0.0715037,0.0225647,0.0298719,0.0051299,0.0269 297,0.0832341,0.071262,0.0702543,-0.0705191,-0.0719797,0.0244115,-0.03 10483,0.0030987,-0.000064,-0.0602876,0.001973,-0.0895144,-0.0639456,0. 0529092,0.0165007,0.0523138,-0.0044854,-0.0023212,0.0611317,0.0039804, 0.0900641,-0.0595776,-0.0539744,0.0190809,-0.0531516,-0.0065839,-0.011 0468,0.0562688,-0.0015149,0.0437504,-0.0291382,0.0031936,0.0259776,-0. 0343656,-0.0382683,0.0067478,-0.0934474,0.0270512,-0.0449941,-0.069952 3,0.0083039,0.0243023,0.0371955,0.0684258,0.072581,0.0128107,0.0630852 ,0.0139479,0.043795,-0.0211776,0.0619464,-0.0251637,-0.1369458,-0.0687 877,0.0213535,-0.066461,-0.0114235,0.0539392,-0.0189136,-0.1012122,0.0 109244,0.0300919,-0.2569985,-0.0008444,0.0735641,-0.0008882,-0.2401926 ,0.0063562,0.0775378,0.0063923,-0.8321417\Polar=72.2469092,-0.0002982, 70.2495923,1.5358807,-0.1552584,87.1751547\Quadrupole=1.271932,0.99449 46,-2.2664265,-0.0007265,0.2868184,0.0341721\PG=C01 [X(C5H11Cl1)]\NIma g=0\\0.56280412,0.00004729,0.56425405,-0.00580117,0.00105134,0.4543339 5,-0.08104563,-0.00007571,0.00725449,0.49070368,-0.00001516,-0.0806694 8,0.00100207,-0.00037707,0.60295590,0.00122463,0.00095836,-0.17594800, -0.04716535,0.00105420,0.46112753,0.00281967,0.00010715,-0.00826143,-0 .15429873,-0.00027557,-0.02738819,0.46017898,0.00028192,-0.00050531,0. 00011077,-0.00021614,-0.08158185,-0.00025277,-0.00026529,0.47126976,-0 .02584315,-0.00002083,-0.01797628,-0.03324544,-0.00029756,-0.07656633, 0.01879624,0.00183252,0.29863681,-0.00057015,0.00040558,-0.00035650,-0 .02022222,-0.02684497,0.00393377,-0.10713280,-0.04363845,0.00608832,0. 54912124,-0.00005077,-0.00004814,-0.00016825,-0.00529021,-0.00097860,- 0.00233574,-0.04310346,-0.15240112,0.01451106,-0.05398395,0.50188957,0 .00038537,-0.00040635,0.00112442,-0.00742727,-0.01302505,0.00658012,0. 00484885,0.01366696,-0.06820253,0.01923001,0.02636112,0.55827634,-0.00 060393,-0.00083188,0.00004723,0.00029931,0.00054243,0.00009660,-0.0044 4031,0.00058072,0.01558617,-0.05928759,-0.00286981,0.05456195,0.060791 59,-0.00027291,0.00009917,-0.00032546,0.00046056,0.00067787,-0.0002129 4,-0.00401353,-0.00065213,0.02462544,-0.00258173,-0.04933549,0.0087133 2,0.00460257,0.05002826,-0.00097661,0.00017770,-0.00071162,-0.00009753 ,0.00042897,-0.00044217,0.00186251,0.00063640,-0.00808847,0.05513742,0 .00916011,-0.28994684,-0.06052262,-0.01070520,0.31896345,0.00004032,0. 00006088,0.00002475,0.00124278,-0.00051016,-0.00033360,0.00913232,-0.0 1477140,-0.00459467,-0.12428142,0.11585780,0.03482986,-0.00395112,0.00 421928,0.00093553,0.13194950,-0.00021827,0.00001907,-0.00016313,0.0016 4406,0.00082653,0.00016528,0.01565023,-0.02381833,-0.00769171,0.112714 24,-0.21821768,-0.05185902,-0.00172696,0.00231099,0.00001451,-0.122998 05,0.24016968,-0.00022475,-0.00008491,-0.00000287,0.00007808,-0.000558 74,-0.00008827,-0.00371233,0.00665366,-0.00046961,0.03468433,-0.054375 