Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152938/Gau-31633.inp" -scrdir="/scratch/webmo-13362/152938/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31634. 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 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------- C5H9OCl ax C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Cl 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5214 B2 1.52172 B3 1.52067 B4 1.5207 B5 1.52076 B6 1.10693 B7 1.1084 B8 1.10833 B9 1.10672 B10 1.10807 B11 1.10674 B12 1.10799 B13 1.1066 B14 1.10836 B15 1.10713 A1 110.62389 A2 111.15967 A3 110.68636 A4 111.50156 A5 110.02263 A6 109.78912 A7 109.87436 A8 110.11344 A9 110.01178 A10 110.09004 A11 109.91442 A12 110.14989 A13 109.69326 A14 109.99667 D1 56.17422 D2 -57.01003 D3 -55.35863 D4 177.57887 D5 -66.31237 D6 65.79045 D7 -178.0162 D8 64.6868 D9 -179.01135 D10 66.18617 D11 -177.47452 D12 66.39264 D13 -177.63675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 estimate D2E/DX2 ! ! R2 R(1,6) 1.5208 estimate D2E/DX2 ! ! R3 R(1,15) 1.1084 estimate D2E/DX2 ! ! R4 R(1,16) 1.1071 estimate D2E/DX2 ! ! R5 R(2,3) 1.5217 estimate D2E/DX2 ! ! R6 R(2,13) 1.108 estimate D2E/DX2 ! ! R7 R(2,14) 1.1066 estimate D2E/DX2 ! ! R8 R(3,4) 1.5207 estimate D2E/DX2 ! ! R9 R(4,5) 1.5207 estimate D2E/DX2 ! ! R10 R(4,11) 1.1081 estimate D2E/DX2 ! ! R11 R(4,12) 1.1067 estimate D2E/DX2 ! ! R12 R(5,6) 1.5217 estimate D2E/DX2 ! ! R13 R(5,9) 1.1083 estimate D2E/DX2 ! ! R14 R(5,10) 1.1067 estimate D2E/DX2 ! ! R15 R(6,7) 1.1069 estimate D2E/DX2 ! ! R16 R(6,8) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5016 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.6933 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.9967 estimate D2E/DX2 ! ! A4 A(6,1,15) 109.7222 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9726 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.7954 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6239 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.9144 estimate D2E/DX2 ! ! A9 A(1,2,14) 110.1499 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.9001 estimate D2E/DX2 ! ! A11 A(3,2,14) 110.229 estimate D2E/DX2 ! ! A12 A(13,2,14) 105.9196 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1597 estimate D2E/DX2 ! ! A14 A(3,4,5) 110.6864 estimate D2E/DX2 ! ! A15 A(3,4,11) 110.0118 estimate D2E/DX2 ! ! A16 A(3,4,12) 110.09 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.9368 estimate D2E/DX2 ! ! A18 A(5,4,12) 110.137 estimate D2E/DX2 ! ! A19 A(11,4,12) 105.8705 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.8481 estimate D2E/DX2 ! ! A21 A(4,5,9) 109.8797 estimate D2E/DX2 ! ! A22 A(4,5,10) 110.1697 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.8744 estimate D2E/DX2 ! ! A24 A(6,5,10) 110.1134 estimate D2E/DX2 ! ! A25 A(9,5,10) 105.8364 estimate D2E/DX2 ! ! A26 A(1,6,5) 111.1141 estimate D2E/DX2 ! ! A27 A(1,6,7) 110.0226 estimate D2E/DX2 ! ! A28 A(1,6,8) 109.7891 estimate D2E/DX2 ! ! A29 A(5,6,7) 110.072 estimate D2E/DX2 ! ! A30 A(5,6,8) 109.8582 estimate D2E/DX2 ! ! A31 A(7,6,8) 105.8512 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.3586 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 66.1862 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -177.4745 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 66.3926 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -172.0626 estimate D2E/DX2 ! ! D6 D(15,1,2,14) -55.7232 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -177.6367 estimate D2E/DX2 ! ! D8 D(16,1,2,13) -56.0919 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 60.2474 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.4188 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.5789 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.3124 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -66.3157 estimate D2E/DX2 ! ! D14 D(15,1,6,7) 55.8444 estimate D2E/DX2 ! ! D15 D(15,1,6,8) 171.9531 estimate D2E/DX2 ! ! D16 D(16,1,6,5) 177.7107 estimate D2E/DX2 ! ! D17 D(16,1,6,7) -60.1292 estimate D2E/DX2 ! ! D18 D(16,1,6,8) 55.9796 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.1742 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -65.379 estimate D2E/DX2 ! ! D21 D(14,2,3,4) 178.2437 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -57.01 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 64.6868 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -179.0114 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 56.6125 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -65.0243 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 178.7464 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -65.1284 estimate D2E/DX2 ! ! D29 D(11,4,5,9) 173.2348 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 57.0055 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 178.5863 estimate D2E/DX2 ! ! D32 D(12,4,5,9) 56.9495 estimate D2E/DX2 ! ! D33 D(12,4,5,10) -59.2798 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -55.8495 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -177.9809 estimate D2E/DX2 ! ! D36 D(4,5,6,8) 65.8414 estimate D2E/DX2 ! ! D37 D(9,5,6,1) 65.7905 estimate D2E/DX2 ! ! D38 D(9,5,6,7) -56.341 estimate D2E/DX2 ! ! D39 D(9,5,6,8) -172.5187 estimate D2E/DX2 ! ! D40 D(10,5,6,1) -178.0162 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 59.8523 estimate D2E/DX2 ! ! D42 D(10,5,6,8) -56.3253 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 1.521400 3 8 0 1.424200 0.000000 2.057399 4 6 0 2.216000 1.178100 1.511900 5 6 0 2.223600 1.162300 -0.008700 6 6 0 0.804300 1.164100 -0.557400 7 1 0 0.824400 1.115901 -1.663100 8 1 0 0.304300 2.120600 -0.305100 9 1 0 2.767500 0.268201 -0.373601 10 1 0 2.782699 2.035101 -0.396600 11 1 0 1.781000 2.129300 1.877700 12 1 0 3.252700 1.151001 1.898400 13 17 0 -0.545000 0.887800 1.898800 14 1 0 -0.552300 -0.879900 1.902600 15 1 0 0.417900 -0.956200 -0.373500 16 1 0 -1.039500 0.042900 -0.378601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521400 0.000000 3 O 2.502246 1.521723 0.000000 4 C 2.929918 2.509714 1.520670 0.000000 5 C 2.509066 2.938800 2.501750 1.520701 0.000000 6 C 1.520764 2.514645 2.928580 2.505014 1.521673 7 H 2.165819 3.473602 3.930282 3.467138 2.167245 8 H 2.163938 2.815252 3.366381 2.800784 2.165618 9 H 2.805452 3.364820 2.790367 2.164990 1.108329 10 H 3.470208 3.945095 3.465439 2.167480 1.106724 11 H 3.351363 2.798719 2.166453 1.108069 2.165523 12 H 3.938119 3.470877 2.166448 1.106736 2.167073 13 Cl 2.165792 1.107991 2.165893 2.803050 3.373285 14 H 2.167751 1.106604 2.169041 3.471527 3.940720 15 H 1.108360 2.163240 2.799327 3.367957 2.807432 16 H 1.107131 2.166196 3.464932 3.932042 3.469540 6 7 8 9 10 6 C 0.000000 7 H 1.106933 0.000000 8 H 1.108399 1.767509 0.000000 9 H 2.165773 2.481339 3.082763 0.000000 10 H 2.167617 2.506768 2.481561 1.767115 0.000000 11 H 2.795580 3.805171 2.635400 3.083055 2.486909 12 H 3.467822 4.310703 3.806389 2.485305 2.503908 13 Cl 2.816003 3.822881 2.664260 4.064525 4.202230 14 H 3.474176 4.311930 3.822395 4.185725 4.990568 15 H 2.163053 2.474250 3.079656 2.649486 3.813226 16 H 2.165331 2.505074 2.475488 3.813664 4.310266 11 12 13 14 15 11 H 0.000000 12 H 1.767315 0.000000 13 Cl 2.636673 3.806810 0.000000 14 H 3.807912 4.313073 1.767719 0.000000 15 H 4.055398 4.199752 3.080724 2.475428 0.000000 16 H 4.171232 4.983533 2.478899 2.508545 1.766987 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 0.156265 1.265104 0.599881 2 6 0 0.971856 -0.013534 0.479245 3 8 0 0.095821 -1.233278 0.725062 4 6 0 -1.094301 -1.254053 -0.221308 5 6 0 -1.912307 0.020500 -0.083774 6 6 0 -1.047465 1.248192 -0.329349 7 1 0 -1.646363 2.168714 -0.190560 8 1 0 -0.707487 1.264371 -1.384196 9 1 0 -2.361797 0.072511 0.927980 10 1 0 -2.762838 0.006322 -0.791753 11 1 0 -0.745445 -1.368140 -1.266822 12 1 0 -1.728176 -2.137661 -0.015631 13 17 0 1.430288 -0.075181 -0.527574 14 1 0 1.814754 0.002912 1.196061 15 1 0 -0.181686 1.395119 1.647425 16 1 0 0.793296 2.142895 0.377589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6882525 2.3542101 1.8106004 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 432.7324481653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 2.32D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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=34154197. 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) = -730.653899683 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.9998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52005 -19.12275 -10.26817 -10.22976 -10.18914 Alpha occ. eigenvalues -- -10.18537 -10.18524 -9.48651 -7.25091 -7.23340 Alpha occ. eigenvalues -- -7.23187 -1.13287 -0.95113 -0.80637 -0.73310 Alpha occ. eigenvalues -- -0.65568 -0.63027 -0.58348 -0.54626 -0.53088 Alpha occ. eigenvalues -- -0.48658 -0.46089 -0.42975 -0.42271 -0.37494 Alpha occ. eigenvalues -- -0.37084 -0.35252 -0.33402 -0.31954 -0.26395 Alpha occ. eigenvalues -- -0.24014 -0.22875 Alpha virt. eigenvalues -- 0.06480 0.08270 0.09560 0.12285 0.14395 Alpha virt. eigenvalues -- 0.14969 0.15625 0.16671 0.17160 0.17349 Alpha virt. eigenvalues -- 0.18554 0.19705 0.22853 0.24179 0.25379 Alpha virt. eigenvalues -- 0.27463 0.40125 0.42112 0.46798 0.48887 Alpha virt. eigenvalues -- 0.51056 0.53934 0.55553 0.56231 0.60519 Alpha virt. eigenvalues -- 0.61289 0.62765 0.64763 0.67786 0.69948 Alpha virt. eigenvalues -- 0.71425 0.75000 0.77915 0.80327 0.81572 Alpha virt. eigenvalues -- 0.83757 0.84766 0.87178 0.87738 0.88641 Alpha virt. eigenvalues -- 0.92666 0.93802 0.94263 0.95867 0.97657 Alpha virt. eigenvalues -- 1.00230 1.01266 1.10718 1.14077 1.18013 Alpha virt. eigenvalues -- 1.18719 1.34613 1.40239 1.42307 1.43612 Alpha virt. eigenvalues -- 1.51526 1.55209 1.64785 1.67030 1.69586 Alpha virt. eigenvalues -- 1.74929 1.79064 1.79913 1.87960 1.91096 Alpha virt. eigenvalues -- 1.91987 1.93915 2.01216 2.01631 2.07078 Alpha virt. eigenvalues -- 2.10792 2.13663 2.15762 2.21113 2.30408 Alpha virt. eigenvalues -- 2.32189 2.36314 2.39442 2.40146 2.45252 Alpha virt. eigenvalues -- 2.52586 2.59403 2.66328 2.67946 2.74345 Alpha virt. eigenvalues -- 2.79728 2.90813 3.16137 3.89802 4.17306 Alpha virt. eigenvalues -- 4.26143 4.37641 4.43417 4.58100 4.58423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390919 0.403738 -0.040398 -0.025521 -0.040371 0.348787 2 C 0.403738 5.035003 0.184405 -0.005199 -0.015856 -0.031462 3 O -0.040398 0.184405 8.452603 0.229344 -0.037247 -0.012605 4 C -0.025521 -0.005199 0.229344 4.891227 0.344958 -0.039490 5 C -0.040371 -0.015856 -0.037247 0.344958 5.074633 0.373318 6 C 0.348787 -0.031462 -0.012605 -0.039490 0.373318 5.048056 7 H -0.029971 0.004833 -0.000110 0.004781 -0.034151 0.377439 8 H -0.044477 -0.010807 0.000229 -0.004381 -0.039259 0.373815 9 H -0.001892 -0.002047 0.001650 -0.035575 0.369943 -0.043662 10 H 0.005472 0.000623 0.002701 -0.026244 0.350284 -0.036065 11 H 0.001300 -0.008768 -0.038653 0.353116 -0.053277 -0.009115 12 H -0.000225 0.003804 -0.022523 0.377377 -0.037660 0.004952 13 Cl -0.269376 0.072279 -0.142433 0.006450 -0.006015 0.009662 14 H -0.086450 0.461848 -0.046777 0.005752 -0.000863 0.006661 15 H 0.338733 -0.036219 0.002348 -0.000947 -0.004381 -0.028310 16 H 0.358381 -0.031783 0.002389 0.000313 0.005517 -0.039952 7 8 9 10 11 12 1 C -0.029971 -0.044477 -0.001892 0.005472 0.001300 -0.000225 2 C 0.004833 -0.010807 -0.002047 0.000623 -0.008768 0.003804 3 O -0.000110 0.000229 0.001650 0.002701 -0.038653 -0.022523 4 C 0.004781 -0.004381 -0.035575 -0.026244 0.353116 0.377377 5 C -0.034151 -0.039259 0.369943 0.350284 -0.053277 -0.037660 6 C 0.377439 0.373815 -0.043662 -0.036065 -0.009115 0.004952 7 H 0.583588 -0.034950 -0.004359 -0.002731 -0.000062 -0.000165 8 H -0.034950 0.591708 0.005540 -0.004292 0.003842 -0.000042 9 H -0.004359 0.005540 0.594828 -0.034648 0.006139 -0.005914 10 H -0.002731 -0.004292 -0.034648 0.613910 0.000125 -0.000226 11 H -0.000062 0.003842 0.006139 0.000125 0.641482 -0.045007 12 H -0.000165 -0.000042 -0.005914 -0.000226 -0.045007 0.573862 13 Cl -0.001024 0.013755 0.000649 -0.000370 0.012601 -0.001851 14 H -0.000034 -0.000104 -0.000145 0.000011 -0.000282 0.000018 15 H -0.004921 0.005602 0.004566 -0.000065 0.000078 -0.000001 16 H -0.003059 -0.003864 -0.000013 -0.000116 0.000043 0.000013 13 14 15 16 1 C -0.269376 -0.086450 0.338733 0.358381 2 C 0.072279 0.461848 -0.036219 -0.031783 3 O -0.142433 -0.046777 0.002348 0.002389 4 C 0.006450 0.005752 -0.000947 0.000313 5 C -0.006015 -0.000863 -0.004381 0.005517 6 C 0.009662 0.006661 -0.028310 -0.039952 7 H -0.001024 -0.000034 -0.004921 -0.003059 8 H 0.013755 -0.000104 0.005602 -0.003864 9 H 0.000649 -0.000145 0.004566 -0.000013 10 H -0.000370 0.000011 -0.000065 -0.000116 11 H 0.012601 -0.000282 0.000078 0.000043 12 H -0.001851 0.000018 -0.000001 0.000013 13 Cl 17.286827 -0.246661 0.020287 0.000148 14 H -0.246661 0.797272 -0.000556 0.000372 15 H 0.020287 -0.000556 0.594404 -0.032873 16 H 0.000148 0.000372 -0.032873 0.605399 Mulliken charges: 1 1 C -0.308650 2 C -0.024391 3 O -0.534925 4 C -0.075960 5 C -0.249573 6 C -0.302029 7 H 0.144896 8 H 0.147686 9 H 0.144939 10 H 0.131630 11 H 0.136440 12 H 0.153588 13 Cl 0.245071 14 H 0.109937 15 H 0.142254 16 H 0.139086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027310 2 C 0.085546 3 O -0.534925 4 C 0.214068 5 C 0.026996 6 C -0.009446 13 Cl 0.245071 Electronic spatial extent (au): = 762.5062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5434 Y= 1.5962 Z= -0.8491 Tot= 1.8879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8971 YY= -50.0817 ZZ= -50.4904 XY= 1.9255 XZ= 1.2280 YZ= 2.2823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9260 YY= -1.2586 ZZ= -1.6674 XY= 1.9255 XZ= 1.2280 YZ= 2.2823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5694 YYY= -2.0437 ZZZ= -2.6052 XYY= -0.5325 XXY= -2.8939 XXZ= 2.4330 XZZ= 2.9192 YZZ= 0.0429 YYZ= -2.9012 XYZ= -0.2129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.5762 YYYY= -327.7872 ZZZZ= -153.4720 XXXY= 3.5343 XXXZ= 2.5334 YYYX= 6.8136 YYYZ= 0.5132 ZZZX= -6.2168 ZZZY= 0.1189 XXYY= -134.1782 XXZZ= -108.4880 YYZZ= -84.7023 XXYZ= -1.4084 YYXZ= -1.4990 ZZXY= -0.6026 N-N= 4.327324481653D+02 E-N=-2.590932749255D+03 KE= 7.308308093986D+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 0.023595472 -0.054547807 -0.059538684 2 6 0.855282278 -1.432101054 -0.611062142 3 8 0.062858677 -0.005537842 -0.016700437 4 6 -0.014704246 -0.018425209 0.009921580 5 6 0.010406422 -0.000820123 -0.005750734 6 6 -0.003027513 0.009419066 -0.011015574 7 1 -0.002243203 -0.000938610 0.006896453 8 1 0.003729913 -0.004162049 -0.002214047 9 1 -0.003983945 0.003608830 0.003884665 10 1 -0.002334269 -0.002747886 0.003698323 11 1 0.000000627 -0.005398818 -0.000472525 12 1 -0.011571388 -0.010344369 0.003915314 13 17 -0.961427696 1.571286386 0.685540971 14 1 0.038847310 -0.053842917 -0.012264821 15 1 0.000279148 0.005107878 -0.001922619 16 1 0.004292413 -0.000555477 0.007084276 ------------------------------------------------------------------- Cartesian Forces: Max 1.571286386 RMS 0.382876318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.965449983 RMS 0.208773453 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00685 0.00695 0.00890 0.02580 0.02763 Eigenvalues --- 0.04147 0.04644 0.04847 0.05101 0.05202 Eigenvalues --- 0.05699 0.06328 0.07277 0.07713 0.08139 Eigenvalues --- 0.08180 0.08244 0.08721 0.10608 0.11171 Eigenvalues --- 0.12072 0.12532 0.14768 0.16720 0.19181 Eigenvalues --- 0.22516 0.28808 0.28904 0.29127 0.30204 Eigenvalues --- 0.30266 0.30298 0.32770 0.32774 0.32778 Eigenvalues --- 0.32805 0.32906 0.32927 0.32948 0.32949 Eigenvalues --- 0.32962 9.27505 RFO step: Lambda=-4.26001109D-01 EMin= 6.84913435D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03773444 RMS(Int)= 0.00120286 Iteration 2 RMS(Cart)= 0.00129172 RMS(Int)= 0.00056123 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00056122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87503 0.05623 0.00000 0.07776 0.07799 2.95302 R2 2.87383 0.00447 0.00000 0.00646 0.00651 2.88033 R3 2.09450 -0.00367 0.00000 -0.00486 -0.00486 2.08963 R4 2.09217 -0.00647 0.00000 -0.00856 -0.00856 2.08361 R5 2.87564 0.03191 0.00000 0.04343 0.04369 2.91933 R6 2.09380 1.96545 0.00000 0.20260 0.20260 2.29640 R7 2.09118 0.01920 0.00000 0.02540 0.02540 2.11658 R8 2.87365 -0.04312 0.00000 -0.05946 -0.05951 2.81414 R9 2.87371 0.00263 0.00000 0.00304 0.00281 2.87652 R10 2.09395 -0.00481 0.00000 -0.00637 -0.00637 2.08757 R11 2.09143 -0.00921 0.00000 -0.01220 -0.01220 2.07923 R12 2.87554 0.00569 0.00000 0.00820 0.00793 2.88348 R13 2.09444 -0.00613 0.00000 -0.00814 -0.00814 2.08630 R14 2.09141 -0.00465 0.00000 -0.00615 -0.00615 2.08525 R15 2.09180 -0.00689 0.00000 -0.00912 -0.00912 2.08268 R16 2.09457 -0.00578 0.00000 -0.00766 -0.00766 2.08691 A1 1.94607 -0.00591 0.00000 -0.00813 -0.00771 1.93836 A2 1.91451 0.00981 0.00000 0.01709 0.01702 1.93153 A3 1.91980 -0.00697 0.00000 -0.01379 -0.01392 1.90588 A4 1.91501 -0.00410 0.00000 -0.00841 -0.00854 1.90648 A5 1.91938 0.00776 0.00000 0.01331 0.01316 1.93254 A6 1.84648 -0.00024 0.00000 0.00046 0.00060 1.84708 A7 1.93075 -0.02651 0.00000 -0.04436 -0.04504 1.88571 A8 1.91837 0.03664 0.00000 0.06541 0.06562 1.98398 A9 1.92248 -0.01761 0.00000 -0.03657 -0.03908 1.88340 A10 1.91812 0.00871 0.00000 0.01919 0.01953 1.93765 A11 1.92386 -0.01412 0.00000 -0.03515 -0.03852 1.88534 A12 1.84865 0.01508 0.00000 0.03555 0.03613 1.88477 A13 1.94010 0.00443 0.00000 0.00357 0.00359 1.94369 A14 1.93184 0.00302 0.00000 0.00352 0.00334 1.93518 A15 1.92007 -0.00236 0.00000 -0.00313 -0.00328 1.91678 A16 1.92143 -0.00953 0.00000 -0.01831 -0.01812 1.90331 A17 1.91876 0.00671 0.00000 0.01218 0.01229 1.93104 A18 1.92225 0.00099 0.00000 0.00329 0.00319 1.92545 A19 1.84779 0.00105 0.00000 0.00238 0.00227 1.85006 A20 1.93466 0.01308 0.00000 0.01778 0.01749 1.95215 A21 1.91776 -0.00738 0.00000 -0.01213 -0.01197 1.90579 A22 1.92282 -0.00264 0.00000 -0.00250 -0.00252 1.92030 A23 1.91767 -0.00534 0.00000 -0.00833 -0.00832 1.90935 A24 1.92184 -0.00148 0.00000 0.00000 0.00018 1.92202 A25 1.84719 0.00311 0.00000 0.00429 0.00422 1.85142 A26 1.93931 -0.01001 0.00000 -0.01612 -0.01652 1.92278 A27 1.92026 0.00356 0.00000 0.00513 0.00519 1.92545 A28 1.91618 0.00200 0.00000 0.00335 0.00355 1.91973 A29 1.92112 0.00077 0.00000 0.00062 0.00069 1.92181 A30 1.91739 0.00600 0.00000 0.01028 0.01045 1.92784 A31 1.84745 -0.00181 0.00000 -0.00240 -0.00249 1.84496 D1 -0.96619 -0.01883 0.00000 -0.03907 -0.03807 -1.00426 D2 1.15517 -0.00098 0.00000 -0.00068 -0.00062 1.15455 D3 -3.09751 0.02861 0.00000 0.05962 0.05877 -3.03874 D4 1.15877 -0.02122 0.00000 -0.04340 -0.04242 1.11635 D5 -3.00306 -0.00337 0.00000 -0.00501 -0.00496 -3.00802 D6 -0.97255 0.02622 0.00000 0.05529 0.05443 -0.91813 D7 -3.10035 -0.01984 0.00000 -0.04088 -0.04001 -3.14035 D8 -0.97899 -0.00199 0.00000 -0.00249 -0.00255 -0.98154 D9 1.05151 0.02760 0.00000 0.05782 0.05684 1.10835 D10 0.96724 0.00944 0.00000 0.01892 0.01906 0.98630 D11 3.09934 0.00611 0.00000 0.01236 0.01238 3.11172 D12 -1.15737 0.00715 0.00000 0.01437 0.01447 -1.14290 D13 -1.15743 0.00378 0.00000 0.00848 0.00851 -1.14891 D14 0.97467 0.00045 0.00000 0.00193 0.00184 0.97651 D15 3.00115 0.00149 0.00000 0.00394 0.00392 3.00507 D16 3.10164 0.00197 0.00000 0.00513 0.00522 3.10686 D17 -1.04945 -0.00136 0.00000 -0.00143 -0.00145 -1.05091 D18 0.97703 -0.00032 0.00000 0.00058 0.00063 0.97766 D19 0.98043 0.02206 0.00000 0.04355 0.04265 1.02307 D20 -1.14108 -0.01227 0.00000 -0.02210 -0.02239 -1.16347 D21 3.11094 -0.02748 0.00000 -0.05606 -0.05465 3.05629 D22 -0.99501 -0.01439 0.00000 -0.02839 -0.02861 -1.02362 D23 1.12900 -0.00553 0.00000 -0.01285 -0.01312 1.11588 D24 -3.12434 -0.01123 0.00000 -0.02255 -0.02271 3.13614 D25 0.98807 0.00037 0.00000 -0.00006 -0.00035 0.98773 D26 -1.13489 0.00340 0.00000 0.00682 0.00675 -1.12814 D27 3.11971 0.00550 0.00000 0.01020 0.01005 3.12977 D28 -1.13671 -0.00315 0.00000 -0.00659 -0.00677 -1.14347 D29 3.02352 -0.00012 0.00000 0.00029 0.00033 3.02384 D30 0.99493 0.00198 0.00000 0.00367 0.00363 0.99857 D31 3.11692 -0.00895 0.00000 -0.01857 -0.01880 3.09812 D32 0.99396 -0.00592 0.00000 -0.01169 -0.01170 0.98225 D33 -1.03463 -0.00382 0.00000 -0.00831 -0.00840 -1.04302 D34 -0.97476 0.00438 0.00000 0.00900 0.00900 -0.96575 D35 -3.10635 0.00609 0.00000 0.01295 0.01302 -3.09333 D36 1.14915 0.00432 0.00000 0.00950 0.00949 1.15864 D37 1.14826 0.00015 0.00000 -0.00011 -0.00021 1.14805 D38 -0.98334 0.00187 0.00000 0.00383 0.00382 -0.97952 D39 -3.01102 0.00010 0.00000 0.00038 0.00028 -3.01074 D40 -3.10697 -0.00007 0.00000 0.00022 0.00016 -3.10681 D41 1.04462 0.00165 0.00000 0.00416 0.00418 1.04880 D42 -0.98306 -0.00012 0.00000 0.00071 0.00065 -0.98242 Item Value Threshold Converged? Maximum Force 1.965450 0.000450 NO RMS Force 0.208773 0.000300 NO Maximum Displacement 0.196273 0.001800 NO RMS Displacement 0.038244 0.001200 NO Predicted change in Energy=-2.322128D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007092 -0.004760 -0.020166 2 6 0 -0.015155 0.026300 1.542039 3 8 0 1.446463 0.006943 2.041879 4 6 0 2.216769 1.165597 1.511029 5 6 0 2.217847 1.164697 -0.011160 6 6 0 0.802004 1.169051 -0.580066 7 1 0 0.835607 1.118363 -1.680492 8 1 0 0.292465 2.118936 -0.339933 9 1 0 2.755743 0.271135 -0.373213 10 1 0 2.781550 2.034762 -0.389136 11 1 0 1.791174 2.108066 1.899583 12 1 0 3.247179 1.117571 1.893875 13 17 0 -0.620812 0.973783 2.002663 14 1 0 -0.515580 -0.910344 1.898094 15 1 0 0.448134 -0.950688 -0.385493 16 1 0 -1.028682 0.009790 -0.