Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286783/Gau-19782.inp" -scrdir="/scratch/webmo-13362/286783/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19783. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Sep-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ----------------------- C4H9Cl S-2-chlorobutane ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.76 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 180. D8 -60. D9 60. D10 60. D11 -60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.76 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.09 estimate D2E/DX2 ! ! R12 R(9,11) 1.09 estimate D2E/DX2 ! ! R13 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(13,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,1,9,10) -60.0 estimate D2E/DX2 ! ! D14 D(13,1,9,11) 60.0 estimate D2E/DX2 ! ! D15 D(13,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,9,10) 60.0 estimate D2E/DX2 ! ! D17 D(14,1,9,11) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,9,12) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D22 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D24 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D25 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D26 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D27 D(8,2,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 1 0 -1.451926 0.000000 -1.603333 11 1 0 -1.965757 -0.889981 -0.150000 12 1 0 -1.965757 0.889981 -0.150000 13 17 0 0.829672 -1.437034 -0.586667 14 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 C 1.540000 2.514809 3.875582 4.669429 4.162607 10 H 2.163046 3.462461 4.669429 5.564459 4.828941 11 H 2.163046 2.740870 4.162607 4.828941 4.340783 12 H 2.163046 2.740870 4.162607 4.828941 4.691553 13 Cl 1.760000 2.697431 3.069506 4.045388 2.602531 14 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 H 4.828941 3.737486 3.737486 1.090000 0.000000 11 H 4.691553 3.080996 2.514809 1.090000 1.779963 12 H 4.340783 2.514809 3.080996 1.090000 1.779963 13 Cl 3.448028 3.663345 2.881730 2.697431 2.881730 14 H 2.514809 2.488748 3.059760 2.163046 2.488748 11 12 13 14 11 H 0.000000 12 H 1.779963 0.000000 13 Cl 2.881730 3.663345 0.000000 14 H 3.059760 2.488748 2.358948 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.312834 0.393043 0.391158 2 6 0 -0.988333 0.827015 -0.309007 3 6 0 -2.134185 -0.113371 0.108482 4 1 0 -3.055142 0.193792 -0.387090 5 1 0 -1.889262 -1.135303 -0.180941 6 1 0 -2.269179 -0.064197 1.188972 7 1 0 -1.233257 1.848948 -0.019584 8 1 0 -0.853340 0.777842 -1.389497 9 6 0 1.458687 1.333428 -0.026331 10 1 0 2.379643 1.026266 0.469241 11 1 0 1.593680 1.284255 -1.106821 12 1 0 1.213763 2.355361 0.263092 13 17 0 0.708308 -1.257051 -0.076167 14 1 0 0.177841 0.442216 1.471648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115444 3.3187302 2.0996969 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.8497536668 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.39D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.051202078 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0047 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52798 -10.24419 -10.19061 -10.18506 -10.17200 Alpha occ. eigenvalues -- -9.44562 -7.20918 -7.19982 -7.19970 -0.87223 Alpha occ. eigenvalues -- -0.76738 -0.72824 -0.63421 -0.57954 -0.48426 Alpha occ. eigenvalues -- -0.44911 -0.43386 -0.42465 -0.38724 -0.37458 Alpha occ. eigenvalues -- -0.35604 -0.34925 -0.33732 -0.29122 -0.28681 Alpha virt. eigenvalues -- 0.04856 0.09080 0.12135 0.12611 0.15894 Alpha virt. eigenvalues -- 0.16301 0.17756 0.17823 0.18488 0.19744 Alpha virt. eigenvalues -- 0.22015 0.22338 0.24047 0.40304 0.44127 Alpha virt. eigenvalues -- 0.46261 0.49435 0.49576 0.51570 0.54490 Alpha virt. eigenvalues -- 0.56086 0.59052 0.61376 0.62845 0.65228 Alpha virt. eigenvalues -- 0.70904 0.74081 0.77798 0.82802 0.85499 Alpha virt. eigenvalues -- 0.87836 0.89180 0.89887 0.90600 0.92344 Alpha virt. eigenvalues -- 0.92815 0.93970 0.97336 0.97736 0.99293 Alpha virt. eigenvalues -- 1.00880 1.04481 1.10952 1.17868 1.39393 Alpha virt. eigenvalues -- 1.43971 1.45676 1.49624 1.64358 1.67781 Alpha virt. eigenvalues -- 1.84684 1.86005 1.89509 1.94974 1.98104 Alpha virt. eigenvalues -- 2.00191 2.06056 2.17965 2.22489 2.25361 Alpha virt. eigenvalues -- 2.28837 2.34171 2.38867 2.39412 2.51476 Alpha virt. eigenvalues -- 2.63116 2.74175 4.10468 4.22825 4.28777 Alpha virt. eigenvalues -- 4.37249 4.51002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098292 0.365382 -0.053236 0.005219 -0.009150 -0.005387 2 C 0.365382 5.038059 0.374571 -0.030533 -0.033562 -0.038194 3 C -0.053236 0.374571 5.082792 0.371669 0.383240 0.378548 4 H 0.005219 -0.030533 0.371669 0.572094 -0.026967 -0.029341 5 H -0.009150 -0.033562 0.383240 -0.026967 0.529394 -0.028963 6 H -0.005387 -0.038194 0.378548 -0.029341 -0.028963 0.574850 7 H -0.031497 0.366190 -0.036672 -0.002454 0.004767 -0.003933 8 H -0.041155 0.377820 -0.037199 -0.002923 -0.003889 0.005208 9 C 0.359979 -0.051374 0.005112 -0.000154 0.000182 0.000073 10 H -0.032590 0.005151 -0.000190 0.000003 0.000003 0.000001 11 H -0.036374 -0.006370 0.000028 0.000002 0.000007 0.000009 12 H -0.027828 -0.003089 -0.000015 -0.000008 -0.000008 -0.000001 13 Cl 0.238702 -0.069718 -0.014688 0.000229 0.011118 -0.000103 14 H 0.372251 -0.045330 -0.004514 -0.000058 -0.000083 0.005761 7 8 9 10 11 12 1 C -0.031497 -0.041155 0.359979 -0.032590 -0.036374 -0.027828 2 C 0.366190 0.377820 -0.051374 0.005151 -0.006370 -0.003089 3 C -0.036672 -0.037199 0.005112 -0.000190 0.000028 -0.000015 4 H -0.002454 -0.002923 -0.000154 0.000003 0.000002 -0.000008 5 H 0.004767 -0.003889 0.000182 0.000003 0.000007 -0.000008 6 H -0.003933 0.005208 0.000073 0.000001 0.000009 -0.000001 7 H 0.589349 -0.032612 -0.003536 -0.000045 -0.000136 0.003241 8 H -0.032612 0.576511 -0.004731 -0.000028 0.005239 -0.000074 9 C -0.003536 -0.004731 5.127157 0.372811 0.379227 0.361034 10 H -0.000045 -0.000028 0.372811 0.551546 -0.027293 -0.027761 11 H -0.000136 0.005239 0.379227 -0.027293 0.545079 -0.027784 12 H 0.003241 -0.000074 0.361034 -0.027761 -0.027784 0.567556 13 Cl 0.005738 0.000008 -0.070086 0.000326 0.000294 0.005704 14 H -0.002271 0.005755 -0.043812 -0.003207 0.005192 -0.001539 13 14 1 C 0.238702 0.372251 2 C -0.069718 -0.045330 3 C -0.014688 -0.004514 4 H 0.000229 -0.000058 5 H 0.011118 -0.000083 6 H -0.000103 0.005761 7 H 0.005738 -0.002271 8 H 0.000008 0.005755 9 C -0.070086 -0.043812 10 H 0.000326 -0.003207 11 H 0.000294 0.005192 12 H 0.005704 -0.001539 13 Cl 17.015405 -0.049732 14 H -0.049732 0.584720 Mulliken charges: 1 1 C -0.202608 2 C -0.249002 3 C -0.449445 4 H 0.143221 5 H 0.173909 6 H 0.141473 7 H 0.143872 8 H 0.152070 9 C -0.431881 10 H 0.161274 11 H 0.162879 12 H 0.150569 13 Cl -0.073197 14 H 0.176866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025742 2 C 0.046939 3 C 0.009158 9 C 0.042841 13 Cl -0.073197 Electronic spatial extent (au): = 625.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4926 Y= 1.8434 Z= 0.3623 Tot= 1.9421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0373 YY= -40.1445 ZZ= -38.7841 XY= 0.7789 XZ= 0.3426 YZ= 0.4711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3820 YY= -0.4892 ZZ= 0.8712 XY= 0.7789 XZ= 0.3426 YZ= 0.4711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5965 YYY= -3.9182 ZZZ= 0.4960 XYY= 0.3159 XXY= 0.1240 XXZ= -0.4376 XZZ= 0.8361 YZZ= -0.5261 YYZ= -0.5116 XYZ= 0.1467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.6838 YYYY= -293.1704 ZZZZ= -77.5845 XXXY= -5.9336 XXXZ= 5.1727 YYYX= -6.5069 YYYZ= 5.6590 ZZZX= -1.2947 ZZZY= -0.1071 XXYY= -128.4147 XXZZ= -88.5291 YYZZ= -65.5415 XXYZ= 0.5229 YYXZ= -0.7245 ZZXY= -0.7626 N-N= 2.368497536668D+02 E-N=-1.931946023845D+03 KE= 6.151729933053D+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 -0.036271966 0.015828978 0.019359914 2 6 0.024840453 -0.001300794 -0.007028695 3 6 -0.012748101 -0.000174832 0.004684538 4 1 0.004161335 0.000640508 0.003617043 5 1 0.003734326 0.000304802 0.002386157 6 1 0.004787164 0.002341455 0.000725225 7 1 -0.004824300 0.002671043 -0.000168031 8 1 -0.004844929 -0.001621046 0.000937044 9 6 0.013087826 -0.000581823 -0.003683213 10 1 -0.004202706 -0.000093440 -0.002950949 11 1 -0.003031322 -0.001576176 -0.000304055 12 1 -0.002550661 0.002887639 0.000579861 13 17 0.012618221 -0.018682334 -0.015223821 14 1 0.005244660 -0.000643980 -0.002931018 ------------------------------------------------------------------- Cartesian Forces: Max 0.036271966 RMS 0.009692389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026277334 RMS 0.005680656 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03840 0.04556 Eigenvalues --- 0.04896 0.05255 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07655 0.08673 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.21948 0.23246 0.28519 0.28519 Eigenvalues --- 0.28519 0.29539 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.11314398D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09289646 RMS(Int)= 0.00331687 Iteration 2 RMS(Cart)= 0.00432540 RMS(Int)= 0.00090263 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00090260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00515 0.00000 0.01738 0.01738 2.92756 R2 2.91018 -0.00099 0.00000 -0.00335 -0.00335 2.90683 R3 3.32592 0.02628 0.00000 0.08573 0.08573 3.41164 R4 2.05980 0.00292 0.00000 0.00814 0.00814 2.06794 R5 2.91018 0.00374 0.00000 0.01264 0.01264 2.92281 R6 2.05980 0.00440 0.00000 0.01225 0.01225 2.07205 R7 2.05980 0.00392 0.00000 0.01091 0.01091 2.07071 R8 2.05980 0.00362 0.00000 0.01007 0.01007 2.06987 R9 2.05980 0.00072 0.00000 0.00199 0.00199 2.06179 R10 2.05980 0.00393 0.00000 0.01093 0.01093 2.07074 R11 2.05980 0.00295 0.00000 0.00821 0.00821 2.06801 R12 2.05980 0.00262 0.00000 0.00728 0.00728 2.06708 R13 2.05980 0.00375 0.00000 0.01045 0.01045 2.07025 A1 1.91063 0.00617 0.00000 0.04451 0.04353 1.95416 A2 1.91063 0.00562 0.00000 0.05466 0.05416 1.96479 A3 1.91063 -0.00313 0.00000 -0.01611 -0.01543 1.89521 A4 1.91063 -0.00513 0.00000 -0.01170 -0.01441 1.89622 A5 1.91063 -0.00097 0.00000 -0.01565 -0.01571 1.89492 A6 1.91063 -0.00257 0.00000 -0.05571 -0.05583 1.85480 A7 1.91063 0.02358 0.00000 0.11580 0.11476 2.02539 A8 1.91063 -0.00881 0.00000 -0.05575 -0.05576 1.85487 A9 1.91063 -0.00702 0.00000 -0.01746 -0.02158 1.88905 A10 1.91063 -0.00621 0.00000 -0.02551 -0.02347 1.88716 A11 1.91063 -0.00407 0.00000 0.01555 0.01384 1.92448 A12 1.91063 0.00252 0.00000 -0.03263 -0.03406 1.87657 A13 1.91063 0.00422 0.00000 0.02349 0.02322 1.93385 A14 1.91063 0.00481 0.00000 0.02968 0.02929 1.93992 A15 1.91063 0.00348 0.00000 0.01990 0.01963 1.93026 A16 1.91063 -0.00440 0.00000 -0.02490 -0.02528 1.88535 A17 1.91063 -0.00430 0.00000 -0.02831 -0.02846 1.88217 A18 1.91063 -0.00380 0.00000 -0.01986 -0.02023 1.89041 A19 1.91063 0.00559 0.00000 0.03435 0.03415 1.94478 A20 1.91063 0.00210 0.00000 0.01209 0.01192 1.92256 A21 1.91063 -0.00003 0.00000 -0.00169 -0.00170 1.90893 A22 1.91063 -0.00341 0.00000 -0.01685 -0.01719 1.89344 A23 1.91063 -0.00273 0.00000 -0.01564 -0.01569 1.89494 A24 1.91063 -0.00152 0.00000 -0.01226 -0.01224 1.89840 D1 3.14159 0.00225 0.00000 0.10888 0.11011 -3.03148 D2 -1.04720 0.00369 0.00000 0.11441 0.11408 -0.93311 D3 1.04720 -0.00291 0.00000 0.02962 0.03097 1.07817 D4 1.04720 0.00131 0.00000 0.06248 0.06207 1.10927 D5 3.14159 0.00275 0.00000 0.06801 0.06605 -3.07554 D6 -1.04720 -0.00385 0.00000 -0.01678 -0.01707 -1.06427 D7 -1.04720 0.00293 0.00000 0.10711 0.10773 -0.93947 D8 1.04720 0.00437 0.00000 0.11264 0.11170 1.15890 D9 3.14159 -0.00223 0.00000 0.02785 0.02859 -3.11301 D10 3.14159 -0.00284 0.00000 -0.02932 -0.02926 3.11233 D11 -1.04720 -0.00231 0.00000 -0.02152 -0.02129 -1.06849 D12 1.04720 -0.00290 0.00000 -0.03016 -0.03005 1.01714 D13 -1.04720 0.00468 0.00000 0.05772 0.05723 -0.98997 D14 1.04720 0.00521 0.00000 0.06552 0.06520 1.11239 D15 3.14159 0.00462 0.00000 0.05688 0.05644 -3.08516 D16 1.04720 -0.00220 0.00000 -0.02726 -0.02705 1.02015 D17 3.14159 -0.00167 0.00000 -0.01946 -0.01908 3.12251 D18 -1.04720 -0.00226 0.00000 -0.02811 -0.02784 -1.07504 D19 3.14159 -0.00161 0.00000 -0.04307 -0.04389 3.09770 D20 -1.04720 -0.00147 0.00000 -0.04101 -0.04177 -1.08897 D21 1.04720 -0.00106 0.00000 -0.03497 -0.03568 1.01152 D22 1.04720 -0.00146 0.00000 -0.03008 -0.03036 1.01684 D23 3.14159 -0.00132 0.00000 -0.02802 -0.02824 3.11335 D24 -1.04720 -0.00091 0.00000 -0.02198 -0.02214 -1.06934 D25 -1.04720 0.00174 0.00000 0.01599 0.01692 -1.03028 D26 1.04720 0.00188 0.00000 0.01805 0.01904 1.06623 D27 3.14159 0.00230 0.00000 0.02409 0.02513 -3.11646 Item Value Threshold Converged? Maximum Force 0.026277 0.000450 NO RMS Force 0.005681 0.000300 NO Maximum Displacement 0.329698 0.001800 NO RMS Displacement 0.092245 0.001200 NO Predicted change in Energy=-6.277592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026409 -0.053066 -0.028629 2 6 0 0.056116 -0.049185 1.518365 3 6 0 1.477597 0.032782 2.122444 4 1 0 1.433670 0.074604 3.216090 5 1 0 2.075355 -0.835664 1.841578 6 1 0 1.993783 0.933799 1.772492 7 1 0 -0.508337 0.828878 1.854022 8 1 0 -0.464227 -0.938324 1.891720 9 6 0 -1.479663 0.020088 -0.527468 10 1 0 -1.526311 0.046581 -1.620498 11 1 0 -2.042591 -0.849965 -0.177277 12 1 0 -1.953066 0.927157 -0.135936 13 17 0 0.763029 -1.502053 -0.761135 14 1 0 0.516895 0.817316 -0.409101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549198 0.000000 3 C 2.626122 1.546686 0.000000 4 H 3.560383 