93,-0.06304716,0.01658168,-0.02572238,-0.00643261,-0.03903770,0.057379 57,0.06401179,0.00023530,-0.00000949,0.00048850,-0.00028278,-0.0035597 9,0.00173996,-0.01682704,-0.00033636,-0.00912181,-0.23964526,0.0001616 0,-0.11760640,0.00787962,0.00022743,0.00387394,-0.01375623,-0.00038362 ,-0.00851154,0.26042216,0.00004241,-0.00004342,0.00053310,-0.00158309, -0.00473334,0.00194060,-0.02502300,-0.00092760,-0.01545218,0.00243100, -0.04757032,0.00070162,0.00102013,-0.00097663,0.00019630,0.02175186,0. 00090407,0.01469163,0.00242974,0.05118614,-0.00012281,0.00033082,-0.00 020432,0.00120077,0.00160234,-0.00023550,0.00764797,0.00096818,0.00179 295,-0.12036973,-0.00163749,-0.11798995,-0.02677844,-0.00001600,-0.015 41477,0.00798432,0.00071256,0.00428350,0.12941395,-0.00102572,0.125783 56,-0.28162152,-0.00098287,-0.08015576,0.00150484,0.00000623,0.0012584 4,0.00106128,0.00000060,0.00077468,-0.00008835,0.00003858,0.00027071,0 .00020159,0.00011923,-0.00021694,0.00000821,-0.00002264,-0.00004428,0. 00004383,0.00003686,-0.00013647,0.30470930,-0.00099577,-0.04650834,-0. 00035864,0.00035546,-0.00097199,0.00013424,-0.00002332,-0.00004420,0.0 0004652,-0.00037758,0.00007478,0.00020515,0.00025605,-0.00001544,-0.00 032939,0.00001639,0.00001063,0.00002328,0.00007885,0.00006325,-0.00020 807,0.00109241,0.04609395,-0.07885881,-0.00034878,-0.07146421,-0.03383 403,-0.00013139,-0.01348029,0.00317286,0.00006447,-0.00412456,0.000340 17,0.00027030,-0.00002619,-0.00019849,-0.00010212,0.00013996,-0.000019 32,-0.00004097,-0.00001088,-0.00008364,-0.00008222,0.00010892,0.087035 58,0.00031080,0.08107282,-0.09843411,-0.09440068,0.04184038,-0.0002881 6,0.00099073,0.00016148,0.00029270,0.00067660,-0.00022188,-0.00032632, -0.00023217,-0.00050678,-0.00084685,-0.00036303,-0.00098678,-0.0000188 8,0.00001320,0.00011027,0.00006083,0.00015134,-0.00000110,-0.01329368, -0.02603412,0.01123169,0.10460349,-0.09414367,-0.22346934,0.07561297,0 .00136002,0.00101153,0.00060415,-0.00105385,-0.00033227,0.00010034,-0. 00078714,0.00007398,0.00030848,0.00003141,0.00012919,-0.00086138,0.000 03131,-0.00011863,-0.00005936,0.00018856,0.00011835,-0.00036611,0.0000 5445,0.00032310,-0.00109569,0.10600787,0.24064147,0.04109524,0.0745350 9,-0.07978483,0.01555553,0.02879571,-0.01190391,0.00121527,0.00090521, 0.00087330,0.00006859,0.00008581,-0.00048884,-0.00092580,-0.00016210,0 .00026032,-0.00002582,-0.00016125,-0.00021402,-0.00005725,-0.00019891, 0.00036129,-0.00378444,-0.00929490,0.00342519,-0.04542263,-0.08335525, 0.08839726,-0.10130401,0.09536431,0.04489025,-0.00024957,-0.00101724,0 .00014838,0.00028695,-0.00066285,-0.00023361,-0.00004489,-0.00002542,- 0.00002955,0.00002269,-0.00007580,0.00003343,-0.00000913,0.00003903,0. 