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562672 0.000000 3 O 2.514748 1.544844 0.000000 4 C 2.932059 2.506081 1.489179 0.000000 5 C 2.501030 2.948673 2.480000 1.522189 0.000000 6 C 1.524207 2.544987 2.939459 2.524727 1.525872 7 H 2.168992 3.507293 3.932486 3.477879 2.167811 8 H 2.166511 2.831178 3.386038 2.835112 2.173881 9 H 2.784931 3.377278 2.759834 2.154280 1.104023 10 H 3.463150 3.947773 3.435745 2.164498 1.103467 11 H 3.366366 2.779282 2.133962 1.104696 2.173231 12 H 3.927002 3.457959 2.120844 1.100282 2.165849 13 Cl 2.333163 1.215204 2.282531 2.886238 3.485674 14 H 2.184717 1.120047 2.170646 3.453272 3.927171 15 H 1.105785 2.210095 2.793896 3.347167 2.783319 16 H 1.102600 2.188812 3.475471 3.938639 3.467468 6 7 8 9 10 6 C 0.000000 7 H 1.102105 0.000000 8 H 1.104344 1.758763 0.000000 9 H 2.160124 2.472588 3.079483 0.000000 10 H 2.168989 2.508801 2.490994 1.763887 0.000000 11 H 2.829994 3.835304 2.694750 3.077387 2.494885 12 H 3.478780 4.311818 3.837051 2.469342 2.504034 13 Cl 2.955169 3.963293 2.762825 4.188034 4.292138 14 H 3.493020 4.329854 3.852043 4.154068 4.977564 15 H 2.157864 2.471463 3.073905 2.611142 3.789163 16 H 2.174507 2.519828 2.489434 3.793518 4.314911 11 12 13 14 15 11 H 0.000000 12 H 1.760983 0.000000 13 Cl 2.667378 3.872191 0.000000 14 H 3.798937 4.274438 1.889959 0.000000 15 H 4.047382 4.160273 3.248003 2.478939 0.000000 16 H 4.199143 4.976186 2.618850 2.526170 1.761719 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 0.034723 1.299022 0.624846 2 6 0 0.942926 0.031307 0.524797 3 8 0 0.058391 -1.211481 0.768966 4 6 0 -1.052178 -1.289753 -0.220056 5 6 0 -1.925322 -0.044586 -0.154958 6 6 0 -1.114715 1.229517 -0.373737 7 1 0 -1.764201 2.114065 -0.271870 8 1 0 -0.721493 1.264490 -1.405109 9 1 0 -2.420315 0.000486 0.830850 10 1 0 -2.735599 -0.111844 -0.900992 11 1 0 -0.640124 -1.423732 -1.236233 12 1 0 -1.652728 -2.188672 -0.015347 13 17 0 1.540122 -0.059107 -0.529670 14 1 0 1.700583 0.084534 1.347979 15 1 0 -0.375867 1.405385 1.646053 16 1 0 0.647927 2.198925 0.451987 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5782170 2.2075519 1.7338558 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 421.5367275083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 3.25D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 0.007644 0.018470 -0.016509 Ang= 2.97 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=34154197. 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) = -730.982272872 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0020 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 0.010985781 -0.027788006 -0.021490267 2 6 0.514483948 -0.822698342 -0.399629684 3 8 0.024493710 -0.000490234 -0.016756110 4 6 -0.015851021 -0.015693417 0.006901548 5 6 0.008615463 0.001744123 -0.005649784 6 6 -0.002415869 0.005256548 -0.005071494 7 1 -0.001448741 -0.001027572 0.003615117 8 1 0.002754385 -0.001998142 -0.000376153 9 1 -0.002291380 0.001874132 0.002409735 10 1 -0.001185463 -0.001388775 0.002595746 11 1 -0.000310973 -0.001947790 -0.001174249 12 1 -0.006668199 -0.008213239 0.003547229 13 17 -0.565970247 0.891428035 0.434029226 14 1 0.033780692 -0.023841160 -0.011218030 15 1 -0.000378186 0.003896557 0.003849716 16 1 0.001406101 0.000887282 0.004417455 ------------------------------------------------------------------- Cartesian Forces: Max 0.891428035 RMS 0.224053433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.141638113 RMS 0.121220434 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.28D-01 DEPred=-2.32D-01 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0259D-01 Trust test= 1.41D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.519 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06205798 RMS(Int)= 0.02146104 Iteration 2 RMS(Cart)= 0.02039356 RMS(Int)= 0.00330953 Iteration 3 RMS(Cart)= 0.00020672 RMS(Int)= 0.00330500 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00330500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95302 0.01568 0.15599 0.00000 0.15712 3.11015 R2 2.88033 0.00271 0.01301 0.00000 0.01320 2.89353 R3 2.08963 -0.00476 -0.00973 0.00000 -0.00973 2.07990 R4 2.08361 -0.00282 -0.01713 0.00000 -0.01713 2.06649 R5 2.91933 0.00127 0.08738 0.00000 0.08876 3.00809 R6 2.29640 1.14164 0.40520 0.00000 0.40520 2.70161 R7 2.11658 0.00128 0.05081 0.00000 0.05081 2.16739 R8 2.81414 -0.03151 -0.11902 0.00000 -0.11917 2.69497 R9 2.87652 0.00064 0.00562 0.00000 0.00440 2.88092 R10 2.08757 -0.00197 -0.01275 0.00000 -0.01275 2.07483 R11 2.07923 -0.00465 -0.02439 0.00000 -0.02439 2.05484 R12 2.88348 0.00280 0.01587 0.00000 0.01440 2.89788 R13 2.08630 -0.00342 -0.01627 0.00000 -0.01627 2.07003 R14 2.08525 -0.00259 -0.01231 0.00000 -0.01231 2.07294 R15 2.08268 -0.00361 -0.01824 0.00000 -0.01824 2.06443 R16 2.08691 -0.00307 -0.01533 0.00000 -0.01533 2.07158 A1 1.93836 -0.00270 -0.01541 0.00000 -0.01300 1.92537 A2 1.93153 0.00290 0.03404 0.00000 0.03344 1.96497 A3 1.90588 -0.00440 -0.02784 0.00000 -0.02835 1.87754 A4 1.90648 -0.00107 -0.01708 0.00000 -0.01775 1.88873 A5 1.93254 0.00460 0.02632 0.00000 0.02540 1.95794 A6 1.84708 0.00092 0.00120 0.00000 0.00198 1.84906 A7 1.88571 -0.01019 -0.09007 0.00000 -0.09253 1.79319 A8 1.98398 0.01239 0.13123 0.00000 0.13132 2.11531 A9 1.88340 -0.01186 -0.07816 0.00000 -0.09167 1.79173 A10 1.93765 0.00744 0.03905 0.00000 0.03972 1.97736 A11 1.88534 -0.01425 -0.07703 0.00000 -0.09656 1.78879 A12 1.88477 0.01456 0.07225 0.00000 0.07517 1.95994 A13 1.94369 0.00243 0.00718 0.00000 0.00712 1.95081 A14 1.93518 0.00358 0.00669 0.00000 0.00614 1.94133 A15 1.91678 -0.00084 -0.00657 0.00000 -0.00745 1.90933 A16 1.90331 -0.00806 -0.03624 0.00000 -0.03542 1.86789 A17 1.93104 0.00209 0.02457 0.00000 0.02473 1.95578 A18 1.92545 0.00167 0.00639 0.00000 0.00602 1.93147 A19 1.85006 0.00125 0.00454 0.00000 0.00395 1.85401 A20 1.95215 0.00242 0.03498 0.00000 0.03283 1.98498 A21 1.90579 -0.00330 -0.02395 0.00000 -0.02277 1.88302 A22 1.92030 0.00014 -0.00505 0.00000 -0.00514 1.91516 A23 1.90935 -0.00161 -0.01664 0.00000 -0.01632 1.89303 A24 1.92202 0.00113 0.00036 0.00000 0.00145 1.92347 A25 1.85142 0.00109 0.00845 0.00000 0.00798 1.85939 A26 1.92278 -0.00785 -0.03305 0.00000 -0.03530 1.88748 A27 1.92545 0.00296 0.01038 0.00000 0.01055 1.93599 A28 1.91973 0.00158 0.00710 0.00000 0.00837 1.92810 A29 1.92181 0.00074 0.00138 0.00000 0.00197 1.92378 A30 1.92784 0.00403 0.02091 0.00000 0.02170 1.94954 A31 1.84496 -0.00106 -0.00499 0.00000 -0.00552 1.83944 D1 -1.00426 -0.01044 -0.07615 0.00000 -0.06995 -1.07421 D2 1.15455 0.00003 -0.00123 0.00000 -0.00073 1.15382 D3 -3.03874 0.01788 0.11754 0.00000 0.11198 -2.92676 D4 1.11635 -0.01165 -0.08483 0.00000 -0.07874 1.03761 D5 -3.00802 -0.00118 -0.00992 0.00000 -0.00952 -3.01754 D6 -0.91813 0.01667 0.10885 0.00000 0.10319 -0.81494 D7 -3.14035 -0.01147 -0.08001 0.00000 -0.07458 3.06826 D8 -0.98154 -0.00100 -0.00510 0.00000 -0.00535 -0.98689 D9 1.10835 0.01685 0.11368 0.00000 0.10735 1.21571 D10 0.98630 0.00523 0.03812 0.00000 0.03851 1.02481 D11 3.11172 0.00291 0.02477 0.00000 0.02463 3.13636 D12 -1.14290 0.00430 0.02893 0.00000 0.02923 -1.11367 D13 -1.14891 0.00408 0.01703 0.00000 0.01701 -1.13190 D14 0.97651 0.00177 0.00367 0.00000 0.00313 0.97964 D15 3.00507 0.00315 0.00784 0.00000 0.00773 3.01279 D16 3.10686 0.00095 0.01044 0.00000 0.01080 3.11766 D17 -1.05091 -0.00136 -0.00291 0.00000 -0.00307 -1.05398 D18 0.97766 0.00003 0.00126 0.00000 0.00152 0.97918 D19 1.02307 0.01136 0.08530 0.00000 0.07924 1.10232 D20 -1.16347 -0.00215 -0.04479 0.00000 -0.04675 -1.21022 D21 3.05629 -0.01544 -0.10930 0.00000 -0.09916 2.95713 D22 -1.02362 -0.00781 -0.05721 0.00000 -0.05772 -1.08134 D23 1.11588 -0.00333 -0.02623 0.00000 -0.02732 1.08856 D24 3.13614 -0.00686 -0.04541 0.00000 -0.04595 3.09019 D25 0.98773 0.00040 -0.00069 0.00000 -0.00212 0.98561 D26 -1.12814 0.00311 0.01350 0.00000 0.01310 -1.11504 D27 3.12977 0.00361 0.02011 0.00000 0.01923 -3.13419 D28 -1.14347 -0.00242 -0.01354 0.00000 -0.01433 -1.15780 D29 3.02384 0.00028 0.00065 0.00000 0.00089 3.02473 D30 0.99857 0.00079 0.00726 0.00000 0.00702 1.00558 D31 3.09812 -0.00625 -0.03759 0.00000 -0.03858 3.05954 D32 0.98225 -0.00355 -0.02340 0.00000 -0.02336 0.95889 D33 -1.04302 -0.00304 -0.01679 0.00000 -0.01724 -1.06026 D34 -0.96575 0.00358 0.01801 0.00000 0.01781 -0.94795 D35 -3.09333 0.00456 0.02605 0.00000 0.02627 -3.06706 D36 1.15864 0.00302 0.01898 0.00000 0.01875 1.17739 D37 1.14805 -0.00010 -0.00041 0.00000 -0.00100 1.14705 D38 -0.97952 0.00088 0.00763 0.00000 0.00746 -0.97206 D39 -3.01074 -0.00066 0.00056 0.00000 -0.00006 -3.01080 D40 -3.10681 0.00093 0.00031 0.00000 -0.00001 -3.10683 D41 1.04880 0.00190 0.00836 0.00000 0.00845 1.05725 D42 -0.98242 0.00036 0.00129 0.00000 0.00092 -0.98149 Item Value Threshold Converged? Maximum Force 1.141638 0.000450 NO RMS Force 0.121220 0.000300 NO Maximum Displacement 0.432372 0.001800 NO RMS Displacement 0.078103 0.001200 NO Predicted change in Energy=-1.289621D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024034 -0.013037 -0.058666 2 6 0 -0.049893 0.082748 1.582698 3 8 0 1.483076 0.022773 2.007291 4 6 0 2.214614 1.140154 1.507176 5 6 0 2.206248 1.167986 -0.017066 6 6 0 0.799057 1.179261 -0.626390 7 1 0 0.858747 1.122795 -1.715746 8 1 0 0.272031 2.116291 -0.412045 9 1 0 2.731160 0.274762 -0.372796 10 1 0 2.780991 2.031099 -0.374854 11 1 0 1.808570 2.064507 1.938683 12 1 0 3.230686 1.049767 1.883756 13 17 0 -0.775684 1.129727 2.231465 14 1 0 -0.430069 -0.958172 1.878342 15 1 0 0.510620 -0.936899 -0.406682 16 1 0 -1.002390 -0.054559 -0.433568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.645818 0.000000 3 O 2.529479 1.591813 0.000000 4 C 2.929223 2.500360 1.426114 0.000000 5 C 2.481654 2.971053 2.435674 1.524519 0.000000 6 C 1.531191 2.608280 2.956623 2.560748 1.533490 7 H 2.175494 3.575900 3.932027 3.496556 2.168713 8 H 2.172652 2.866694 3.420911 2.899980 2.190089 9 H 2.740444 3.405155 2.699264 2.133077 1.095411 10 H 3.446633 3.954995 3.375288 2.157916 1.096953 11 H 3.389714 2.740069 2.068654 1.097952 2.187887 12 H 3.896816 3.433360 2.030792 1.087376 2.162538 13 Cl 2.681447 1.429628 2.525391 3.076782 3.734873 14 H 2.202610 1.146932 2.153835 3.396333 3.881145 15 H 1.100637 2.304666 2.773788 3.298574 2.730841 16 H 1.093537 2.234152 3.484439 3.942454 3.458822 6 7 8 9 10 6 C 0.000000 7 H 1.092451 0.000000 8 H 1.096233 1.740950 0.000000 9 H 2.148359 2.455321 3.072472 0.000000 10 H 2.171856 2.513569 2.510681 1.757045 0.000000 11 H 2.895233 3.891508 2.808836 3.065501 2.509815 12 H 3.497202 4.311362 3.893818 2.437661 2.503310 13 Cl 3.263372 4.272223 3.009844 4.450966 4.500590 14 H 3.514690 4.348441 3.897581 4.071991 4.931890 15 H 2.146997 2.465194 3.062503 2.529835 3.736925 16 H 2.191964 2.548328 2.517381 3.748538 4.320578 11 12 13 14 15 11 H 0.000000 12 H 1.747892 0.000000 13 Cl 2.763677 4.022226 0.000000 14 H 3.761879 4.175281 2.145569 0.000000 15 H 4.024158 4.073291 3.589615 2.471170 0.000000 16 H 4.244940 4.950602 2.925121 2.547351 1.751698 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.218276 1.345002 0.651077 2 6 0 0.876783 0.117651 0.594765 3 8 0 -0.027545 -1.170846 0.831062 4 6 0 -0.980495 -1.347406 -0.215128 5 6 0 -1.945776 -0.169612 -0.287163 6 6 0 -1.252527 1.186381 -0.466827 7 1 0 -1.987935 1.993620 -0.435375 8 1 0 -0.771711 1.268892 -1.448527 9 1 0 -2.517771 -0.145748 0.646741 10 1 0 -2.671161 -0.334080 -1.093434 11 1 0 -0.453672 -1.507445 -1.165046 12 1 0 -1.516067 -2.270224 -0.005472 13 17 0 1.779700 -0.019326 -0.505151 14 1 0 1.424579 0.223390 1.596859 15 1 0 -0.753917 1.389847 1.611534 16 1 0 0.334866 2.284957 0.571449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4297617 1.9219712 1.5671156 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.4454888112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.38D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 0.013763 0.035977 -0.030672 Ang= 5.64 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=34154197. 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) = -731.261068452 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0045 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 -0.008392002 0.012513779 0.019053181 2 6 0.200605823 -0.287502979 -0.168311762 3 8 -0.032959843 -0.004112926 -0.005017627 4 6 -0.014093970 -0.003211313 -0.000727438 5 6 0.005750589 0.007440567 -0.005998563 6 6 -0.000772542 -0.002558655 0.006760400 7 1 0.000157347 -0.002236859 -0.002930148 8 1 0.000640087 0.002016012 0.002849507 9 1 0.001120941 -0.001799105 -0.000515842 10 1 0.001139398 0.001429357 0.000186355 11 1 -0.000638254 0.005415707 -0.002120198 12 1 0.004357828 -0.003986186 0.002865096 13 17 -0.171312081 0.253715873 0.145005669 14 1 0.018640197 0.020409100 -0.003774387 15 1 -0.000475787 -0.000011816 0.013254845 16 1 -0.003767732 0.002479447 -0.000579088 ------------------------------------------------------------------- Cartesian Forces: Max 0.287502979 RMS 0.074884279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.338590647 RMS 0.036590152 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.052 exceeds DXMaxT= 0.505 scaled by 0.959 Quartic linear search produced a step of 1.91840. Iteration 1 RMS(Cart)= 0.10143078 RMS(Int)= 0.06171408 Iteration 2 RMS(Cart)= 0.03244865 RMS(Int)= 0.03893288 Iteration 3 RMS(Cart)= 0.01991518 RMS(Int)= 0.01946370 Iteration 4 RMS(Cart)= 0.01529074 RMS(Int)= 0.01078005 Iteration 5 RMS(Cart)= 0.00004149 RMS(Int)= 0.01077999 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01077999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11015 -0.03363 0.30142 0.00000 0.30375 3.41389 R2 2.89353 -0.00041 0.02532 0.00000 0.02533 2.91886 R3 2.07990 -0.00439 -0.01867 0.00000 -0.01867 2.06124 R4 2.06649 0.00364 -0.03285 0.00000 -0.03285 2.03363 R5 3.00809 -0.03748 0.17028 0.00000 0.17400 3.18209 R6 2.70161 0.33859 0.77734 0.00000 0.77734 3.47895 R7 2.16739 -0.02568 0.09747 0.00000 0.09747 2.26485 R8 2.69497 0.00103 -0.22862 0.00000 -0.22838 2.46659 R9 2.88092 0.00046 0.00844 0.00000 0.00560 2.88652 R10 2.07483 0.00397 -0.02445 0.00000 -0.02445 2.05038 R11 2.05484 0.00539 -0.04679 0.00000 -0.04679 2.00805 R12 2.89788 -0.00045 0.02762 0.00000 0.02344 2.92131 R13 2.07003 0.00218 -0.03122 0.00000 -0.03122 2.03881 R14 2.07294 0.00166 -0.02362 0.00000 -0.02362 2.04933 R15 2.06443 0.00305 -0.03500 0.00000 -0.03500 2.02943 R16 2.07158 0.00196 -0.02940 0.00000 -0.02940 2.04218 A1 1.92537 0.00126 -0.02493 0.00000 -0.01765 1.90772 A2 1.96497 -0.00893 0.06416 0.00000 0.06122 2.02619 A3 1.87754 0.00076 -0.05438 0.00000 -0.05454 1.82300 A4 1.88873 0.00458 -0.03405 0.00000 -0.03589 1.85284 A5 1.95794 -0.00027 0.04872 0.00000 0.04579 2.00373 A6 1.84906 0.00240 0.00381 0.00000 0.00639 1.85545 A7 1.79319 0.01335 -0.17750 0.00000 -0.17603 1.61716 A8 2.11531 -0.01607 0.25193 0.00000 0.24498 2.36029 A9 1.79173 0.00475 -0.17586 0.00000 -0.21448 1.57725 A10 1.97736 -0.00057 0.07619 0.00000 0.06891 2.04627 A11 1.78879 -0.00777 -0.18524 0.00000 -0.24554 1.54324 A12 1.95994 0.00763 0.14420 0.00000 0.14981 2.10974 A13 1.95081 -0.00294 0.01366 0.00000 0.01196 1.96277 A14 1.94133 0.00439 0.01178 0.00000 0.01266 1.95398 A15 1.90933 0.00247 -0.01429 0.00000 -0.01739 1.89195 A16 1.86789 -0.00451 -0.06795 0.00000 -0.06683 1.80106 A17 1.95578 -0.00538 0.04745 0.00000 0.04549 2.00126 A18 1.93147 0.00113 0.01155 0.00000 0.01142 1.94288 A19 1.85401 0.00181 0.00758 0.00000 0.00565 1.85966 A20 1.98498 -0.01176 0.06297 0.00000 0.05324 2.03822 A21 1.88302 0.00221 -0.04369 0.00000 -0.03866 1.84436 A22 1.91516 0.00427 -0.00986 0.00000 -0.00980 1.90535 A23 1.89303 0.00340 -0.03131 0.00000 -0.02891 1.86411 A24 1.92347 0.00410 0.00277 0.00000 0.00645 1.92992 A25 1.85939 -0.00169 0.01530 0.00000 0.01346 1.87285 A26 1.88748 0.00009 -0.06772 0.00000 -0.07466 1.81283 A27 1.93599 0.00011 0.02023 0.00000 0.01983 1.95582 A28 1.92810 -0.00041 0.01606 0.00000 0.02110 1.94921 A29 1.92378 -0.00026 0.00378 0.00000 0.00683 1.93061 A30 1.94954 -0.00071 0.04163 0.00000 0.04290 1.99244 A31 1.83944 0.00118 -0.01059 0.00000 -0.01256 1.82688 D1 -1.07421 0.00076 -0.13419 0.00000 -0.11357 -1.18779 D2 1.15382 0.00041 -0.00140 0.00000 0.00111 1.15493 D3 -2.92676 0.00363 0.21482 0.00000 0.19546 -2.73130 D4 1.03761 0.00142 -0.15106 0.00000 -0.13111 0.90650 D5 -3.01754 0.00107 -0.01827 0.00000 -0.01642 -3.03397 D6 -0.81494 0.00430 0.19795 0.00000 0.17793 -0.63701 D7 3.06826 -0.00017 -0.14306 0.00000 -0.12520 2.94306 D8 -0.98689 -0.00053 -0.01027 0.00000 -0.01052 -0.99741 D9 1.21571 0.00270 0.20595 