2.189806 1.095327 0.000000 5 H 2.920196 2.190969 1.091054 1.769077 0.000000 6 H 2.880818 2.187554 1.095786 1.770853 1.772690 7 H 2.134117 1.096480 2.156329 2.489086 3.073487 8 H 2.159422 1.095773 2.183337 2.526260 2.542151 9 C 1.538226 2.559072 3.970841 4.743912 4.356931 10 H 2.189449 3.516491 4.799299 5.670525 5.073099 11 H 2.173047 2.814431 4.296473 4.945114 4.586225 12 H 2.164338 2.779706 4.203526 4.840754 4.821439 13 Cl 1.805365 2.794042 3.343853 4.330581 2.990049 14 H 1.094305 2.162930 2.819070 3.812362 3.197920 6 7 8 9 10 6 H 0.000000 7 H 2.505646 0.000000 8 H 3.092066 1.768154 0.000000 9 C 4.264916 2.696129 2.793230 0.000000 10 H 4.968964 3.704126 3.799176 1.094346 0.000000 11 H 4.824493 3.049365 2.603803 1.093853 1.775733 12 H 4.384034 2.461064 3.131780 1.095528 1.778049 13 Cl 3.723896 3.726750 2.976843 2.720511 2.894452 14 H 2.637065 2.484545 3.055920 2.153097 2.497240 11 12 13 14 11 H 0.000000 12 H 1.779856 0.000000 13 Cl 2.938982 3.697176 0.000000 14 H 3.063420 2.487447 2.358810 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.261715 0.416554 0.354522 2 6 0 -1.113287 0.666620 -0.313946 3 6 0 -2.257357 -0.284075 0.109755 4 1 0 -3.196883 -0.003967 -0.378682 5 1 0 -2.031363 -1.316771 -0.160184 6 1 0 -2.415471 -0.238106 1.193098 7 1 0 -1.403346 1.689732 -0.046783 8 1 0 -0.976892 0.635564 -1.400753 9 6 0 1.286141 1.503728 -0.012551 10 1 0 2.244835 1.334844 0.487426 11 1 0 1.455375 1.512647 -1.093196 12 1 0 0.901507 2.483226 0.292118 13 17 0 0.954829 -1.195959 -0.068248 14 1 0 0.126875 0.417171 1.440488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134556 2.9582889 1.9438891 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.4798501387 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.78D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998317 0.002196 0.002389 -0.057906 Ang= 6.65 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.055787494 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0050 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 -0.011338590 0.013800598 0.009323987 2 6 0.007963843 -0.002704158 -0.004130319 3 6 -0.007339948 -0.000299049 -0.005673647 4 1 -0.001080420 0.000021052 -0.000264108 5 1 0.001461390 -0.001443978 -0.000882220 6 1 0.000867628 0.000116654 -0.000061258 7 1 -0.002583400 0.000156246 -0.000251215 8 1 -0.000663198 -0.000142405 0.001315459 9 6 0.005418556 -0.001571922 0.002231249 10 1 0.000599720 -0.000083151 0.000630105 11 1 -0.001344726 -0.000128620 -0.000046679 12 1 -0.000665176 0.000366286 0.000158924 13 17 0.005686236 -0.006183837 -0.000781900 14 1 0.003018085 -0.001903715 -0.001568379 ------------------------------------------------------------------- Cartesian Forces: Max 0.013800598 RMS 0.004146843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010012140 RMS 0.002511848 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.59D-03 DEPred=-6.28D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0576D+00 Trust test= 7.30D-01 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00258 0.03245 0.04235 Eigenvalues --- 0.04741 0.04895 0.05430 0.05464 0.05500 Eigenvalues --- 0.05664 0.08651 0.09209 0.12542 0.15444 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16112 Eigenvalues --- 0.17585 0.21962 0.23372 0.26893 0.28519 Eigenvalues --- 0.28536 0.33687 0.34595 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35789 RFO step: Lambda=-1.63802198D-03 EMin= 2.36814743D-03 Quartic linear search produced a step of -0.09721. Iteration 1 RMS(Cart)= 0.03045245 RMS(Int)= 0.00046159 Iteration 2 RMS(Cart)= 0.00058546 RMS(Int)= 0.00015058 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92756 -0.01001 -0.00169 -0.02694 -0.02863 2.89893 R2 2.90683 -0.00482 0.00033 -0.01605 -0.01573 2.89110 R3 3.41164 0.00777 -0.00833 0.04616 0.03782 3.44947 R4 2.06794 0.00053 -0.00079 0.00351 0.00272 2.07066 R5 2.92281 -0.00837 -0.00123 -0.02303 -0.02426 2.89855 R6 2.07205 0.00138 -0.00119 0.00679 0.00560 2.07765 R7 2.07071 0.00088 -0.00106 0.00515 0.00409 2.07480 R8 2.06987 -0.00022 -0.00098 0.00209 0.00111 2.07098 R9 2.06179 0.00218 -0.00019 0.00615 0.00595 2.06775 R10 2.07074 0.00052 -0.00106 0.00423 0.00317 2.07390 R11 2.06801 -0.00066 -0.00080 0.00047 -0.00032 2.06769 R12 2.06708 0.00078 -0.00071 0.00393 0.00322 2.07030 R13 2.07025 0.00065 -0.00102 0.00443 0.00341 2.07366 A1 1.95416 0.00086 -0.00423 0.01799 0.01359 1.96775 A2 1.96479 -0.00465 -0.00526 -0.02097 -0.02618 1.93861 A3 1.89521 0.00115 0.00150 0.01119 0.01203 1.90724 A4 1.89622 0.00312 0.00140 0.00639 0.00823 1.90445 A5 1.89492 0.00058 0.00153 0.02090 0.02203 1.91695 A6 1.85480 -0.00103 0.00543 -0.03686 -0.03146 1.82334 A7 2.02539 -0.00609 -0.01116 0.00462 -0.00642 2.01897 A8 1.85487 0.00070 0.00542 -0.01265 -0.00720 1.84767 A9 1.88905 0.00276 0.00210 0.00269 0.00518 1.89423 A10 1.88716 0.00337 0.00228 0.01674 0.01882 1.90599 A11 1.92448 0.00098 -0.00135 0.00110 -0.00009 1.92439 A12 1.87657 -0.00154 0.00331 -0.01464 -0.01119 1.86538 A13 1.93385 -0.00174 -0.00226 -0.00413 -0.00634 1.92751 A14 1.93992 0.00031 -0.00285 0.00922 0.00639 1.94631 A15 1.93026 0.00112 -0.00191 0.01163 0.00974 1.94000 A16 1.88535 0.00068 0.00246 -0.00347 -0.00097 1.88438 A17 1.88217 0.00031 0.00277 -0.00574 -0.00295 1.87923 A18 1.89041 -0.00067 0.00197 -0.00838 -0.00643 1.88398 A19 1.94478 -0.00122 -0.00332 0.00124 -0.00206 1.94272 A20 1.92256 0.00167 -0.00116 0.01329 0.01213 1.93469 A21 1.90893 0.00047 0.00017 0.00197 0.00212 1.91105 A22 1.89344 -0.00022 0.00167 -0.00542 -0.00372 1.88972 A23 1.89494 0.00016 0.00153 -0.00492 -0.00339 1.89155 A24 1.89840 -0.00089 0.00119 -0.00667 -0.00551 1.89288 D1 -3.03148 -0.00098 -0.01070 -0.04303 -0.05395 -3.08544 D2 -0.93311 0.00004 -0.01109 -0.02811 -0.03926 -0.97238 D3 1.07817 -0.00007 -0.00301 -0.05010 -0.05334 1.02483 D4 1.10927 -0.00226 -0.00603 -0.04934 -0.05526 1.05401 D5 -3.07554 -0.00124 -0.00642 -0.03442 -0.04057 -3.11612 D6 -1.06427 -0.00135 0.00166 -0.05641 -0.05465 -1.11891 D7 -0.93947 0.00103 -0.01047 0.00146 -0.00906 -0.94853 D8 1.15890 0.00205 -0.01086 0.01638 0.00563 1.16453 D9 -3.11301 0.00195 -0.00278 -0.00561 -0.00844 -3.12145 D10 3.11233 0.00174 0.00284 0.02053 0.02347 3.13580 D11 -1.06849 0.00179 0.00207 0.02344 0.02558 -1.04291 D12 1.01714 0.00200 0.00292 0.02459 0.02761 1.04475 D13 -0.98997 -0.00136 -0.00556 0.01079 0.00530 -0.98466 D14 1.11239 -0.00131 -0.00634 0.01369 0.00741 1.11981 D15 -3.08516 -0.00109 -0.00549 0.01484 0.00944 -3.07571 D16 1.02015 -0.00060 0.00263 -0.01827 -0.01579 1.00436 D17 3.12251 -0.00055 0.00185 -0.01536 -0.01368 3.10883 D18 -1.07504 -0.00034 0.00271 -0.01421 -0.01165 -1.08669 D19 3.09770 -0.00009 0.00427 0.00337 0.00770 3.10541 D20 -1.08897 -0.00019 0.00406 0.00235 0.00646 -1.08251 D21 1.01152 -0.00008 0.00347 0.00567 0.00921 1.02073 D22 1.01684 0.00045 0.00295 0.00423 0.00722 1.02406 D23 3.11335 0.00036 0.00274 0.00321 0.00597 3.11933 D24 -1.06934 0.00047 0.00215 0.00652 0.00872 -1.06062 D25 -1.03028 -0.00021 -0.00164 0.01145 0.00971 -1.02057 D26 1.06623 -0.00031 -0.00185 0.01043 0.00847 1.07470 D27 -3.11646 -0.00020 -0.00244 0.01375 0.01122 -3.10525 Item Value Threshold Converged? Maximum Force 0.010012 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.100283 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-8.659876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036228 -0.023126 -0.011956 2 6 0 0.052686 -0.028989 1.519501 3 6 0 1.470442 0.016180 2.103129 4 1 0 1.432812 0.045698 3.198002 5 1 0 2.053658 -0.861671 1.808985 6 1 0 2.010007 0.909692 1.764119 7 1 0 -0.505455 0.856331 1.856339 8 1 0 -0.486000 -0.908084 1.896955 9 6 0 -1.478742 0.009659 -0.520562 10 1 0 -1.514687 0.019146 -1.614104 11 1 0 -2.037119 -0.863726 -0.166081 12 1 0 -1.977176 0.914374 -0.150159 13 17 0 0.816097 -1.471536 -0.724461 14 1 0 0.515546 0.839000 -0.403039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534048 0.000000 3 C 2.597150 1.533849 0.000000 4 H 3.530814 2.174325 1.095916 0.000000 5 H 2.895964 2.186560 1.094205 1.771478 0.000000 6 H 2.865601 2.184506 1.097462 1.770779 1.772469 7 H 2.117580 1.099442 2.161233 2.492803 3.082666 8 H 2.151601 1.097935 2.173577 2.506843 2.541605 9 C 1.529903 2.551200 3.947339 4.722940 4.320168 10 H 2.180483 3.504063 4.767476 5.643121 5.022595 11 H 2.175760 2.811630 4.269255 4.917777 4.542615 12 H 2.159927 2.792497 4.215463 4.857242 4.820809 13 Cl 1.825380 2.774726 3.261401 4.250653 2.884761 14 H 1.095747 2.159584 2.805305 3.799763 3.186082 6 7 8 9 10 6 H 0.000000 7 H 2.517718 0.000000 8 H 3.090632 1.764989 0.000000 9 C 4.266287 2.704403 2.769869 0.000000 10 H 4.962754 3.709906 3.774319 1.094174 0.000000 11 H 4.821817 3.065090 2.581483 1.095556 1.774590 12 H 4.422907 2.489049 3.120197 1.097335 1.777207 13 Cl 3.645367 3.718332 2.980731 2.738941 2.906226 14 H 2.633436 2.479422 3.057020 2.163055 2.502136 11 12 13 14 11 H 0.000000 12 H 1.779182 0.000000 13 Cl 2.970195 3.718166 0.000000 14 H 3.077585 2.506650 2.352066 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.276885 0.435778 0.359378 2 6 0 -1.081552 0.715801 -0.296014 3 6 0 -2.219170 -0.233508 0.100632 4 1 0 -3.154352 0.065392 -0.386324 5 1 0 -2.001211 -1.265200 -0.191583 6 1 0 -2.388290 -0.217730 1.184870 7 1 0 -1.349226 1.742021 -0.006190 8 1 0 -0.949596 0.716529 -1.385991 9 6 0 1.341095 1.466814 -0.021446 10 1 0 2.297658 1.248361 0.462789 11 1 0 1.500082 1.480960 -1.105312 12 1 0 1.013366 2.465233 0.294618 13 17 0 0.880754 -1.232749 -0.068839 14 1 0 0.155197 0.411857 1.448084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302094 3.0646350 1.9716617 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1879849945 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.64D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.001726 -0.000982 0.017312 Ang= -2.00 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.056853660 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0050 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 -0.003512701 0.006621155 0.002855453 2 6 0.001245225 -0.001612150 -0.001284999 3 6 -0.001066749 0.000605316 -0.001068631 4 1 -0.000221076 0.000091639 -0.000350773 5 1 -0.000444394 0.000075837 -0.000243929 6 1 -0.000105934 -0.000393284 -0.000027748 7 1 -0.000535978 -0.000432494 0.000607044 8 1 0.000144435 0.000367981 0.000370867 9 6 0.002039450 -0.000801472 0.000201564 10 1 0.000279608 0.000101694 0.000425859 11 1 0.000229361 0.000371980 0.000064973 12 1 0.000154974 -0.000249832 0.000000084 13 17 0.001664469 -0.003527848 -0.001108989 14 1 0.000129311 -0.001218522 -0.000440774 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621155 RMS 0.001528005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006142 RMS 0.000862166 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-03 DEPred=-8.66D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7745D-01 Trust test= 1.23D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00270 0.03241 0.03706 Eigenvalues --- 0.04760 0.05114 0.05380 0.05426 0.05501 Eigenvalues --- 0.05616 0.08774 0.09621 0.12599 0.15404 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16124 Eigenvalues --- 0.17559 0.19725 0.23307 0.24011 0.28519 Eigenvalues --- 0.28750 0.31495 0.34775 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34915 Eigenvalues --- 0.35502 RFO step: Lambda=-3.83268729D-04 EMin= 2.36823803D-03 Quartic linear search produced a step of 0.27342. Iteration 1 RMS(Cart)= 0.04326229 RMS(Int)= 0.00068479 Iteration 2 RMS(Cart)= 0.00104360 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00006127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89893 -0.00205 -0.00783 -0.00517 -0.01300 2.88593 R2 2.89110 -0.00279 -0.00430 -0.01057 -0.01487 2.87623 R3 3.44947 0.00401 0.01034 0.01401 0.02435 3.47381 R4 2.07066 -0.00073 0.00074 -0.00293 -0.00218 2.06848 R5 2.89855 -0.00233 -0.00663 -0.00708 -0.01372 2.88484 R6 2.07765 0.00011 0.00153 -0.00012 0.00141 2.07906 R7 2.07480 -0.00024 0.00112 -0.00121 -0.00009 2.07470 R8 2.07098 -0.00034 0.00030 -0.00123 -0.00092 2.07006 R9 2.06775 -0.00023 0.00163 -0.00159 0.00004 2.06779 R10 2.07390 -0.00037 0.00087 -0.00157 -0.00070 2.07320 R11 2.06769 -0.00044 -0.00009 -0.00142 -0.00151 2.06618 R12 2.07030 -0.00039 0.00088 -0.00175 -0.00087 2.06943 R13 2.07366 -0.00027 0.00093 -0.00127 -0.00033 2.07333 A1 1.96775 0.00065 0.00372 0.00156 0.00507 1.97283 A2 1.93861 -0.00096 -0.00716 -0.00829 -0.01543 1.92318 A3 1.90724 0.00048 0.00329 0.01045 0.01346 1.92069 A4 1.90445 -0.00008 0.00225 -0.00760 -0.00531 1.89914 A5 1.91695 -0.00021 0.00602 0.00267 0.00842 1.92537 A6 1.82334 0.00006 -0.00860 0.00128 -0.00724 1.81610 A7 2.01897 -0.00226 -0.00176 -0.00992 -0.01165 2.00732 A8 1.84767 0.00093 -0.00197 0.00781 0.00586 1.85353 A9 1.89423 0.00099 0.00142 0.00613 0.00754 1.90178 A10 1.90599 0.00053 0.00515 -0.00072 0.00445 1.91044 A11 1.92439 0.00054 -0.00002 0.00130 0.00130 1.92568 A12 1.86538 -0.00063 -0.00306 -0.00416 -0.00724 1.85814 A13 1.92751 -0.00019 -0.00173 0.00037 -0.00136 1.92614 A14 1.94631 -0.00063 0.00175 -0.00620 -0.00445 1.94186 A15 1.94000 0.00017 0.00266 0.00045 0.00311 1.94311 A16 1.88438 0.00041 -0.00026 0.00287 0.00260 1.88699 A17 1.87923 0.00012 -0.00081 0.00231 0.00151 1.88073 A18 1.88398 0.00015 -0.00176 0.00055 -0.00121 1.88277 A19 1.94272 -0.00032 -0.00056 -0.00139 -0.00196 1.94077 A20 1.93469 -0.00005 0.00332 -0.00171 0.00160 1.93629 A21 1.91105 -0.00005 0.00058 -0.00117 -0.00059 1.91046 A22 1.88972 0.00027 -0.00102 0.00323 0.00221 1.89193 A23 1.89155 0.00016 -0.00093 0.00117 0.00024 1.89179 