00008567,-0.00000330,0.00002735,-0.00000303,-0.01368291,0.02559532,0.0 1172834,0.00747214,-0.01240437,-0.00674841,0.10782881,0.09512269,-0.21 756817,-0.07772707,-0.00169692,0.00155026,-0.00033457,0.00103866,-0.00 030604,-0.00012716,-0.00020412,0.00001184,-0.00017003,0.00007941,-0.00 019044,-0.00004279,-0.00000725,0.00010923,0.00018344,-0.00006117,0.000 01851,-0.00006367,-0.00018821,0.00050544,0.00120756,0.01296559,-0.0207 8888,-0.00947629,-0.10705612,0.23405279,0.04412438,-0.07666124,-0.0828 1561,0.01595684,-0.02828965,-0.01248104,0.00124966,-0.00091036,0.00085 305,-0.00016162,0.00009879,-0.00005704,-0.00008073,-0.00006310,0.00004 135,0.00008401,0.00016119,0.00001866,-0.00007478,-0.00005964,0.0000114 5,-0.00392671,0.00917451,0.00363193,-0.00663478,0.00887930,0.00410638, -0.04882256,0.08557387,0.09175996,0.00030110,0.00069511,0.00019634,-0. 10818218,-0.09851877,0.03936480,-0.01854399,-0.02702349,0.00893926,-0. 00471021,0.00172635,-0.00358313,0.00015991,0.00018068,0.00012666,0.000 18003,-0.00001227,-0.00008357,-0.00098228,-0.00163839,0.00040811,0.000 48243,0.00041813,0.00014686,0.00093690,0.00002366,-0.00051790,-0.00012 139,-0.00022754,0.00015696,0.11953892,0.00095246,0.00135900,-0.0000831 2,-0.10108087,-0.21984845,0.06566816,-0.00024182,-0.00159671,0.0004474 3,-0.00016970,0.00085437,-0.00052068,0.00001411,0.00000518,0.00001211, 0.00015964,0.00042476,0.00010592,-0.00031509,0.00016548,0.00013523,0.0 0032896,0.00008934,0.00056197,0.00042695,0.00160043,-0.00061716,0.0001 0473,0.00076612,0.00046352,0.11081363,0.23553132,0.01588082,0.02802378 ,-0.01419445,0.04160297,0.06728456,-0.07119349,-0.00762874,-0.01112614 ,0.00214360,-0.00283717,0.00001201,-0.00121692,-0.00016712,0.00001042, 0.00006317,0.00011418,0.00026472,-0.00005227,-0.00066172,-0.00062883,0 .00050515,-0.00040846,-0.00001398,0.00136896,-0.00023420,-0.00053580,- 0.00657975,0.00034461,-0.00048827,0.00145099,-0.04033925,-0.07330859,0 .08399917,0.00032870,-0.00071799,0.00017929,-0.11119242,0.09932111,0.0 4233477,-0.01894889,0.02658302,0.00947682,0.00123023,0.00137998,0.0005 5777,-0.00002324,-0.00002403,-0.00008539,-0.00014189,-0.00101574,-0.00 014068,0.00044330,-0.00020048,-0.00020205,0.00049336,-0.00041504,0.000 14729,-0.00012281,0.00021093,0.00016836,0.00094372,-0.00002286,-0.0005 2857,0.00844018,-0.01250620,-0.00568113,0.12288034,-0.00129158,0.00187 843,0.00040582,0.10183796,-0.21415981,-0.06792777,0.00013670,-0.001402 43,-0.00038312,-0.00066711,0.00074204,0.00025804,-0.00012932,-0.000007 40,0.00006608,0.00007100,0.00045690,-0.00013448,0.00003039,0.00012382, 0.00008010,-0.00031473,0.00008948,-0.00058501,-0.00012489,0.00076770,- 0.00047460,-0.00043197,0.00156766,0.00077155,0.01306337,-0.02125886,-0 .00843898,-0.11165228,0.22923774,0.01627655,-0.02746243,-0.01474328,0. 