0.00000 0.18384 1.39955 D10 1.02481 -0.00248 0.07388 0.00000 0.07234 1.09715 D11 3.13636 -0.00268 0.04726 0.00000 0.04525 -3.10158 D12 -1.11367 -0.00141 0.05607 0.00000 0.05552 -1.05816 D13 -1.13190 0.00479 0.03263 0.00000 0.03130 -1.10061 D14 0.97964 0.00459 0.00601 0.00000 0.00421 0.98384 D15 3.01279 0.00586 0.01482 0.00000 0.01447 3.02727 D16 3.11766 -0.00083 0.02073 0.00000 0.02060 3.13826 D17 -1.05398 -0.00103 -0.00589 0.00000 -0.00649 -1.06047 D18 0.97918 0.00024 0.00292 0.00000 0.00378 0.98295 D19 1.10232 -0.00355 0.15202 0.00000 0.12911 1.23143 D20 -1.21022 0.00710 -0.08969 0.00000 -0.09639 -1.30661 D21 2.95713 0.00315 -0.19024 0.00000 -0.14971 2.80741 D22 -1.08134 0.00133 -0.11072 0.00000 -0.10826 -1.18960 D23 1.08856 -0.00074 -0.05241 0.00000 -0.05349 1.03508 D24 3.09019 0.00023 -0.08815 0.00000 -0.08767 3.00252 D25 0.98561 0.00097 -0.00407 0.00000 -0.00752 0.97808 D26 -1.11504 0.00256 0.02513 0.00000 0.02395 -1.09109 D27 -3.13419 0.00108 0.03689 0.00000 0.03372 -3.10047 D28 -1.15780 -0.00157 -0.02749 0.00000 -0.02882 -1.18663 D29 3.02473 0.00002 0.00171 0.00000 0.00265 3.02738 D30 1.00558 -0.00146 0.01346 0.00000 0.01243 1.01801 D31 3.05954 -0.00112 -0.07402 0.00000 -0.07558 2.98395 D32 0.95889 0.00047 -0.04482 0.00000 -0.04411 0.91478 D33 -1.06026 -0.00101 -0.03307 0.00000 -0.03434 -1.09460 D34 -0.94795 0.00207 0.03417 0.00000 0.03254 -0.91540 D35 -3.06706 0.00204 0.05040 0.00000 0.05009 -3.01697 D36 1.17739 0.00117 0.03596 0.00000 0.03401 1.21140 D37 1.14705 -0.00027 -0.00192 0.00000 -0.00399 1.14306 D38 -0.97206 -0.00030 0.01432 0.00000 0.01356 -0.95850 D39 -3.01080 -0.00117 -0.00012 0.00000 -0.00252 -3.01332 D40 -3.10683 0.00193 -0.00003 0.00000 -0.00098 -3.10780 D41 1.05725 0.00190 0.01621 0.00000 0.01657 1.07382 D42 -0.98149 0.00103 0.00177 0.00000 0.00049 -0.98100 Item Value Threshold Converged? Maximum Force 0.338591 0.000450 NO RMS Force 0.036590 0.000300 NO Maximum Displacement 0.942955 0.001800 NO RMS Displacement 0.154459 0.001200 NO Predicted change in Energy=-4.340326D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065280 -0.025146 -0.125562 2 6 0 -0.130068 0.201553 1.656034 3 8 0 1.524560 0.059858 1.934628 4 6 0 2.194436 1.089703 1.493729 5 6 0 2.184233 1.167066 -0.031759 6 6 0 0.799547 1.197616 -0.718414 7 1 0 0.904667 1.126940 -1.784847 8 1 0 0.246344 2.111975 -0.557887 9 1 0 2.681630 0.272294 -0.372322 10 1 0 2.785936 2.011479 -0.349509 11 1 0 1.825090 1.978483 1.994634 12 1 0 3.175097 0.918285 1.865309 13 17 0 -1.068980 1.364852 2.730455 14 1 0 -0.223005 -0.984081 1.804555 15 1 0 0.634149 -0.901768 -0.438094 16 1 0 -0.937118 -0.169905 -0.489354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.806553 0.000000 3 O 2.526086 1.683890 0.000000 4 C 2.897981 2.493686 1.305261 0.000000 5 C 2.433132 3.022722 2.351118 1.527483 0.000000 6 C 1.544593 2.737577 2.976369 2.617430 1.545893 7 H 2.187487 3.710348 3.918856 3.523344 2.170764 8 H 2.187916 2.948363 3.472413 3.008194 2.219252 9 H 2.644740 3.467691 2.589587 2.094675 1.078890 10 H 3.405872 3.975062 3.258401 2.144078 1.084456 11 H 3.406860 2.663602 1.942947 1.085013 2.212160 12 H 3.811114 3.388453 1.861712 1.062615 2.154662 13 Cl 3.372754 1.840979 3.010449 3.500726 4.272276 14 H 2.174400 1.198509 2.039782 3.200189 3.714065 15 H 1.090759 2.487311 2.710603 3.183142 2.616857 16 H 1.076151 2.322068 3.462418 3.914825 3.426326 6 7 8 9 10 6 C 0.000000 7 H 1.073930 0.000000 8 H 1.080674 1.705613 0.000000 9 H 2.125615 2.425541 3.057692 0.000000 10 H 2.178120 2.526219 2.550108 1.742459 0.000000 11 H 3.003686 3.982058 3.004268 3.040925 2.533638 12 H 3.520922 4.303723 3.984265 2.380715 2.500387 13 Cl 3.926075 4.933543 3.619594 4.988786 4.976413 14 H 3.488666 4.314147 3.922625 3.841117 4.760998 15 H 2.124464 2.450016 3.040952 2.361128 3.622850 16 H 2.222293 2.598515 2.571431 3.647544 4.317305 11 12 13 14 15 11 H 0.000000 12 H 1.721413 0.000000 13 Cl 3.048544 4.354318 0.000000 14 H 3.606607 3.894840 2.662791 0.000000 15 H 3.953777 3.882611 4.251814 2.402283 0.000000 16 H 4.291336 4.861985 3.569319 2.536702 1.734108 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.658674 1.361166 0.654875 2 6 0 0.761758 0.245045 0.638050 3 8 0 -0.205460 -1.115538 0.858941 4 6 0 -0.919493 -1.396485 -0.196962 5 6 0 -1.993764 -0.342192 -0.456986 6 6 0 -1.513173 1.119228 -0.608875 7 1 0 -2.350865 1.789001 -0.663664 8 1 0 -0.951782 1.308525 -1.512679 9 1 0 -2.643091 -0.369124 0.404206 10 1 0 -2.584709 -0.640303 -1.316031 11 1 0 -0.245844 -1.571349 -1.029352 12 1 0 -1.351472 -2.336572 0.045489 13 17 0 2.260065 0.052080 -0.414111 14 1 0 0.854072 0.332040 1.829828 15 1 0 -1.336782 1.261876 1.503443 16 1 0 -0.226869 2.344280 0.726510 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3574652 1.4558805 1.2510881 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.4592466774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.07D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997769 0.015663 0.050798 -0.040382 Ang= 7.66 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=34154197. 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) = -731.250101171 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0057 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 -0.028230384 0.055370233 0.023846855 2 6 0.092511978 -0.106749725 -0.046863892 3 8 -0.117577711 -0.062932476 0.041029074 4 6 0.013551667 0.056038229 -0.028321538 5 6 0.001978825 0.020335868 -0.008677254 6 6 0.001725793 -0.016589321 0.030316489 7 1 0.003552510 -0.006493839 -0.015885343 8 1 -0.003950314 0.009404184 0.007837982 9 1 0.007899094 -0.009710497 -0.005915646 10 1 0.006039508 0.007165304 -0.004257485 11 1 0.001204220 0.021101907 -0.002307018 12 1 0.030917679 0.003857093 0.002215240 13 17 0.021105573 -0.023438378 -0.031390759 14 1 -0.019560047 0.058229214 0.019659652 15 1 0.002207835 -0.008682811 0.025152253 16 1 -0.013376226 0.003095013 -0.006438611 ------------------------------------------------------------------- Cartesian Forces: Max 0.117577711 RMS 0.035691656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109422099 RMS 0.020117887 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59333. Iteration 1 RMS(Cart)= 0.07493215 RMS(Int)= 0.02977547 Iteration 2 RMS(Cart)= 0.02073963 RMS(Int)= 0.00834761 Iteration 3 RMS(Cart)= 0.00770735 RMS(Int)= 0.00151246 Iteration 4 RMS(Cart)= 0.00001019 RMS(Int)= 0.00151243 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00151243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41389 -0.06052 -0.18022 0.00000 -0.18085 3.23305 R2 2.91886 -0.00226 -0.01503 0.00000 -0.01504 2.90382 R3 2.06124 0.00093 0.01107 0.00000 0.01107 2.07231 R4 2.03363 0.01422 0.01949 0.00000 0.01949 2.05312 R5 3.18209 -0.06223 -0.10324 0.00000 -0.10401 3.07808 R6 3.47895 -0.04389 -0.46122 0.00000 -0.46122 3.01773 R7 2.26485 -0.05366 -0.05783 0.00000 -0.05783 2.20702 R8 2.46659 0.10942 0.13550 0.00000 0.13548 2.60207 R9 2.88652 0.00623 -0.00332 0.00000 -0.00264 2.88389 R10 2.05038 0.01581 0.01451 0.00000 0.01451 2.06488 R11 2.00805 0.02868 0.02776 0.00000 0.02776 2.03581 R12 2.92131 -0.00029 -0.01391 0.00000 -0.01305 2.90826 R13 2.03881 0.01356 0.01852 0.00000 0.01852 2.05733 R14 2.04933 0.01018 0.01401 0.00000 0.01401 2.06334 R15 2.02943 0.01655 0.02077 0.00000 0.02077 2.05020 R16 2.04218 0.01114 0.01745 0.00000 0.01745 2.05962 A1 1.90772 0.00757 0.01047 0.00000 0.00908 1.91680 A2 2.02619 -0.02475 -0.03632 0.00000 -0.03594 1.99025 A3 1.82300 0.00555 0.03236 0.00000 0.03262 1.85561 A4 1.85284 0.01138 0.02129 0.00000 0.02171 1.87455 A5 2.00373 -0.00593 -0.02717 0.00000 -0.02669 1.97704 A6 1.85545 0.00444 -0.00379 0.00000 -0.00424 1.85121 A7 1.61716 0.03275 0.10444 0.00000 0.10475 1.72191 A8 2.36029 -0.03475 -0.14535 0.00000 -0.14450 2.21578 A9 1.57725 0.03786 0.12726 0.00000 0.13345 1.71070 A10 2.04627 -0.01299 -0.04088 0.00000 -0.03977 2.00650 A11 1.54324 0.01663 0.14569 0.00000 0.15416 1.69740 A12 2.10974 -0.01397 -0.08888 0.00000 -0.08976 2.01998 A13 1.96277 -0.01252 -0.00710 0.00000 -0.00726 1.95551 A14 1.95398 -0.00134 -0.00751 0.00000 -0.00747 1.94651 A15 1.89195 0.01067 0.01032 0.00000 0.01081 1.90275 A16 1.80106 0.00805 0.03965 0.00000 0.03936 1.84042 A17 2.00126 -0.01372 -0.02699 0.00000 -0.02690 1.97437 A18 1.94288 -0.00362 -0.00677 0.00000 -0.00664 1.93624 A19 1.85966 0.00262 -0.00335 0.00000 -0.00302 1.85663 A20 2.03822 -0.02351 -0.03159 0.00000 -0.03015 2.00807 A21 1.84436 0.00782 0.02294 0.00000 0.02224 1.86660 A22 1.90535 0.00787 0.00582 0.00000 0.00578 1.91114 A23 1.86411 0.00642 0.01715 0.00000 0.01689 1.88100 A24 1.92992 0.00682 -0.00382 0.00000 -0.00445 1.92546 A25 1.87285 -0.00437 -0.00799 0.00000 -0.00773 1.86512 A26 1.81283 0.02390 0.04430 0.00000 0.04553 1.85836 A27 1.95582 -0.00930 -0.01176 0.00000 -0.01183 1.94399 A28 1.94921 -0.00675 -0.01252 0.00000 -0.01329 1.93591 A29 1.93061 -0.00554 -0.00405 0.00000 -0.00441 1.92620 A30 1.99244 -0.01108 -0.02545 0.00000 -0.02586 1.96658 A31 1.82688 0.00743 0.00745 0.00000 0.00781 1.83469 D1 -1.18779 0.01016 0.06739 0.00000 0.06483 -1.12296 D2 1.15493 -0.00153 -0.00066 0.00000 -0.00109 1.15384 D3 -2.73130 -0.00841 -0.11597 0.00000 -0.11345 -2.84475 D4 0.90650 0.01386 0.07779 0.00000 0.07523 0.98173 D5 -3.03397 0.00216 0.00974 0.00000 0.00931 -3.02466 D6 -0.63701 -0.00472 -0.10557 0.00000 -0.10306 -0.74007 D7 2.94306 0.00987 0.07428 0.00000 0.07209 3.01515 D8 -0.99741 -0.00182 0.00624 0.00000 0.00617 -0.99124 D9 1.39955 -0.00870 -0.10908 0.00000 -0.10620 1.29335 D10 1.09715 -0.01164 -0.04292 0.00000 -0.04297 1.05418 D11 -3.10158 -0.00858 -0.02685 0.00000 -0.02667 -3.12825 D12 -1.05816 -0.00973 -0.03294 0.00000 -0.03302 -1.09118 D13 -1.10061 0.00669 -0.01857 0.00000 -0.01850 -1.11910 D14 0.98384 0.00975 -0.00249 0.00000 -0.00220 0.98165 D15 3.02727 0.00861 -0.00859 0.00000 -0.00855 3.01872 D16 3.13826 -0.00306 -0.01222 0.00000 -0.01238 3.12589 D17 -1.06047 0.00000 0.00385 0.00000 0.00392 -1.05654 D18 0.98295 -0.00115 -0.00224 0.00000 -0.00243 0.98053 D19 1.23143 -0.02041 -0.07661 0.00000 -0.07370 1.15773 D20 -1.30661 0.00698 0.05719 0.00000 0.05797 -1.24863 D21 2.80741 0.01738 0.08883 0.00000 0.08340 2.89081 D22 -1.18960 0.00942 0.06423 0.00000 0.06422 -1.12537 D23 1.03508 -0.00126 0.03174 0.00000 0.03215 1.06723 D24 3.00252 0.00958 0.05202 0.00000 0.05213 3.05466 D25 0.97808 -0.00065 0.00446 0.00000 0.00511 0.98320 D26 -1.09109 -0.00051 -0.01421 0.00000 -0.01401 -1.10511 D27 -3.10047 -0.00319 -0.02001 0.00000 -0.01953 -3.11999 D28 -1.18663 -0.00311 0.01710 0.00000 0.01742 -1.16920 D29 3.02738 -0.00296 -0.00157 0.00000 -0.00170 3.02568 D30 1.01801 -0.00565 -0.00737 0.00000 -0.00722 1.01079 D31 2.98395 0.00626 0.04485 0.00000 0.04524 3.02919 D32 0.91478 0.00640 0.02617 0.00000 0.02611 0.94089 D33 -1.09460 0.00372 0.02037 0.00000 0.02060 -1.07400 D34 -0.91540 -0.00183 -0.01931 0.00000 -0.01919 -0.93459 D35 -3.01697 -0.00191 -0.02972 0.00000 -0.02981 -3.04678 D36 1.21140 -0.00018 -0.02018 0.00000 -0.01998 1.19142 D37 1.14306 -0.00149 0.00237 0.00000 0.00267 1.14573 D38 -0.95850 -0.00157 -0.00804 0.00000 -0.00796 -0.96646 D39 -3.01332 0.00015 0.00150 0.00000 0.00187 -3.01145 D40 -3.10780 0.00053 0.00058 0.00000 0.00072 -3.10709 D41 1.07382 0.00045 -0.00983 0.00000 -0.00991 1.06391 D42 -0.98100 0.00217 -0.00029 0.00000 -0.00007 -0.98108 Item Value Threshold Converged? Maximum Force 0.109422 0.000450 NO RMS Force 0.020118 0.000300 NO Maximum Displacement 0.574005 0.001800 NO RMS Displacement 0.092761 0.001200 NO Predicted change in Energy=-1.160241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039334 -0.018400 -0.087579 2 6 0 -0.079358 0.127933 1.612868 3 8 0 1.505330 0.035697 1.978130 4 6 0 2.209165 1.119469 1.502670 5 6 0 2.196927 1.169759 -0.022539 6 6 0 0.797567 1.188021 -0.662800 7 1 0 0.875912 1.127474 -1.743191 8 1 0 0.258584 2.115159 -0.468359 9 1 0 2.711414 0.276858 -0.373656 10 1 0 2.781202 2.026757 -0.363654 11 1 0 1.817927 2.028875 1.965147 12 1 0 3.212265 0.996293 1.875776 13 17 0 -0.895357 1.233349 2.426705 14 1 0 -0.350969 -0.982214 1.853301 15 1 0 0.560235 -0.923352 -0.422691 16 1 0 -0.978378 -0.102476 -0.458527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.710854 0.000000 3 O 2.533619 1.628852 0.000000 4 C 2.920926 2.496523 1.376956 0.000000 5 C 2.463973 2.990223 2.401475 1.526088 0.000000 6 C 1.536635 2.659220 2.967034 2.585841 1.538986 7 H 2.180353 3.629704 3.928915 3.509023 2.169680 8 H 2.178334 2.897374 3.444393 2.946374 2.202206 9 H 2.703521 3.428828 2.653996 2.117274 1.088692 10 H 3.431723 3.961688 3.328081 2.152572 1.091871 11 H 3.401237 2.708759 2.017584 1.092690 2.198321 12 H 3.866763 3.414374 1.961339 1.077306 2.159769 13 Cl 2.960092 1.596912 2.720089 3.241121 3.945258 14 H 2.201883 1.167907 2.120747 3.330810 3.826426 15 H 1.096620 2.378609 2.752621 3.255627 2.687005 16 H 1.086466 2.269802 3.482125 3.936989 3.448367 6 7 8 9 10 6 C 0.000000 7 H 1.084919 0.000000 8 H 1.089905 1.726792 0.000000 9 H 2.139306 2.442998 3.066707 0.000000 10 H 2.174345 2.518325 2.526337 1.751319 0.000000 11 H 2.941815 3.930863 2.891530 3.055795 2.520162 12 H 3.508831 4.309602 3.933327 2.414204 2.502542 13 Cl 3.523221 4.531736 3.238914 4.665372 4.683235 14 H 3.515653 4.346352 3.918594 3.990337 4.876401 15 H 2.138194 2.459524 3.053789 2.463834 3.693145 16 H 2.204788 2.569345 2.539307 3.710210 4.321699 11 12 13 14 15 11 H 0.000000 12 H 1.737351 0.000000 13 Cl 2.864928 4.151178 0.000000 14 H 3.712584 4.075737 2.352418 0.000000 15 H 3.999901 4.000156 3.858648 2.452325 0.000000 16 H 4.270384 4.921154 3.180548 2.551888 1.744262 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.407742 1.361421 0.656633 2 6 0 0.825135 0.175619 0.626469 3 8 0 -0.099736 -1.145569 0.855022 4 6 0 -0.942814 -1.376534 -0.208878 5 6 0 -1.961353 -0.251663 -0.370700 6 6 0 -1.358523 1.155038 -0.532766 7 1 0 -2.144086 1.903217 -0.545659 8 1 0 -0.831445 1.279906 -1.478541 9 1 0 -2.575955 -0.248333 0.527913 10 1 0 -2.625021 -0.478505 -1.207521 11 1 0 -0.344320 -1.546008 -1.107240 12 1 0 -1.432507 -2.310680 0.010577 13 17 0 1.973767 0.012628 -0.470894 14 1 0 1.190517 0.292474 1.729577 15 1 0 -1.016273 1.349894 1.568845 16 1 0 0.094705 2.324623 0.642518 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3703676 1.7179513 1.4348049 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 390.1426582726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.38D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 0.008097 0.024114 -0.019509 Ang= 3.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 -0.007604 -0.026888 0.020940 Ang= -4.00 deg. Keep R1 ints in memory in canonical form, NReq=34154197. 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) = -731.303477866 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0054 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 -0.019120863 0.034004262 0.029790923 2 6 0.118737021 -0.153167749 -0.089126817 3 8 -0.068371543 -0.019662058 0.010802795 4 6 -0.007355733 0.014627048 -0.009717156 5 6 0.003939890 0.012245485 -0.006678500 6 6 0.000580365 -0.008259986 0.015711355 7 1 0.001473601 -0.003717819 -0.008099435 8 1 -0.001118194 0.004992444 0.005033820 9 1 0.003829248 -0.004864440 -0.002725437 10 1 0.003003752 0.003700327 -0.001588966 11 1 -0.000383880 0.011573963 -0.002459483 12 1 0.014203887 -0.000744472 0.002422955 13 17 -0.045946397 0.067334552 0.036380814 14 1 0.003784206 0.042518327 0.004928940 15 1 0.000289561 -0.003600748 0.018982815 16 1 -0.007544921 0.003020863 -0.003658623 ------------------------------------------------------------------- Cartesian Forces: Max 0.153167749 RMS 0.036741786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088621354 RMS 0.015256461 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.00758 0.01038 0.02540 0.02835 Eigenvalues --- 0.04157 0.04656 0.04872 0.05018 0.05470 Eigenvalues --- 0.05626 0.05912 0.06819 0.07481 0.07832 Eigenvalues --- 0.07940 0.08774 0.09296 0.10162 0.11508 Eigenvalues --- 0.11838 0.12646 0.14153 0.16490 0.19088 Eigenvalues --- 0.22687 0.28245 0.28899 0.29435 0.29850 Eigenvalues --- 0.30227 0.31329 0.32771 0.32773 0.32784 Eigenvalues --- 0.32817 0.32907 0.32929 0.32948 0.32952 Eigenvalues --- 0.33722 0.83070 RFO step: Lambda=-4.78493016D-02 EMin= 6.69507737D-03 Quartic linear search produced a step of -0.00650. Iteration 1 RMS(Cart)= 0.04378498 RMS(Int)= 0.00238273 Iteration 2 RMS(Cart)= 0.00234287 RMS(Int)= 0.00103675 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00103673 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23305 -0.05253 -0.00080 -0.12469 -0.12504 3.10801 R2 2.90382 -0.00160 -0.00007 0.00059 0.00061 2.90443 R3 2.07231 -0.00269 0.00005 -0.00879 -0.00874 2.06357 R4 2.05312 0.00808 0.00009 0.01876 0.01885 2.07197 R5 3.07808 -0.05347 -0.00046 -0.13683 -0.13667 2.94142 R6 3.01773 0.08862 -0.00206 0.09116 0.08910 3.10683 R7 2.20702 -0.04027 -0.00026 -0.09890 -0.09916 2.10787 R8 2.60207 0.03679 0.00060 0.08381 0.08434 2.68641 R9 2.88389 0.00203 -0.00002 0.00626 0.00576 2.88965 R10 2.06488 0.00872 0.00006 0.02131 0.02138 2.08626 R11 2.03581 0.01415 0.00012 0.03384 0.03396 2.06978 R12 2.90826 -0.00120 -0.00007 -0.00274 -0.00346 2.90480 R13 2.05733 0.00667 0.00008 0.01523 0.01531 2.07264 R14 2.06334 0.00501 0.00006 0.01135 0.01141 2.07475 R15 2.05020 0.00838 0.00009 0.01938 0.01947 2.06967 R16 2.05962 0.00571 0.00008 0.01277 0.01285 2.07247 A1 1.91680 0.00364 0.00006 0.01515 0.01561 1.93241 A2 1.99025 -0.01635 -0.00016 -0.11093 -0.11081 1.87944 A3 1.85561 0.00374 0.00014 0.01923 0.01924 1.87485 A4 1.87455 0.00803 0.00009 0.04932 0.04896 1.92352 A5 1.97704 -0.00305 -0.00012 -0.00430 -0.00516 1.97188 A6 1.85121 0.00325 -0.00001 0.02780 0.02713 1.87834 A7 1.72191 0.02453 0.00046 0.07812 0.07782 1.79974 A8 2.21578 -0.02718 -0.00065 -0.10849 -0.10855 2.10724 A9 1.71070 0.01881 0.00053 0.10650 0.10593 1.81663 A10 2.00650 -0.00690 -0.00019 -0.03593 -0.03692 1.96958 A11 1.69740 0.00136 0.00059 0.02085 0.01474 1.71214 A12 2.01998 -0.00077 -0.00039 -0.01525 -0.01321 2.00677 A13 1.95551 -0.00716 -0.00003 -0.01196 -0.01168 1.94383 A14 1.94651 0.00353 -0.00003 0.01683 0.01619 1.96270 A15 1.90275 0.00541 0.00004 0.03513 0.03550 1.93825 A16 1.84042 -0.00054 0.00018 0.00217 0.00289 1.84331 A17 1.97437 -0.00960 -0.00012 -0.04136 -0.04146 1.93291 A18 1.93624 -0.00042 -0.00003 -0.01499 -0.01534 1.92091 A19 1.85663 0.00224 -0.00002 0.00521 0.00429 1.86093 A20 2.00807 -0.01817 -0.00015 -0.05249 -0.05372 1.95435 A21 1.86660 0.00492 0.00011 0.01161 0.01200 1.87861 A22 1.91114 0.00623 0.00003 0.01611 0.01653 1.92766 A23 1.88100 0.00548 0.00008 0.01323 0.01333 1.89434 A24 1.92546 0.00540 -0.00001 0.01600 0.01656 1.94202 A25 1.86512 -0.00304 -0.00004 -0.00152 -0.00202 1.86310 A26 1.85836 0.00843 0.00019 0.03783 0.03720 1.89556 A27 1.94399 -0.00303 -0.00005 -0.01279 -0.01258 1.93141 A28 1.93591 -0.00265 -0.00005 -0.01212 -0.01167 1.92425 A29 1.92620 -0.00188 -0.00002 -0.00786 -0.00758 1.91862 A30 1.96658 -0.00471 -0.00011 -0.02417 -0.02393 1.94265 A31 1.83469 0.00340 0.00003 0.01710 0.01683 1.85152 D1 -1.12296 0.00588 0.00032 0.05600 