A24 1.89288 0.00000 -0.00151 0.00000 -0.00151 1.89137 D1 -3.08544 -0.00016 -0.01475 0.08045 0.06564 -3.01980 D2 -0.97238 -0.00021 -0.01073 0.07910 0.06830 -0.90407 D3 1.02483 -0.00002 -0.01458 0.08104 0.06641 1.09124 D4 1.05401 0.00019 -0.01511 0.09544 0.08032 1.13432 D5 -3.11612 0.00014 -0.01109 0.09409 0.08298 -3.03314 D6 -1.11891 0.00033 -0.01494 0.09602 0.08109 -1.03782 D7 -0.94853 0.00037 -0.00248 0.09244 0.09001 -0.85852 D8 1.16453 0.00032 0.00154 0.09109 0.09267 1.25721 D9 -3.12145 0.00051 -0.00231 0.09302 0.09079 -3.03066 D10 3.13580 0.00054 0.00642 0.00260 0.00906 -3.13832 D11 -1.04291 0.00063 0.00699 0.00459 0.01163 -1.03128 D12 1.04475 0.00057 0.00755 0.00278 0.01038 1.05513 D13 -0.98466 -0.00030 0.00145 -0.01262 -0.01116 -0.99582 D14 1.11981 -0.00021 0.00203 -0.01063 -0.00859 1.11122 D15 -3.07571 -0.00027 0.00258 -0.01244 -0.00984 -3.08556 D16 1.00436 -0.00038 -0.00432 -0.01382 -0.01820 0.98616 D17 3.10883 -0.00029 -0.00374 -0.01183 -0.01563 3.09320 D18 -1.08669 -0.00035 -0.00319 -0.01364 -0.01688 -1.10357 D19 3.10541 0.00003 0.00211 -0.01998 -0.01788 3.08753 D20 -1.08251 0.00001 0.00177 -0.02019 -0.01844 -1.10094 D21 1.02073 -0.00011 0.00252 -0.02340 -0.02089 0.99984 D22 1.02406 -0.00006 0.00197 -0.02293 -0.02096 1.00310 D23 3.11933 -0.00008 0.00163 -0.02315 -0.02151 3.09781 D24 -1.06062 -0.00020 0.00238 -0.02636 -0.02396 -1.08458 D25 -1.02057 0.00008 0.00266 -0.01821 -0.01555 -1.03612 D26 1.07470 0.00006 0.00232 -0.01843 -0.01611 1.05859 D27 -3.10525 -0.00006 0.00307 -0.02164 -0.01856 -3.12381 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.119723 0.001800 NO RMS Displacement 0.043292 0.001200 NO Predicted change in Energy=-2.363661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036732 -0.035519 -0.002120 2 6 0 0.048823 -0.059430 1.522462 3 6 0 1.462012 0.039930 2.091236 4 1 0 1.430986 0.071197 3.185777 5 1 0 2.071211 -0.818537 1.792505 6 1 0 1.968654 0.949249 1.744741 7 1 0 -0.549688 0.792976 1.876870 8 1 0 -0.448995 -0.964859 1.893582 9 6 0 -1.467256 0.033417 -0.517326 10 1 0 -1.493665 0.045700 -1.610313 11 1 0 -2.051163 -0.824261 -0.167073 12 1 0 -1.944586 0.950150 -0.149201 13 17 0 0.775882 -1.526333 -0.706638 14 1 0 0.550358 0.799267 -0.397836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527168 0.000000 3 C 2.575668 1.526591 0.000000 4 H 3.511164 2.166577 1.095427 0.000000 5 H 2.877016 2.176975 1.094226 1.772772 0.000000 6 H 2.835994 2.180044 1.097089 1.771058 1.771403 7 H 2.116633 1.100190 2.158696 2.481385 3.077858 8 H 2.151121 1.097886 2.168091 2.505496 2.526473 9 C 1.522034 2.543197 3.922403 4.702574 4.310672 10 H 2.171528 3.493508 4.736826 5.617536 5.003441 11 H 2.169622 2.801684 4.264878 4.916179 4.564422 12 H 2.152460 2.790589 4.177675 4.825880 4.798448 13 Cl 1.838263 2.765738 3.279033 4.258187 2.902511 14 H 1.094593 2.162508 2.757387 3.761365 3.118955 6 7 8 9 10 6 H 0.000000 7 H 2.526643 0.000000 8 H 3.087230 1.760796 0.000000 9 C 4.214400 2.674142 2.801051 0.000000 10 H 4.905144 3.689168 3.793395 1.093376 0.000000 11 H 4.791586 3.007921 2.614002 1.095097 1.774987 12 H 4.347466 2.464834 3.174431 1.097159 1.776572 13 Cl 3.682455 3.716295 2.928604 2.738672 2.904954 14 H 2.573847 2.526743 3.059648 2.161382 2.493190 11 12 13 14 11 H 0.000000 12 H 1.777698 0.000000 13 Cl 2.962468 3.720840 0.000000 14 H 3.075225 2.511838 2.356827 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.254015 0.445317 0.357143 2 6 0 -1.089419 0.669281 -0.333705 3 6 0 -2.212714 -0.257987 0.123310 4 1 0 -3.150707 0.003588 -0.378395 5 1 0 -1.983340 -1.302745 -0.107339 6 1 0 -2.378909 -0.180590 1.204973 7 1 0 -1.369689 1.713243 -0.128743 8 1 0 -0.949279 0.592253 -1.419882 9 6 0 1.292841 1.496929 -0.005545 10 1 0 2.242297 1.306288 0.502057 11 1 0 1.474908 1.511157 -1.085307 12 1 0 0.931268 2.487575 0.297182 13 17 0 0.917597 -1.215171 -0.069061 14 1 0 0.115967 0.405901 1.442280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458191 3.0579947 1.9784930 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.3930263780 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.53D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.004651 0.001407 -0.011232 Ang= 1.40 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.057036326 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0049 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 -0.000848500 0.001108232 0.000654202 2 6 -0.001110379 0.000355660 0.000245411 3 6 0.001433594 -0.000110217 0.000927708 4 1 0.000495797 -0.000055580 0.000035726 5 1 -0.000036197 0.000029962 0.000056449 6 1 -0.000178101 -0.000015183 0.000058029 7 1 0.000206124 -0.000062642 0.000303296 8 1 -0.000022850 0.000294933 -0.000394987 9 6 -0.000555681 -0.000269015 -0.001086548 10 1 -0.000273187 -0.000024498 -0.000097740 11 1 0.000075254 0.000125068 0.000021795 12 1 -0.000003883 0.000028731 -0.000064523 13 17 0.000876958 -0.001105004 -0.000719933 14 1 -0.000058949 -0.000300447 0.000061116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433594 RMS 0.000527251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977188 RMS 0.000467245 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-04 DEPred=-2.36D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 8.4853D-01 7.6640D-01 Trust test= 7.73D-01 RLast= 2.55D-01 DXMaxT set to 7.66D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00346 0.02978 0.03379 Eigenvalues --- 0.04785 0.05134 0.05403 0.05425 0.05500 Eigenvalues --- 0.05624 0.08676 0.09755 0.12634 0.14219 Eigenvalues --- 0.16000 0.16000 0.16015 0.16076 0.16214 Eigenvalues --- 0.17210 0.18550 0.23496 0.24229 0.28538 Eigenvalues --- 0.29051 0.34391 0.34775 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34845 0.35006 Eigenvalues --- 0.37603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.99718946D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83089 0.16911 Iteration 1 RMS(Cart)= 0.01965041 RMS(Int)= 0.00013949 Iteration 2 RMS(Cart)= 0.00019979 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88593 0.00127 0.00220 -0.00057 0.00163 2.88756 R2 2.87623 0.00112 0.00251 -0.00220 0.00031 2.87654 R3 3.47381 0.00156 -0.00412 0.01684 0.01272 3.48653 R4 2.06848 -0.00028 0.00037 -0.00117 -0.00080 2.06768 R5 2.88484 0.00198 0.00232 0.00127 0.00359 2.88842 R6 2.07906 -0.00006 -0.00024 0.00085 0.00061 2.07967 R7 2.07470 -0.00037 0.00002 -0.00052 -0.00051 2.07420 R8 2.07006 0.00002 0.00016 0.00009 0.00024 2.07030 R9 2.06779 -0.00006 -0.00001 0.00003 0.00002 2.06781 R10 2.07320 -0.00011 0.00012 -0.00011 0.00000 2.07320 R11 2.06618 0.00011 0.00026 0.00000 0.00026 2.06644 R12 2.06943 -0.00013 0.00015 -0.00034 -0.00020 2.06924 R13 2.07333 0.00000 0.00006 0.00030 0.00036 2.07369 A1 1.97283 0.00135 -0.00086 0.00993 0.00907 1.98190 A2 1.92318 -0.00034 0.00261 -0.00508 -0.00247 1.92072 A3 1.92069 -0.00044 -0.00228 0.00330 0.00101 1.92170 A4 1.89914 -0.00043 0.00090 -0.00359 -0.00268 1.89646 A5 1.92537 -0.00031 -0.00142 0.00275 0.00132 1.92670 A6 1.81610 0.00005 0.00122 -0.00903 -0.00782 1.80827 A7 2.00732 0.00004 0.00197 -0.00031 0.00165 2.00897 A8 1.85353 0.00036 -0.00099 0.00478 0.00378 1.85731 A9 1.90178 -0.00036 -0.00128 -0.00257 -0.00384 1.89793 A10 1.91044 -0.00018 -0.00075 0.00191 0.00114 1.91158 A11 1.92568 0.00016 -0.00022 -0.00008 -0.00030 1.92538 A12 1.85814 -0.00001 0.00123 -0.00387 -0.00264 1.85549 A13 1.92614 0.00074 0.00023 0.00463 0.00486 1.93100 A14 1.94186 -0.00008 0.00075 -0.00112 -0.00037 1.94149 A15 1.94311 -0.00028 -0.00053 0.00020 -0.00033 1.94278 A16 1.88699 -0.00031 -0.00044 -0.00129 -0.00173 1.88525 A17 1.88073 -0.00021 -0.00025 -0.00129 -0.00155 1.87919 A18 1.88277 0.00011 0.00020 -0.00130 -0.00109 1.88168 A19 1.94077 0.00040 0.00033 0.00288 0.00321 1.94397 A20 1.93629 -0.00012 -0.00027 0.00041 0.00013 1.93642 A21 1.91046 -0.00002 0.00010 -0.00050 -0.00040 1.91006 A22 1.89193 -0.00012 -0.00037 -0.00029 -0.00067 1.89126 A23 1.89179 -0.00016 -0.00004 -0.00116 -0.00120 1.89059 A24 1.89137 0.00001 0.00026 -0.00147 -0.00122 1.89015 D1 -3.01980 -0.00018 -0.01110 -0.02439 -0.03549 -3.05529 D2 -0.90407 -0.00013 -0.01155 -0.01872 -0.03026 -0.93434 D3 1.09124 -0.00013 -0.01123 -0.02199 -0.03323 1.05801 D4 1.13432 -0.00031 -0.01358 -0.02299 -0.03657 1.09776 D5 -3.03314 -0.00026 -0.01403 -0.01731 -0.03133 -3.06447 D6 -1.03782 -0.00026 -0.01371 -0.02059 -0.03430 -1.07213 D7 -0.85852 0.00006 -0.01522 -0.01110 -0.02633 -0.88485 D8 1.25721 0.00011 -0.01567 -0.00543 -0.02110 1.23611 D9 -3.03066 0.00011 -0.01535 -0.00871 -0.02407 -3.05473 D10 -3.13832 0.00004 -0.00153 0.01629 0.01476 -3.12355 D11 -1.03128 0.00008 -0.00197 0.01814 0.01618 -1.01510 D12 1.05513 0.00000 -0.00176 0.01625 0.01450 1.06963 D13 -0.99582 0.00020 0.00189 0.01393 0.01581 -0.98001 D14 1.11122 0.00024 0.00145 0.01578 0.01723 1.12845 D15 -3.08556 0.00017 0.00166 0.01389 0.01555 -3.07001 D16 0.98616 -0.00014 0.00308 0.00265 0.00573 0.99189 D17 3.09320 -0.00010 0.00264 0.00450 0.00714 3.10034 D18 -1.10357 -0.00017 0.00286 0.00261 0.00546 -1.09811 D19 3.08753 0.00025 0.00302 0.00950 0.01253 3.10005 D20 -1.10094 0.00031 0.00312 0.01021 0.01333 -1.08761 D21 0.99984 0.00021 0.00353 0.00794 0.01147 1.01131 D22 1.00310 -0.00010 0.00354 0.00214 0.00568 1.00878 D23 3.09781 -0.00005 0.00364 0.00285 0.00649 3.10430 D24 -1.08458 -0.00015 0.00405 0.00057 0.00463 -1.07996 D25 -1.03612 -0.00007 0.00263 0.00576 0.00839 -1.02773 D26 1.05859 -0.00002 0.00272 0.00648 0.00920 1.06779 D27 -3.12381 -0.00012 0.00314 0.00420 0.00733 -3.11647 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.046600 0.001800 NO RMS Displacement 0.019619 0.001200 NO Predicted change in Energy=-5.197255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042890 -0.021350 0.001362 2 6 0 0.047754 -0.044201 1.526531 3 6 0 1.465447 0.029382 2.093107 4 1 0 1.443011 0.050443 3.188231 5 1 0 2.061450 -0.834437 1.783349 6 1 0 1.984239 0.934330 1.753204 7 1 0 -0.537034 0.816089 1.885774 8 1 0 -0.464568 -0.941485 1.896900 9 6 0 -1.471382 0.024141 -0.522505 10 1 0 -1.495378 0.021041 -1.615751 11 1 0 -2.047957 -0.834284 -0.162399 12 1 0 -1.960878 0.940554 -0.169298 13 17 0 0.797756 -1.504272 -0.704513 14 1 0 0.536272 0.816997 -0.397325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528031 0.000000 3 C 2.579351 1.528489 0.000000 4 H 3.516986 2.171854 1.095556 0.000000 5 H 2.874863 2.178395 1.094237 1.771771 0.000000 6 H 2.844561 2.181486 1.097092 1.770165 1.770708 7 H 2.120494 1.100515 2.161441 2.490620 3.080074 8 H 2.148843 1.097619 2.169341 2.508051 2.530835 9 C 1.522201 2.551664 3.932737 4.718468 4.305232 10 H 2.174068 3.501349 4.745754 5.631451 4.993671 11 H 2.169787 2.805124 4.263477 4.918976 4.546775 12 H 2.152455 2.807165 4.205759 4.863307 4.810670 13 Cl 1.844994 2.769813 3.259537 4.241102 2.869679 14 H 1.094169 2.163685 2.772356 3.777035 3.131891 6 7 8 9 10 6 H 0.000000 7 H 2.527524 0.000000 8 H 3.088040 1.759103 0.000000 9 C 4.236580 2.701851 2.792782 0.000000 10 H 4.928660 3.716343 3.785200 1.093513 0.000000 11 H 4.801681 3.033419 2.599870 1.094993 1.774587 12 H 4.388622 2.503226 3.170203 1.097349 1.776069 13 Cl 3.659904 3.724960 2.945767 2.741926 2.900930 14 H 2.595217 2.522802 3.058989 2.162167 2.499142 11 12 13 14 11 H 0.000000 12 H 1.776987 0.000000 13 Cl 2.973358 3.724740 0.000000 14 H 3.075738 2.510582 2.356062 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.263604 0.451727 0.358580 2 6 0 -1.083055 0.698144 -0.320143 3 6 0 -2.210015 -0.237794 0.116047 4 1 0 -3.148425 0.029307 -0.382236 5 1 0 -1.979428 -1.278335 -0.131857 6 1 0 -2.379629 -0.180338 1.198424 7 1 0 -1.360230 1.738602 -0.092650 8 1 0 -0.944491 0.646783 -1.407768 9 6 0 1.327558 1.475626 -0.011186 10 1 0 2.279990 1.255635 0.478965 11 1 0 1.492957 1.494941 -1.093443 12 1 0 0.999306 2.473839 0.305038 13 17 0 0.889170 -1.230402 -0.069335 14 1 0 0.135508 0.410187 1.444431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5195684 3.0725759 1.9771476 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.2239729291 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.57D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001591 -0.000790 0.008107 Ang= -0.95 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.057073788 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0049 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 0.000994931 -0.000020289 -0.000421324 2 6 -0.001288428 -0.000136696 0.000321286 3 6 0.001187537 0.000154710 0.000348031 4 1 -0.000142565 0.000017120 -0.000104320 5 1 -0.000223954 0.000086071 0.000052811 6 1 -0.000200834 0.000011167 -0.000043872 7 1 0.000288995 -0.000019066 -0.000154156 8 1 0.000116335 -0.000032485 -0.000117480 9 6 -0.000666634 -0.000005074 -0.000034848 10 1 0.000165493 0.000045381 0.000092905 11 1 0.000089942 -0.000007176 0.000013621 12 1 0.000021799 0.000006339 0.000033923 13 17 -0.000197956 -0.000194999 -0.000114282 14 1 -0.000144658 0.000094996 0.000127705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288428 RMS 0.000358754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681812 RMS 0.000162301 Search for a local minimum. Step number 5 out of a maximum of 74 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= -3.75D-05 DEPred=-5.20D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2889D+00 3.1861D-01 Trust test= 7.21D-01 RLast= 1.06D-01 DXMaxT set to 7.66D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00239 0.00389 0.03222 0.03660 Eigenvalues --- 0.04762 0.05278 0.05402 0.05411 0.05467 Eigenvalues --- 0.05638 0.08655 0.09888 0.12550 0.14959 Eigenvalues --- 