04464842,-0.06951056,-0.07387710,-0.00779185,0.01093612,0.00235328,0.0 0053520,0.00016400,-0.00016857,0.00003584,-0.00003851,-0.00001526,0.00 014704,-0.00001060,0.00019800,0.00000792,0.00013835,-0.00002676,-0.000 41488,-0.00001753,0.00135739,0.00033500,0.00047969,0.00145163,-0.00025 223,0.00069410,-0.00655382,-0.00554940,0.00787081,0.00309801,-0.043668 69,0.07559845,0.08696032,-0.00056376,-0.00040561,-0.00036639,-0.020700 42,0.02647169,0.00442320,-0.10843160,0.04415826,0.00717691,0.01065315, -0.01288198,-0.00446870,0.00018474,0.00034356,0.00001403,-0.00160381,- 0.00454607,0.00069209,0.00047612,-0.00071670,0.00001768,-0.00009314,0. 00036789,0.00035115,-0.00004883,0.00020671,-0.00015593,-0.00034122,0.0 0077859,0.00008572,0.00124111,0.00066467,0.00055025,-0.00468702,0.0001 4364,-0.00283441,0.54751949,0.00003581,-0.00006439,0.00013976,0.005145 96,-0.00080200,0.00224791,0.04364865,-0.15051775,-0.01603893,0.0136196 3,-0.03315652,-0.00534407,0.00076420,0.00101667,-0.00082005,-0.0027187 9,-0.00360916,0.00110369,0.00114668,0.00147583,-0.00019041,-0.00004645 ,0.00008879,-0.00026293,0.00002507,0.00001401,-0.00009968,0.00023591,0 .00009637,-0.00007314,-0.00138377,0.00073902,-0.00013817,-0.00173820,0 .00082076,-0.00001383,0.05426213,0.50454749,0.00038049,0.00038851,0.00 113542,-0.00751771,0.01276357,0.00687947,0.00591394,-0.01521351,-0.068 78518,-0.00428296,0.00454277,0.00442948,-0.00008865,0.00017808,0.00004 879,0.00065221,0.00195897,0.00004062,0.00024323,-0.00046548,-0.0002959 3,0.00027290,-0.00019907,-0.00003546,-0.00003154,0.00017053,-0.0000555 4,-0.00049733,-0.00030453,-0.00049700,0.00053476,-0.00023143,-0.000176 15,-0.00362449,0.00050743,-0.00120736,0.02068994,-0.02713618,0.5572218 0,0.00003780,-0.00006106,0.00002116,0.00125956,0.00052362,-0.00032085, 0.00913508,0.01534951,-0.00441140,-0.00171190,0.00273278,0.00073512,-0 .00014775,-0.00000855,-0.00003975,0.00083099,0.00091454,-0.00005653,0. 00017179,0.00022622,0.00021989,0.00000810,-0.00001602,-0.00002027,-0.0 0000859,0.00000372,0.00008646,-0.00001824,-0.00002926,-0.00002886,-0.0 0015590,-0.00008282,0.00014514,0.00018230,-0.00016550,0.00011479,-0.12 088485,-0.11504165,0.03182354,0.12829549,0.00022286,0.00001669,0.00016 379,-0.00163919,0.00080144,-0.00015248,-0.01508375,-0.02383329,0.00716 847,0.00455934,-0.00343980,-0.00201771,0.00006237,0.00032595,0.0000821 7,-0.00087882,-0.00149306,0.00037913,0.00004338,0.00028353,-0.00005631 ,0.00002348,0.00001033,0.00004107,-0.00004249,0.00011535,-0.00015803,- 0.00001386,-0.00012373,0.00016230,0.00100919,0.00046831,0.00001808,0.0 0001027,0.00042972,-0.00025347,-0.11189493,-0.22363693,0.04925721,0.12 204327,0.24600604,-0.00022191,0.00008139,0.00000159,0.00003755,0.00057 728,-0.00008048,-0.00391046,-0.00716940,-0.00045901,0.00079848,-0.0011 6218,-0.00002080,-0.00009744,-0.00026528,0.00033304,-0.00006823,-0.000 42284,0.00068388,0.00025258,0.00023038,0.00001317,-0.00004354,-0.00002 325,-0.00001052,0.00008760,-0.00018011,0.00001189,0.00010910,0.0000630 6,-0.00020922,-0.00012311,0.00013766,0.00020106,-0.00008188,-0.0000977 7,-0.00005930,0.03170216,0.05177293,-0.06102491,-0.03581448,-0.0544232 