0.05797 -1.06499 D2 1.15384 0.00003 0.00000 -0.00212 -0.00151 1.15233 D3 -2.84475 -0.00288 -0.00053 0.00300 -0.00016 -2.84491 D4 0.98173 0.00774 0.00036 0.05501 0.05723 1.03896 D5 -3.02466 0.00189 0.00005 -0.00311 -0.00225 -3.02690 D6 -0.74007 -0.00102 -0.00049 0.00201 -0.00089 -0.74096 D7 3.01515 0.00514 0.00035 0.04049 0.04249 3.05764 D8 -0.99124 -0.00070 0.00003 -0.01763 -0.01699 -1.00823 D9 1.29335 -0.00362 -0.00050 -0.01250 -0.01564 1.27772 D10 1.05418 -0.00716 -0.00019 -0.04794 -0.04823 1.00595 D11 -3.12825 -0.00590 -0.00012 -0.04110 -0.04145 3.11348 D12 -1.09118 -0.00524 -0.00015 -0.03548 -0.03565 -1.12683 D13 -1.11910 0.00549 -0.00008 0.04731 0.04753 -1.07158 D14 0.98165 0.00676 -0.00001 0.05415 0.05431 1.03596 D15 3.01872 0.00742 -0.00004 0.05976 0.06011 3.07883 D16 3.12589 -0.00189 -0.00005 -0.01595 -0.01619 3.10970 D17 -1.05654 -0.00063 0.00002 -0.00911 -0.00940 -1.06594 D18 0.98053 0.00003 -0.00001 -0.00350 -0.00360 0.97692 D19 1.15773 -0.01140 -0.00036 -0.05174 -0.05297 1.10477 D20 -1.24863 0.00869 0.00025 0.05176 0.05156 -1.19707 D21 2.89081 0.01186 0.00043 0.07290 0.07434 2.96515 D22 -1.12537 0.00568 0.00029 0.01515 0.01490 -1.11047 D23 1.06723 -0.00021 0.00014 -0.00044 -0.00061 1.06661 D24 3.05466 0.00456 0.00023 0.02261 0.02267 3.07733 D25 0.98320 0.00098 0.00002 0.00784 0.00736 0.99056 D26 -1.10511 0.00175 -0.00006 0.01523 0.01503 -1.09007 D27 -3.11999 -0.00047 -0.00009 0.00264 0.00215 -3.11784 D28 -1.16920 -0.00168 0.00007 -0.02044 -0.02026 -1.18946 D29 3.02568 -0.00090 -0.00001 -0.01305 -0.01258 3.01309 D30 1.01079 -0.00313 -0.00003 -0.02565 -0.02546 0.98533 D31 3.02919 0.00227 0.00020 0.01161 0.01123 3.04042 D32 0.94089 0.00305 0.00012 0.01900 0.01890 0.95979 D33 -1.07400 0.00082 0.00009 0.00640 0.00603 -1.06797 D34 -0.93459 0.00080 -0.00009 0.00971 0.00981 -0.92478 D35 -3.04678 0.00038 -0.00013 0.00652 0.00657 -3.04020 D36 1.19142 0.00033 -0.00009 0.00552 0.00535 1.19677 D37 1.14573 -0.00045 0.00001 0.00091 0.00083 1.14656 D38 -0.96646 -0.00087 -0.00004 -0.00227 -0.00241 -0.96886 D39 -3.01145 -0.00092 0.00000 -0.00327 -0.00363 -3.01508 D40 -3.10709 0.00197 0.00000 0.01531 0.01551 -3.09158 D41 1.06391 0.00155 -0.00004 0.01213 0.01228 1.07619 D42 -0.98108 0.00150 0.00000 0.01113 0.01105 -0.97003 Item Value Threshold Converged? Maximum Force 0.088621 0.000450 NO RMS Force 0.015256 0.000300 NO Maximum Displacement 0.176379 0.001800 NO RMS Displacement 0.044735 0.001200 NO Predicted change in Energy=-2.771505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024495 -0.012323 -0.075605 2 6 0 -0.033728 0.050312 1.566859 3 8 0 1.466632 -0.013941 1.976222 4 6 0 2.183474 1.115923 1.496167 5 6 0 2.217283 1.180363 -0.031237 6 6 0 0.805018 1.186253 -0.638131 7 1 0 0.867683 1.128534 -1.730036 8 1 0 0.278467 2.121579 -0.413029 9 1 0 2.747173 0.289503 -0.389766 10 1 0 2.798120 2.049954 -0.365673 11 1 0 1.777499 2.051813 1.918202 12 1 0 3.199827 1.009461 1.890280 13 17 0 -0.853706 1.251577 2.333369 14 1 0 -0.323173 -0.984005 1.867863 15 1 0 0.515599 -0.946863 -0.354721 16 1 0 -1.008866 -0.058936 -0.439167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644688 0.000000 3 O 2.507938 1.556530 0.000000 4 C 2.899068 2.460997 1.421586 0.000000 5 C 2.496555 2.982947 2.453514 1.529136 0.000000 6 C 1.536957 2.618365 2.951786 2.541714 1.537155 7 H 2.179372 3.583939 3.924326 3.484228 2.170259 8 H 2.175291 2.882284 3.417703 2.878441 2.188758 9 H 2.757313 3.408666 2.707354 2.134823 1.096795 10 H 3.468447 3.968955 3.393670 2.171785 1.097911 11 H 3.362878 2.722130 2.089819 1.104002 2.180172 12 H 3.871883 3.388280 2.014622 1.095278 2.164908 13 Cl 2.858642 1.644062 2.667031 3.153374 3.876519 14 H 2.200479 1.115435 2.038668 3.291069 3.839920 15 H 1.091996 2.233515 2.684791 3.234607 2.743257 16 H 1.096442 2.233152 3.458933 3.913674 3.479986 6 7 8 9 10 6 C 0.000000 7 H 1.095223 0.000000 8 H 1.096705 1.751520 0.000000 9 H 2.153558 2.456172 3.074338 0.000000 10 H 2.189216 2.537142 2.521116 1.761353 0.000000 11 H 2.868755 3.871673 2.772472 3.061491 2.501551 12 H 3.487008 4.308104 3.882832 2.433484 2.516609 13 Cl 3.403740 4.414700 3.095386 4.615992 4.610647 14 H 3.501835 4.338876 3.899883 4.018177 4.892450 15 H 2.171237 2.514504 3.078144 2.551422 3.767086 16 H 2.209130 2.568631 2.532302 3.772490 4.352696 11 12 13 14 15 11 H 0.000000 12 H 1.763603 0.000000 13 Cl 2.781363 4.084860 0.000000 14 H 3.692093 4.047955 2.344353 0.000000 15 H 3.968707 4.009029 3.732823 2.375879 0.000000 16 H 4.216192 4.927564 3.070582 2.578433 1.766222 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.329228 1.347852 0.665933 2 6 0 0.792712 0.145613 0.695448 3 8 0 -0.068934 -1.137151 0.882182 4 6 0 -0.937647 -1.343311 -0.224048 5 6 0 -1.967063 -0.222704 -0.375047 6 6 0 -1.300908 1.156080 -0.509353 7 1 0 -2.064651 1.941069 -0.511380 8 1 0 -0.766753 1.249398 -1.462628 9 1 0 -2.591878 -0.221770 0.526376 10 1 0 -2.634611 -0.426749 -1.222486 11 1 0 -0.365067 -1.476906 -1.158459 12 1 0 -1.443893 -2.294591 -0.028051 13 17 0 1.900655 0.000470 -0.510510 14 1 0 1.220482 0.198713 1.724228 15 1 0 -0.872142 1.318242 1.612941 16 1 0 0.211658 2.300632 0.623078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3545696 1.7784582 1.5026482 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9641637070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.47D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.004999 -0.006720 0.007561 Ang= -1.29 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=34154197. 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) = -731.340622091 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0055 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 -0.015343502 0.019973707 0.032189725 2 6 0.096442588 -0.092620907 -0.061749402 3 8 -0.043801485 0.008453682 -0.006426474 4 6 0.003194132 0.004540843 0.000637073 5 6 0.000096221 0.000262368 -0.002239694 6 6 0.000573221 -0.004588225 0.003093829 7 1 -0.000847680 -0.001553290 -0.001297636 8 1 0.000251132 0.000710693 0.001941387 9 1 0.000921828 -0.000726871 -0.001117681 10 1 -0.000675117 0.000847620 0.001340758 11 1 -0.000667089 -0.001314372 -0.000802620 12 1 0.000060883 -0.001149896 0.000979564 13 17 -0.036348188 0.048437339 0.025671464 14 1 -0.004895667 0.018941980 0.003981343 15 1 0.001108771 -0.002181059 0.005798951 16 1 -0.000070047 0.001966387 -0.002000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.096442588 RMS 0.025105736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065483657 RMS 0.009926620 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -3.71D-02 DEPred=-2.77D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1886D+00 Trust test= 1.34D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.00727 0.01004 0.02575 0.02823 Eigenvalues --- 0.04168 0.04671 0.04919 0.05119 0.05591 Eigenvalues --- 0.05790 0.06135 0.06974 0.07621 0.07796 Eigenvalues --- 0.08248 0.08346 0.08531 0.09751 0.11614 Eigenvalues --- 0.11864 0.12620 0.14401 0.16004 0.17355 Eigenvalues --- 0.20330 0.23347 0.28545 0.29476 0.29680 Eigenvalues --- 0.30163 0.31575 0.32760 0.32774 0.32782 Eigenvalues --- 0.32798 0.32885 0.32921 0.32931 0.32948 Eigenvalues --- 0.37672 0.68291 RFO step: Lambda=-2.17438786D-02 EMin= 6.80637109D-03 Quartic linear search produced a step of 1.04635. Iteration 1 RMS(Cart)= 0.05227619 RMS(Int)= 0.01308164 Iteration 2 RMS(Cart)= 0.01652618 RMS(Int)= 0.00393430 Iteration 3 RMS(Cart)= 0.00007448 RMS(Int)= 0.00393351 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00393351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10801 -0.03804 -0.13083 -0.11345 -0.24218 2.86583 R2 2.90443 -0.00424 0.00064 -0.02317 -0.02205 2.88237 R3 2.06357 0.00088 -0.00914 0.00948 0.00034 2.06391 R4 2.07197 0.00065 0.01972 -0.01434 0.00539 2.07736 R5 2.94142 -0.04097 -0.14300 -0.13945 -0.27991 2.66150 R6 3.10683 0.06548 0.09323 0.10388 0.19711 3.30394 R7 2.10787 -0.01522 -0.10375 -0.00517 -0.10892 1.99895 R8 2.68641 0.00254 0.08825 -0.07368 0.01423 2.70064 R9 2.88965 -0.00070 0.00603 -0.00201 0.00206 2.89170 R10 2.08626 -0.00118 0.02237 -0.02574 -0.00337 2.08289 R11 2.06978 0.00052 0.03554 -0.02726 0.00828 2.07806 R12 2.90480 -0.00121 -0.00362 0.00014 -0.00608 2.89872 R13 2.07264 0.00140 0.01602 -0.00677 0.00925 2.08189 R14 2.07475 -0.00009 0.01194 -0.01198 -0.00003 2.07472 R15 2.06967 0.00132 0.02038 -0.01074 0.00963 2.07930 R16 2.07247 0.00089 0.01345 -0.00796 0.00549 2.07796 A1 1.93241 0.00234 0.01633 -0.00320 0.01339 1.94580 A2 1.87944 -0.00607 -0.11595 0.02829 -0.08665 1.79279 A3 1.87485 0.00237 0.02013 0.02300 0.04304 1.91789 A4 1.92352 0.00159 0.05123 -0.02551 0.02519 1.94870 A5 1.97188 -0.00185 -0.00540 -0.01124 -0.01856 1.95331 A6 1.87834 0.00135 0.02839 -0.00840 0.02016 1.89850 A7 1.79974 0.01431 0.08143 0.05691 0.13529 1.93503 A8 2.10724 -0.01537 -0.11358 -0.04957 -0.16176 1.94548 A9 1.81663 0.00933 0.11084 0.01807 0.11598 1.93261 A10 1.96958 -0.00220 -0.03863 0.02552 -0.00889 1.96069 A11 1.71214 0.00170 0.01543 0.06938 0.05943 1.77157 A12 2.00677 -0.00279 -0.01382 -0.08610 -0.09538 1.91140 A13 1.94383 0.00255 -0.01223 0.04733 0.03705 1.98088 A14 1.96270 -0.00140 0.01694 -0.02544 -0.01306 1.94964 A15 1.93825 0.00025 0.03715 -0.05497 -0.01719 1.92107 A16 1.84331 -0.00041 0.00303 -0.01233 -0.00690 1.83641 A17 1.93291 -0.00176 -0.04338 0.02810 -0.01379 1.91912 A18 1.92091 0.00331 -0.01605 0.05062 0.03410 1.95501 A19 1.86093 0.00025 0.00449 0.01587 0.01901 1.87993 A20 1.95435 -0.00873 -0.05621 0.00661 -0.05366 1.90069 A21 1.87861 0.00322 0.01256 0.01459 0.02815 1.90676 A22 1.92766 0.00181 0.01729 -0.02430 -0.00562 1.92205 A23 1.89434 0.00233 0.01395 0.00454 0.01915 1.91348 A24 1.94202 0.00291 0.01732 -0.00733 0.01110 1.95312 A25 1.86310 -0.00113 -0.00212 0.00735 0.00410 1.86720 A26 1.89556 0.00002 0.03892 -0.02054 0.01531 1.91087 A27 1.93141 -0.00101 -0.01316 -0.00256 -0.01457 1.91685 A28 1.92425 0.00015 -0.01221 -0.00186 -0.01341 1.91084 A29 1.91862 0.00155 -0.00793 0.02691 0.01979 1.93841 A30 1.94265 -0.00141 -0.02504 -0.00009 -0.02379 1.91886 A31 1.85152 0.00071 0.01761 -0.00097 0.01601 1.86753 D1 -1.06499 0.00480 0.06065 0.03345 0.10083 -0.96416 D2 1.15233 0.00356 -0.00158 0.08433 0.08168 1.23401 D3 -2.84491 -0.00412 -0.00017 -0.06357 -0.07175 -2.91666 D4 1.03896 0.00432 0.05989 0.01810 0.08591 1.12488 D5 -3.02690 0.00309 -0.00235 0.06898 0.06677 -2.96013 D6 -0.74096 -0.00460 -0.00093 -0.07892 -0.08666 -0.82762 D7 3.05764 0.00405 0.04446 0.03412 0.08534 -3.14020 D8 -1.00823 0.00281 -0.01778 0.08500 0.06620 -0.94203 D9 1.27772 -0.00487 -0.01636 -0.06290 -0.08723 1.19049 D10 1.00595 -0.00407 -0.05047 -0.02038 -0.07036 0.93558 D11 3.11348 -0.00278 -0.04337 -0.00189 -0.04518 3.06830 D12 -1.12683 -0.00243 -0.03730 -0.00578 -0.04234 -1.16917 D13 -1.07158 0.00098 0.04973 -0.03723 0.01298 -1.05860 D14 1.03596 0.00227 0.05683 -0.01874 0.03816 1.07412 D15 3.07883 0.00262 0.06290 -0.02263 0.04100 3.11983 D16 3.10970 -0.00063 -0.01694 -0.00083 -0.01806 3.09164 D17 -1.06594 0.00067 -0.00983 0.01766 0.00712 -1.05883 D18 0.97692 0.00101 -0.00377 0.01377 0.00996 0.98689 D19 1.10477 -0.00536 -0.05542 -0.02753 -0.08770 1.01706 D20 -1.19707 0.00483 0.05395 -0.02551 0.02447 -1.17260 D21 2.96515 0.00803 0.07778 0.02364 0.10541 3.07056 D22 -1.11047 0.00474 0.01559 0.05298 0.06575 -1.04472 D23 1.06661 0.00155 -0.00064 0.02854 0.02580 1.09242 D24 3.07733 0.00175 0.02372 0.01344 0.03599 3.11332 D25 0.99056 -0.00068 0.00770 -0.01555 -0.00955 0.98100 D26 -1.09007 -0.00046 0.01573 -0.03436 -0.01844 -1.10852 D27 -3.11784 -0.00192 0.00225 -0.03843 -0.03661 3.12874 D28 -1.18946 0.00138 -0.02120 0.05432 0.03221 -1.15725 D29 3.01309 0.00160 -0.01317 0.03551 0.02332 3.03642 D30 0.98533 0.00015 -0.02664 0.03144 0.00516 0.99048 D31 3.04042 0.00010 0.01175 -0.01372 -0.00421 3.03622 D32 0.95979 0.00032 0.01978 -0.03253 -0.01309 0.94670 D33 -1.06797 -0.00114 0.00631 -0.03659 -0.03126 -1.09923 D34 -0.92478 -0.00047 0.01026 -0.01611 -0.00426 -0.92904 D35 -3.04020 -0.00019 0.00688 -0.01658 -0.00861 -3.04881 D36 1.19677 -0.00117 0.00560 -0.03215 -0.02594 1.17083 D37 1.14656 -0.00025 0.00087 0.00882 0.00973 1.15629 D38 -0.96886 0.00003 -0.00252 0.00835 0.00539 -0.96347 D39 -3.01508 -0.00095 -0.00380 -0.00722 -0.01194 -3.02702 D40 -3.09158 0.00147 0.01623 0.01631 0.03352 -3.05805 D41 1.07619 0.00175 0.01284 0.01585 0.02918 1.10537 D42 -0.97003 0.00077 0.01156 0.00028 0.01184 -0.95818 Item Value Threshold Converged? Maximum Force 0.065484 0.000450 NO RMS Force 0.009927 0.000300 NO Maximum Displacement 0.295259 0.001800 NO RMS Displacement 0.062437 0.001200 NO Predicted change in Energy=-2.894831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028498 -0.001619 -0.030476 2 6 0 0.083568 -0.022108 1.484918 3 8 0 1.416869 -0.015519 1.938650 4 6 0 2.167441 1.112955 1.485267 5 6 0 2.233772 1.171802 -0.042385 6 6 0 0.805516 1.180029 -0.601833 7 1 0 0.810994 1.126771 -1.700850 8 1 0 0.300814 2.117776 -0.327886 9 1 0 2.772939 0.287049 -0.416866 10 1 0 2.803969 2.053881 -0.362039 11 1 0 1.726514 2.043328 1.878804 12 1 0 3.163395 0.997557 1.936942 13 17 0 -0.860379 1.276588 2.177125 14 1 0 -0.262220 -0.948894 1.859662 15 1 0 0.488210 -0.954761 -0.300719 16 1 0 -1.018101 -0.005632 -0.366717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516533 0.000000 3 O 2.409404 1.408406 0.000000 4 C 2.848654 2.372950 1.429115 0.000000 5 C 2.498058 2.895074 2.449809 1.530224 0.000000 6 C 1.525286 2.514134 2.873524 2.493055 1.533938 7 H 2.162339 3.463840 3.862366 3.462872 2.185596 8 H 2.157416 2.812927 3.306617 2.789531 2.170877 9 H 2.786500 3.308334 2.734763 2.160292 1.101691 10 H 3.469619 3.888645 3.391111 2.168652 1.097892 11 H 3.272677 2.668415 2.082862 1.102216 2.169755 12 H 3.833623 3.275572 2.019079 1.099660 2.193695 13 Cl 2.701374 1.748370 2.629120 3.110167 3.809328 14 H 2.134120 1.057797 1.922698 3.208527 3.787494 15 H 1.092174 2.054769 2.599876 3.207025 2.763330 16 H 1.099293 2.154646 3.353192 3.850813 3.473647 6 7 8 9 10 6 C 0.000000 7 H 1.100320 0.000000 8 H 1.099609 1.768447 0.000000 9 H 2.168497 2.490577 3.077480 0.000000 10 H 2.194296 2.573694 2.504204 1.767955 0.000000 11 H 2.783358 3.806859 2.628240 3.074024 2.486443 12 H 3.469621 4.334053 3.818207 2.489516 2.555449 13 Cl 3.241471 4.225473 2.886355 4.572633 4.525371 14 H 3.425103 4.258804 3.808784 3.990279 4.832611 15 H 2.179147 2.529294 3.078366 2.602992 3.797160 16 H 2.187842 2.531370 2.499981 3.802652 4.341640 11 12 13 14 15 11 H 0.000000 12 H 1.778101 0.000000 13 Cl 2.714572 4.040582 0.000000 14 H 3.592884 3.940746 2.326230 0.000000 15 H 3.907973 3.996910 3.596849 2.287012 0.000000 16 H 4.095548 4.878334 2.853085 2.533350 1.781622 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.190061 1.270382 0.702595 2 6 0 0.681678 0.031860 0.780111 3 8 0 -0.106745 -1.133562 0.841651 4 6 0 -0.988893 -1.284171 -0.272575 5 6 0 -1.965122 -0.111092 -0.384134 6 6 0 -1.165028 1.194965 -0.467981 7 1 0 -1.832821 2.069364 -0.454416 8 1 0 -0.605803 1.232133 -1.414039 9 1 0 -2.613020 -0.091776 0.506697 10 1 0 -2.620533 -0.246525 -1.254457 11 1 0 -0.408178 -1.380273 -1.204463 12 1 0 -1.508641 -2.238186 -0.102370 13 17 0 1.840340 -0.017992 -0.528253 14 1 0 1.191948 -0.009524 1.705771 15 1 0 -0.711059 1.258195 1.662417 16 1 0 0.440853 2.169279 0.653853 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4325185 1.8624782 1.5950251 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.9324873042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 3.92D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 -0.021605 -0.000442 0.023754 Ang= -3.68 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=34154197. 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) = -731.367255637 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0051 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 -0.007640878 -0.000427019 -0.001062010 2 6 0.034731503 -0.011445837 -0.013261252 3 8 -0.000977650 0.007166907 0.000410490 4 6 0.010464577 0.003491704 0.001166106 5 6 0.001218274 -0.002146697 0.000499352 6 6 0.001999738 0.001436219 -0.007919378 7 1 0.000300680 0.000658547 0.002343616 8 1 0.000723685 -0.001309518 -0.001021035 9 1 -0.000892788 0.001581843 0.001116743 10 1 -0.001255067 0.000296939 0.000687642 11 1 0.000655529 -0.002344083 0.000167768 12 1 -0.003313396 -0.000124833 -0.001870807 13 17 -0.022460668 0.023891446 0.017487756 14 1 -0.017598885 -0.018031825 0.009857626 15 1 0.001197707 -0.001662414 -0.008443574 16 1 0.002847637 -0.001031377 -0.000159043 ------------------------------------------------------------------- Cartesian Forces: Max 0.034731503 RMS 0.009194392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036790614 RMS 0.005389611 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.66D-02 DEPred=-2.89D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 1.4270D+00 1.8651D+00 Trust test= 9.20D-01 RLast= 6.