0.15901 0.16000 0.16000 0.16048 0.16327 Eigenvalues --- 0.16948 0.18200 0.22764 0.24660 0.28538 Eigenvalues --- 0.28898 0.33931 0.34710 0.34791 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34859 0.34990 Eigenvalues --- 0.36056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23459113D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75527 0.21447 0.03026 Iteration 1 RMS(Cart)= 0.00611942 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88756 0.00029 -0.00001 0.00100 0.00100 2.88856 R2 2.87654 0.00033 0.00037 0.00133 0.00170 2.87825 R3 3.48653 0.00011 -0.00385 0.00224 -0.00161 3.48493 R4 2.06768 -0.00005 0.00026 -0.00037 -0.00011 2.06757 R5 2.88842 0.00068 -0.00046 0.00278 0.00232 2.89074 R6 2.07967 -0.00022 -0.00019 -0.00047 -0.00066 2.07901 R7 2.07420 -0.00007 0.00013 -0.00042 -0.00030 2.07390 R8 2.07030 -0.00010 -0.00003 -0.00027 -0.00030 2.07000 R9 2.06781 -0.00020 -0.00001 -0.00038 -0.00038 2.06743 R10 2.07320 -0.00007 0.00002 -0.00028 -0.00026 2.07295 R11 2.06644 -0.00010 -0.00002 -0.00022 -0.00024 2.06620 R12 2.06924 -0.00004 0.00007 -0.00019 -0.00012 2.06912 R13 2.07369 0.00001 -0.00008 0.00000 -0.00008 2.07361 A1 1.98190 -0.00040 -0.00237 0.00012 -0.00224 1.97966 A2 1.92072 0.00035 0.00107 -0.00002 0.00105 1.92177 A3 1.92170 0.00003 -0.00065 0.00001 -0.00063 1.92108 A4 1.89646 -0.00013 0.00082 -0.00105 -0.00023 1.89623 A5 1.92670 0.00011 -0.00058 0.00022 -0.00034 1.92636 A6 1.80827 0.00008 0.00213 0.00074 0.00287 1.81114 A7 2.00897 0.00007 -0.00005 -0.00117 -0.00122 2.00774 A8 1.85731 -0.00004 -0.00110 0.00055 -0.00055 1.85676 A9 1.89793 -0.00005 0.00071 -0.00040 0.00031 1.89825 A10 1.91158 -0.00016 -0.00041 -0.00104 -0.00145 1.91013 A11 1.92538 0.00007 0.00003 0.00095 0.00098 1.92636 A12 1.85549 0.00012 0.00087 0.00129 0.00216 1.85765 A13 1.93100 -0.00015 -0.00115 0.00021 -0.00093 1.93006 A14 1.94149 -0.00008 0.00023 -0.00060 -0.00038 1.94111 A15 1.94278 -0.00021 -0.00001 -0.00135 -0.00137 1.94142 A16 1.88525 0.00012 0.00035 0.00035 0.00069 1.88595 A17 1.87919 0.00016 0.00033 0.00041 0.00074 1.87993 A18 1.88168 0.00019 0.00030 0.00108 0.00139 1.88306 A19 1.94397 -0.00021 -0.00073 -0.00062 -0.00135 1.94262 A20 1.93642 -0.00006 -0.00008 -0.00029 -0.00037 1.93605 A21 1.91006 0.00000 0.00012 -0.00001 0.00011 1.91017 A22 1.89126 0.00014 0.00010 0.00055 0.00065 1.89191 A23 1.89059 0.00009 0.00029 0.00017 0.00045 1.89105 A24 1.89015 0.00006 0.00034 0.00024 0.00058 1.89074 D1 -3.05529 0.00013 0.00670 0.00425 0.01095 -3.04434 D2 -0.93434 -0.00006 0.00534 0.00259 0.00793 -0.92640 D3 1.05801 0.00003 0.00612 0.00417 0.01030 1.06831 D4 1.09776 0.00031 0.00652 0.00554 0.01205 1.10981 D5 -3.06447 0.00012 0.00516 0.00387 0.00903 -3.05544 D6 -1.07213 0.00022 0.00594 0.00546 0.01140 -1.06073 D7 -0.88485 0.00001 0.00372 0.00465 0.00837 -0.87648 D8 1.23611 -0.00018 0.00236 0.00299 0.00534 1.24145 D9 -3.05473 -0.00009 0.00314 0.00457 0.00771 -3.04702 D10 -3.12355 -0.00011 -0.00389 -0.00182 -0.00571 -3.12926 D11 -1.01510 -0.00012 -0.00431 -0.00174 -0.00606 -1.02116 D12 1.06963 -0.00009 -0.00386 -0.00163 -0.00549 1.06414 D13 -0.98001 -0.00002 -0.00353 -0.00252 -0.00606 -0.98606 D14 1.12845 -0.00003 -0.00396 -0.00245 -0.00641 1.12204 D15 -3.07001 0.00000 -0.00351 -0.00234 -0.00584 -3.07585 D16 0.99189 0.00006 -0.00085 -0.00210 -0.00295 0.98894 D17 3.10034 0.00005 -0.00127 -0.00203 -0.00330 3.09704 D18 -1.09811 0.00008 -0.00083 -0.00191 -0.00274 -1.10085 D19 3.10005 -0.00008 -0.00252 0.00029 -0.00224 3.09782 D20 -1.08761 -0.00008 -0.00271 0.00047 -0.00223 -1.08984 D21 1.01131 -0.00004 -0.00217 0.00052 -0.00165 1.00966 D22 1.00878 0.00005 -0.00076 0.00114 0.00038 1.00917 D23 3.10430 0.00005 -0.00094 0.00132 0.00038 3.10469 D24 -1.07996 0.00009 -0.00041 0.00137 0.00096 -1.07899 D25 -1.02773 -0.00004 -0.00158 -0.00036 -0.00195 -1.02968 D26 1.06779 -0.00004 -0.00176 -0.00018 -0.00195 1.06584 D27 -3.11647 0.00000 -0.00123 -0.00013 -0.00137 -3.11784 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.016730 0.001800 NO RMS Displacement 0.006122 0.001200 NO Predicted change in Energy=-7.524615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041342 -0.025892 0.000528 2 6 0 0.047458 -0.048716 1.526336 3 6 0 1.465795 0.032871 2.093516 4 1 0 1.442010 0.055782 3.188417 5 1 0 2.065627 -0.828595 1.785313 6 1 0 1.978761 0.940287 1.751791 7 1 0 -0.540014 0.809847 1.884261 8 1 0 -0.460690 -0.948443 1.896065 9 6 0 -1.470994 0.026966 -0.522103 10 1 0 -1.494506 0.029457 -1.615236 11 1 0 -2.049593 -0.831667 -0.165948 12 1 0 -1.957184 0.943207 -0.164040 13 17 0 0.789832 -1.513125 -0.705272 14 1 0 0.540682 0.810966 -0.396961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528559 0.000000 3 C 2.579828 1.529716 0.000000 4 H 3.517049 2.172144 1.095398 0.000000 5 H 2.875605 2.179057 1.094034 1.771926 0.000000 6 H 2.842752 2.181488 1.096956 1.770408 1.771331 7 H 2.120279 1.100165 2.161192 2.489549 3.079553 8 H 2.149422 1.097462 2.171016 2.509762 2.531582 9 C 1.523102 2.550985 3.932713 4.717454 4.308577 10 H 2.173808 3.500462 4.745338 5.630177 4.997452 11 H 2.170267 2.806147 4.267383 4.922461 4.554389 12 H 2.153297 2.803546 4.200245 4.856028 4.808562 13 Cl 1.844144 2.770503 3.268065 4.248248 2.880841 14 H 1.094112 2.163653 2.768346 3.773278 3.126649 6 7 8 9 10 6 H 0.000000 7 H 2.525627 0.000000 8 H 3.088533 1.760118 0.000000 9 C 4.231496 2.696333 2.796368 0.000000 10 H 4.922404 3.710329 3.788707 1.093388 0.000000 11 H 4.800540 3.029316 2.605792 1.094931 1.774849 12 H 4.377452 2.494333 3.172045 1.097309 1.776226 13 Cl 3.670142 3.724295 2.941025 2.741672 2.902722 14 H 2.588809 2.524258 3.058797 2.162674 2.497387 11 12 13 14 11 H 0.000000 12 H 1.777279 0.000000 13 Cl 2.969442 3.724594 0.000000 14 H 3.075896 2.512186 2.357654 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.260178 0.450297 0.358185 2 6 0 -1.085910 0.689875 -0.325295 3 6 0 -2.212714 -0.244627 0.118606 4 1 0 -3.150955 0.018598 -0.381708 5 1 0 -1.980906 -1.286448 -0.121781 6 1 0 -2.381260 -0.177865 1.200479 7 1 0 -1.365132 1.730864 -0.104522 8 1 0 -0.945598 0.629835 -1.412093 9 6 0 1.318060 1.482665 -0.009164 10 1 0 2.268648 1.271632 0.488174 11 1 0 1.489857 1.498876 -1.090412 12 1 0 0.979432 2.479125 0.301458 13 17 0 0.898824 -1.226098 -0.069244 14 1 0 0.128222 0.409794 1.443555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5245188 3.0634779 1.9752005 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1594348600 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000593 0.000318 -0.002542 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=12265806. 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) = -618.057081627 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0049 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 0.000094809 0.000096033 0.000029062 2 6 -0.000334155 -0.000036503 0.000065041 3 6 0.000323845 0.000008278 0.000098910 4 1 -0.000032781 0.000001690 -0.000012697 5 1 -0.000071146 0.000015531 0.000004085 6 1 -0.000083072 0.000007168 -0.000021639 7 1 0.000099773 0.000008623 -0.000026404 8 1 0.000060017 0.000015347 -0.000029231 9 6 -0.000132074 -0.000021776 -0.000056033 10 1 0.000028381 -0.000001328 -0.000003157 11 1 0.000049074 0.000005677 0.000014660 12 1 0.000027758 0.000001766 0.000009324 13 17 0.000004499 -0.000093079 -0.000071005 14 1 -0.000034929 -0.000007427 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334155 RMS 0.000087395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153229 RMS 0.000039990 Search for a local minimum. Step number 6 out of a maximum of 74 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 6 DE= -7.84D-06 DEPred=-7.52D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.2889D+00 1.0002D-01 Trust test= 1.04D+00 RLast= 3.33D-02 DXMaxT set to 7.66D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00240 0.00397 0.03276 0.03613 Eigenvalues --- 0.04619 0.05247 0.05408 0.05416 0.05481 Eigenvalues --- 0.05640 0.08666 0.09832 0.12411 0.14711 Eigenvalues --- 0.15430 0.16000 0.16008 0.16077 0.16372 Eigenvalues --- 0.16714 0.17809 0.22516 0.24586 0.28342 Eigenvalues --- 0.28963 0.32952 0.34651 0.34792 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34904 0.34992 Eigenvalues --- 0.35348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.59014872D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26745 -0.20913 -0.05343 -0.00488 Iteration 1 RMS(Cart)= 0.00054981 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88856 0.00008 0.00030 -0.00002 0.00028 2.88884 R2 2.87825 0.00004 0.00040 -0.00019 0.00021 2.87846 R3 3.48493 0.00010 0.00043 0.00006 0.00049 3.48542 R4 2.06757 -0.00002 -0.00009 0.00000 -0.00009 2.06748 R5 2.89074 0.00015 0.00076 -0.00006 0.00071 2.89145 R6 2.07901 -0.00006 -0.00013 -0.00008 -0.00021 2.07880 R7 2.07390 -0.00005 -0.00011 -0.00009 -0.00019 2.07371 R8 2.07000 -0.00001 -0.00007 0.00002 -0.00005 2.06995 R9 2.06743 -0.00005 -0.00010 -0.00007 -0.00017 2.06726 R10 2.07295 -0.00003 -0.00007 -0.00004 -0.00011 2.07284 R11 2.06620 0.00000 -0.00006 0.00006 0.00000 2.06621 R12 2.06912 -0.00003 -0.00005 -0.00005 -0.00010 2.06902 R13 2.07361 -0.00001 0.00000 -0.00002 -0.00002 2.07359 A1 1.97966 0.00000 -0.00005 0.00003 -0.00002 1.97964 A2 1.92177 0.00006 0.00006 0.00022 0.00028 1.92205 A3 1.92108 0.00000 -0.00004 0.00024 0.00019 1.92127 A4 1.89623 -0.00006 -0.00024 -0.00024 -0.00049 1.89574 A5 1.92636 -0.00001 0.00003 -0.00015 -0.00013 1.92623 A6 1.81114 0.00001 0.00028 -0.00011 0.00017 1.81131 A7 2.00774 -0.00001 -0.00029 -0.00012 -0.00040 2.00734 A8 1.85676 0.00001 0.00010 -0.00012 -0.00002 1.85674 A9 1.89825 0.00000 -0.00010 0.00030 0.00020 1.89845 A10 1.91013 -0.00004 -0.00030 -0.00036 -0.00066 1.90947 A11 1.92636 0.00000 0.00025 -0.00015 0.00010 1.92646 A12 1.85765 0.00003 0.00039 0.00050 0.00088 1.85853 A13 1.93006 -0.00002 0.00003 -0.00023 -0.00020 1.92986 A14 1.94111 -0.00004 -0.00014 -0.00014 -0.00028 1.94083 A15 1.94142 -0.00010 -0.00037 -0.00046 -0.00083 1.94059 A16 1.88595 0.00004 0.00010 0.00025 0.00035 1.88629 A17 1.87993 0.00005 0.00012 0.00024 0.00035 1.88028 A18 1.88306 0.00008 0.00030 0.00037 0.00068 1.88374 A19 1.94262 -0.00002 -0.00018 -0.00004 -0.00022 1.94241 A20 1.93605 -0.00005 -0.00008 -0.00031 -0.00039 1.93565 A21 1.91017 -0.00003 0.00000 -0.00019 -0.00018 1.90999 A22 1.89191 0.00004 0.00014 0.00016 0.00030 1.89221 A23 1.89105 0.00003 0.00005 0.00020 0.00025 1.89129 A24 1.89074 0.00004 0.00008 0.00020 0.00028 1.89102 D1 -3.04434 0.00001 0.00118 -0.00050 0.00068 -3.04366 D2 -0.92640 -0.00004 0.00069 -0.00112 -0.00043 -0.92683 D3 1.06831 0.00001 0.00114 -0.00046 0.00068 1.06899 D4 1.10981 0.00005 0.00148 -0.00037 0.00111 1.11092 D5 -3.05544 0.00000 0.00099 -0.00099 0.00000 -3.05544 D6 -1.06073 0.00005 0.00144 -0.00033 0.00111 -1.05961 D7 -0.87648 0.00000 0.00114 -0.00050 0.00064 -0.87584 D8 1.24145 -0.00005 0.00065 -0.00111 -0.00046 1.24099 D9 -3.04702 0.00000 0.00110 -0.00046 0.00065 -3.04637 D10 -3.12926 -0.00001 -0.00062 0.00075 0.00013 -3.12913 D11 -1.02116 -0.00001 -0.00062 0.00071 0.00009 -1.02106 D12 1.06414 -0.00001 -0.00057 0.00065 0.00007 1.06421 D13 -0.98606 0.00002 -0.00075 0.00087 0.00012 -0.98594 D14 1.12204 0.00002 -0.00075 0.00084 0.00009 1.12213 D15 -3.07585 0.00002 -0.00070 0.00077 0.00007 -3.07578 D16 0.98894 -0.00001 -0.00054 0.00053 -0.00002 0.98892 D17 3.09704 -0.00001 -0.00054 0.00050 -0.00005 3.09700 D18 -1.10085 -0.00001 -0.00050 0.00043 -0.00007 -1.10091 D19 3.09782 -0.00001 0.00005 -0.00014 -0.00010 3.09772 D20 -1.08984 -0.00001 0.00009 -0.00007 0.00002 -1.08982 D21 1.00966 0.00000 0.00012 0.00000 0.00013 1.00979 D22 1.00917 0.00001 0.00033 0.00035 0.00068 1.00985 D23 3.10469 0.00001 0.00038 0.00042 0.00080 3.10549 D24 -1.07899 0.00002 0.00041 0.00050 0.00091 -1.07809 D25 -1.02968 -0.00001 -0.00011 0.00005 -0.00006 -1.02974 D26 1.06584 -0.00001 -0.00006 0.00012 0.00006 1.06590 D27 -3.11784 0.00000 -0.00003 0.00020 0.00017 -3.11767 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-3.695857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041319 -0.026090 0.000662 2 6 0 0.047208 -0.049131 1.526631 3 6 0 1.465977 0.033041 2.093660 4 1 0 1.442189 0.055875 3.188534 5 1 0 2.065851 -0.828141 1.785058 6 1 0 1.977649 0.940994 1.751607 7 1 0 -0.539707 0.809697 1.884490 8 1 0 -0.460508 -0.949008 1.896282 9 6 0 -1.470977 0.027165 -0.522237 10 1 0 -1.494074 0.029664 -1.615379 11 1 0 -2.049483 -0.831438 -0.166015 12 1 0 -1.956820 0.943549 -0.164107 13 17 0 0.788993 -1.513845 -0.705727 14 1 0 0.540861 0.810616 -0.396791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528708 0.000000 3 C 2.579937 1.530091 0.000000 4 H 3.517107 2.172307 1.095370 0.000000 5 H 2.875330 2.179119 1.093947 1.772056 0.000000 6 H 2.842057 2.181184 1.096899 1.770568 1.771648 7 H 2.120315 1.100054 2.160952 2.489315 3.079178 8 H 2.149621 1.097359 2.171341 2.509973 2.531694 9 C 1.523214 2.551190 3.933020 4.717752 4.308633 10 H 2.173751 3.500569 4.745406 5.630267 4.997186 11 H 2.170043 2.805917 4.267542 4.922611 4.554413 12 H 2.153251 2.803593 4.200247 4.856071 4.808328 13 Cl 1.844402 2.771110 3.269209 4.249229 2.881765 14 H 1.094065 2.163887 2.768178 3.773139 3.125954 6 7 8 9 10 6 H 0.000000 7 H 2.524277 0.000000 8 H 3.088309 1.760527 0.000000 9 C 4.230659 2.696657 2.796997 0.000000 10 H 4.921379 3.710573 3.789171 1.093389 0.000000 11 H 4.799644 3.029409 2.606095 1.094880 1.775002 12 H 4.376072 2.494569 3.172683 1.097297 1.776376 13 Cl 3.671188 3.724717 2.941215 2.741504 2.902117 14 H 2.587851 2.524256 3.058954 2.162643 2.497158 11 12 13 14 11 H 0.000000 12 H 1.777405 0.000000 13 Cl 2.968824 3.724463 0.000000 14 H 3.075626 2.512015 2.357993 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.259515 0.450428 0.358135 2 6 0 -1.086620 0.689063 -0.325914 3 6 0 -2.213092 -0.246026 0.118885 4 1 0 -3.151405 0.016402 -0.381651 5 1 0 -1.980358 -1.287726 -0.120731 6 1 0 -2.381082 -0.177772 1.200693 7 1 0 -1.366771 1.729657 -0.105012 8 1 0 -0.946245 0.628327 -1.412561 9 6 0 1.316913 1.483526 -0.009014 10 1 0 2.267411 1.272928 0.488682 11 1 0 1.488698 1.499463 -1.090216 12 1 0 0.977384 2.479701 0.301495 13 17 0 0.900273 -1.225465 -0.069217 14 1 0 0.127421 0.409981 1.443444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250906 3.0618820 1.9747462 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1395756488 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000017 -0.000382 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=12265806. 