4,0.06183127,-0.00062052,0.00082025,0.00005875,0.00031456,-0.00054974, 0.00008212,-0.00448636,-0.00094970,0.01593495,0.00020116,-0.00077424,- 0.00010141,0.00039226,0.00006715,-0.00020951,-0.00014684,-0.00006738,- 0.00010259,0.00001009,0.00000555,-0.00015232,0.00020700,-0.00024862,-0 .00020491,0.00002280,-0.00007485,-0.00008315,-0.00085133,-0.00002720,- 0.00092893,-0.00002572,0.00012816,0.00003785,0.00016286,-0.00000866,-0 .00016700,-0.05934026,0.00164937,0.05467228,-0.00390842,0.00131734,0.0 1622540,0.06089707,0.00028119,0.00011177,0.00034205,-0.00046411,0.0006 6706,0.00023622,0.00391313,-0.00011613,-0.02423565,-0.00035571,0.00098 708,-0.00016095,-0.00004596,-0.00076630,0.00024846,0.00000232,0.000321 40,0.00026368,0.00002264,-0.00006978,-0.00007994,-0.00011158,-0.000029 07,0.00009591,0.00007835,-0.00019226,0.00005716,0.00036824,0.00011464, 0.00014571,0.00002551,-0.00000458,0.00003936,-0.00018093,0.00000280,-0 .00001410,0.00135026,-0.04903100,-0.00318822,-0.00432313,0.00176144,0. 02612775,-0.00325202,0.04961277,-0.00096790,-0.00017554,-0.00070847,-0 .00010038,-0.00040843,-0.00044609,0.00194818,-0.00045235,-0.00857873,- 0.00000497,0.00083846,0.00006149,-0.00020678,-0.00028128,0.00075105,-0 .00003843,-0.00008301,0.00033659,0.00009056,-0.00001197,-0.00005506,-0 .00022400,0.00032268,0.00014830,0.00003415,0.00003888,0.00004330,-0.00 099231,0.00084351,0.00028034,-0.00008379,-0.00006723,-0.00001585,0.000 12323,-0.00001137,0.00006269,0.05524816,-0.00362638,-0.29019663,0.0008 5076,0.00015950,-0.00592573,-0.06068843,0.00453480,0.31927154,0.000235 48,0.00000377,0.00049639,-0.00036037,0.00358904,0.00183974,-0.01720045 ,0.00027605,-0.00934307,0.00048290,-0.00116597,0.00021315,0.00001044,- 0.00002307,0.00008989,0.00017593,-0.00005001,0.00025506,0.00074783,0.0 0038901,0.00001181,0.00004551,-0.00007736,-0.00008641,-0.00000375,0.00 006226,-0.00007445,0.00006593,-0.00018799,-0.00006403,0.00044086,-0.00 002567,0.00000941,-0.00101108,0.00031078,-0.00066488,-0.23962305,-0.00 071978,-0.11759024,-0.01343489,0.00033222,-0.00828280,0.00789061,-0.00 017112,0.00386820,0.26051193,-0.00003581,-0.00002682,-0.00052209,0.001 62385,-0.00458566,-0.00200032,0.02462910,-0.00083516,0.01525767,0.0007 0150,0.00145571,0.00050328,-0.00000139,-0.00007198,0.00001310,-0.00023 206,0.00028271,-0.00022123,-0.00037034,-0.00050814,-0.00026039,-0.0000 3437,0.00005585,0.00007997,-0.00002753,0.00001652,0.00005860,-0.000151 97,0.00010217,0.00019288,0.00020901,0.00013089,-0.00013517,0.00161267, 0.00018484,0.00061255,-0.00293463,-0.04762789,-0.00107584,-0.02212091, 0.00088558,-0.01487784,-0.00036419,-0.00098850,0.00014365,-0.00184391, 0.05107305,-0.00011825,-0.00032889,-0.00022106,0.00125673,-0.00166974, -0.00030613,0.00814891,-0.00090518,0.00207530,0.00002857,0.00022518,-0 .00028215,-0.00015361,0.00007738,-0.00005340,0.00021449,0.00006487,0.0 0000986,0.00000050,0.00024467,0.00029370,-0.00014021,0.00020486,0.0001 