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.00696 0.00905 0.02544 0.02813 Eigenvalues --- 0.04115 0.04687 0.04921 0.05112 0.05232 Eigenvalues --- 0.05779 0.06236 0.07027 0.07574 0.07811 Eigenvalues --- 0.07891 0.08347 0.08903 0.10505 0.11627 Eigenvalues --- 0.11921 0.12527 0.14868 0.16938 0.19177 Eigenvalues --- 0.21005 0.23141 0.28908 0.29482 0.29710 Eigenvalues --- 0.30239 0.32111 0.32771 0.32780 0.32785 Eigenvalues --- 0.32848 0.32908 0.32931 0.32948 0.34036 Eigenvalues --- 0.38412 0.63667 RFO step: Lambda=-8.54037010D-03 EMin= 6.77700498D-03 Quartic linear search produced a step of 0.01427. Iteration 1 RMS(Cart)= 0.03295535 RMS(Int)= 0.00107332 Iteration 2 RMS(Cart)= 0.00091895 RMS(Int)= 0.00047942 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00047942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86583 0.01318 -0.00346 0.02063 0.01722 2.88305 R2 2.88237 0.00531 -0.00031 0.01246 0.01211 2.89448 R3 2.06391 0.00405 0.00000 0.01084 0.01084 2.07475 R4 2.07736 -0.00266 0.00008 -0.00632 -0.00624 2.07112 R5 2.66150 0.00430 -0.00400 -0.02076 -0.02492 2.63658 R6 3.30394 0.03679 0.00281 0.08453 0.08735 3.39129 R7 1.99895 0.02505 -0.00155 0.05559 0.05404 2.05298 R8 2.70064 0.00275 0.00020 0.02062 0.02086 2.72149 R9 2.89170 0.00058 0.00003 0.00226 0.00223 2.89393 R10 2.08289 -0.00218 -0.00005 -0.00495 -0.00500 2.07789 R11 2.07806 -0.00376 0.00012 -0.00731 -0.00719 2.07087 R12 2.89872 0.00211 -0.00009 0.00572 0.00580 2.90452 R13 2.08189 -0.00209 0.00013 -0.00437 -0.00424 2.07765 R14 2.07472 -0.00061 0.00000 -0.00120 -0.00120 2.07352 R15 2.07930 -0.00237 0.00014 -0.00474 -0.00461 2.07470 R16 2.07796 -0.00170 0.00008 -0.00399 -0.00391 2.07405 A1 1.94580 0.00031 0.00019 0.01348 0.01302 1.95882 A2 1.79279 0.00463 -0.00124 0.02935 0.02862 1.82141 A3 1.91789 -0.00008 0.00061 0.00986 0.01058 1.92846 A4 1.94870 -0.00441 0.00036 -0.03556 -0.03541 1.91329 A5 1.95331 0.00073 -0.00026 -0.00041 -0.00074 1.95258 A6 1.89850 -0.00094 0.00029 -0.01492 -0.01526 1.88324 A7 1.93503 -0.00459 0.00193 0.02480 0.02478 1.95981 A8 1.94548 0.00385 -0.00231 -0.01113 -0.01325 1.93222 A9 1.93261 0.00053 0.00166 0.01985 0.01940 1.95201 A10 1.96069 0.00046 -0.00013 -0.00747 -0.00695 1.95374 A11 1.77157 0.00595 0.00085 0.06769 0.06689 1.83846 A12 1.91140 -0.00624 -0.00136 -0.08890 -0.09032 1.82108 A13 1.98088 0.00523 0.00053 0.04087 0.04052 2.02140 A14 1.94964 -0.00125 -0.00019 0.00358 0.00263 1.95227 A15 1.92107 -0.00116 -0.00025 -0.00722 -0.00712 1.91395 A16 1.83641 0.00125 -0.00010 0.00303 0.00309 1.83950 A17 1.91912 0.00127 -0.00020 -0.00101 -0.00122 1.91790 A18 1.95501 0.00001 0.00049 -0.00040 0.00044 1.95544 A19 1.87993 -0.00014 0.00027 0.00194 0.00215 1.88208 A20 1.90069 0.00279 -0.00077 0.00777 0.00654 1.90724 A21 1.90676 -0.00034 0.00040 -0.00005 0.00030 1.90705 A22 1.92205 -0.00172 -0.00008 -0.00834 -0.00810 1.91395 A23 1.91348 -0.00121 0.00027 0.00150 0.00199 1.91547 A24 1.95312 -0.00044 0.00016 -0.00511 -0.00491 1.94821 A25 1.86720 0.00085 0.00006 0.00417 0.00416 1.87136 A26 1.91087 -0.00028 0.00022 0.00521 0.00510 1.91596 A27 1.91685 -0.00014 -0.00021 0.00198 0.00203 1.91887 A28 1.91084 0.00074 -0.00019 -0.00132 -0.00158 1.90926 A29 1.93841 0.00060 0.00028 0.00162 0.00192 1.94033 A30 1.91886 -0.00062 -0.00034 -0.00650 -0.00668 1.91217 A31 1.86753 -0.00030 0.00023 -0.00122 -0.00104 1.86649 D1 -0.96416 0.00298 0.00144 0.07433 0.07641 -0.88776 D2 1.23401 0.00301 0.00117 0.07500 0.07597 1.30998 D3 -2.91666 -0.00193 -0.00102 -0.03254 -0.03373 -2.95038 D4 1.12488 0.00063 0.00123 0.05602 0.05784 1.18272 D5 -2.96013 0.00066 0.00095 0.05669 0.05741 -2.90273 D6 -0.82762 -0.00428 -0.00124 -0.05084 -0.05229 -0.87991 D7 -3.14020 0.00188 0.00122 0.05807 0.05991 -3.08029 D8 -0.94203 0.00190 0.00094 0.05874 0.05947 -0.88256 D9 1.19049 -0.00304 -0.00125 -0.04880 -0.05022 1.14027 D10 0.93558 -0.00015 -0.00100 -0.02859 -0.02966 0.90592 D11 3.06830 0.00033 -0.00064 -0.02191 -0.02261 3.04569 D12 -1.16917 0.00032 -0.00060 -0.02301 -0.02362 -1.19279 D13 -1.05860 -0.00338 0.00019 -0.05145 -0.05096 -1.10955 D14 1.07412 -0.00290 0.00054 -0.04477 -0.04391 1.03021 D15 3.11983 -0.00291 0.00059 -0.04587 -0.04492 3.07491 D16 3.09164 0.00052 -0.00026 -0.00598 -0.00641 3.08523 D17 -1.05883 0.00100 0.00010 0.00070 0.00064 -1.05819 D18 0.98689 0.00099 0.00014 -0.00040 -0.00037 0.98651 D19 1.01706 -0.00177 -0.00125 -0.08479 -0.08716 0.92991 D20 -1.17260 -0.00365 0.00035 -0.08364 -0.08349 -1.25609 D21 3.07056 0.00007 0.00150 -0.01490 -0.01203 3.05854 D22 -1.04472 0.00025 0.00094 0.05821 0.05960 -0.98512 D23 1.09242 0.00020 0.00037 0.05429 0.05485 1.14726 D24 3.11332 0.00015 0.00051 0.05474 0.05559 -3.11427 D25 0.98100 -0.00150 -0.00014 -0.01826 -0.01832 0.96268 D26 -1.10852 -0.00149 -0.00026 -0.02470 -0.02486 -1.13338 D27 3.12874 -0.00131 -0.00052 -0.02489 -0.02538 3.10336 D28 -1.15725 -0.00006 0.00046 -0.01079 -0.01018 -1.16744 D29 3.03642 -0.00005 0.00033 -0.01723 -0.01672 3.01969 D30 0.99048 0.00012 0.00007 -0.01742 -0.01724 0.97324 D31 3.03622 -0.00074 -0.00006 -0.01230 -0.01235 3.02386 D32 0.94670 -0.00073 -0.00019 -0.01874 -0.01889 0.92781 D33 -1.09923 -0.00055 -0.00045 -0.01893 -0.01941 -1.11865 D34 -0.92904 -0.00091 -0.00006 -0.00626 -0.00597 -0.93501 D35 -3.04881 -0.00094 -0.00012 -0.01328 -0.01321 -3.06202 D36 1.17083 -0.00056 -0.00037 -0.00866 -0.00889 1.16193 D37 1.15629 -0.00037 0.00014 -0.00074 -0.00043 1.15587 D38 -0.96347 -0.00040 0.00008 -0.00776 -0.00767 -0.97114 D39 -3.02702 -0.00001 -0.00017 -0.00314 -0.00335 -3.03037 D40 -3.05805 -0.00038 0.00048 0.00225 0.00297 -3.05508 D41 1.10537 -0.00041 0.00042 -0.00477 -0.00427 1.10109 D42 -0.95818 -0.00002 0.00017 -0.00015 0.00005 -0.95813 Item Value Threshold Converged? Maximum Force 0.036791 0.000450 NO RMS Force 0.005390 0.000300 NO Maximum Displacement 0.158784 0.001800 NO RMS Displacement 0.032971 0.001200 NO Predicted change in Energy=-4.757655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022159 0.003115 -0.028488 2 6 0 0.095288 -0.046563 1.494594 3 8 0 1.407401 0.022338 1.963903 4 6 0 2.188215 1.132563 1.482478 5 6 0 2.245530 1.168387 -0.047433 6 6 0 0.814704 1.178403 -0.608708 7 1 0 0.818467 1.122598 -1.705165 8 1 0 0.320437 2.120245 -0.338100 9 1 0 2.781105 0.279824 -0.411296 10 1 0 2.814572 2.047490 -0.375070 11 1 0 1.766598 2.074049 1.863142 12 1 0 3.181126 1.004954 1.928288 13 17 0 -0.944404 1.222732 2.221569 14 1 0 -0.302106 -0.977921 1.888165 15 1 0 0.474381 -0.942972 -0.353796 16 1 0 -1.021675 0.009964 -0.362486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525646 0.000000 3 O 2.426703 1.395221 0.000000 4 C 2.872363 2.402255 1.440153 0.000000 5 C 2.510298 2.911614 2.461983 1.531403 0.000000 6 C 1.531693 2.538106 2.882031 2.502337 1.537008 7 H 2.167624 3.482583 3.875496 3.469492 2.187848 8 H 2.160340 2.846844 3.298776 2.789017 2.167142 9 H 2.799087 3.309465 2.755890 2.159875 1.099446 10 H 3.478096 3.908351 3.398847 2.163307 1.097259 11 H 3.303044 2.725087 2.085352 1.099573 2.167924 12 H 3.848600 3.288795 2.028029 1.095857 2.192150 13 Cl 2.735775 1.794592 2.652984 3.219889 3.914971 14 H 2.177416 1.086392 1.982087 3.289441 3.852743 15 H 1.097912 2.088972 2.678447 3.258370 2.772844 16 H 1.095988 2.167844 3.363428 3.868787 3.480780 6 7 8 9 10 6 C 0.000000 7 H 1.097882 0.000000 8 H 1.097541 1.764143 0.000000 9 H 2.170978 2.497260 3.073661 0.000000 10 H 2.193028 2.570799 2.495469 1.768354 0.000000 11 H 2.796127 3.812744 2.634194 3.069451 2.471547 12 H 3.473670 4.335662 3.816271 2.481830 2.554741 13 Cl 3.332700 4.305459 2.992868 4.658376 4.642484 14 H 3.483012 4.310439 3.865546 4.046682 4.897859 15 H 2.163569 2.492223 3.067123 2.611419 3.797342 16 H 2.190470 2.535126 2.501029 3.812655 4.343784 11 12 13 14 15 11 H 0.000000 12 H 1.774287 0.000000 13 Cl 2.864043 4.141670 0.000000 14 H 3.687097 4.008279 2.316587 0.000000 15 H 3.960688 4.040889 3.651811 2.372876 0.000000 16 H 4.121690 4.888883 2.855541 2.561079 1.773794 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.185578 1.279624 0.679412 2 6 0 0.667662 0.019344 0.785584 3 8 0 -0.104738 -1.142368 0.807103 4 6 0 -1.045594 -1.290086 -0.273180 5 6 0 -2.007086 -0.101193 -0.358396 6 6 0 -1.196505 1.200046 -0.468532 7 1 0 -1.853679 2.079329 -0.450411 8 1 0 -0.661972 1.219969 -1.426902 9 1 0 -2.631786 -0.074309 0.545931 10 1 0 -2.680612 -0.231735 -1.214724 11 1 0 -0.503461 -1.401558 -1.223299 12 1 0 -1.571439 -2.230768 -0.074417 13 17 0 1.903954 -0.021397 -0.514602 14 1 0 1.244372 -0.001963 1.706017 15 1 0 -0.719022 1.328814 1.637759 16 1 0 0.450900 2.168507 0.602121 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4541020 1.7881755 1.5257966 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6875489274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.18D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000934 -0.000222 0.002311 Ang= 0.29 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=34154197. 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) = -731.372567813 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0053 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 -0.000417315 -0.002994526 -0.001811611 2 6 0.016068146 -0.010938658 -0.005976884 3 8 0.001124007 0.001880470 0.000153417 4 6 0.000443347 0.000954662 -0.001602502 5 6 -0.000881378 -0.002260563 0.001464120 6 6 0.000805904 0.001403351 -0.001353122 7 1 0.000321186 -0.000104872 0.001174668 8 1 -0.000071197 0.000118964 -0.000494274 9 1 -0.000184026 0.000616106 0.000413778 10 1 -0.000702044 0.000226543 0.000240697 11 1 -0.000800350 -0.001173405 0.000910457 12 1 -0.002154140 -0.001488592 -0.000446673 13 17 -0.013132486 0.017204705 0.009645952 14 1 -0.000908168 -0.003004469 0.000115286 15 1 -0.000487824 -0.000272515 -0.003280215 16 1 0.000976337 -0.000167201 0.000846907 ------------------------------------------------------------------- Cartesian Forces: Max 0.017204705 RMS 0.004663591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023688007 RMS 0.002700213 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.31D-03 DEPred=-4.76D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 2.4000D+00 9.4383D-01 Trust test= 1.12D+00 RLast= 3.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00661 0.00685 0.00898 0.02479 0.02779 Eigenvalues --- 0.04081 0.04408 0.04761 0.05105 0.05230 Eigenvalues --- 0.05804 0.06207 0.06948 0.07588 0.07851 Eigenvalues --- 0.07940 0.08421 0.09044 0.10829 0.11674 Eigenvalues --- 0.11974 0.12680 0.15005 0.17320 0.19490 Eigenvalues --- 0.20988 0.23723 0.28091 0.29382 0.29723 Eigenvalues --- 0.29938 0.32301 0.32736 0.32772 0.32785 Eigenvalues --- 0.32829 0.32908 0.32930 0.32945 0.35958 Eigenvalues --- 0.36662 0.51249 RFO step: Lambda=-2.03476849D-03 EMin= 6.60948706D-03 Quartic linear search produced a step of 0.40796. Iteration 1 RMS(Cart)= 0.02029596 RMS(Int)= 0.00056260 Iteration 2 RMS(Cart)= 0.00043636 RMS(Int)= 0.00034818 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00034818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88305 0.00393 0.00703 -0.00157 0.00560 2.88865 R2 2.89448 0.00052 0.00494 0.00027 0.00517 2.89965 R3 2.07475 0.00101 0.00442 0.00302 0.00744 2.08220 R4 2.07112 -0.00119 -0.00255 -0.00359 -0.00614 2.06498 R5 2.63658 -0.00148 -0.01016 -0.03542 -0.04561 2.59097 R6 3.39129 0.02369 0.03563 0.05717 0.09280 3.48409 R7 2.05298 0.00295 0.02204 -0.00521 0.01684 2.06982 R8 2.72149 -0.00369 0.00851 -0.01202 -0.00346 2.71803 R9 2.89393 -0.00122 0.00091 -0.00533 -0.00458 2.88936 R10 2.07789 -0.00038 -0.00204 -0.00050 -0.00254 2.07535 R11 2.07087 -0.00196 -0.00293 -0.00519 -0.00812 2.06275 R12 2.90452 -0.00111 0.00237 -0.00351 -0.00111 2.90341 R13 2.07765 -0.00072 -0.00173 -0.00135 -0.00308 2.07457 R14 2.07352 -0.00026 -0.00049 -0.00066 -0.00115 2.07237 R15 2.07470 -0.00116 -0.00188 -0.00293 -0.00481 2.06988 R16 2.07405 0.00001 -0.00159 0.00110 -0.00050 2.07355 A1 1.95882 -0.00200 0.00531 -0.01163 -0.00648 1.95234 A2 1.82141 0.00228 0.01167 0.02888 0.04083 1.86224 A3 1.92846 0.00036 0.00431 -0.00717 -0.00302 1.92544 A4 1.91329 -0.00028 -0.01445 0.00337 -0.01134 1.90196 A5 1.95258 0.00055 -0.00030 -0.00511 -0.00549 1.94708 A6 1.88324 -0.00078 -0.00623 -0.00580 -0.01244 1.87080 A7 1.95981 0.00072 0.01011 0.01686 0.02603 1.98584 A8 1.93222 0.00036 -0.00541 -0.01450 -0.01979 1.91243 A9 1.95201 -0.00128 0.00792 0.00195 0.00800 1.96001 A10 1.95374 -0.00049 -0.00284 -0.01219 -0.01468 1.93906 A11 1.83846 -0.00014 0.02729 0.00568 0.03155 1.87001 A12 1.82108 0.00075 -0.03685 0.00205 -0.03477 1.78631 A13 2.02140 -0.00078 0.01653 -0.01525 0.00102 2.02241 A14 1.95227 0.00109 0.00107 -0.00093 -0.00021 1.95206 A15 1.91395 -0.00132 -0.00290 -0.01165 -0.01437 1.89958 A16 1.83950 -0.00142 0.00126 -0.01910 -0.01780 1.82170 A17 1.91790 0.00098 -0.00050 0.01630 0.01574 1.93364 A18 1.95544 0.00024 0.00018 0.00259 0.00283 1.95827 A19 1.88208 0.00029 0.00088 0.01154 0.01216 1.89424 A20 1.90724 0.00070 0.00267 0.00597 0.00842 1.91565 A21 1.90705 -0.00013 0.00012 -0.00075 -0.00076 1.90629 A22 1.91395 -0.00040 -0.00330 -0.00366 -0.00676 1.90719 A23 1.91547 0.00017 0.00081 0.00399 0.00489 1.92036 A24 1.94821 -0.00063 -0.00200 -0.00734 -0.00932 1.93889 A25 1.87136 0.00028 0.00170 0.00175 0.00343 1.87479 A26 1.91596 -0.00052 0.00208 -0.00212 -0.00025 1.91571 A27 1.91887 -0.00003 0.00083 0.00005 0.00107 1.91994 A28 1.90926 0.00049 -0.00064 0.00129 0.00057 1.90984 A29 1.94033 0.00060 0.00078 -0.00059 0.00013 1.94046 A30 1.91217 -0.00038 -0.00273 0.00025 -0.00230 1.90987 A31 1.86649 -0.00014 -0.00043 0.00126 0.00080 1.86728 D1 -0.88776 -0.00080 0.03117 -0.01154 0.02010 -0.86766 D2 1.30998 -0.00062 0.03099 -0.02610 0.00479 1.31477 D3 -2.95038 -0.00025 -0.01376 -0.03147 -0.04536 -2.99574 D4 1.18272 -0.00078 0.02360 0.00399 0.02805 1.21077 D5 -2.90273 -0.00061 0.02342 -0.01057 0.01274 -2.88999 D6 -0.87991 -0.00023 -0.02133 -0.01594 -0.03740 -0.91731 D7 -3.08029 -0.00030 0.02444 0.00947 0.03437 -3.04592 D8 -0.88256 -0.00012 0.02426 -0.00509 0.01907 -0.86349 D9 1.14027 0.00026 -0.02049 -0.01047 -0.03108 1.10919 D10 0.90592 -0.00019 -0.01210 -0.01841 -0.03040 0.87552 D11 3.04569 0.00019 -0.00922 -0.02051 -0.02970 3.01599 D12 -1.19279 0.00030 -0.00964 -0.01820 -0.02777 -1.22057 D13 -1.10955 -0.00164 -0.02079 -0.04920 -0.06972 -1.17928 D14 1.03021 -0.00126 -0.01791 -0.05130 -0.06902 0.96119 D15 3.07491 -0.00116 -0.01832 -0.04899 -0.06710 3.00782 D16 3.08523 -0.00083 -0.00262 -0.04091 -0.04352 3.04171 D17 -1.05819 -0.00045 0.00026 -0.04302 -0.04281 -1.10100 D18 0.98651 -0.00034 -0.00015 -0.04071 -0.04089 0.94562 D19 0.92991 0.00071 -0.03556 0.02470 -0.01161 0.91829 D20 -1.25609 0.00006 -0.03406 0.04043 0.00625 -1.24985 D21 3.05854 -0.00053 -0.00491 0.04057 0.03691 3.09544 D22 -0.98512 -0.00008 0.02432 -0.01293 0.01162 -0.97350 D23 1.14726 0.00097 0.02237 -0.00098 0.02142 1.16868 D24 -3.11427 -0.00008 0.02268 -0.00325 0.01962 -3.09465 D25 0.96268 0.00063 -0.00747 0.00323 -0.00419 0.95849 D26 -1.13338 0.00007 -0.01014 -0.00481 -0.01488 -1.14826 D27 3.10336 0.00004 -0.01035 -0.00437 -0.01469 3.08867 D28 -1.16744 0.00089 -0.00415 0.00728 0.00324 -1.16419 D29 3.01969 0.00033 -0.00682 -0.00076 -0.00744 3.01225 D30 0.97324 0.00030 -0.00703 -0.00032 -0.00725 0.96599 D31 3.02386 -0.00029 -0.00504 -0.01992 -0.02501 2.99885 D32 0.92781 -0.00084 -0.00771 -0.02796 -0.03570 0.89211 D33 -1.11865 -0.00088 -0.00792 -0.02753 -0.03551 -1.15415 D34 -0.93501 -0.00039 -0.00244 0.01170 0.00950 -0.92552 D35 -3.06202 -0.00040 -0.00539 0.01347 0.00823 -3.05379 D36 1.16193 -0.00035 -0.00363 0.01212 0.00861 1.17055 D37 1.15587 -0.00002 -0.00017 0.01687 0.01682 1.17269 D38 -0.97114 -0.00003 -0.00313 0.01864 0.01556 -0.95558 D39 -3.03037 0.00002 -0.00137 0.01730 0.01594 -3.01443 D40 -3.05508 0.00005 0.00121 0.01705 0.01840 -3.03668 D41 1.10109 0.00004 -0.00174 0.01882 0.01713 1.11823 D42 -0.95813 0.00009 0.00002 0.01747 0.01752 -0.94062 Item Value Threshold Converged? Maximum Force 0.023688 0.000450 NO RMS Force 0.002700 0.000300 NO Maximum Displacement 0.104817 0.001800 NO RMS Displacement 0.020238 0.001200 NO Predicted change in Energy=-1.402887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025148 -0.007084 -0.030805 2 6 0 0.127289 -0.059438 1.493489 3 8 0 1.412196 0.023502 1.964661 4 6 0 2.186549 1.136091 1.483731 5 6 0 2.243005 1.172001 -0.043786 6 6 0 0.817298 1.169347 -0.616445 7 1 0 0.830113 1.105151 -1.709822 8 1 0 0.317797 2.111107 -0.356436 9 1 0 2.795229 0.294960 -0.405780 10 1 0 2.795527 2.063264 -0.364747 11 1 0 1.755895 2.065471 1.879833 12 1 0 3.172536 0.992957 1.929648 13 17 0 -0.935623 1.255106 2.229307 14 1 0 -0.310276 -0.973898 1.908202 15 1 0 0.451629 -0.949931 -0.409262 16 1 0 -1.022514 0.020599 -0.340191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528609 0.000000 3 O 2.430374 1.371082 0.000000 4 C 2.876165 2.381163 1.438322 0.000000 5 C 2.511832 2.890659 2.458282 1.528982 0.000000 6 C 1.534427 2.537291 2.885995 2.507328 1.536420 7 H 2.168902 3.480149 3.874353 3.469821 2.185500 8 H 2.162964 2.858283 3.308065 2.798053 2.164739 9 H 2.811617 3.294044 2.757800 2.155979 1.097813 10 H 3.474602 3.883092 3.391221 2.155778 1.096653 11 H 3.307795 2.704970 2.072430 1.098229 2.176206 12 H 3.840508 3.251353 2.009941 1.091558 2.188727 13 Cl 2.761216 1.843702 2.664421 3.212166 3.908648 14 H 2.192484 1.095302 1.991206 3.296417 3.864503 15 H 1.101851 2.125709 2.739666 3.308301 2.800928 16 H 1.092740 2.165834 3.352635 3.856047 3.475225 6 7 8 9 10 6 C 0.000000 7 H 1.095335 0.000000 8 H 1.097278 1.762405 0.000000 9 H 2.172820 2.493716 3.072214 0.000000 10 H 2.185368 2.567111 2.478206 1.768781 0.000000 11 H 2.813433 3.829479 2.659155 3.072288 2.473657 12 H 3.472873 4.329581 3.824391 2.466532 2.559676 13 Cl 3.343410 4.319381 2.998310 4.667422 4.615595 14 H 3.498394 4.325857 3.878185 4.075374 4.902720 15 H 2.160550 2.461315 3.064418 2.653719 3.817746 16 H 2.186514 2.546443 2.483329 3.828151 4.330187 11 12 13 14 15 11 H 0.000000 12 H 1.777537 0.000000 13 Cl 2.832507 4.127407 0.000000 14 H 3.675273 3.999869 2.337227 0.000000 15 H 4.004212 4.080275 3.707925 2.439614 0.000000 16 H 4.102385 4.867862 2.851995 2.559605 1.766294 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.206912 1.288854 0.682511 2 6 0 0.635654 0.020156 0.813420 3 8 0 -0.102337 -1.135347 0.820483 4 6 0 -1.023564 -1.298486 -0.271990 5 6 0 -1.994062 -0.121795 -0.378367 6 6 0 -1.206511 1.193679 -0.477751 7 1 0 -1.878106 2.058880 -0.465663 8 1 0 -0.663340 1.222764 -1.430714 9 1 0 -2.641755 -0.106220 0.507887 10 1 0 -2.639154 -0.262639 -1.253962 11 1 0 -0.452593 -1.418181 -1.202458 12 1 0 -1.536204 -2.237718 -0.056254 13 17 0 1.910627 -0.014722 -0.517920 14 1 0 1.246349 0.018779 1.722670 15 1 0 -0.763710 1.397994 1.627043 16 1 0 0.438925 2.164938 0.585283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4143525 1.7832648 1.5267364 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.9117899097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.23D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003372 0.003206 -0.004013 Ang= 0.70 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=34154197. 