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) = -618.057081979 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0049 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 -0.000004721 0.000011918 0.000031567 2 6 -0.000026934 0.000000466 -0.000026215 3 6 0.000037275 0.000000035 0.000006181 4 1 -0.000004812 0.000002928 -0.000002636 5 1 -0.000002965 0.000002901 -0.000000206 6 1 -0.000001985 -0.000002329 -0.000001002 7 1 -0.000000304 0.000005471 -0.000005035 8 1 0.000005423 0.000005089 -0.000004591 9 6 -0.000015587 -0.000003406 -0.000006363 10 1 -0.000000506 -0.000001535 0.000005831 11 1 -0.000001893 -0.000000316 -0.000000015 12 1 -0.000000120 -0.000002589 -0.000000876 13 17 0.000010228 -0.000015482 0.000000290 14 1 0.000006901 -0.000003151 0.000003070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037275 RMS 0.000010860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031375 RMS 0.000006507 Search for a local minimum. Step number 7 out of a maximum of 74 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 6 7 DE= -3.51D-07 DEPred=-3.70D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 3.39D-03 DXMaxT set to 7.66D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00240 0.00396 0.03242 0.03661 Eigenvalues --- 0.04452 0.05253 0.05411 0.05419 0.05481 Eigenvalues --- 0.05644 0.08692 0.10027 0.12439 0.14296 Eigenvalues --- 0.15313 0.16000 0.16011 0.16084 0.16316 Eigenvalues --- 0.16484 0.17875 0.22622 0.24535 0.27995 Eigenvalues --- 0.29104 0.33518 0.34675 0.34791 0.34811 Eigenvalues --- 0.34813 0.34813 0.34835 0.34934 0.35015 Eigenvalues --- 0.35581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.95175214D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94701 0.08548 -0.02168 -0.00976 -0.00105 Iteration 1 RMS(Cart)= 0.00016422 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88884 -0.00003 0.00002 -0.00012 -0.00010 2.88874 R2 2.87846 0.00002 0.00003 0.00001 0.00005 2.87850 R3 3.48542 0.00002 0.00008 0.00004 0.00013 3.48554 R4 2.06748 0.00000 -0.00001 0.00001 0.00000 2.06748 R5 2.89145 0.00003 0.00006 0.00004 0.00010 2.89156 R6 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 R7 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07368 R8 2.06995 0.00000 -0.00001 0.00000 -0.00001 2.06994 R9 2.06726 0.00000 0.00000 -0.00001 -0.00002 2.06724 R10 2.07284 0.00000 0.00000 -0.00001 -0.00001 2.07283 R11 2.06621 -0.00001 -0.00001 -0.00001 -0.00002 2.06619 R12 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R13 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 A1 1.97964 0.00000 0.00003 0.00000 0.00003 1.97968 A2 1.92205 -0.00001 -0.00002 -0.00001 -0.00003 1.92202 A3 1.92127 -0.00001 -0.00001 -0.00003 -0.00004 1.92123 A4 1.89574 0.00000 -0.00002 0.00002 0.00000 1.89574 A5 1.92623 0.00001 0.00002 0.00005 0.00007 1.92629 A6 1.81131 0.00000 -0.00001 -0.00003 -0.00004 1.81127 A7 2.00734 0.00000 -0.00001 0.00000 -0.00001 2.00733 A8 1.85674 0.00000 0.00003 -0.00004 -0.00001 1.85673 A9 1.89845 0.00000 -0.00003 0.00000 -0.00004 1.89841 A10 1.90947 0.00000 0.00000 0.00001 0.00002 1.90949 A11 1.92646 0.00000 0.00002 -0.00004 -0.00001 1.92645 A12 1.85853 0.00000 -0.00001 0.00007 0.00005 1.85859 A13 1.92986 -0.00001 0.00003 -0.00008 -0.00005 1.92982 A14 1.94083 0.00000 -0.00001 -0.00001 -0.00001 1.94081 A15 1.94059 0.00000 0.00000 -0.00001 -0.00001 1.94058 A16 1.88629 0.00000 -0.00001 0.00004 0.00003 1.88632 A17 1.88028 0.00000 -0.00001 0.00003 0.00002 1.88030 A18 1.88374 0.00000 0.00000 0.00003 0.00003 1.88377 A19 1.94241 0.00000 0.00000 0.00000 0.00000 1.94240 A20 1.93565 0.00000 0.00001 0.00000 0.00001 1.93566 A21 1.90999 0.00000 0.00001 -0.00002 -0.00001 1.90998 A22 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A23 1.89129 0.00000 -0.00001 0.00001 0.00000 1.89129 A24 1.89102 0.00000 -0.00001 0.00001 0.00000 1.89101 D1 -3.04366 0.00000 0.00001 -0.00017 -0.00017 -3.04383 D2 -0.92683 0.00000 0.00002 -0.00018 -0.00016 -0.92699 D3 1.06899 0.00000 0.00001 -0.00013 -0.00012 1.06887 D4 1.11092 -0.00001 0.00002 -0.00019 -0.00017 1.11075 D5 -3.05544 0.00000 0.00004 -0.00020 -0.00016 -3.05559 D6 -1.05961 0.00000 0.00003 -0.00014 -0.00012 -1.05973 D7 -0.87584 0.00000 0.00005 -0.00013 -0.00009 -0.87593 D8 1.24099 0.00000 0.00007 -0.00014 -0.00008 1.24091 D9 -3.04637 0.00000 0.00005 -0.00009 -0.00004 -3.04641 D10 -3.12913 0.00000 -0.00002 -0.00032 -0.00034 -3.12948 D11 -1.02106 0.00000 -0.00001 -0.00031 -0.00033 -1.02139 D12 1.06421 0.00000 -0.00001 -0.00032 -0.00033 1.06388 D13 -0.98594 0.00000 -0.00004 -0.00031 -0.00036 -0.98630 D14 1.12213 0.00000 -0.00004 -0.00031 -0.00035 1.12179 D15 -3.07578 0.00000 -0.00004 -0.00031 -0.00035 -3.07613 D16 0.98892 0.00000 -0.00005 -0.00031 -0.00037 0.98856 D17 3.09700 0.00000 -0.00004 -0.00031 -0.00035 3.09664 D18 -1.10091 0.00000 -0.00004 -0.00031 -0.00036 -1.10127 D19 3.09772 0.00000 0.00005 0.00005 0.00010 3.09782 D20 -1.08982 0.00000 0.00005 0.00004 0.00009 -1.08973 D21 1.00979 0.00000 0.00004 0.00007 0.00011 1.00989 D22 1.00985 0.00000 0.00002 0.00009 0.00010 1.00995 D23 3.10549 0.00000 0.00002 0.00008 0.00010 3.10559 D24 -1.07809 0.00000 0.00001 0.00011 0.00011 -1.07797 D25 -1.02974 0.00000 0.00001 0.00002 0.00003 -1.02971 D26 1.06590 0.00000 0.00002 0.00001 0.00003 1.06593 D27 -3.11767 0.00000 0.00001 0.00004 0.00004 -3.11763 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.474438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5232 -DE/DX = 0.0 ! ! R3 R(1,13) 1.8444 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1001 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.4252 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.1254 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0806 -DE/DX = 0.0 ! ! A4 A(9,1,13) 108.6179 -DE/DX = 0.0 ! ! A5 A(9,1,14) 110.3647 -DE/DX = 0.0 ! ! A6 A(13,1,14) 103.7804 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.012 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.3834 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.7729 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4044 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.3782 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.4861 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.573 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2012 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1877 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.0767 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7323 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9303 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.2917 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.9047 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.4343 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4158 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.3632 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.3472 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -174.389 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -53.1036 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 61.2486 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 63.651 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) -175.0636 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -60.7114 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -50.182 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 71.1034 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) -174.5444 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -179.2862 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -58.5025 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 60.9748 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) -56.4902 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 64.2935 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -176.2292 -DE/DX = 0.0 ! ! D16 D(14,1,9,10) 56.6612 -DE/DX = 0.0 ! ! D17 D(14,1,9,11) 177.4449 -DE/DX = 0.0 ! ! D18 D(14,1,9,12) -63.0778 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 177.4863 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -62.4423 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 57.8565 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.86 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.9315 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -61.7698 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.9996 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 61.0718 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.6294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041319 -0.026090 0.000662 2 6 0 0.047208 -0.049131 1.526631 3 6 0 1.465977 0.033041 2.093660 4 1 0 1.442189 0.055875 3.188534 5 1 0 2.065851 -0.828141 1.785058 6 1 0 1.977649 0.940994 1.751607 7 1 0 -0.539707 0.809697 1.884490 8 1 0 -0.460508 -0.949008 1.896282 9 6 0 -1.470977 0.027165 -0.522237 10 1 0 -1.494074 0.029664 -1.615379 11 1 0 -2.049483 -0.831438 -0.166015 12 1 0 -1.956820 0.943549 -0.164107 13 17 0 0.788993 -1.513845 -0.705727 14 1 0 0.540861 0.810616 -0.396791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528708 0.000000 3 C 2.579937 1.530091 0.000000 4 H 3.517107 2.172307 1.095370 0.000000 5 H 2.875330 2.179119 1.093947 1.772056 0.000000 6 H 2.842057 2.181184 1.096899 1.770568 1.771648 7 H 2.120315 1.100054 2.160952 2.489315 3.079178 8 H 2.149621 1.097359 2.171341 2.509973 2.531694 9 C 1.523214 2.551190 3.933020 4.717752 4.308633 10 H 2.173751 3.500569 4.745406 5.630267 4.997186 11 H 2.170043 2.805917 4.267542 4.922611 4.554413 12 H 2.153251 2.803593 4.200247 4.856071 4.808328 13 Cl 1.844402 2.771110 3.269209 4.249229 2.881765 14 H 1.094065 2.163887 2.768178 3.773139 3.125954 6 7 8 9 10 6 H 0.000000 7 H 2.524277 0.000000 8 H 3.088309 1.760527 0.000000 9 C 4.230659 2.696657 2.796997 0.000000 10 H 4.921379 3.710573 3.789171 1.093389 0.000000 11 H 4.799644 3.029409 2.606095 1.094880 1.775002 12 H 4.376072 2.494569 3.172683 1.097297 1.776376 13 Cl 3.671188 3.724717 2.941215 2.741504 2.902117 14 H 2.587851 2.524256 3.058954 2.162643 2.497158 11 12 13 14 11 H 0.000000 12 H 1.777405 0.000000 13 Cl 2.968824 3.724463 0.000000 14 H 3.075626 2.512015 2.357993 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.259515 0.450428 0.358135 2 6 0 -1.086620 0.689063 -0.325914 3 6 0 -2.213092 -0.246026 0.118885 4 1 0 -3.151405 0.016402 -0.381651 5 1 0 -1.980358 -1.287726 -0.120731 6 1 0 -2.381082 -0.177772 1.200693 7 1 0 -1.366771 1.729657 -0.105012 8 1 0 -0.946245 0.628327 -1.412561 9 6 0 1.316913 1.483526 -0.009014 10 1 0 2.267411 1.272928 0.488682 11 1 0 1.488698 1.499463 -1.090216 12 1 0 0.977384 2.479701 0.301495 13 17 0 0.900273 -1.225465 -0.069217 14 1 0 0.127421 0.409981 1.443444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250906 3.0618820 1.9747462 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52191 -10.25109 -10.19654 -10.19033 -10.17864 Alpha occ. eigenvalues -- -9.43841 -7.20198 -7.19274 -7.19268 -0.85562 Alpha occ. eigenvalues -- -0.76851 -0.73187 -0.64141 -0.57970 -0.47841 Alpha occ. eigenvalues -- -0.44709 -0.43984 -0.42402 -0.38702 -0.36904 Alpha occ. eigenvalues -- -0.35599 -0.34907 -0.34269 -0.28813 -0.28738 Alpha virt. eigenvalues -- 0.02671 0.08658 0.11822 0.12314 0.15324 Alpha virt. eigenvalues -- 0.16012 0.16866 0.17546 0.17800 0.19235 Alpha virt. eigenvalues -- 0.22190 0.23363 0.24568 0.40211 0.44189 Alpha virt. eigenvalues -- 0.46250 0.48134 0.49087 0.50646 0.54735 Alpha virt. eigenvalues -- 0.56992 0.58851 0.61930 0.62758 0.64908 Alpha virt. eigenvalues -- 0.71907 0.73456 0.77771 0.82553 0.85194 Alpha virt. eigenvalues -- 0.88064 0.89123 0.89500 0.89744 0.90826 Alpha virt. eigenvalues -- 0.91980 0.92946 0.95815 0.96801 0.98003 Alpha virt. eigenvalues -- 0.99013 1.04419 1.09504 1.14463 1.37318 Alpha virt. eigenvalues -- 1.41933 1.44864 1.52069 1.61493 1.66609 Alpha virt. eigenvalues -- 1.82434 1.86567 1.89263 1.92503 1.96191 Alpha virt. eigenvalues -- 1.99932 2.05809 2.14024 2.20333 2.24893 Alpha virt. eigenvalues -- 2.28524 2.35693 2.37734 2.38633 2.53656 Alpha virt. eigenvalues -- 2.66534 2.72039 4.09330 4.22133 4.28285 Alpha virt. eigenvalues -- 4.36368 4.49589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077130 0.361274 -0.043185 0.004420 -0.005990 -0.005029 2 C 0.361274 5.019080 0.375994 -0.028166 -0.032374 -0.036246 3 C -0.043185 0.375994 5.065010 0.372722 0.380690 0.377357 4 H 0.004420 -0.028166 0.372722 0.569285 -0.028438 -0.030901 5 H -0.005990 -0.032374 0.380690 -0.028438 0.533006 -0.029773 6 H -0.005029 -0.036246 0.377357 -0.030901 -0.029773 0.575188 7 H -0.036552 0.364015 -0.038089 -0.003130 0.004761 -0.003716 8 H -0.040980 0.375502 -0.035939 -0.002792 -0.003787 0.004913 9 C 0.355902 -0.044556 0.004261 -0.000126 0.000094 0.000046 10 H -0.028806 0.004485 -0.000143 0.000002 0.000003 0.000000 11 H -0.035615 -0.005287 0.000020 0.000001 0.000004 0.000007 12 H -0.028029 -0.003248 -0.000052 -0.000006 -0.000006 0.000002 13 Cl 0.240164 -0.061045 -0.007148 0.000010 0.009229 -0.000060 14 H 0.371955 -0.046513 -0.003864 -0.000048 -0.000101 0.005239 7 8 9 10 11 12 1 C -0.036552 -0.040980 0.355902 -0.028806 -0.035615 -0.028029 2 C 0.364015 0.375502 -0.044556 0.004485 -0.005287 -0.003248 3 C -0.038089 -0.035939 0.004261 -0.000143 0.000020 -0.000052 4 H -0.003130 -0.002792 -0.000126 0.000002 0.000001 -0.000006 5 H 0.004761 -0.003787 0.000094 0.000003 0.000004 -0.000006 6 H -0.003716 0.004913 0.000046 0.000000 0.000007 0.000002 7 H 0.600516 -0.034182 -0.003640 -0.000023 -0.000105 0.003453 8 H -0.034182 0.576826 -0.003929 -0.000087 0.004674 -0.000030 9 C -0.003640 -0.003929 5.123393 0.374862 0.377622 0.358258 10 H -0.000023 -0.000087 0.374862 0.540732 -0.027992 -0.028044 11 H -0.000105 0.004674 0.377622 -0.027992 0.544369 -0.028207 12 H 0.003453 -0.000030 0.358258 -0.028044 -0.028207 0.570344 13 Cl 0.005436 -0.001153 -0.064311 -0.000385 -0.000409 0.005320 14 H -0.002119 0.005937 -0.043542 -0.003368 0.005168 -0.001970 13 14 1 C 0.240164 0.371955 2 C -0.061045 -0.046513 3 C -0.007148 -0.003864 4 H 0.000010 -0.000048 5 H 0.009229 -0.000101 6 H -0.000060 0.005239 7 H 0.005436 -0.002119 8 H -0.001153 0.005937 9 C -0.064311 -0.043542 10 H -0.000385 -0.003368 11 H -0.000409 0.005168 12 H 0.005320 -0.001970 13 Cl 17.043273 -0.051704 14 H -0.051704 0.584128 Mulliken charges: 1 1 C -0.186659 2 C -0.242915 3 C -0.447634 4 H 0.147167 5 H 0.172682 6 H 0.142975 7 H 0.143376 8 H 0.155028 9 C -0.434332 10 H 0.168765 11 H 0.165749 12 H 0.152216 13 Cl -0.117218 14 H 0.180800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005859 2 C 0.055489 3 C 0.015190 9 C 0.052398 13 Cl -0.117218 Electronic spatial extent (au): = 655.6942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8877 Y= 2.1171 Z= 0.3748 Tot= 2.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6684 YY= -40.1430 ZZ= -38.9643 XY= 1.3931 XZ= 0.3162 YZ= 0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0765 YY= -0.5511 ZZ= 0.6276 XY= 1.3931 XZ= 0.3162 YZ= 0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5042 YYY= -2.9233 ZZZ= 0.4932 XYY= 0.8967 XXY= 0.6170 XXZ= -0.3739 XZZ= 0.8704 YZZ= -0.2781 YYZ= -0.4193 XYZ= 0.2157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.8612 YYYY= -305.5277 ZZZZ= -77.5618 XXXY= -3.4710 XXXZ= 4.8137 YYYX= -7.0987 YYYZ= 4.6303 ZZZX= -1.3436 ZZZY= -0.5396 XXYY= -133.4695 XXZZ= -93.4504 YYZZ= -67.4992 XXYZ= 0.8409 YYXZ= -0.9401 ZZXY= -0.4398 N-N= 2.321395756488D+02 E-N=-1.922443065583D+03 KE= 6.150167059620D+02 B after Tr= 0.022220 0.041772 0.057907 Rot= 0.999964 0.002288 0.006397 -0.005033 Ang= 0.97 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,9,B11,1,A10,2,D9,0 Cl,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52870778 B2=1.53009074 B3=1.09537031 B4=1.09394667 B5=1.09689904 B6=1.10005383 B7=1.09735937 B8=1.52321412 B9=1.09338874 B10=1.09487956 B11=1.09729685 B12=1.84440247 B13=1.09406539 A1=115.01203746 A2=110.5729935 A3=111.20115734 A4=111.18769808 A5=106.383387 A6=108.77289902 A7=113.42523786 A8=111.2916561 A9=110.90469283 A10=109.43430673 A11=110.12544947 A12=110.08057512 D1=177.48628563 D2=-62.4422542 D3=57.85651393 D4=121.28536042 D5=-124.36242853 D6=-174.38898835 D7=-179.28620825 D8=-58.50252305 D9=60.97479438 D10=63.65101398 D11=-50.18198652 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\10-Sep-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9Cl S-2-chlorobu tane\\0,1\C,-0.0401494782,-0.0221137776,0.0062470448\C,0.0483784509,-0 .0451550348,1.5322153831\C,1.4671468027,0.0370167287,2.0992443331\H,1. 443359386,0.0598506191,3.1941182492\H,2.0670214319,-0.82416556,1.79064 29445\H,1.9788190338,0.9449697435,1.7571912019\H,-0.5385367221,0.81367 31579,1.8900744823\H,-0.4593383997,-0.9450324075,1.9018664215\C,-1.469 8072747,0.0311405364,-0.5166523892\H,-1.4929036319,0.0336401893,-1.609 7943054\H,-2.0483127421,-0.8274622581,-0.1604306682\H,-1.9556499728,0. 9475246241,-0.1585219006\Cl,0.7901633093,-1.5098687674,-0.7001425404\H ,0.5420305055,0.8145919937,-0.3912060932\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-618.057082\RMSD=3.328e-09\RMSF=1.086e-05\Dipole=-0.4287983, 0.6981553,0.407635\Quadrupole=0.273428,-0.0780872,-0.1953408,0.1056347 ,0.612033,-0.9674841\PG=C01 [X(C4H9Cl1)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 10 15:44:51 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" ----------------------- C4H9Cl S-2-chlorobutane ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0413194546,-0.0260896679,0.0006623665 C,0,0.0472084745,-0.0491309251,1.5266307047 C,0,1.4659768263,0.0330408384,2.0936596548 H,0,1.4421894096,0.0558747288,3.1885335708 H,0,2.0658514555,-0.8281414503,1.7850582662 H,0,1.9776490574,0.9409938532,1.7516065236 H,0,-0.5397066985,0.8096972676,1.884489804 H,0,-0.4605083761,-0.9490082978,1.8962817431 C,0,-1.4709772511,0.0271646461,-0.5222370676 H,0,-1.4940736083,0.029664299,-1.6153789837 H,0,-2.0494827185,-0.8314381484,-0.1660153465 H,0,-1.9568199492,0.9435487338,-0.1641065789 Cl,0,0.7889933329,-1.5138446577,-0.7057272187 H,0,0.5408605291,0.8106161034,-0.3967907715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5232 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.8444 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1001 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0969 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0973 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.4252 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.1254 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0806 calculate D2E/DX2 analytically ! ! A4 A(9,1,13) 108.6179 calculate D2E/DX2 analytically ! ! A5 A(9,1,14) 110.3647 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 103.7804 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.012 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.3834 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.7729 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.4044 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.3782 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.4861 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.573 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2012 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.1877 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.0767 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7323 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.9303 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 111.2917 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.9047 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.4343 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.4158 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.3632 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.3472 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -174.389 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -53.1036 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 61.2486 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 63.651 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,7) -175.0636 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,8) -60.7114 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -50.182 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,7) 71.1034 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,8) -174.5444 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -179.2862 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -58.5025 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 60.9748 calculate D2E/DX2 analytically ! ! D13 D(13,1,9,10) -56.4902 calculate D2E/DX2 analytically ! ! D14 D(13,1,9,11) 64.2935 calculate D2E/DX2 analytically ! ! D15 D(13,1,9,12) -176.2292 calculate D2E/DX2 analytically ! ! D16 D(14,1,9,10) 56.6612 calculate D2E/DX2 analytically ! ! D17 D(14,1,9,11) 177.4449 calculate D2E/DX2 analytically ! ! D18 D(14,1,9,12) -63.0778 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 177.4863 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -62.4423 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 57.8565 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 57.86 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 177.9315 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -61.7698 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -58.9996 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 61.0718 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -178.6294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.041319 -0.026090 0.000662 2 6 0 0.047208 -0.049131 1.526631 3 6 0 1.465977 0.033041 2.093660 4 1 0 1.442189 0.055875 3.188534 5 1 0 2.065851 -0.828141 1.785058 6 1 0 1.977649 0.940994 1.751607 7 1 0 -0.539707 0.809697 1.884490 8 1 0 -0.460508 -0.949008 1.896282 9 6 0 -1.470977 0.027165 -0.522237 10 1 0 -1.494074 0.029664 -1.615379 11 1 0 -2.049483 -0.831438 -0.166015 12 1 0 -1.956820 0.943549 -0.164107 13 17 0 0.788993 -1.513845 -0.705727 14 1 0 0.540861 0.810616 -0.396791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528708 0.000000 3 C 2.579937 1.530091 0.000000 4 H 3.517107 2.172307 1.095370 0.000000 5 H 2.875330 2.179119 1.093947 1.772056 0.000000 6 H 2.842057 2.181184 1.096899 1.770568 1.771648 7 H 2.120315 1.100054 2.160952 2.489315 3.079178 8 H 2.149621 1.097359 2.171341 2.509973 2.531694 9 C 1.523214 2.551190 3.933020 4.717752 4.308633 10 H 2.173751 3.500569 4.745406 5.630267 4.997186 11 H 2.170043 2.805917 4.267542 4.922611 4.554413 12 H 2.153251 2.803593 4.200247 4.856071 4.808328 13 Cl 1.844402 2.771110 3.269209 4.249229 2.881765 14 H 1.094065 2.163887 2.768178 3.773139 3.125954 6 7 8 9 10 6 H 0.000000 7 H 2.524277 0.000000 8 H 3.088309 1.760527 0.000000 9 C 4.230659 2.696657 2.796997 0.000000 10 H 4.921379 3.710573 3.789171 1.093389 0.000000 11 H 4.799644 3.029409 2.606095 1.094880 1.775002 12 H 4.376072 2.494569 3.172683 1.097297 1.776376 13 Cl 3.671188 3.724717 2.941215 2.741504 2.902117 14 H 2.587851 2.524256 3.058954 2.162643 2.497158 11 12 13 14 11 H 0.000000 12 H 1.777405 0.000000 13 Cl 2.968824 3.724463 0.000000 14 H 3.075626 2.512015 2.357993 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 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 0.259515 0.450428 0.358135 2 6 0 -1.086620 0.689063 -0.325914 3 6 0 -2.213092 -0.246026 0.118885 4 1 0 -3.151405 0.016402 -0.381651 5 1 0 -1.980358 -1.287726 -0.120731 6 1 0 -2.381082 -0.177772 1.200693 7 1 0 -1.366771 1.729657 -0.105012 8 1 0 -0.946245 0.628327 -1.412561 9 6 0 1.316913 1.483526 -0.009014 10 1 0 2.267411 1.272928 0.488682 11 1 0 1.488698 1.499463 -1.090216 12 1 0 0.977384 2.479701 0.301495 13 17 0 0.900273 -1.225465 -0.069217 14 1 0 0.127421 0.409981 1.443444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250906 3.0618820 1.9747462 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1395756488 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 97 RedAO= T EigKep= 4.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/286783/Gau-19783.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12265806. 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) = -618.057081979 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 97 NOA= 25 NOB= 25 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12219740. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.00D-15 2.22D-09 XBig12= 4.02D+01 2.47D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.00D-15 2.22D-09 XBig12= 2.37D+00 3.77D-01. 42 vectors produced by pass 2 Test12= 4.00D-15 2.22D-09 XBig12= 4.16D-02 2.02D-02. 42 vectors produced by pass 3 Test12= 4.00D-15 2.22D-09 XBig12= 5.93D-05 1.09D-03. 42 vectors produced by pass 4 Test12= 4.00D-15 2.22D-09 XBig12= 4.45D-08 3.40D-05. 13 vectors produced by pass 5 Test12= 4.00D-15 2.22D-09 XBig12= 3.99D-11 9.25D-07. 