1458,-0.00000466,0.00006387,0.00001386,-0.00000951,0.00036059,0.000372 51,-0.00019676,-0.00008015,-0.00003106,0.00044192,-0.00013553,0.000514 66,-0.12043159,0.00122117,-0.11795631,0.00756708,-0.00066025,0.0039808 7,-0.02679384,-0.00010055,-0.01541426,0.12934097,0.00149133,0.12580726 ,-0.00203885,-0.00001907,-0.00055627,0.00149775,0.00022364,-0.02139992 ,-0.03259683,-0.00004303,0.00424166,-0.00366756,-0.00151911,0.01809043 ,-0.00064136,-0.00285782,0.00106174,0.00034925,0.00006571,-0.00057322, 0.00100601,0.00065019,0.00086145,0.00001417,0.00000732,-0.00084806,0.0 0000312,0.00028299,-0.00039367,0.00000576,-0.00027630,-0.00040599,0.00 100021,0.00082887,-0.00072744,0.00102239,-0.00080780,-0.00075742,-0.00 375663,0.00111521,0.01844961,0.00034943,-0.00007068,-0.00056902,-0.000 71896,0.00286291,0.00114374,0.00102616,-0.00065901,0.00084926,0.037145 92,0.00003729,0.00116523,-0.00001390,-0.00000456,-0.00015941,0.0002074 5,-0.00004002,-0.03239945,0.00025770,-0.00482082,-0.00094169,0.0227858 9,-0.00234807,-0.00257745,0.00172291,-0.00005395,0.00142088,0.00037304 ,0.00070658,0.00049023,0.00007489,0.00000003,0.00016411,0.00001708,-0. 00011079,0.00008976,-0.00043941,0.00010470,0.00008223,0.00043350,0.000 63959,0.00057439,-0.00083901,-0.00064424,0.00052660,0.00082695,0.00463 253,-0.00035332,-0.02195284,0.00005525,0.00142244,-0.00036853,0.002328 77,-0.00238133,-0.00176393,-0.00069825,0.00045682,-0.00007362,0.000215 97,0.03241996,-0.00623213,-0.00005802,0.00217961,0.00179633,0.00038243 ,-0.03753832,0.00388861,0.00025543,-0.05547760,0.00716808,0.00340997,- 0.02902486,0.00231020,0.00428973,0.00050399,-0.00086863,-0.00028913,0. 00073478,0.00000602,-0.00075170,0.00106858,-0.00011664,0.00002278,-0.0 0221594,0.00024376,0.00019548,0.00008245,0.00024876,-0.00019178,0.0000 8710,0.00060317,-0.00049444,0.00062982,0.00058341,0.00050114,0.0006554 6,0.00730575,-0.00274170,-0.02952510,-0.00087181,0.00028978,0.00073321 ,0.00242074,-0.00431167,0.00038551,-0.00001874,0.00073987,0.00108178,- 0.01846689,-0.00124818,0.14563953\\0.00000545,0.00000202,0.00001180,0. 00000103,-0.00000459,-0.00001352,-0.00000494,0.00000437,0.00003612,-0. 00000265,-0.00000173,-0.00000682,-0.00000210,-0.00000344,-0.00000092,0 .00000003,0.00000368,0.00000229,0.00000637,0.00000134,0.00000296,-0.00 000444,-0.00000014,0.00000330,0.00000014,0.00000341,-0.00000378,-0.000 00036,-0.00000250,-0.00000248,-0.00000352,-0.00000448,0.00000699,-0.00 000045,0.00000237,0.00000576,-0.00000419,0.00000155,-0.00000496,-0.000 00019,-0.00000405,0.00000202,-0.00000237,0.00000332,-0.00000070,0.0000 0607,-0.00000132,0.00000207,0.00000610,0.00000018,-0.00004015\\\@ The archive entry for this job was punched. IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 27 minutes 18.5 seconds. Elapsed time: 0 days 0 hours 27 minutes 26.9 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 17:30:57 2025.