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) = -731.374212757 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0054 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 0.001798810 -0.001167133 -0.003399582 2 6 -0.002828806 -0.009719322 -0.003648240 3 8 0.005956064 -0.001360518 0.002306634 4 6 0.000084390 -0.000151200 -0.001058743 5 6 -0.000722172 -0.000001309 0.000809118 6 6 -0.000182071 0.001033539 0.001312104 7 1 0.000406833 -0.000205028 -0.000316383 8 1 -0.000161863 -0.000047804 -0.000300754 9 1 0.000162248 -0.000095663 0.000006636 10 1 0.000238926 0.000071220 -0.000138385 11 1 -0.000002683 -0.000192116 0.000001900 12 1 0.000858659 0.000366641 -0.000050878 13 17 -0.007352130 0.009455109 0.004218139 14 1 0.003319166 0.001257280 -0.002177911 15 1 -0.000564414 0.000731119 0.001690222 16 1 -0.001010957 0.000025185 0.000746123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009719322 RMS 0.002757788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012670693 RMS 0.001628632 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.64D-03 DEPred=-1.40D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4000D+00 7.0786D-01 Trust test= 1.17D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00697 0.00844 0.02528 0.02708 Eigenvalues --- 0.04076 0.04426 0.04722 0.05055 0.05211 Eigenvalues --- 0.05778 0.06110 0.06955 0.07599 0.07912 Eigenvalues --- 0.07936 0.08555 0.09130 0.11064 0.11770 Eigenvalues --- 0.12070 0.12786 0.14862 0.17353 0.19628 Eigenvalues --- 0.21274 0.23942 0.26992 0.29376 0.29735 Eigenvalues --- 0.30083 0.32296 0.32765 0.32777 0.32786 Eigenvalues --- 0.32895 0.32920 0.32940 0.32948 0.33600 Eigenvalues --- 0.36750 0.47354 RFO step: Lambda=-6.57208735D-04 EMin= 6.43617599D-03 Quartic linear search produced a step of 0.17772. Iteration 1 RMS(Cart)= 0.01049742 RMS(Int)= 0.00009335 Iteration 2 RMS(Cart)= 0.00010141 RMS(Int)= 0.00004053 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88865 0.00030 0.00100 0.00096 0.00197 2.89062 R2 2.89965 0.00021 0.00092 0.00090 0.00183 2.90148 R3 2.08220 -0.00143 0.00132 -0.00324 -0.00191 2.08028 R4 2.06498 0.00076 -0.00109 0.00121 0.00012 2.06510 R5 2.59097 0.00647 -0.00811 0.01643 0.00832 2.59929 R6 3.48409 0.01267 0.01649 0.03174 0.04823 3.53232 R7 2.06982 -0.00320 0.00299 -0.00594 -0.00294 2.06688 R8 2.71803 0.00063 -0.00061 0.00341 0.00277 2.72081 R9 2.88936 -0.00076 -0.00081 -0.00302 -0.00384 2.88551 R10 2.07535 -0.00016 -0.00045 -0.00206 -0.00251 2.07284 R11 2.06275 0.00071 -0.00144 0.00068 -0.00076 2.06198 R12 2.90341 0.00028 -0.00020 0.00008 -0.00011 2.90331 R13 2.07457 0.00016 -0.00055 -0.00014 -0.00069 2.07388 R14 2.07237 0.00022 -0.00020 0.00013 -0.00008 2.07230 R15 2.06988 0.00034 -0.00086 0.00022 -0.00063 2.06925 R16 2.07355 -0.00004 -0.00009 -0.00087 -0.00095 2.07260 A1 1.95234 -0.00004 -0.00115 0.00068 -0.00050 1.95184 A2 1.86224 -0.00071 0.00726 -0.00587 0.00141 1.86365 A3 1.92544 -0.00063 -0.00054 -0.00693 -0.00747 1.91797 A4 1.90196 0.00060 -0.00201 0.00432 0.00228 1.90424 A5 1.94708 0.00056 -0.00098 0.00520 0.00421 1.95129 A6 1.87080 0.00020 -0.00221 0.00236 0.00011 1.87090 A7 1.98584 -0.00079 0.00463 0.00347 0.00799 1.99383 A8 1.91243 -0.00084 -0.00352 -0.00635 -0.00988 1.90255 A9 1.96001 -0.00042 0.00142 -0.00490 -0.00367 1.95634 A10 1.93906 0.00131 -0.00261 0.00750 0.00497 1.94403 A11 1.87001 -0.00040 0.00561 -0.00279 0.00269 1.87270 A12 1.78631 0.00140 -0.00618 0.00323 -0.00300 1.78331 A13 2.02241 -0.00088 0.00018 0.00630 0.00638 2.02879 A14 1.95206 0.00004 -0.00004 0.00122 0.00110 1.95316 A15 1.89958 -0.00007 -0.00255 -0.00627 -0.00879 1.89079 A16 1.82170 0.00037 -0.00316 0.00667 0.00354 1.82524 A17 1.93364 -0.00008 0.00280 0.00026 0.00306 1.93670 A18 1.95827 -0.00026 0.00050 -0.00166 -0.00117 1.95710 A19 1.89424 0.00002 0.00216 -0.00014 0.00197 1.89622 A20 1.91565 0.00108 0.00150 0.00665 0.00813 1.92378 A21 1.90629 -0.00049 -0.00014 -0.00180 -0.00196 1.90433 A22 1.90719 -0.00019 -0.00120 -0.00200 -0.00318 1.90401 A23 1.92036 -0.00014 0.00087 -0.00019 0.00067 1.92103 A24 1.93889 -0.00040 -0.00166 -0.00142 -0.00306 1.93583 A25 1.87479 0.00011 0.00061 -0.00147 -0.00087 1.87392 A26 1.91571 0.00038 -0.00004 -0.00045 -0.00052 1.91519 A27 1.91994 0.00003 0.00019 -0.00223 -0.00205 1.91789 A28 1.90984 -0.00019 0.00010 0.00268 0.00277 1.91260 A29 1.94046 -0.00059 0.00002 -0.00599 -0.00597 1.93448 A30 1.90987 0.00030 -0.00041 0.00583 0.00543 1.91530 A31 1.86728 0.00007 0.00014 0.00036 0.00052 1.86780 D1 -0.86766 -0.00054 0.00357 0.01010 0.01373 -0.85393 D2 1.31477 -0.00005 0.00085 0.01760 0.01840 1.33317 D3 -2.99574 0.00091 -0.00806 0.01499 0.00693 -2.98881 D4 1.21077 -0.00028 0.00498 0.01207 0.01711 1.22788 D5 -2.88999 0.00021 0.00226 0.01956 0.02179 -2.86820 D6 -0.91731 0.00118 -0.00665 0.01696 0.01031 -0.90700 D7 -3.04592 -0.00077 0.00611 0.00802 0.01418 -3.03174 D8 -0.86349 -0.00028 0.00339 0.01551 0.01885 -0.84463 D9 1.10919 0.00069 -0.00552 0.01290 0.00738 1.11657 D10 0.87552 0.00037 -0.00540 0.00163 -0.00376 0.87176 D11 3.01599 -0.00010 -0.00528 -0.00764 -0.01291 3.00308 D12 -1.22057 -0.00011 -0.00494 -0.00692 -0.01185 -1.23241 D13 -1.17928 0.00088 -0.01239 0.00572 -0.00665 -1.18593 D14 0.96119 0.00042 -0.01227 -0.00355 -0.01580 0.94539 D15 3.00782 0.00040 -0.01192 -0.00283 -0.01474 2.99308 D16 3.04171 -0.00008 -0.00773 -0.00305 -0.01078 3.03093 D17 -1.10100 -0.00054 -0.00761 -0.01231 -0.01993 -1.12093 D18 0.94562 -0.00056 -0.00727 -0.01159 -0.01887 0.92676 D19 0.91829 0.00033 -0.00206 -0.02097 -0.02315 0.89514 D20 -1.24985 0.00100 0.00111 -0.02113 -0.02006 -1.26991 D21 3.09544 -0.00105 0.00656 -0.02702 -0.02036 3.07508 D22 -0.97350 0.00034 0.00206 0.02255 0.02462 -0.94889 D23 1.16868 0.00021 0.00381 0.01933 0.02311 1.19179 D24 -3.09465 0.00039 0.00349 0.01970 0.02319 -3.07146 D25 0.95849 -0.00001 -0.00075 -0.00721 -0.00797 0.95051 D26 -1.14826 -0.00021 -0.00264 -0.00997 -0.01261 -1.16087 D27 3.08867 0.00006 -0.00261 -0.00602 -0.00864 3.08003 D28 -1.16419 0.00010 0.00058 -0.00021 0.00038 -1.16382 D29 3.01225 -0.00009 -0.00132 -0.00297 -0.00426 3.00799 D30 0.96599 0.00017 -0.00129 0.00098 -0.00029 0.96569 D31 2.99885 0.00032 -0.00445 0.00094 -0.00353 2.99532 D32 0.89211 0.00012 -0.00634 -0.00182 -0.00817 0.88394 D33 -1.15415 0.00039 -0.00631 0.00213 -0.00420 -1.15836 D34 -0.92552 0.00004 0.00169 -0.00450 -0.00280 -0.92831 D35 -3.05379 0.00015 0.00146 0.00261 0.00407 -3.04972 D36 1.17055 0.00022 0.00153 0.00213 0.00367 1.17422 D37 1.17269 0.00003 0.00299 -0.00264 0.00036 1.17305 D38 -0.95558 0.00013 0.00277 0.00446 0.00723 -0.94835 D39 -3.01443 0.00021 0.00283 0.00399 0.00683 -3.00760 D40 -3.03668 -0.00017 0.00327 -0.00549 -0.00221 -3.03889 D41 1.11823 -0.00007 0.00305 0.00161 0.00466 1.12289 D42 -0.94062 0.00001 0.00311 0.00114 0.00426 -0.93636 Item Value Threshold Converged? Maximum Force 0.012671 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.072499 0.001800 NO RMS Displacement 0.010527 0.001200 NO Predicted change in Energy=-3.643218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023705 -0.006718 -0.031856 2 6 0 0.129402 -0.063144 1.493096 3 8 0 1.414493 0.032957 1.973990 4 6 0 2.196557 1.138115 1.484097 5 6 0 2.242333 1.171555 -0.041799 6 6 0 0.817325 1.170706 -0.616051 7 1 0 0.837694 1.100617 -1.708615 8 1 0 0.315896 2.113061 -0.364160 9 1 0 2.794784 0.295183 -0.403965 10 1 0 2.793969 2.062633 -0.364650 11 1 0 1.770783 2.066371 1.884401 12 1 0 3.185061 0.990489 1.921914 13 17 0 -0.973988 1.254042 2.228998 14 1 0 -0.302948 -0.980968 1.901690 15 1 0 0.443684 -0.949559 -0.414625 16 1 0 -1.026951 0.023864 -0.330867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529652 0.000000 3 O 2.441165 1.375483 0.000000 4 C 2.886181 2.390865 1.439789 0.000000 5 C 2.512117 2.888747 2.458684 1.526948 0.000000 6 C 1.535397 2.538528 2.891262 2.512760 1.536364 7 H 2.168015 3.479507 3.877393 3.470061 2.180898 8 H 2.165471 2.867063 3.316729 2.811309 2.168296 9 H 2.812203 3.291124 2.761998 2.152483 1.097448 10 H 3.473807 3.882019 3.389953 2.151627 1.096612 11 H 3.319943 2.717000 2.066335 1.096899 2.175615 12 H 3.847832 3.260533 2.013576 1.091154 2.185792 13 Cl 2.774233 1.869224 2.694610 3.258937 3.938025 14 H 2.189627 1.093744 1.995715 3.303396 3.858621 15 H 1.100838 2.126947 2.759220 3.322061 2.805933 16 H 1.092804 2.161380 3.357544 3.863503 3.476920 6 7 8 9 10 6 C 0.000000 7 H 1.094999 0.000000 8 H 1.096773 1.762065 0.000000 9 H 2.172985 2.486169 3.074271 0.000000 10 H 2.183085 2.561002 2.478586 1.767887 0.000000 11 H 2.821977 3.835766 2.678601 3.069576 2.470861 12 H 3.475617 4.324696 3.836457 2.458755 2.555547 13 Cl 3.363042 4.337110 3.020957 4.696333 4.645248 14 H 3.496246 4.320690 3.884593 4.067008 4.898031 15 H 2.162338 2.456191 3.065700 2.660295 3.820948 16 H 2.190418 2.556264 2.483765 3.832051 4.330953 11 12 13 14 15 11 H 0.000000 12 H 1.777388 0.000000 13 Cl 2.883122 4.178689 0.000000 14 H 3.686047 4.006652 2.356416 0.000000 15 H 4.017779 4.091253 3.722149 2.433878 0.000000 16 H 4.111759 4.873441 2.840608 2.553072 1.765597 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.198556 1.285134 0.689835 2 6 0 0.624538 0.002385 0.819860 3 8 0 -0.123087 -1.152094 0.806067 4 6 0 -1.055213 -1.293937 -0.282058 5 6 0 -2.000342 -0.098822 -0.382066 6 6 0 -1.196877 1.207465 -0.474111 7 1 0 -1.862600 2.076584 -0.452468 8 1 0 -0.654383 1.242324 -1.426684 9 1 0 -2.650182 -0.079701 0.502093 10 1 0 -2.645544 -0.224249 -1.259869 11 1 0 -0.485050 -1.422148 -1.210315 12 1 0 -1.587450 -2.222239 -0.068529 13 17 0 1.934669 -0.018071 -0.513233 14 1 0 1.225193 -0.010043 1.733826 15 1 0 -0.753469 1.403649 1.633164 16 1 0 0.467509 2.146444 0.596437 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4027553 1.7590534 1.5052983 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 393.2688329160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.32D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004467 0.001914 0.004556 Ang= -0.76 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=34154197. 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) = -731.374646554 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0054 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 0.001860370 0.000445422 -0.001547388 2 6 -0.000829221 -0.005400631 -0.002202315 3 8 0.000627766 -0.002220685 0.000576619 4 6 -0.002628130 -0.000382515 -0.000636073 5 6 -0.000246293 0.000741027 0.000241019 6 6 -0.000233999 -0.000382712 0.001148362 7 1 0.000166474 -0.000004538 -0.000592852 8 1 -0.000098540 0.000039386 0.000174380 9 1 0.000102116 -0.000319477 -0.000307805 10 1 0.000431142 0.000043900 -0.000265609 11 1 0.000086628 0.000958039 -0.000001704 12 1 0.000831609 0.000019464 0.000339734 13 17 -0.002308216 0.004634152 0.001928364 14 1 0.002964483 0.001393776 -0.000712019 15 1 -0.000039557 0.000284472 0.001545372 16 1 -0.000686632 0.000150921 0.000311916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400631 RMS 0.001468440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005394517 RMS 0.000785929 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.34D-04 DEPred=-3.64D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0659D-01 Trust test= 1.19D+00 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.00687 0.00930 0.02453 0.02770 Eigenvalues --- 0.04118 0.04341 0.04725 0.05075 0.05194 Eigenvalues --- 0.05758 0.06137 0.06997 0.07735 0.07926 Eigenvalues --- 0.07992 0.08547 0.09252 0.10967 0.11802 Eigenvalues --- 0.12072 0.12951 0.14684 0.17187 0.17478 Eigenvalues --- 0.20085 0.23725 0.26976 0.29385 0.29697 Eigenvalues --- 0.29941 0.32327 0.32748 0.32780 0.32798 Eigenvalues --- 0.32842 0.32911 0.32935 0.32948 0.34486 Eigenvalues --- 0.37474 0.40122 RFO step: Lambda=-2.48325399D-04 EMin= 6.43065898D-03 Quartic linear search produced a step of 0.29540. Iteration 1 RMS(Cart)= 0.00703420 RMS(Int)= 0.00004770 Iteration 2 RMS(Cart)= 0.00005856 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89062 -0.00066 0.00058 -0.00165 -0.00108 2.88955 R2 2.90148 -0.00074 0.00054 -0.00067 -0.00012 2.90136 R3 2.08028 -0.00080 -0.00057 -0.00120 -0.00177 2.07852 R4 2.06510 0.00058 0.00004 0.00069 0.00072 2.06582 R5 2.59929 -0.00028 0.00246 -0.00842 -0.00596 2.59333 R6 3.53232 0.00539 0.01425 0.02322 0.03747 3.56979 R7 2.06688 -0.00261 -0.00087 -0.00204 -0.00291 2.06397 R8 2.72081 0.00038 0.00082 0.00073 0.00154 2.72234 R9 2.88551 -0.00003 -0.00113 -0.00048 -0.00161 2.88390 R10 2.07284 0.00078 -0.00074 0.00118 0.00044 2.07328 R11 2.06198 0.00089 -0.00023 0.00125 0.00102 2.06300 R12 2.90331 -0.00056 -0.00003 -0.00080 -0.00083 2.90247 R13 2.07388 0.00041 -0.00020 0.00064 0.00044 2.07431 R14 2.07230 0.00033 -0.00002 0.00060 0.00058 2.07288 R15 2.06925 0.00060 -0.00019 0.00111 0.00093 2.07018 R16 2.07260 0.00011 -0.00028 -0.00051 -0.00079 2.07181 A1 1.95184 0.00023 -0.00015 0.00200 0.00183 1.95367 A2 1.86365 -0.00097 0.00042 -0.00520 -0.00478 1.85887 A3 1.91797 -0.00021 -0.00221 -0.00314 -0.00533 1.91264 A4 1.90424 0.00075 0.00067 0.00311 0.00379 1.90803 A5 1.95129 -0.00010 0.00124 0.00054 0.00178 1.95307 A6 1.87090 0.00029 0.00003 0.00252 0.00252 1.87343 A7 1.99383 0.00039 0.00236 -0.00111 0.00121 1.99504 A8 1.90255 -0.00009 -0.00292 -0.00214 -0.00508 1.89747 A9 1.95634 0.00056 -0.00108 0.01009 0.00901 1.96535 A10 1.94403 -0.00061 0.00147 -0.00694 -0.00547 1.93855 A11 1.87270 -0.00128 0.00079 -0.00391 -0.00313 1.86957 A12 1.78331 0.00107 -0.00089 0.00467 0.00377 1.78708 A13 2.02879 -0.00119 0.00188 -0.00595 -0.00411 2.02469 A14 1.95316 0.00055 0.00032 -0.00080 -0.00051 1.95264 A15 1.89079 0.00042 -0.00260 0.00396 0.00137 1.89216 A16 1.82524 -0.00036 0.00105 -0.00086 0.00020 1.82544 A17 1.93670 -0.00034 0.00091 0.00037 0.00128 1.93798 A18 1.95710 -0.00029 -0.00034 -0.00143 -0.00178 1.95533 A19 1.89622 0.00003 0.00058 -0.00113 -0.00055 1.89567 A20 1.92378 -0.00039 0.00240 -0.00072 0.00166 1.92544 A21 1.90433 0.00009 -0.00058 0.00056 -0.00002 1.90431 A22 1.90401 0.00032 -0.00094 0.00192 0.00098 1.90499 A23 1.92103 0.00008 0.00020 -0.00205 -0.00186 1.91918 A24 1.93583 0.00009 -0.00090 0.00174 0.00084 1.93668 A25 1.87392 -0.00017 -0.00026 -0.00143 -0.00169 1.87222 A26 1.91519 0.00010 -0.00015 0.00032 0.00016 1.91535 A27 1.91789 0.00020 -0.00060 0.00220 0.00159 1.91948 A28 1.91260 -0.00024 0.00082 -0.00222 -0.00140 1.91120 A29 1.93448 -0.00019 -0.00176 -0.00086 -0.00262 1.93187 A30 1.91530 0.00007 0.00160 -0.00008 0.00153 1.91683 A31 1.86780 0.00007 0.00015 0.00060 0.00076 1.86856 D1 -0.85393 -0.00043 0.00406 -0.00428 -0.00022 -0.85415 D2 1.33317 -0.00101 0.00544 -0.01599 -0.01056 1.32261 D3 -2.98881 0.00054 0.00205 -0.00616 -0.00411 -2.99292 D4 1.22788 0.00000 0.00505 -0.00261 0.00244 1.23032 D5 -2.86820 -0.00058 0.00644 -0.01433 -0.00791 -2.87611 D6 -0.90700 0.00097 0.00305 -0.00450 -0.00146 -0.90846 D7 -3.03174 -0.00030 0.00419 -0.00409 0.00011 -3.03163 D8 -0.84463 -0.00088 0.00557 -0.01581 -0.01024 -0.85487 D9 1.11657 0.00067 0.00218 -0.00597 -0.00379 1.11278 D10 0.87176 -0.00008 -0.00111 -0.00727 -0.00839 0.86337 D11 3.00308 -0.00013 -0.00381 -0.00670 -0.01051 2.99257 D12 -1.23241 -0.00007 -0.00350 -0.00599 -0.00949 -1.24190 D13 -1.18593 0.00051 -0.00196 -0.00404 -0.00601 -1.19194 D14 0.94539 0.00046 -0.00467 -0.00347 -0.00813 0.93726 D15 2.99308 0.00052 -0.00435 -0.00276 -0.00711 2.98598 D16 3.03093 -0.00027 -0.00319 -0.00949 -0.01268 3.01824 D17 -1.12093 -0.00031 -0.00589 -0.00891 -0.01481 -1.13574 D18 0.92676 -0.00025 -0.00557 -0.00820 -0.01378 0.91297 D19 0.89514 0.00015 -0.00684 0.01332 0.00647 0.90161 D20 -1.26991 0.00045 -0.00593 0.02267 0.01673 -1.25318 D21 3.07508 0.00016 -0.00602 0.02264 0.01661 3.09169 D22 -0.94889 -0.00035 0.00727 -0.01438 -0.00712 -0.95600 D23 1.19179 -0.00012 0.00683 -0.01171 -0.00489 1.18690 D24 -3.07146 -0.00008 0.00685 -0.01165 -0.00481 -3.07626 D25 0.95051 0.00041 -0.00235 0.00377 0.00141 0.95192 D26 -1.16087 0.00050 -0.00373 0.00640 0.00268 -1.15819 D27 3.08003 0.00047 -0.00255 0.00672 0.00416 3.08419 D28 -1.16382 -0.00028 0.00011 -0.00100 -0.00090 -1.16471 D29 3.00799 -0.00019 -0.00126 0.00163 0.00037 3.00836 D30 0.96569 -0.00021 -0.00009 0.00195 0.00186 0.96755 D31 2.99532 0.00013 -0.00104 0.00120 0.00015 2.99546 D32 0.88394 0.00022 -0.00241 0.00383 0.00141 0.88535 D33 -1.15836 0.00019 -0.00124 0.00415 0.00290 -1.15545 D34 -0.92831 0.00031 -0.00083 0.00779 0.00696 -0.92135 D35 -3.04972 0.00012 0.00120 0.00538 0.00658 -3.04314 D36 1.17422 0.00011 0.00109 0.00521 0.00629 1.18051 D37 1.17305 0.00022 0.00011 0.00670 0.00681 1.17986 D38 -0.94835 0.00003 0.00214 0.00429 0.00642 -0.94193 D39 -3.00760 0.00002 0.00202 0.00412 0.00614 -3.00146 D40 -3.03889 0.00012 -0.00065 0.00471 0.00406 -3.03484 D41 1.12289 -0.00008 0.00138 0.00230 0.00367 1.12656 D42 -0.93636 -0.00009 0.00126 0.00213 0.00339 -0.93297 Item Value Threshold Converged? Maximum Force 0.005395 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.040707 0.001800 NO RMS Displacement 0.007059 0.001200 NO Predicted change in Energy=-1.476796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024618 -0.007910 -0.033935 2 6 0 0.133578 -0.069560 1.490014 3 8 0 1.416369 0.022541 1.968816 4 6 0 2.192909 1.135190 1.484736 5 6 0 2.240586 1.174802 -0.040101 6 6 0 0.817751 1.169566 -0.618525 7 1 0 0.844484 1.097069 -1.711286 8 1 0 0.312202 2.110350 -0.370855 9 1 0 2.796661 0.301589 -0.405035 10 1 0 2.790895 2.068219 -0.359782 11 1 0 1.763124 2.059931 1.889506 12 1 0 3.182785 0.990534 1.921787 13 17 0 -0.966244 1.275583 2.231292 14 1 0 -0.299861 -0.981999 1.905348 15 1 0 0.440526 -0.951991 -0.415401 16 1 0 -1.028588 0.025289 -0.324984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529083 0.000000 3 O 2.439039 1.372329 0.000000 4 C 2.883492 2.385853 1.440602 0.000000 5 C 2.511844 2.886030 2.458208 1.526096 0.000000 6 C 1.535335 2.539579 2.892808 2.513155 1.535923 7 H 2.169485 3.480623 3.876185 3.469043 2.178991 8 H 2.164080 2.871715 3.324483 2.816241 2.168712 9 H 2.813846 3.289525 2.760116 2.151893 1.097679 10 H 3.474015 3.879843 3.390647 2.151831 1.096918 11 H 3.316322 2.711041 2.068208 1.097132 2.175961 12 H 3.846526 3.256976 2.014807 1.091693 2.184193 13 Cl 2.785752 1.889051 2.704784 3.249201 3.931049 14 H 2.194300 1.092207 1.989616 3.297469 3.858812 15 H 1.099903 2.122147 2.754355 3.322303 2.811462 16 H 1.093185 2.157277 3.352513 3.858110 3.477073 6 7 8 9 10 6 C 0.000000 7 H 1.095490 0.000000 8 H 1.096355 1.762617 0.000000 9 H 2.171416 2.479935 3.073324 0.000000 10 H 2.183534 2.560900 2.479076 1.767220 0.000000 11 H 2.824305 3.838842 2.686438 3.069998 2.472990 12 H 3.475431 4.321831 3.840630 2.457202 2.553535 13 Cl 3.363828 4.342180 3.017023 4.696631 4.632282 14 H 3.499746 4.325747 3.888230 4.071107 4.897695 15 H 2.164385 2.457875 3.065352 2.668884 3.827401 16 H 2.191918 2.564946 2.479375 3.836050 4.331654 11 12 13 14 15 11 H 0.000000 12 H 1.777664 0.000000 13 Cl 2.860327 4.170310 0.000000 14 H 3.675526 4.002496 2.376338 0.000000 15 H 4.016658 4.093390 3.734445 2.436175 0.000000 16 H 4.103339 4.869840 2.846343 2.553439 1.766791 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.209260 1.286343 0.693487 2 6 0 0.615579 0.006520 0.834148 3 8 0 -0.126025 -1.148065 0.818537 4 6 0 -1.041975 -1.295614 -0.283552 5 6 0 -1.992762 -0.107181 -0.395811 6 6 0 -1.198889 1.205125 -0.477534 7 1 0 -1.873932 2.067690 -0.457612 8 1 0 -0.649125 1.248749 -1.425085 9 1 0 -2.653427 -0.091508 0.480646 10 1 0 -2.628271 -0.237138 -1.280384 11 1 0 -0.458848 -1.421829 -1.204275 12 1 0 -1.573003 -2.226819 -0.077004 13 17 0 1.935345 -0.015669 -0.517236 14 1 0 1.214759 -0.008571 1.747204 15 1 0 -0.767253 1.403442 1.634082 16 1 0 0.460286 2.145717 0.602711 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3809961 1.7570748 1.5090021 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9347752730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.31D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000744 0.001579 -0.001618 Ang= 0.27 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=34154197. 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) = -731.374826741 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0054 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 0.000456495 0.000592284 -0.000545836 2 6 -0.001498211 -0.001795034 -0.001132505 3 8 0.001221144 -0.000836546 0.000743814 4 6 -0.001254522 -0.000440634 -0.000163274 5 6 0.000091735 0.000537910 -0.000277573 6 6 -0.000262359 -0.000499911 0.000854551 7 1 -0.000125414 -0.000067400 -0.000264252 8 1 -0.000093959 0.000206041 0.000220129 9 1 0.000114344 -0.000246954 -0.000138716 10 1 0.000209314 -0.000024409 -0.000113994 11 1 -0.000070237 0.000442020 -0.000016538 12 1 0.000480487 0.000007647 0.000289290 13 17 -0.000435145 0.000963544 0.000405925 14 1 0.001303583 0.001202736 -0.000615074 15 1 0.000150171 -0.000115286 0.000924085 16 1 -0.000287426 0.000073991 -0.000170032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795034 RMS 0.000649334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759559 RMS 0.000335771 Search for a local minimum. Step number 11 out of a maximum of 99 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 7 8 9 10 11 DE= -1.80D-04 DEPred=-1.48D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 2.4000D+00 1.9206D-01 Trust test= 1.22D+00 RLast= 6.