3 vectors produced by pass 6 Test12= 4.00D-15 2.22D-09 XBig12= 2.48D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 226 with 45 vectors. Isotropic polarizability for W= 0.000000 53.03 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52191 -10.25109 -10.19654 -10.19033 -10.17864 Alpha occ. eigenvalues -- -9.43841 -7.20198 -7.19274 -7.19268 -0.85562 Alpha occ. eigenvalues -- -0.76851 -0.73187 -0.64141 -0.57970 -0.47841 Alpha occ. eigenvalues -- -0.44709 -0.43984 -0.42402 -0.38702 -0.36904 Alpha occ. eigenvalues -- -0.35599 -0.34907 -0.34269 -0.28813 -0.28738 Alpha virt. eigenvalues -- 0.02671 0.08658 0.11822 0.12314 0.15324 Alpha virt. eigenvalues -- 0.16012 0.16866 0.17546 0.17800 0.19235 Alpha virt. eigenvalues -- 0.22190 0.23363 0.24568 0.40211 0.44189 Alpha virt. eigenvalues -- 0.46250 0.48134 0.49087 0.50646 0.54735 Alpha virt. eigenvalues -- 0.56992 0.58851 0.61930 0.62758 0.64908 Alpha virt. eigenvalues -- 0.71907 0.73456 0.77771 0.82553 0.85194 Alpha virt. eigenvalues -- 0.88064 0.89123 0.89500 0.89744 0.90826 Alpha virt. eigenvalues -- 0.91980 0.92946 0.95815 0.96801 0.98003 Alpha virt. eigenvalues -- 0.99013 1.04419 1.09504 1.14463 1.37318 Alpha virt. eigenvalues -- 1.41933 1.44864 1.52069 1.61493 1.66609 Alpha virt. eigenvalues -- 1.82434 1.86567 1.89263 1.92503 1.96191 Alpha virt. eigenvalues -- 1.99932 2.05809 2.14024 2.20333 2.24893 Alpha virt. eigenvalues -- 2.28524 2.35693 2.37734 2.38633 2.53656 Alpha virt. eigenvalues -- 2.66534 2.72039 4.09330 4.22133 4.28285 Alpha virt. eigenvalues -- 4.36368 4.49589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077130 0.361274 -0.043185 0.004420 -0.005990 -0.005029 2 C 0.361274 5.019080 0.375994 -0.028166 -0.032374 -0.036246 3 C -0.043185 0.375994 5.065010 0.372722 0.380690 0.377357 4 H 0.004420 -0.028166 0.372722 0.569285 -0.028438 -0.030901 5 H -0.005990 -0.032374 0.380690 -0.028438 0.533006 -0.029773 6 H -0.005029 -0.036246 0.377357 -0.030901 -0.029773 0.575188 7 H -0.036552 0.364015 -0.038089 -0.003130 0.004761 -0.003716 8 H -0.040980 0.375502 -0.035939 -0.002792 -0.003787 0.004913 9 C 0.355902 -0.044556 0.004261 -0.000126 0.000094 0.000046 10 H -0.028806 0.004485 -0.000143 0.000002 0.000003 0.000000 11 H -0.035615 -0.005287 0.000020 0.000001 0.000004 0.000007 12 H -0.028029 -0.003248 -0.000052 -0.000006 -0.000006 0.000002 13 Cl 0.240164 -0.061045 -0.007148 0.000010 0.009229 -0.000060 14 H 0.371955 -0.046513 -0.003864 -0.000048 -0.000101 0.005239 7 8 9 10 11 12 1 C -0.036552 -0.040980 0.355902 -0.028806 -0.035615 -0.028029 2 C 0.364015 0.375502 -0.044556 0.004485 -0.005287 -0.003248 3 C -0.038089 -0.035939 0.004261 -0.000143 0.000020 -0.000052 4 H -0.003130 -0.002792 -0.000126 0.000002 0.000001 -0.000006 5 H 0.004761 -0.003787 0.000094 0.000003 0.000004 -0.000006 6 H -0.003716 0.004913 0.000046 0.000000 0.000007 0.000002 7 H 0.600516 -0.034182 -0.003640 -0.000023 -0.000105 0.003453 8 H -0.034182 0.576826 -0.003929 -0.000087 0.004674 -0.000030 9 C -0.003640 -0.003929 5.123392 0.374862 0.377622 0.358258 10 H -0.000023 -0.000087 0.374862 0.540732 -0.027992 -0.028044 11 H -0.000105 0.004674 0.377622 -0.027992 0.544369 -0.028207 12 H 0.003453 -0.000030 0.358258 -0.028044 -0.028207 0.570344 13 Cl 0.005436 -0.001153 -0.064311 -0.000385 -0.000409 0.005320 14 H -0.002119 0.005937 -0.043542 -0.003368 0.005168 -0.001970 13 14 1 C 0.240164 0.371955 2 C -0.061045 -0.046513 3 C -0.007148 -0.003864 4 H 0.000010 -0.000048 5 H 0.009229 -0.000101 6 H -0.000060 0.005239 7 H 0.005436 -0.002119 8 H -0.001153 0.005937 9 C -0.064311 -0.043542 10 H -0.000385 -0.003368 11 H -0.000409 0.005168 12 H 0.005320 -0.001970 13 Cl 17.043273 -0.051704 14 H -0.051704 0.584128 Mulliken charges: 1 1 C -0.186659 2 C -0.242915 3 C -0.447634 4 H 0.147167 5 H 0.172682 6 H 0.142975 7 H 0.143376 8 H 0.155028 9 C -0.434332 10 H 0.168765 11 H 0.165749 12 H 0.152216 13 Cl -0.117218 14 H 0.180800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005859 2 C 0.055489 3 C 0.015190 9 C 0.052398 13 Cl -0.117218 APT charges: 1 1 C 0.473859 2 C 0.064057 3 C 0.069304 4 H -0.028651 5 H 0.006530 6 H -0.026695 7 H -0.047202 8 H -0.028695 9 C 0.011057 10 H -0.005650 11 H 0.001010 12 H -0.017072 13 Cl -0.405196 14 H -0.066655 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.407204 2 C -0.011840 3 C 0.020488 9 C -0.010655 13 Cl -0.405196 Electronic spatial extent (au): = 655.6942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8877 Y= 2.1171 Z= 0.3748 Tot= 2.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6684 YY= -40.1430 ZZ= -38.9643 XY= 1.3931 XZ= 0.3162 YZ= 0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0765 YY= -0.5511 ZZ= 0.6276 XY= 1.3931 XZ= 0.3162 YZ= 0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5042 YYY= -2.9233 ZZZ= 0.4932 XYY= 0.8967 XXY= 0.6170 XXZ= -0.3739 XZZ= 0.8704 YZZ= -0.2781 YYZ= -0.4193 XYZ= 0.2157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.8612 YYYY= -305.5278 ZZZZ= -77.5618 XXXY= -3.4710 XXXZ= 4.8137 YYYX= -7.0988 YYYZ= 4.6303 ZZZX= -1.3436 ZZZY= -0.5396 XXYY= -133.4695 XXZZ= -93.4504 YYZZ= -67.4992 XXYZ= 0.8409 YYXZ= -0.9401 ZZXY= -0.4398 N-N= 2.321395756488D+02 E-N=-1.922443064464D+03 KE= 6.150167054918D+02 Exact polarizability: 55.846 -2.389 58.842 -0.321 1.436 44.394 Approx polarizability: 67.864 -7.828 83.166 -1.117 4.082 63.969 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 --- -17.1252 -4.8454 -0.0066 -0.0060 -0.0030 14.6615 Low frequencies --- 114.9027 215.9060 233.4031 Diagonal vibrational polarizability: 2.4722045 4.7190645 0.6330755 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 -- 114.8779 215.9053 233.4004 Red. masses -- 1.8498 1.9419 1.3360 Frc consts -- 0.0144 0.0533 0.0429 IR Inten -- 0.2215 1.2692 0.0736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 -0.02 -0.06 0.00 -0.02 0.02 -0.05 2 6 0.01 -0.08 -0.11 -0.02 0.00 0.03 0.00 -0.02 -0.10 3 6 -0.07 0.12 0.11 -0.14 0.11 -0.03 0.06 -0.02 0.07 4 1 -0.01 -0.03 -0.09 -0.19 0.52 0.27 -0.10 0.16 0.45 5 1 -0.08 0.02 0.51 -0.45 0.14 -0.45 -0.11 0.01 -0.22 6 1 -0.18 0.52 0.06 0.12 -0.23 0.03 0.43 -0.23 0.14 7 1 0.08 -0.01 -0.36 0.07 0.01 0.09 -0.01 -0.01 -0.17 8 1 0.03 -0.35 -0.09 -0.05 0.06 0.02 -0.03 -0.12 -0.09 9 6 -0.04 0.01 0.09 -0.07 -0.01 -0.04 0.03 0.01 0.07 10 1 -0.06 0.00 0.13 -0.03 0.01 -0.11 -0.10 0.12 0.37 11 1 0.01 0.09 0.10 -0.15 0.02 -0.05 0.34 -0.14 0.11 12 1 -0.08 -0.02 0.15 -0.09 -0.03 0.01 -0.10 0.04 -0.17 13 17 0.06 -0.01 -0.04 0.11 -0.03 0.02 -0.03 0.01 0.00 14 1 -0.10 -0.08 -0.03 0.01 -0.06 0.00 -0.10 0.02 -0.06 4 5 6 A A A Frequencies -- 252.8630 325.5049 387.6380 Red. masses -- 1.1867 2.6730 2.5931 Frc consts -- 0.0447 0.1669 0.2296 IR Inten -- 0.1965 1.5493 3.1293 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.09 -0.02 0.02 0.07 -0.02 0.18 2 6 0.02 -0.02 -0.06 0.11 0.01 0.03 0.14 -0.19 0.04 3 6 0.05 -0.01 0.01 0.08 0.05 -0.02 -0.05 -0.01 -0.04 4 1 -0.02 0.06 0.18 0.11 0.08 -0.06 0.03 0.29 -0.03 5 1 -0.02 0.00 -0.10 0.05 0.04 0.00 -0.31 -0.05 -0.15 6 1 0.21 -0.09 0.04 0.04 0.07 -0.02 -0.06 -0.09 -0.03 7 1 0.01 -0.01 -0.14 0.14 0.01 0.04 0.10 -0.12 -0.32 8 1 0.03 -0.10 -0.06 0.14 0.02 0.03 0.35 -0.49 0.08 9 6 -0.01 0.05 0.02 -0.14 0.22 -0.01 0.01 -0.02 -0.04 10 1 0.13 -0.23 -0.36 -0.10 0.63 0.09 0.08 0.08 -0.14 11 1 -0.35 0.46 -0.03 -0.08 0.19 0.00 -0.14 -0.20 -0.06 12 1 0.18 -0.05 0.53 -0.54 0.12 -0.14 0.02 0.02 -0.16 13 17 -0.03 -0.01 0.02 -0.05 -0.12 -0.01 -0.06 0.10 -0.03 14 1 -0.02 0.02 -0.03 0.13 -0.05 0.02 0.13 0.03 0.19 7 8 9 A A A Frequencies -- 460.1006 601.4057 805.1237 Red. masses -- 2.9580 3.4070 1.2226 Frc consts -- 0.3689 0.7260 0.4669 IR Inten -- 1.5379 29.6069 12.5516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.11 -0.12 0.27 0.22 -0.04 0.06 0.04 2 6 0.06 0.10 -0.06 -0.07 0.07 -0.02 0.04 -0.08 -0.05 3 6 0.20 0.08 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 4 1 0.08 -0.10 0.14 -0.07 -0.09 0.06 0.01 0.18 0.10 5 1 0.34 0.10 0.02 0.11 0.04 -0.10 -0.34 -0.16 0.25 6 1 0.36 0.09 0.03 0.04 -0.13 0.01 0.19 0.36 -0.02 7 1 0.11 0.12 -0.06 -0.22 0.13 -0.46 -0.13 -0.22 0.45 8 1 0.18 0.09 -0.04 0.18 -0.31 0.04 0.04 0.46 -0.08 9 6 -0.20 -0.18 -0.02 0.04 0.06 0.00 0.00 0.03 0.01 10 1 -0.11 -0.09 -0.17 0.06 -0.07 -0.11 0.01 -0.06 -0.05 11 1 -0.40 -0.34 -0.05 -0.12 -0.23 -0.03 -0.06 -0.10 0.00 12 1 -0.17 -0.13 -0.13 0.34 0.23 -0.19 0.14 0.10 -0.07 13 17 0.02 0.04 -0.01 0.05 -0.13 -0.05 0.00 -0.01 -0.01 14 1 -0.22 -0.12 0.10 -0.07 0.13 0.21 -0.15 0.04 0.02 10 11 12 A A A Frequencies -- 853.9307 980.8816 1016.8821 Red. masses -- 2.0301 1.4037 1.3408 Frc consts -- 0.8722 0.7957 0.8169 IR Inten -- 8.6491 7.3691 8.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 -0.11 -0.06 -0.08 -0.02 0.05 0.06 -0.01 2 6 0.07 -0.09 0.12 -0.01 -0.05 0.00 -0.05 0.03 -0.03 3 6 0.11 0.04 0.02 0.05 0.04 0.03 0.07 -0.03 0.03 4 1 0.35 0.35 -0.26 0.17 0.09 -0.17 0.27 0.33 -0.17 5 1 -0.06 0.04 -0.14 0.10 0.09 -0.15 -0.24 -0.07 -0.05 6 1 -0.23 -0.08 -0.03 -0.18 -0.16 0.01 -0.22 0.02 -0.02 7 1 0.04 -0.07 0.02 0.15 -0.02 0.08 -0.35 -0.04 -0.07 8 1 -0.05 -0.19 0.11 -0.31 -0.07 -0.04 -0.26 -0.04 -0.05 9 6 -0.10 -0.03 -0.02 0.05 0.11 0.04 0.03 -0.10 0.05 10 1 -0.32 -0.40 0.23 0.18 0.05 -0.22 0.21 0.34 -0.11 11 1 0.23 0.08 0.03 -0.19 -0.27 -0.01 -0.27 -0.02 0.00 12 1 0.11 0.00 0.12 0.30 0.28 -0.25 -0.36 -0.21 0.00 13 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.18 -0.09 -0.39 -0.29 -0.07 -0.10 0.06 -0.02 13 14 15 A A A Frequencies -- 1041.1691 1108.1604 1136.2885 Red. masses -- 2.5920 1.4157 2.2412 Frc consts -- 1.6555 1.0243 1.7049 IR Inten -- 1.3160 3.8585 2.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.07 -0.06 0.03 0.07 0.20 0.12 -0.04 2 6 0.23 0.10 -0.08 0.02 -0.10 -0.03 -0.07 -0.12 -0.02 3 6 -0.15 -0.12 0.12 -0.02 0.07 0.02 -0.02 0.10 -0.04 4 1 -0.06 -0.13 -0.06 -0.05 -0.18 -0.04 -0.14 -0.22 0.03 5 1 -0.10 -0.07 -0.05 0.30 0.17 -0.12 0.34 0.19 -0.07 6 1 -0.38 -0.35 0.09 -0.01 -0.18 0.03 0.17 -0.05 -0.01 7 1 0.48 0.14 0.07 0.28 -0.09 0.26 -0.02 -0.14 0.15 8 1 0.06 0.20 -0.10 -0.20 0.10 -0.07 -0.38 0.01 -0.07 9 6 -0.07 -0.04 0.06 0.07 -0.04 -0.04 -0.10 -0.04 0.10 10 1 -0.02 -0.06 -0.07 0.08 0.24 0.05 -0.06 -0.20 -0.06 11 1 -0.24 -0.24 0.03 0.06 0.26 -0.04 -0.28 -0.41 0.07 12 1 0.01 0.03 -0.08 -0.25 -0.19 0.13 0.10 0.09 -0.10 13 17 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.28 0.10 -0.11 -0.30 0.45 0.07 0.31 0.10 -0.03 16 17 18 A A A Frequencies -- 1190.5772 1280.1462 1336.6659 Red. masses -- 2.0243 1.2452 1.2370 Frc consts -- 1.6906 1.2023 1.3022 IR Inten -- 7.8822 17.4198 13.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.09 0.15 0.04 -0.06 0.00 -0.04 -0.08 -0.06 2 6 -0.04 0.05 -0.16 -0.02 0.05 0.07 -0.03 -0.01 -0.02 3 6 0.04 -0.01 0.08 0.02 -0.05 -0.07 0.00 0.02 0.05 4 1 0.20 0.13 -0.17 -0.05 0.07 0.12 0.07 0.00 -0.10 5 1 -0.12 0.00 -0.15 -0.15 -0.14 0.16 0.05 0.07 -0.11 6 1 -0.32 -0.16 0.03 0.14 0.21 -0.06 -0.08 -0.09 0.04 7 1 -0.08 -0.01 0.06 0.27 0.16 -0.09 -0.21 -0.07 0.02 8 1 -0.31 0.15 -0.20 -0.32 -0.25 0.05 0.54 0.15 0.04 9 6 -0.07 0.05 -0.07 -0.02 0.02 0.02 0.00 0.02 0.07 10 1 -0.25 -0.29 0.16 0.00 -0.04 -0.04 0.13 0.04 -0.16 11 1 0.32 0.06 0.00 -0.03 -0.10 0.02 -0.09 -0.11 0.05 12 1 0.25 0.09 0.14 0.08 0.06 -0.01 0.05 0.10 -0.14 13 17 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.16 0.22 0.18 -0.31 0.66 0.00 0.26 0.63 0.01 19 20 21 A A A Frequencies -- 1344.4398 1414.5133 1440.0636 Red. masses -- 1.2012 1.4991 1.2504 Frc consts -- 1.2792 1.7673 1.5278 IR Inten -- 12.2783 0.2590 3.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.01 -0.12 -0.04 0.00 -0.02 -0.02 0.00 2 6 -0.07 -0.01 -0.04 0.16 0.03 0.00 0.01 0.00 0.00 3 6 0.03 -0.05 0.00 -0.02 0.02 -0.03 -0.02 -0.02 0.01 4 1 0.10 0.14 -0.04 -0.11 -0.14 0.05 0.07 0.12 -0.08 5 1 -0.08 -0.06 -0.03 -0.06 -0.03 0.14 0.12 0.03 -0.06 6 1 0.00 0.13 -0.02 0.04 -0.14 -0.01 0.10 0.10 0.02 7 1 0.70 0.18 0.07 -0.36 -0.10 -0.02 0.00 0.01 -0.02 8 1 -0.07 0.03 -0.04 -0.61 -0.13 -0.09 -0.01 0.03 -0.01 9 6 0.02 -0.02 0.03 0.02 0.01 0.02 0.09 0.10 -0.03 10 1 0.07 0.12 -0.03 0.06 0.03 -0.03 -0.16 -0.46 0.20 11 1 -0.08 0.03 0.01 -0.07 0.05 0.01 -0.32 -0.43 -0.09 12 1 0.00 0.01 -0.06 0.00 0.04 -0.11 -0.50 -0.19 0.21 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.59 -0.06 0.08 0.55 0.11 0.08 0.06 0.04 0.02 22 23 24 A A A Frequencies -- 1443.2929 1503.7240 1516.3312 Red. masses -- 1.2494 1.0739 1.0470 Frc consts -- 1.5334 1.4307 1.4184 IR Inten -- 5.2629 0.5365 6.0256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.02 2 6 0.04 0.01 0.00 0.00 -0.06 0.05 0.01 0.02 -0.01 3 6 -0.11 -0.08 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.20 0.42 -0.26 0.05 0.03 -0.07 0.00 -0.04 -0.02 5 1 0.52 0.12 -0.17 -0.02 -0.03 0.16 -0.02 0.00 -0.02 6 1 0.41 0.33 0.07 0.08 -0.16 0.02 0.02 0.00 0.00 7 1 -0.11 -0.02 -0.03 0.04 0.11 -0.62 -0.03 -0.05 0.21 8 1 -0.11 -0.01 -0.02 -0.14 0.62 -0.02 0.05 -0.21 0.01 9 6 -0.03 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.04 10 1 0.04 0.12 -0.05 0.05 0.13 -0.06 0.02 0.45 0.10 11 1 0.10 0.11 0.02 0.11 -0.18 0.01 0.03 -0.48 -0.02 12 1 0.14 0.06 -0.05 0.06 -0.04 0.21 0.29 -0.08 0.60 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.01 0.01 0.02 0.00 0.08 0.01 -0.01 25 26 27 A A A Frequencies -- 1526.2430 1527.9616 1537.0985 Red. masses -- 1.0475 1.0414 1.0549 Frc consts -- 1.4377 1.4325 1.4685 IR Inten -- 0.6210 8.6700 5.7536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.03 0.01 -0.03 3 6 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.02 -0.04 4 1 0.11 -0.17 -0.31 -0.17 0.27 0.47 0.09 0.40 -0.02 5 1 -0.21 -0.03 0.00 0.34 0.06 -0.02 0.21 -0.09 0.65 6 1 0.29 -0.10 0.06 -0.46 0.15 -0.09 0.07 -0.54 0.03 7 1 0.00 0.02 -0.06 -0.06 -0.02 -0.11 0.04 -0.01 0.15 8 1 0.02 0.04 0.01 0.00 0.13 -0.02 0.10 -0.11 0.00 9 6 0.03 -0.03 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.22 0.13 0.50 -0.12 0.13 0.31 -0.01 -0.02 0.02 11 1 -0.51 0.20 -0.09 -0.31 0.07 -0.06 -0.02 0.02 0.00 12 1 0.26 0.09 -0.10 0.19 0.05 -0.01 -0.01 0.00 -0.02 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.04 -0.01 0.03 0.04 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 3029.3036 3052.6063 3053.2594 Red. masses -- 1.0645 1.0388 1.0392 Frc consts -- 5.7552 5.7032 5.7078 IR Inten -- 20.1492 31.3954 14.9718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 3 6 -0.01 0.00 0.00 0.04 0.02 -0.03 0.01 0.01 -0.01 4 1 0.06 -0.02 0.03 -0.42 0.12 -0.24 -0.15 0.04 -0.08 5 1 0.01 -0.03 -0.01 0.09 -0.37 -0.09 0.04 -0.16 -0.04 6 1 0.00 0.00 -0.02 -0.09 0.05 0.67 -0.04 0.02 0.26 7 1 -0.23 0.85 0.19 0.02 -0.05 -0.01 -0.03 0.11 0.03 8 1 0.05 -0.04 -0.39 0.01 0.00 -0.08 0.01 -0.01 -0.11 9 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.02 -0.05 0.01 10 1 -0.05 0.01 -0.02 -0.14 0.04 -0.07 0.33 -0.09 0.18 11 1 -0.01 0.00 0.07 -0.03 0.00 0.19 0.07 0.00 -0.45 12 1 0.04 -0.12 -0.04 0.09 -0.24 -0.08 -0.22 0.62 0.20 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 31 32 33 A A A Frequencies -- 3074.9176 3098.7680 3116.4989 Red. masses -- 1.0943 1.0893 1.1010 Frc consts -- 6.0964 6.1627 6.3006 IR Inten -- 5.0185 8.7427 34.3679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.00 -0.07 0.00 0.00 -0.01 2 6 0.02 -0.03 -0.07 0.01 -0.01 -0.02 0.00 0.00 -0.02 3 6 0.01 0.01 0.01 0.01 0.01 0.02 -0.04 0.00 -0.08 4 1 -0.13 0.04 -0.07 -0.13 0.04 -0.07 0.60 -0.18 0.31 5 1 0.04 -0.15 -0.03 0.02 -0.09 -0.02 -0.04 0.14 0.01 6 1 0.01 0.00 -0.06 0.01 -0.01 -0.11 -0.10 0.05 0.61 7 1 -0.09 0.34 0.06 -0.03 0.10 0.02 -0.01 0.05 0.01 8 1 -0.10 0.05 0.83 -0.03 0.02 0.24 -0.03 0.01 0.20 9 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.01 10 1 0.02 -0.01 0.01 -0.01 0.01 0.00 0.05 -0.01 0.03 11 1 0.00 0.00 0.00 0.04 0.00 -0.28 0.02 0.00 -0.16 12 1 0.00 0.00 0.00 0.05 -0.14 -0.04 0.04 -0.13 -0.04 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 -0.33 -0.10 -0.05 0.87 -0.01 0.00 0.08 34 35 36 A A A Frequencies -- 3123.1504 3138.6120 3146.3710 Red. masses -- 1.0978 1.1016 1.1031 Frc consts -- 6.3093 6.3934 6.4341 IR Inten -- 31.1121 24.2739 21.