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00646 0.00709 0.00925 0.02540 0.02750 Eigenvalues --- 0.04090 0.04246 0.04732 0.05054 0.05178 Eigenvalues --- 0.05754 0.06140 0.07041 0.07689 0.07922 Eigenvalues --- 0.08008 0.08312 0.08975 0.10700 0.11796 Eigenvalues --- 0.12131 0.12884 0.14708 0.15578 0.17497 Eigenvalues --- 0.19909 0.23437 0.27105 0.29209 0.29633 Eigenvalues --- 0.29909 0.31718 0.32744 0.32783 0.32804 Eigenvalues --- 0.32858 0.32910 0.32932 0.32954 0.34213 Eigenvalues --- 0.36173 0.37770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.24603125D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25408 -0.25408 Iteration 1 RMS(Cart)= 0.00337310 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88955 -0.00071 -0.00027 -0.00180 -0.00207 2.88747 R2 2.90136 -0.00071 -0.00003 -0.00241 -0.00244 2.89892 R3 2.07852 -0.00017 -0.00045 -0.00007 -0.00052 2.07799 R4 2.06582 0.00032 0.00018 0.00071 0.00090 2.06672 R5 2.59333 0.00080 -0.00151 0.00483 0.00331 2.59664 R6 3.56979 0.00111 0.00952 -0.00252 0.00700 3.57679 R7 2.06397 -0.00176 -0.00074 -0.00398 -0.00472 2.05925 R8 2.72234 0.00000 0.00039 -0.00093 -0.00053 2.72181 R9 2.88390 0.00025 -0.00041 0.00120 0.00079 2.88469 R10 2.07328 0.00039 0.00011 0.00079 0.00090 2.07418 R11 2.06300 0.00055 0.00026 0.00123 0.00149 2.06449 R12 2.90247 0.00001 -0.00021 0.00018 -0.00004 2.90244 R13 2.07431 0.00031 0.00011 0.00077 0.00088 2.07519 R14 2.07288 0.00012 0.00015 0.00012 0.00027 2.07315 R15 2.07018 0.00027 0.00024 0.00050 0.00074 2.07091 R16 2.07181 0.00026 -0.00020 0.00077 0.00057 2.07238 A1 1.95367 0.00000 0.00047 -0.00128 -0.00082 1.95285 A2 1.85887 -0.00058 -0.00121 -0.00633 -0.00754 1.85132 A3 1.91264 0.00011 -0.00136 0.00284 0.00148 1.91412 A4 1.90803 0.00047 0.00096 0.00244 0.00339 1.91142 A5 1.95307 -0.00013 0.00045 0.00035 0.00080 1.95387 A6 1.87343 0.00012 0.00064 0.00179 0.00242 1.87585 A7 1.99504 0.00037 0.00031 -0.00064 -0.00034 1.99470 A8 1.89747 -0.00003 -0.00129 0.00220 0.00091 1.89838 A9 1.96535 0.00006 0.00229 -0.00069 0.00159 1.96694 A10 1.93855 -0.00024 -0.00139 0.00069 -0.00070 1.93785 A11 1.86957 -0.00049 -0.00080 -0.00332 -0.00412 1.86545 A12 1.78708 0.00031 0.00096 0.00200 0.00296 1.79004 A13 2.02469 -0.00076 -0.00104 -0.00307 -0.00411 2.02057 A14 1.95264 0.00023 -0.00013 0.00056 0.00042 1.95307 A15 1.89216 0.00019 0.00035 0.00063 0.00098 1.89314 A16 1.82544 -0.00019 0.00005 0.00000 0.00005 1.82549 A17 1.93798 -0.00022 0.00033 -0.00147 -0.00115 1.93684 A18 1.95533 -0.00001 -0.00045 0.00093 0.00048 1.95580 A19 1.89567 0.00001 -0.00014 -0.00057 -0.00071 1.89495 A20 1.92544 -0.00028 0.00042 -0.00259 -0.00217 1.92327 A21 1.90431 0.00002 -0.00001 0.00048 0.00048 1.90478 A22 1.90499 0.00020 0.00025 0.00114 0.00139 1.90639 A23 1.91918 0.00010 -0.00047 0.00001 -0.00047 1.91871 A24 1.93668 0.00006 0.00021 0.00132 0.00154 1.93821 A25 1.87222 -0.00010 -0.00043 -0.00028 -0.00072 1.87151 A26 1.91535 0.00029 0.00004 -0.00032 -0.00029 1.91506 A27 1.91948 -0.00010 0.00040 -0.00138 -0.00097 1.91851 A28 1.91120 -0.00017 -0.00036 -0.00005 -0.00040 1.91080 A29 1.93187 -0.00011 -0.00066 0.00125 0.00059 1.93246 A30 1.91683 0.00000 0.00039 0.00002 0.00041 1.91724 A31 1.86856 0.00009 0.00019 0.00049 0.00068 1.86923 D1 -0.85415 -0.00019 -0.00005 -0.00489 -0.00495 -0.85910 D2 1.32261 -0.00026 -0.00268 -0.00272 -0.00540 1.31721 D3 -2.99292 0.00012 -0.00105 0.00064 -0.00041 -2.99333 D4 1.23032 0.00001 0.00062 -0.00664 -0.00601 1.22430 D5 -2.87611 -0.00006 -0.00201 -0.00446 -0.00647 -2.88258 D6 -0.90846 0.00032 -0.00037 -0.00110 -0.00147 -0.90993 D7 -3.03163 -0.00010 0.00003 -0.00652 -0.00649 -3.03813 D8 -0.85487 -0.00017 -0.00260 -0.00435 -0.00695 -0.86182 D9 1.11278 0.00021 -0.00096 -0.00099 -0.00195 1.11083 D10 0.86337 -0.00001 -0.00213 0.00592 0.00379 0.86716 D11 2.99257 -0.00002 -0.00267 0.00638 0.00370 2.99627 D12 -1.24190 -0.00008 -0.00241 0.00613 0.00372 -1.23818 D13 -1.19194 0.00042 -0.00153 0.01298 0.01146 -1.18048 D14 0.93726 0.00041 -0.00207 0.01343 0.01137 0.94864 D15 2.98598 0.00035 -0.00181 0.01319 0.01139 2.99736 D16 3.01824 0.00004 -0.00322 0.00895 0.00572 3.02397 D17 -1.13574 0.00003 -0.00376 0.00940 0.00564 -1.13011 D18 0.91297 -0.00003 -0.00350 0.00915 0.00565 0.91862 D19 0.90161 0.00011 0.00164 0.00245 0.00409 0.90570 D20 -1.25318 0.00005 0.00425 -0.00056 0.00369 -1.24948 D21 3.09169 0.00007 0.00422 -0.00147 0.00275 3.09443 D22 -0.95600 -0.00007 -0.00181 -0.00190 -0.00371 -0.95972 D23 1.18690 -0.00007 -0.00124 -0.00296 -0.00420 1.18270 D24 -3.07626 -0.00007 -0.00122 -0.00333 -0.00455 -3.08082 D25 0.95192 0.00018 0.00036 0.00321 0.00357 0.95549 D26 -1.15819 0.00021 0.00068 0.00452 0.00520 -1.15299 D27 3.08419 0.00020 0.00106 0.00394 0.00500 3.08919 D28 -1.16471 -0.00007 -0.00023 0.00305 0.00283 -1.16189 D29 3.00836 -0.00003 0.00009 0.00436 0.00446 3.01281 D30 0.96755 -0.00004 0.00047 0.00378 0.00426 0.97181 D31 2.99546 0.00008 0.00004 0.00419 0.00423 2.99969 D32 0.88535 0.00011 0.00036 0.00550 0.00586 0.89121 D33 -1.15545 0.00010 0.00074 0.00492 0.00566 -1.14980 D34 -0.92135 0.00012 0.00177 -0.00411 -0.00234 -0.92369 D35 -3.04314 0.00013 0.00167 -0.00299 -0.00131 -3.04445 D36 1.18051 0.00009 0.00160 -0.00436 -0.00276 1.17776 D37 1.17986 0.00003 0.00173 -0.00516 -0.00343 1.17643 D38 -0.94193 0.00004 0.00163 -0.00404 -0.00240 -0.94433 D39 -3.00146 0.00000 0.00156 -0.00541 -0.00385 -3.00531 D40 -3.03484 0.00001 0.00103 -0.00469 -0.00366 -3.03849 D41 1.12656 0.00002 0.00093 -0.00356 -0.00263 1.12393 D42 -0.93297 -0.00002 0.00086 -0.00493 -0.00407 -0.93705 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.012785 0.001800 NO RMS Displacement 0.003375 0.001200 NO Predicted change in Energy=-2.990945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025499 -0.007660 -0.035177 2 6 0 0.133136 -0.069376 1.487763 3 8 0 1.417680 0.018899 1.967616 4 6 0 2.191403 1.133557 1.484490 5 6 0 2.240359 1.174314 -0.040693 6 6 0 0.816750 1.170681 -0.617170 7 1 0 0.841328 1.100306 -1.710512 8 1 0 0.310838 2.110655 -0.365852 9 1 0 2.794681 0.299796 -0.406569 10 1 0 2.792832 2.066445 -0.360726 11 1 0 1.759132 2.058029 1.888518 12 1 0 3.181860 0.991840 1.923150 13 17 0 -0.964008 1.282021 2.231086 14 1 0 -0.298005 -0.979859 1.903215 15 1 0 0.445869 -0.952644 -0.408636 16 1 0 -1.027556 0.022201 -0.328907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527986 0.000000 3 O 2.439273 1.374083 0.000000 4 C 2.881476 2.384014 1.440320 0.000000 5 C 2.510517 2.885018 2.458677 1.526513 0.000000 6 C 1.534041 2.536891 2.892895 2.511579 1.535904 7 H 2.167928 3.478312 3.876886 3.468695 2.179692 8 H 2.162874 2.867055 3.323495 2.813363 2.169219 9 H 2.810842 3.287644 2.758948 2.152953 1.098144 10 H 3.473619 3.879771 3.391853 2.153328 1.097062 11 H 3.312576 2.707456 2.069033 1.097610 2.175865 12 H 3.846643 3.257370 2.015174 1.092479 2.185498 13 Cl 2.788968 1.892756 2.708751 3.245931 3.929446 14 H 2.192530 1.089708 1.986263 3.292265 3.855195 15 H 1.099626 2.115253 2.744975 3.314069 2.807050 16 H 1.093660 2.157749 3.354580 3.858136 3.477024 6 7 8 9 10 6 C 0.000000 7 H 1.095880 0.000000 8 H 1.096658 1.763614 0.000000 9 H 2.171406 2.481263 3.074141 0.000000 10 H 2.184733 2.561975 2.482393 1.767244 0.000000 11 H 2.820274 3.835703 2.680021 3.071022 2.475421 12 H 3.475480 4.323581 3.838495 2.460981 2.553861 13 Cl 3.360961 4.339176 3.009311 4.695714 4.631053 14 H 3.495689 4.322521 3.882092 4.066611 4.894760 15 H 2.165537 2.462899 3.066573 2.661866 3.824321 16 H 2.191704 2.562005 2.480787 3.833091 4.333048 11 12 13 14 15 11 H 0.000000 12 H 1.778234 0.000000 13 Cl 2.852197 4.167403 0.000000 14 H 3.668895 3.999682 2.380580 0.000000 15 H 4.008208 4.087040 3.734918 2.428733 0.000000 16 H 4.102097 4.871462 2.853900 2.553182 1.768519 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.212733 1.285778 0.695540 2 6 0 0.613084 0.007940 0.836603 3 8 0 -0.128444 -1.148784 0.821470 4 6 0 -1.038606 -1.294704 -0.285252 5 6 0 -1.991157 -0.107340 -0.399508 6 6 0 -1.196204 1.204429 -0.478961 7 1 0 -1.870520 2.068118 -0.461871 8 1 0 -0.641539 1.247047 -1.424047 9 1 0 -2.653262 -0.091409 0.476439 10 1 0 -2.626221 -0.237490 -1.284550 11 1 0 -0.451457 -1.417193 -1.204491 12 1 0 -1.569024 -2.228367 -0.084154 13 17 0 1.935438 -0.015161 -0.517418 14 1 0 1.208132 -0.009541 1.749332 15 1 0 -0.772023 1.392227 1.636306 16 1 0 0.454725 2.147996 0.610848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3766042 1.7573148 1.5106597 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9088816100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.30D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 0.000676 -0.000184 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=34154197. 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) = -731.374861336 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0054 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 0.000069850 0.000325838 0.000119907 2 6 -0.000284178 -0.000279647 -0.000157778 3 8 -0.000038678 -0.000155284 -0.000036600 4 6 -0.000186915 -0.000100438 0.000094373 5 6 0.000123547 0.000215003 -0.000179446 6 6 0.000000060 -0.000242653 0.000016554 7 1 -0.000066012 0.000080846 -0.000055350 8 1 0.000017616 0.000035329 0.000091344 9 1 -0.000008018 -0.000035325 0.000009932 10 1 0.000028628 -0.000025734 0.000012440 11 1 0.000013640 0.000108765 -0.000056751 12 1 0.000075364 0.000056919 0.000027537 13 17 0.000064038 0.000005595 0.000036568 14 1 0.000087437 0.000110860 -0.000012980 15 1 0.000085993 -0.000078474 0.000133831 16 1 0.000017629 -0.000021598 -0.000043581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325838 RMS 0.000116774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185845 RMS 0.000058308 Search for a local minimum. Step number 12 out of a maximum of 99 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 7 8 9 10 11 12 DE= -3.46D-05 DEPred=-2.99D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 2.4000D+00 1.1083D-01 Trust test= 1.16D+00 RLast= 3.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00637 0.00690 0.00914 0.02472 0.02784 Eigenvalues --- 0.04050 0.04278 0.04731 0.05062 0.05244 Eigenvalues --- 0.05754 0.06142 0.07114 0.07540 0.07929 Eigenvalues --- 0.07994 0.08260 0.08846 0.10838 0.11819 Eigenvalues --- 0.12078 0.12675 0.14372 0.15314 0.17586 Eigenvalues --- 0.19986 0.23899 0.26635 0.29024 0.29453 Eigenvalues --- 0.29987 0.32088 0.32750 0.32782 0.32803 Eigenvalues --- 0.32888 0.32918 0.32935 0.32962 0.35010 Eigenvalues --- 0.35618 0.37899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-9.10180699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18331 -0.20735 0.02404 Iteration 1 RMS(Cart)= 0.00149404 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88747 -0.00019 -0.00035 -0.00042 -0.00077 2.88670 R2 2.89892 -0.00008 -0.00045 0.00006 -0.00038 2.89853 R3 2.07799 0.00005 -0.00005 0.00021 0.00016 2.07815 R4 2.06672 -0.00001 0.00015 -0.00017 -0.00002 2.06670 R5 2.59664 -0.00003 0.00075 -0.00029 0.00046 2.59710 R6 3.57679 -0.00001 0.00038 -0.00079 -0.00041 3.57639 R7 2.05925 -0.00014 -0.00080 0.00022 -0.00058 2.05867 R8 2.72181 0.00016 -0.00013 0.00042 0.00028 2.72209 R9 2.88469 0.00008 0.00018 0.00017 0.00035 2.88504 R10 2.07418 0.00007 0.00015 0.00001 0.00017 2.07435 R11 2.06449 0.00007 0.00025 -0.00003 0.00022 2.06470 R12 2.90244 -0.00001 0.00001 -0.00007 -0.00005 2.90238 R13 2.07519 0.00003 0.00015 -0.00006 0.00009 2.07528 R14 2.07315 -0.00001 0.00004 -0.00011 -0.00008 2.07307 R15 2.07091 0.00005 0.00011 0.00005 0.00016 2.07107 R16 2.07238 0.00004 0.00012 0.00000 0.00012 2.07250 A1 1.95285 0.00014 -0.00020 0.00076 0.00056 1.95341 A2 1.85132 -0.00012 -0.00127 -0.00071 -0.00197 1.84935 A3 1.91412 -0.00004 0.00040 0.00010 0.00050 1.91462 A4 1.91142 0.00002 0.00053 -0.00029 0.00024 1.91166 A5 1.95387 -0.00005 0.00010 0.00014 0.00025 1.95412 A6 1.87585 0.00004 0.00038 -0.00009 0.00030 1.87614 A7 1.99470 -0.00006 -0.00009 -0.00134 -0.00143 1.99327 A8 1.89838 0.00008 0.00029 0.00055 0.00084 1.89921 A9 1.96694 0.00008 0.00008 0.00058 0.00066 1.96760 A10 1.93785 -0.00009 0.00000 -0.00030 -0.00030 1.93755 A11 1.86545 0.00000 -0.00068 0.00040 -0.00028 1.86517 A12 1.79004 -0.00001 0.00045 0.00028 0.00073 1.79077 A13 2.02057 -0.00002 -0.00066 0.00026 -0.00040 2.02017 A14 1.95307 0.00003 0.00009 0.00002 0.00011 1.95318 A15 1.89314 0.00008 0.00015 0.00054 0.00069 1.89383 A16 1.82549 0.00001 0.00000 0.00064 0.00065 1.82614 A17 1.93684 -0.00007 -0.00024 -0.00083 -0.00107 1.93576 A18 1.95580 -0.00004 0.00013 -0.00004 0.00009 1.95589 A19 1.89495 0.00001 -0.00012 -0.00024 -0.00036 1.89459 A20 1.92327 -0.00012 -0.00044 -0.00107 -0.00150 1.92176 A21 1.90478 0.00001 0.00009 -0.00001 0.00008 1.90486 A22 1.90639 0.00005 0.00023 0.00014 0.00038 1.90676 A23 1.91871 0.00003 -0.00004 0.00017 0.00013 1.91884 A24 1.93821 0.00005 0.00026 0.00047 0.00073 1.93895 A25 1.87151 -0.00002 -0.00009 0.00032 0.00023 1.87174 A26 1.91506 0.00004 -0.00006 -0.00005 -0.00011 1.91495 A27 1.91851 0.00002 -0.00022 0.00077 0.00055 1.91906 A28 1.91080 -0.00004 -0.00004 -0.00045 -0.00049 1.91032 A29 1.93246 -0.00001 0.00017 0.00082 0.00099 1.93345 A30 1.91724 -0.00001 0.00004 -0.00086 -0.00082 1.91641 A31 1.86923 0.00000 0.00011 -0.00025 -0.00014 1.86909 D1 -0.85910 0.00003 -0.00090 -0.00032 -0.00123 -0.86032 D2 1.31721 -0.00006 -0.00074 -0.00127 -0.00200 1.31520 D3 -2.99333 0.00002 0.00002 -0.00028 -0.00026 -2.99359 D4 1.22430 0.00006 -0.00116 -0.00069 -0.00185 1.22245 D5 -2.88258 -0.00003 -0.00100 -0.00164 -0.00263 -2.88521 D6 -0.90993 0.00004 -0.00023 -0.00065 -0.00088 -0.91081 D7 -3.03813 0.00002 -0.00119 -0.00112 -0.00232 -3.04044 D8 -0.86182 -0.00007 -0.00103 -0.00207 -0.00310 -0.86492 D9 1.11083 0.00001 -0.00027 -0.00108 -0.00135 1.10948 D10 0.86716 0.00001 0.00090 0.00091 0.00181 0.86897 D11 2.99627 0.00004 0.00093 0.00240 0.00333 2.99960 D12 -1.23818 0.00003 0.00091 0.00229 0.00319 -1.23499 D13 -1.18048 0.00006 0.00225 0.00151 0.00376 -1.17672 D14 0.94864 0.00009 0.00228 0.00300 0.00528 0.95392 D15 2.99736 0.00008 0.00226 0.00288 0.00514 3.00251 D16 3.02397 0.00003 0.00135 0.00172 0.00307 3.02704 D17 -1.13011 0.00006 0.00139 0.00321 0.00460 -1.12551 D18 0.91862 0.00005 0.00137 0.00309 0.00446 0.92308 D19 0.90570 -0.00004 0.00059 0.00052 0.00111 0.90681 D20 -1.24948 -0.00003 0.00028 0.00105 0.00132 -1.24816 D21 3.09443 0.00003 0.00010 0.00065 0.00076 3.09519 D22 -0.95972 -0.00007 -0.00051 -0.00155 -0.00206 -0.96177 D23 1.18270 -0.00010 -0.00065 -0.00220 -0.00286 1.17984 D24 -3.08082 -0.00004 -0.00072 -0.00192 -0.00263 -3.08345 D25 0.95549 0.00001 0.00062 0.00070 0.00132 0.95681 D26 -1.15299 0.00005 0.00089 0.00116 0.00205 -1.15095 D27 3.08919 0.00003 0.00082 0.00069 0.00151 3.09070 D28 -1.16189 -0.00006 0.00054 0.00057 0.00111 -1.16078 D29 3.01281 -0.00002 0.00081 0.00103 0.00184 3.01465 D30 0.97181 -0.00003 0.00074 0.00056 0.00130 0.97311 D31 2.99969 0.00002 0.00077 0.00150 0.00227 3.00196 D32 0.89121 0.00005 0.00104 0.00196 0.00300 0.89420 D33 -1.14980 0.00004 0.00097 0.00149 0.00246 -1.14734 D34 -0.92369 0.00006 -0.00060 -0.00027 -0.00086 -0.92455 D35 -3.04445 0.00002 -0.00040 -0.00173 -0.00213 -3.04658 D36 1.17776 0.00003 -0.00066 -0.00139 -0.00205 1.17571 D37 1.17643 0.00001 -0.00079 -0.00085 -0.00164 1.17479 D38 -0.94433 -0.00004 -0.00060 -0.00231 -0.00291 -0.94724 D39 -3.00531 -0.00002 -0.00085 -0.00197 -0.00283 -3.00814 D40 -3.03849 0.00004 -0.00077 -0.00005 -0.00081 -3.03931 D41 1.12393 -0.00001 -0.00057 -0.00151 -0.00208 1.12185 D42 -0.93705 0.00001 -0.00083 -0.00117 -0.00200 -0.93905 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005634 0.001800 NO RMS Displacement 0.001494 0.001200 NO Predicted change in Energy=-2.043328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025970 -0.007480 -0.035036 2 6 0 0.132245 -0.069484 1.487578 3 8 0 1.417354 0.017947 1.966774 4 6 0 2.190699 1.133200 1.483968 5 6 0 2.240828 1.173884 -0.041364 6 6 0 0.816810 1.171008 -0.616758 7 1 0 0.839494 1.102761 -1.710360 8 1 0 0.311596 2.110741 -0.362871 9 1 0 2.794273 0.298621 -0.406924 10 1 0 2.794159 2.065435 -0.361392 11 1 0 1.757465 2.057964 1.886535 12 1 0 3.181102 0.993176 1.923578 13 17 0 -0.962922 1.282881 2.231508 14 1 0 -0.298752 -0.979687 1.902992 15 1 0 0.448172 -0.952586 -0.406359 16 1 0 -1.026695 0.020824 -0.330273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527578 0.000000 3 O 2.437999 1.374329 0.000000 4 C 2.880030 2.384051 1.440470 0.000000 5 C 2.510230 2.886131 2.459048 1.526698 0.000000 6 C 1.533838 2.536864 2.892203 2.510389 1.535876 7 H 2.168217 3.478674 3.877120 3.468489 2.180446 8 H 2.162387 2.865259 3.321104 2.810236 2.168641 9 H 2.809893 3.288014 2.758464 2.153205 1.098189 10 H 3.473666 3.881026 3.392367 2.153736 1.097022 11 H 3.310071 2.706759 2.069730 1.097699 2.175324 12 H 3.846081 3.258048 2.015873 1.092594 2.185811 13 Cl 2.789294 1.892542 2.708479 3.244464 3.929611 14 H 2.192392 1.089402 1.986042 3.291997 3.855886 15 H 1.099709 2.113452 2.740987 3.310626 2.805122 16 H 1.093650 2.157749 3.354074 3.857522 3.477028 6 7 8 9 10 6 C 0.000000 7 H 1.095964 0.000000 8 H 1.096722 1.763641 0.000000 9 H 2.171509 2.483294 3.073988 0.000000 10 H 2.185206 2.562650 2.482977 1.767400 0.000000 11 H 2.817446 3.833111 2.674537 3.070865 2.475474 12 H 3.474883 4.324425 3.835475 2.462373 2.553538 13 Cl 3.360444 4.338141 3.006751 4.695381 4.631542 14 H 3.495584 4.323020 3.880387 4.066520 4.895539 15 H 2.165597 2.465360 3.066678 2.658893 3.822843 16 H 2.191690 2.560837 2.481902 3.831820 4.333628 11 12 13 14 15 11 H 0.000000 12 H 1.778171 0.000000 13 Cl 2.849608 4.165536 0.000000 14 H 3.668191 4.000250 2.380811 0.000000 15 H 4.004376 4.084545 3.734547 2.427289 0.000000 16 H 4.100699 4.871435 2.856498 2.553115 1.768770 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.213721 1.285336 0.695402 2 6 0 0.613646 0.009039 0.836904 3 8 0 -0.128098 -1.147847 0.822410 4 6 0 -1.037398 -1.294328 -0.285142 5 6 0 -1.991590 -0.108058 -0.399537 6 6 0 -1.196349 1.203473 -0.479502 7 1 0 -1.869778 2.068005 -0.464800 8 1 0 -0.640480 1.243933 -1.424050 9 1 0 -2.653039 -0.092166 0.476962 10 1 0 -2.627036 -0.239034 -1.284133 11 1 0 -0.450048 -1.414776 -1.204627 12 1 0 -1.566752 -2.229111 -0.085824 13 17 0 1.935146 -0.015078 -0.517633 14 1 0 1.208327 -0.008192 1.749512 15 1 0 -0.773500 1.388690 1.636320 16 1 0 0.452078 2.148984 0.612378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3778352 1.7572853 1.5113038 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9446851287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.29D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 0.000021 -0.000175 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=34154197. 