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.05 -0.08 -0.02 0.00 0.00 0.00 4 1 0.13 -0.04 0.07 -0.34 0.09 -0.19 0.01 0.00 0.01 5 1 0.01 -0.04 -0.01 -0.19 0.83 0.19 0.00 0.00 0.00 6 1 -0.02 0.01 0.09 -0.02 0.00 0.23 0.00 0.00 0.02 7 1 -0.02 0.06 0.01 -0.02 0.10 0.02 0.00 0.01 0.00 8 1 -0.01 0.01 0.12 -0.01 0.00 0.08 0.00 0.00 0.03 9 6 0.05 -0.05 -0.04 0.00 0.00 0.00 -0.05 0.02 -0.07 10 1 -0.35 0.07 -0.20 -0.02 0.00 -0.01 0.70 -0.16 0.36 11 1 -0.08 -0.02 0.57 0.00 0.00 0.03 -0.10 0.00 0.55 12 1 -0.19 0.55 0.17 -0.01 0.04 0.01 0.02 -0.06 -0.03 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.01 0.28 0.00 0.00 0.04 -0.02 -0.01 0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 92.03928 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.829847 589.422184 913.910460 X 0.988189 0.153239 -0.000086 Y -0.153234 0.988147 -0.009235 Z -0.001330 0.009139 0.999957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21717 0.14695 0.09477 Rotational constants (GHZ): 4.52509 3.06188 1.97475 Zero-point vibrational energy 325555.8 (Joules/Mol) 77.80970 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 165.28 310.64 335.81 363.81 468.33 (Kelvin) 557.72 661.98 865.29 1158.39 1228.61 1411.27 1463.06 1498.01 1594.39 1634.86 1712.97 1841.84 1923.16 1934.35 2035.17 2071.93 2076.57 2163.52 2181.66 2195.92 2198.39 2211.54 4358.49 4392.01 4392.95 4424.12 4458.43 4483.94 4493.51 4515.76 4526.92 Zero-point correction= 0.123998 (Hartree/Particle) Thermal correction to Energy= 0.130574 Thermal correction to Enthalpy= 0.131518 Thermal correction to Gibbs Free Energy= 0.093719 Sum of electronic and zero-point Energies= -617.933084 Sum of electronic and thermal Energies= -617.926508 Sum of electronic and thermal Enthalpies= -617.925564 Sum of electronic and thermal Free Energies= -617.963363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.936 22.835 79.554 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 26.866 Vibrational 80.159 16.874 13.218 Vibration 1 0.608 1.937 3.185 Vibration 2 0.645 1.817 1.993 Vibration 3 0.654 1.790 1.853 Vibration 4 0.664 1.758 1.711 Vibration 5 0.710 1.624 1.282 Vibration 6 0.756 1.497 1.009 Vibration 7 0.818 1.339 0.766 Vibration 8 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.780097D-43 -43.107851 -99.259496 Total V=0 0.845251D+14 13.926986 32.068070 Vib (Bot) 0.135465D-55 -55.868172 -128.641219 Vib (Bot) 1 0.178098D+01 0.250658 0.577162 Vib (Bot) 2 0.917720D+00 -0.037290 -0.085863 Vib (Bot) 3 0.842602D+00 -0.074378 -0.171261 Vib (Bot) 4 0.770796D+00 -0.113061 -0.260332 Vib (Bot) 5 0.575599D+00 -0.239880 -0.552345 Vib (Bot) 6 0.463923D+00 -0.333554 -0.768038 Vib (Bot) 7 0.369645D+00 -0.432215 -0.995212 Vib (Bot) 8 0.247926D+00 -0.605679 -1.394627 Vib (V=0) 0.146780D+02 1.166666 2.686347 Vib (V=0) 1 0.234983D+01 0.371037 0.854344 Vib (V=0) 2 0.154509D+01 0.188953 0.435081 Vib (V=0) 3 0.147978D+01 0.170198 0.391896 Vib (V=0) 4 0.141876D+01 0.151910 0.349786 Vib (V=0) 5 0.126244D+01 0.101211 0.233046 Vib (V=0) 6 0.118207D+01 0.072644 0.167270 Vib (V=0) 7 0.112180D+01 0.049916 0.114936 Vib (V=0) 8 0.105809D+01 0.024524 0.056468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347068D+08 7.540415 17.362447 Rotational 0.165923D+06 5.219905 12.019276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004730 0.000011918 0.000031553 2 6 -0.000026937 0.000000471 -0.000026214 3 6 0.000037279 0.000000036 0.000006188 4 1 -0.000004813 0.000002928 -0.000002639 5 1 -0.000002964 0.000002899 -0.000000208 6 1 -0.000001985 -0.000002329 -0.000001003 7 1 -0.000000302 0.000005469 -0.000005034 8 1 0.000005423 0.000005087 -0.000004590 9 6 -0.000015584 -0.000003404 -0.000006364 10 1 -0.000000505 -0.000001535 0.000005836 11 1 -0.000001893 -0.000000315 -0.000000015 12 1 -0.000000118 -0.000002592 -0.000000876 13 17 0.000010229 -0.000015482 0.000000292 14 1 0.000006902 -0.000003151 0.000003073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037279 RMS 0.000010860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031371 RMS 0.000006507 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 --- 0.00213 0.00287 0.00402 0.03498 0.03577 Eigenvalues --- 0.04013 0.04618 0.04746 0.04764 0.04782 Eigenvalues --- 0.05424 0.07548 0.08715 0.10847 0.12709 Eigenvalues --- 0.12873 0.13772 0.14447 0.14555 0.16231 Eigenvalues --- 0.16843 0.18395 0.20857 0.23422 0.28517 Eigenvalues --- 0.30063 0.31936 0.32729 0.33646 0.33711 Eigenvalues --- 0.33831 0.34176 0.34298 0.34313 0.34962 Eigenvalues --- 0.35025 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017261 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88884 -0.00003 0.00000 -0.00012 -0.00012 2.88872 R2 2.87846 0.00002 0.00000 0.00004 0.00004 2.87850 R3 3.48542 0.00002 0.00000 0.00013 0.00013 3.48555 R4 2.06748 0.00000 0.00000 0.00000 0.00000 2.06749 R5 2.89145 0.00003 0.00000 0.00011 0.00011 2.89156 R6 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 R7 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07369 R8 2.06995 0.00000 0.00000 -0.00001 -0.00001 2.06994 R9 2.06726 0.00000 0.00000 -0.00002 -0.00002 2.06724 R10 2.07284 0.00000 0.00000 -0.00002 -0.00002 2.07282 R11 2.06621 -0.00001 0.00000 -0.00002 -0.00002 2.06619 R12 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R13 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 A1 1.97964 0.00000 0.00000 0.00003 0.00003 1.97968 A2 1.92205 -0.00001 0.00000 -0.00003 -0.00003 1.92203 A3 1.92127 -0.00001 0.00000 -0.00002 -0.00002 1.92125 A4 1.89574 0.00000 0.00000 -0.00001 -0.00001 1.89573 A5 1.92623 0.00001 0.00000 0.00007 0.00007 1.92630 A6 1.81131 0.00000 0.00000 -0.00005 -0.00005 1.81126 A7 2.00734 0.00000 0.00000 0.00001 0.00001 2.00735 A8 1.85674 0.00000 0.00000 -0.00001 -0.00001 1.85673 A9 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A10 1.90947 0.00000 0.00000 0.00001 0.00001 1.90947 A11 1.92646 0.00000 0.00000 -0.00004 -0.00004 1.92642 A12 1.85853 0.00000 0.00000 0.00005 0.00005 1.85858 A13 1.92986 -0.00001 0.00000 -0.00007 -0.00007 1.92979 A14 1.94083 0.00000 0.00000 -0.00002 -0.00002 1.94080 A15 1.94059 0.00000 0.00000 0.00000 0.00000 1.94059 A16 1.88629 0.00000 0.00000 0.00004 0.00004 1.88634 A17 1.88028 0.00000 0.00000 0.00003 0.00003 1.88031 A18 1.88374 0.00000 0.00000 0.00003 0.00003 1.88377 A19 1.94241 0.00000 0.00000 -0.00001 -0.00001 1.94240 A20 1.93565 0.00000 0.00000 0.00001 0.00001 1.93566 A21 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A22 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A23 1.89129 0.00000 0.00000 0.00000 0.00000 1.89130 A24 1.89102 0.00000 0.00000 0.00000 0.00000 1.89101 D1 -3.04366 0.00000 0.00000 -0.00023 -0.00023 -3.04390 D2 -0.92683 0.00000 0.00000 -0.00023 -0.00023 -0.92706 D3 1.06899 0.00000 0.00000 -0.00018 -0.00018 1.06881 D4 1.11092 -0.00001 0.00000 -0.00022 -0.00022 1.11070 D5 -3.05544 0.00000 0.00000 -0.00022 -0.00022 -3.05565 D6 -1.05961 0.00000 0.00000 -0.00017 -0.00017 -1.05979 D7 -0.87584 0.00000 0.00000 -0.00013 -0.00013 -0.87598 D8 1.24099 0.00000 0.00000 -0.00013 -0.00013 1.24086 D9 -3.04637 0.00000 0.00000 -0.00008 -0.00008 -3.04646 D10 -3.12913 0.00000 0.00000 -0.00028 -0.00028 -3.12941 D11 -1.02106 0.00000 0.00000 -0.00027 -0.00027 -1.02133 D12 1.06421 0.00000 0.00000 -0.00027 -0.00027 1.06394 D13 -0.98594 0.00000 0.00000 -0.00030 -0.00030 -0.98624 D14 1.12213 0.00000 0.00000 -0.00029 -0.00029 1.12185 D15 -3.07578 0.00000 0.00000 -0.00029 -0.00029 -3.07607 D16 0.98892 0.00000 0.00000 -0.00033 -0.00033 0.98860 D17 3.09700 0.00000 0.00000 -0.00032 -0.00032 3.09668 D18 -1.10091 0.00000 0.00000 -0.00032 -0.00032 -1.10124 D19 3.09772 0.00000 0.00000 0.00005 0.00005 3.09777 D20 -1.08982 0.00000 0.00000 0.00004 0.00004 -1.08978 D21 1.00979 0.00000 0.00000 0.00006 0.00006 1.00985 D22 1.00985 0.00000 0.00000 0.00006 0.00006 1.00991 D23 3.10549 0.00000 0.00000 0.00005 0.00005 3.10554 D24 -1.07809 0.00000 0.00000 0.00007 0.00007 -1.07802 D25 -1.02974 0.00000 0.00000 0.00002 0.00002 -1.02972 D26 1.06590 0.00000 0.00000 0.00001 0.00001 1.06592 D27 -3.11767 0.00000 0.00000 0.00003 0.00003 -3.11764 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-8.188599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5287 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5232 -DE/DX = 0.0 ! ! R3 R(1,13) 1.8444 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1001 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0973 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.4252 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.1254 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0806 -DE/DX = 0.0 ! ! A4 A(9,1,13) 108.6179 -DE/DX = 0.0 ! ! A5 A(9,1,14) 110.3647 -DE/DX = 0.0 ! ! A6 A(13,1,14) 103.7804 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.012 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.3834 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.7729 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4044 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.3782 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.4861 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.573 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2012 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1877 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.0767 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7323 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9303 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.2917 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.9047 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.4343 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4158 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.3632 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.3472 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -174.389 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -53.1036 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 61.2486 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 63.651 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) -175.0636 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -60.7114 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -50.182 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 71.1034 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) -174.5444 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -179.2862 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -58.5025 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 60.9748 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) -56.4902 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 64.2935 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -176.2292 -DE/DX = 0.0 ! ! D16 D(14,1,9,10) 56.6612 -DE/DX = 0.0 ! ! D17 D(14,1,9,11) 177.4449 -DE/DX = 0.0 ! ! D18 D(14,1,9,12) -63.0778 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 177.4863 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -62.4423 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 57.8565 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.86 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.9315 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -61.7698 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.9996 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 61.0718 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.6294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\10-Sep-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H9Cl S-2-chlorobutane\\0,1\C,-0.0413194546,-0.0260896679,0.0006 623665\C,0.0472084745,-0.0491309251,1.5266307047\C,1.4659768263,0.0330 408384,2.0936596548\H,1.4421894096,0.0558747288,3.1885335708\H,2.06585 14555,-0.8281414503,1.7850582662\H,1.9776490574,0.9409938532,1.7516065 236\H,-0.5397066985,0.8096972676,1.884489804\H,-0.4605083761,-0.949008 2978,1.8962817431\C,-1.4709772511,0.0271646461,-0.5222370676\H,-1.4940 736083,0.029664299,-1.6153789837\H,-2.0494827185,-0.8314381484,-0.1660 153465\H,-1.9568199492,0.9435487338,-0.1641065789\Cl,0.7889933329,-1.5 138446577,-0.7057272187\H,0.5408605291,0.8106161034,-0.3967907715\\Ver 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Job cpu time: 0 days 0 hours 3 minutes 7.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 10 15:45:07 2018.