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) = -731.374863741 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0054 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 -0.000026231 0.000062416 0.000013543 2 6 0.000068706 0.000064595 -0.000083147 3 8 0.000048305 0.000028516 0.000025744 4 6 -0.000039468 -0.000020686 0.000051926 5 6 0.000029381 0.000014093 -0.000064057 6 6 0.000008596 -0.000058262 -0.000016904 7 1 -0.000033853 0.000021262 0.000011209 8 1 -0.000000512 0.000023369 0.000023392 9 1 -0.000000522 0.000002748 0.000005379 10 1 0.000001150 0.000002330 0.000016419 11 1 -0.000003438 0.000003005 0.000006462 12 1 -0.000015922 -0.000024388 0.000018733 13 17 -0.000000179 -0.000055425 0.000019818 14 1 -0.000053393 -0.000036511 0.000037641 15 1 0.000017546 -0.000017978 -0.000016714 16 1 -0.000000165 -0.000009085 -0.000049444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083147 RMS 0.000033813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062688 RMS 0.000017607 Search for a local minimum. Step number 13 out of a maximum of 99 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 7 8 9 10 11 12 13 DE= -2.40D-06 DEPred=-2.04D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.4000D+00 5.1101D-02 Trust test= 1.18D+00 RLast= 1.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00581 0.00666 0.00957 0.02371 0.02786 Eigenvalues --- 0.04047 0.04375 0.04751 0.05061 0.05254 Eigenvalues --- 0.05744 0.06150 0.07132 0.07587 0.07918 Eigenvalues --- 0.07977 0.08449 0.08883 0.10758 0.11863 Eigenvalues --- 0.12149 0.12651 0.14534 0.15015 0.17701 Eigenvalues --- 0.19947 0.24063 0.26692 0.28930 0.29464 Eigenvalues --- 0.30143 0.32049 0.32780 0.32789 0.32805 Eigenvalues --- 0.32855 0.32929 0.32946 0.33007 0.35218 Eigenvalues --- 0.36583 0.38236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.21326570D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04041 -0.01511 -0.04569 0.02038 Iteration 1 RMS(Cart)= 0.00046355 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88670 0.00002 -0.00006 0.00007 0.00001 2.88671 R2 2.89853 -0.00003 -0.00008 -0.00007 -0.00015 2.89839 R3 2.07815 0.00003 0.00003 0.00005 0.00008 2.07823 R4 2.06670 0.00001 0.00001 0.00004 0.00005 2.06675 R5 2.59710 0.00001 0.00022 -0.00015 0.00008 2.59718 R6 3.57639 -0.00003 -0.00060 0.00039 -0.00021 3.57617 R7 2.05867 0.00006 -0.00008 0.00018 0.00009 2.05876 R8 2.72209 -0.00005 -0.00003 -0.00010 -0.00013 2.72196 R9 2.88504 0.00006 0.00007 0.00015 0.00021 2.88525 R10 2.07435 0.00001 0.00002 0.00002 0.00004 2.07439 R11 2.06470 0.00000 0.00003 -0.00002 0.00000 2.06471 R12 2.90238 0.00002 0.00001 0.00001 0.00002 2.90241 R13 2.07528 0.00000 0.00002 -0.00001 0.00001 2.07528 R14 2.07307 0.00000 -0.00001 -0.00001 -0.00002 2.07305 R15 2.07107 -0.00001 0.00001 -0.00002 -0.00002 2.07105 R16 2.07250 0.00002 0.00004 0.00004 0.00007 2.07258 A1 1.95341 -0.00001 -0.00004 0.00003 0.00000 1.95340 A2 1.84935 0.00000 -0.00017 -0.00007 -0.00025 1.84910 A3 1.91462 0.00002 0.00017 0.00024 0.00040 1.91503 A4 1.91166 0.00000 0.00002 -0.00014 -0.00012 1.91154 A5 1.95412 -0.00001 -0.00001 0.00004 0.00004 1.95416 A6 1.87614 -0.00001 0.00002 -0.00012 -0.00009 1.87605 A7 1.99327 0.00002 -0.00009 0.00019 0.00010 1.99336 A8 1.89921 0.00003 0.00016 0.00013 0.00029 1.89951 A9 1.96760 0.00001 -0.00012 0.00018 0.00006 1.96766 A10 1.93755 -0.00002 0.00008 -0.00010 -0.00002 1.93753 A11 1.86517 -0.00001 -0.00005 -0.00007 -0.00013 1.86504 A12 1.79077 -0.00004 0.00003 -0.00038 -0.00036 1.79041 A13 2.02017 -0.00001 -0.00004 0.00001 -0.00003 2.02015 A14 1.95318 0.00000 0.00003 0.00003 0.00006 1.95324 A15 1.89383 0.00001 0.00002 0.00014 0.00016 1.89399 A16 1.82614 -0.00003 0.00002 -0.00029 -0.00027 1.82587 A17 1.93576 -0.00001 -0.00010 0.00003 -0.00007 1.93569 A18 1.95589 0.00002 0.00005 0.00005 0.00011 1.95600 A19 1.89459 0.00000 -0.00002 0.00003 0.00001 1.89460 A20 1.92176 -0.00001 -0.00015 -0.00018 -0.00033 1.92143 A21 1.90486 0.00000 0.00002 0.00003 0.00005 1.90491 A22 1.90676 0.00000 0.00003 -0.00004 -0.00001 1.90675 A23 1.91884 0.00001 0.00003 0.00005 0.00009 1.91893 A24 1.93895 0.00001 0.00005 0.00008 0.00013 1.93908 A25 1.87174 0.00000 0.00003 0.00006 0.00009 1.87183 A26 1.91495 0.00000 -0.00001 -0.00009 -0.00011 1.91484 A27 1.91906 -0.00001 -0.00003 0.00003 -0.00001 1.91905 A28 1.91032 0.00000 0.00000 -0.00003 -0.00003 1.91028 A29 1.93345 0.00002 0.00011 0.00030 0.00040 1.93385 A30 1.91641 -0.00001 -0.00005 -0.00015 -0.00020 1.91621 A31 1.86909 0.00000 0.00000 -0.00005 -0.00005 1.86904 D1 -0.86032 0.00001 -0.00017 0.00034 0.00017 -0.86015 D2 1.31520 0.00002 0.00000 0.00044 0.00044 1.31564 D3 -2.99359 -0.00001 0.00006 0.00015 0.00022 -2.99337 D4 1.22245 0.00000 -0.00028 0.00014 -0.00013 1.22232 D5 -2.88521 0.00001 -0.00011 0.00025 0.00014 -2.88507 D6 -0.91081 -0.00001 -0.00004 -0.00004 -0.00008 -0.91090 D7 -3.04044 0.00001 -0.00026 0.00008 -0.00018 -3.04062 D8 -0.86492 0.00002 -0.00009 0.00019 0.00010 -0.86482 D9 1.10948 -0.00001 -0.00003 -0.00010 -0.00013 1.10935 D10 0.86897 -0.00001 0.00034 0.00007 0.00041 0.86938 D11 2.99960 0.00001 0.00044 0.00039 0.00084 3.00044 D12 -1.23499 0.00000 0.00042 0.00033 0.00075 -1.23424 D13 -1.17672 0.00000 0.00056 0.00023 0.00079 -1.17593 D14 0.95392 0.00001 0.00067 0.00055 0.00122 0.95514 D15 3.00251 0.00000 0.00064 0.00049 0.00113 3.00364 D16 3.02704 0.00001 0.00053 0.00044 0.00097 3.02801 D17 -1.12551 0.00003 0.00063 0.00076 0.00139 -1.12412 D18 0.92308 0.00002 0.00060 0.00070 0.00130 0.92438 D19 0.90681 0.00000 0.00002 -0.00047 -0.00046 0.90636 D20 -1.24816 -0.00005 -0.00019 -0.00071 -0.00091 -1.24907 D21 3.09519 0.00002 -0.00024 -0.00017 -0.00041 3.09478 D22 -0.96177 0.00000 -0.00003 0.00010 0.00007 -0.96170 D23 1.17984 0.00000 -0.00012 0.00025 0.00013 1.17997 D24 -3.08345 -0.00001 -0.00012 0.00020 0.00008 -3.08337 D25 0.95681 0.00001 0.00011 0.00036 0.00047 0.95728 D26 -1.15095 0.00001 0.00016 0.00038 0.00054 -1.15040 D27 3.09070 0.00001 0.00010 0.00031 0.00042 3.09111 D28 -1.16078 0.00000 0.00013 0.00014 0.00028 -1.16050 D29 3.01465 0.00000 0.00018 0.00017 0.00035 3.01500 D30 0.97311 0.00000 0.00012 0.00010 0.00022 0.97333 D31 3.00196 -0.00001 0.00020 0.00004 0.00024 3.00220 D32 0.89420 -0.00001 0.00024 0.00007 0.00031 0.89452 D33 -1.14734 -0.00001 0.00018 0.00000 0.00019 -1.14715 D34 -0.92455 0.00000 -0.00024 -0.00037 -0.00061 -0.92516 D35 -3.04658 0.00000 -0.00025 -0.00054 -0.00079 -3.04738 D36 1.17571 0.00000 -0.00028 -0.00056 -0.00084 1.17486 D37 1.17479 -0.00001 -0.00029 -0.00041 -0.00071 1.17408 D38 -0.94724 0.00000 -0.00031 -0.00058 -0.00089 -0.94813 D39 -3.00814 -0.00001 -0.00034 -0.00061 -0.00094 -3.00908 D40 -3.03931 0.00000 -0.00021 -0.00025 -0.00046 -3.03977 D41 1.12185 0.00000 -0.00023 -0.00042 -0.00064 1.12120 D42 -0.93905 0.00000 -0.00025 -0.00044 -0.00070 -0.93974 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.398970D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3743 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8925 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0894 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.4405 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0001 ! ! R10 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0982 -DE/DX = 0.0 ! ! R14 R(5,10) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9219 -DE/DX = 0.0 ! ! A2 A(2,1,15) 105.9599 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6998 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.5302 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.9629 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2058 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.8169 -DE/DX = 0.0 ! ! A9 A(1,2,14) 112.7352 -DE/DX = 0.0 ! ! A10 A(3,2,13) 111.0136 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.8663 -DE/DX = 0.0 ! ! A12 A(13,2,14) 102.6034 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7474 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.909 -DE/DX = 0.0 ! ! A15 A(3,4,11) 108.5085 -DE/DX = 0.0 ! ! A16 A(3,4,12) 104.6299 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9111 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.0643 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.5523 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.109 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.1405 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.2495 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.9414 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0935 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.243 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.7185 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.9542 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4531 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.7784 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.8024 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -49.2928 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 75.3556 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -171.5199 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 70.0413 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -165.3103 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -52.1858 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -174.2045 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -49.5561 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 63.5684 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.7883 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.8647 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -70.7597 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -67.421 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 54.6554 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.0311 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.4366 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -64.487 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.8887 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 51.9566 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -71.5145 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) 177.3413 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -55.1055 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 67.5999 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -176.6688 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 54.8211 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.9444 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.0838 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.5076 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.7269 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.7551 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 171.9997 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 51.2342 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -65.7376 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -52.9729 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -174.5564 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 67.363 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 67.3105 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -54.273 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -172.3536 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -174.1394 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.2771 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) -53.8034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025970 -0.007480 -0.035036 2 6 0 0.132245 -0.069484 1.487578 3 8 0 1.417354 0.017947 1.966774 4 6 0 2.190699 1.133200 1.483968 5 6 0 2.240828 1.173884 -0.041364 6 6 0 0.816810 1.171008 -0.616758 7 1 0 0.839494 1.102761 -1.710360 8 1 0 0.311596 2.110741 -0.362871 9 1 0 2.794273 0.298621 -0.406924 10 1 0 2.794159 2.065435 -0.361392 11 1 0 1.757465 2.057964 1.886535 12 1 0 3.181102 0.993176 1.923578 13 17 0 -0.962922 1.282881 2.231508 14 1 0 -0.298752 -0.979687 1.902992 15 1 0 0.448172 -0.952586 -0.406359 16 1 0 -1.026695 0.020824 -0.330273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527578 0.000000 3 O 2.437999 1.374329 0.000000 4 C 2.880030 2.384051 1.440470 0.000000 5 C 2.510230 2.886131 2.459048 1.526698 0.000000 6 C 1.533838 2.536864 2.892203 2.510389 1.535876 7 H 2.168217 3.478674 3.877120 3.468489 2.180446 8 H 2.162387 2.865259 3.321104 2.810236 2.168641 9 H 2.809893 3.288014 2.758464 2.153205 1.098189 10 H 3.473666 3.881026 3.392367 2.153736 1.097022 11 H 3.310071 2.706759 2.069730 1.097699 2.175324 12 H 3.846081 3.258048 2.015873 1.092594 2.185811 13 Cl 2.789294 1.892542 2.708479 3.244464 3.929611 14 H 2.192392 1.089402 1.986042 3.291997 3.855886 15 H 1.099709 2.113452 2.740987 3.310626 2.805122 16 H 1.093650 2.157749 3.354074 3.857522 3.477028 6 7 8 9 10 6 C 0.000000 7 H 1.095964 0.000000 8 H 1.096722 1.763641 0.000000 9 H 2.171509 2.483294 3.073988 0.000000 10 H 2.185206 2.562650 2.482977 1.767400 0.000000 11 H 2.817446 3.833111 2.674537 3.070865 2.475474 12 H 3.474883 4.324425 3.835475 2.462373 2.553538 13 Cl 3.360444 4.338141 3.006751 4.695381 4.631542 14 H 3.495584 4.323020 3.880387 4.066520 4.895539 15 H 2.165597 2.465360 3.066678 2.658893 3.822843 16 H 2.191690 2.560837 2.481902 3.831820 4.333628 11 12 13 14 15 11 H 0.000000 12 H 1.778171 0.000000 13 Cl 2.849608 4.165536 0.000000 14 H 3.668191 4.000250 2.380811 0.000000 15 H 4.004376 4.084545 3.734547 2.427289 0.000000 16 H 4.100699 4.871435 2.856498 2.553115 1.768770 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.213721 1.285336 0.695402 2 6 0 0.613646 0.009039 0.836904 3 8 0 -0.128098 -1.147847 0.822410 4 6 0 -1.037398 -1.294328 -0.285142 5 6 0 -1.991590 -0.108058 -0.399537 6 6 0 -1.196349 1.203473 -0.479502 7 1 0 -1.869778 2.068005 -0.464800 8 1 0 -0.640480 1.243933 -1.424050 9 1 0 -2.653039 -0.092166 0.476962 10 1 0 -2.627036 -0.239034 -1.284133 11 1 0 -0.450048 -1.414776 -1.204627 12 1 0 -1.566752 -2.229111 -0.085824 13 17 0 1.935146 -0.015078 -0.517633 14 1 0 1.208327 -0.008192 1.749512 15 1 0 -0.773500 1.388690 1.636320 16 1 0 0.452078 2.148984 0.612378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3778352 1.7572853 1.5113038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51437 -19.17563 -10.29693 -10.24083 -10.20079 Alpha occ. eigenvalues -- -10.19523 -10.19493 -9.43118 -7.19428 -7.18582 Alpha occ. eigenvalues -- -7.18555 -1.06576 -0.82741 -0.80653 -0.75630 Alpha occ. eigenvalues -- -0.65873 -0.64475 -0.55777 -0.51890 -0.48455 Alpha occ. eigenvalues -- -0.46795 -0.44914 -0.43849 -0.41261 -0.39345 Alpha occ. eigenvalues -- -0.36767 -0.35048 -0.34078 -0.32003 -0.29222 Alpha occ. eigenvalues -- -0.28286 -0.27581 Alpha virt. eigenvalues -- 0.02059 0.07967 0.11085 0.12157 0.13038 Alpha virt. eigenvalues -- 0.14030 0.15752 0.16144 0.16691 0.17297 Alpha virt. eigenvalues -- 0.18104 0.21312 0.22998 0.24676 0.25037 Alpha virt. eigenvalues -- 0.27430 0.41153 0.44947 0.47192 0.49011 Alpha virt. eigenvalues -- 0.50776 0.52485 0.54000 0.55390 0.56001 Alpha virt. eigenvalues -- 0.57255 0.58924 0.63097 0.64075 0.67322 Alpha virt. eigenvalues -- 0.70313 0.72187 0.76566 0.81969 0.82603 Alpha virt. eigenvalues -- 0.83465 0.85059 0.86473 0.87045 0.88007 Alpha virt. eigenvalues -- 0.89435 0.92071 0.94020 0.94435 0.95435 Alpha virt. eigenvalues -- 0.96681 0.98238 1.00453 1.09065 1.11056 Alpha virt. eigenvalues -- 1.13285 1.18046 1.29416 1.33466 1.39406 Alpha virt. eigenvalues -- 1.41310 1.44200 1.50167 1.58300 1.60682 Alpha virt. eigenvalues -- 1.69988 1.71255 1.74960 1.79560 1.85928 Alpha virt. eigenvalues -- 1.89738 1.92023 1.93389 1.96698 2.00134 Alpha virt. eigenvalues -- 2.03396 2.10009 2.15826 2.16928 2.20698 Alpha virt. eigenvalues -- 2.26497 2.34678 2.36555 2.37901 2.38676 Alpha virt. eigenvalues -- 2.41507 2.49010 2.60626 2.66301 2.67420 Alpha virt. eigenvalues -- 2.73332 2.81021 2.92577 3.94306 4.15495 Alpha virt. eigenvalues -- 4.19262 4.30550 4.39287 4.51115 4.53686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146694 0.324254 -0.039350 -0.020256 -0.039217 0.369384 2 C 0.324254 4.919847 0.262359 -0.037621 -0.016587 -0.036482 3 O -0.039350 0.262359 8.176036 0.242618 -0.039304 -0.010367 4 C -0.020256 -0.037621 0.242618 4.855519 0.360050 -0.037023 5 C -0.039217 -0.016587 -0.039304 0.360050 5.070253 0.371163 6 C 0.369384 -0.036482 -0.010367 -0.037023 0.371163 5.014069 7 H -0.033496 0.004328 -0.000080 0.004344 -0.032942 0.377401 8 H -0.039445 -0.004592 -0.000336 -0.003198 -0.038566 0.378306 9 H -0.002795 -0.000688 0.001159 -0.037768 0.370752 -0.042909 10 H 0.004858 0.000233 0.002927 -0.027636 0.358351 -0.032072 11 H -0.000266 -0.006529 -0.038143 0.367094 -0.046635 -0.007506 12 H -0.000077 0.005179 -0.035051 0.382103 -0.035665 0.004595 13 Cl -0.069688 0.228869 -0.056968 -0.011299 -0.000470 -0.009495 14 H -0.046622 0.385063 -0.042145 0.005870 -0.000428 0.004523 15 H 0.355813 -0.032312 0.000351 -0.000753 -0.003209 -0.038545 16 H 0.363294 -0.028106 0.003051 0.000196 0.004712 -0.030181 7 8 9 10 11 12 1 C -0.033496 -0.039445 -0.002795 0.004858 -0.000266 -0.000077 2 C 0.004328 -0.004592 -0.000688 0.000233 -0.006529 0.005179 3 O -0.000080 -0.000336 0.001159 0.002927 -0.038143 -0.035051 4 C 0.004344 -0.003198 -0.037768 -0.027636 0.367094 0.382103 5 C -0.032942 -0.038566 0.370752 0.358351 -0.046635 -0.035665 6 C 0.377401 0.378306 -0.042909 -0.032072 -0.007506 0.004595 7 H 0.582984 -0.033284 -0.004515 -0.002522 -0.000083 -0.000146 8 H -0.033284 0.563535 0.005302 -0.004029 0.003589 -0.000051 9 H -0.004515 0.005302 0.594470 -0.032254 0.005702 -0.005986 10 H -0.002522 -0.004029 -0.032254 0.588307 -0.000620 -0.000061 11 H -0.000083 0.003589 0.005702 -0.000620 0.585109 -0.037629 12 H -0.000146 -0.000051 -0.005986 -0.000061 -0.037629 0.566691 13 Cl -0.000120 0.009046 0.000149 0.000037 0.014106 -0.000178 14 H -0.000114 0.000014 -0.000088 0.000015 -0.000126 -0.000153 15 H -0.004913 0.005438 0.004582 -0.000038 0.000131 -0.000041 16 H -0.002200 -0.004262 -0.000022 -0.000102 0.000039 0.000013 13 14 15 16 1 C -0.069688 -0.046622 0.355813 0.363294 2 C 0.228869 0.385063 -0.032312 -0.028106 3 O -0.056968 -0.042145 0.000351 0.003051 4 C -0.011299 0.005870 -0.000753 0.000196 5 C -0.000470 -0.000428 -0.003209 0.004712 6 C -0.009495 0.004523 -0.038545 -0.030181 7 H -0.000120 -0.000114 -0.004913 -0.002200 8 H 0.009046 0.000014 0.005438 -0.004262 9 H 0.000149 -0.000088 0.004582 -0.000022 10 H 0.000037 0.000015 -0.000038 -0.000102 11 H 0.014106 -0.000126 0.000131 0.000039 12 H -0.000178 -0.000153 -0.000041 0.000013 13 Cl 17.104313 -0.052490 0.005824 0.000017 14 H -0.052490 0.557815 -0.004067 -0.000108 15 H 0.005824 -0.004067 0.589665 -0.031225 16 H 0.000017 -0.000108 -0.031225 0.558785 Mulliken charges: 1 1 C -0.273085 2 C 0.032784 3 O -0.426760 4 C -0.042239 5 C -0.282258 6 C -0.274861 7 H 0.145360 8 H 0.162534 9 H 0.144909 10 H 0.144606 11 H 0.161767 12 H 0.156457 13 Cl -0.161653 14 H 0.193041 15 H 0.153297 16 H 0.166101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046312 2 C 0.225825 3 O -0.426760 4 C 0.275984 5 C 0.007258 6 C 0.033033 13 Cl -0.161653 Electronic spatial extent (au): = 890.4079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6895 Y= 0.9537 Z= 0.4887 Tot= 2.8951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7144 YY= -49.2597 ZZ= -48.6013 XY= 1.2043 XZ= 2.5903 YZ= 2.2812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8559 YY= 0.5988 ZZ= 1.2572 XY= 1.2043 XZ= 2.5903 YZ= 2.2812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3469 YYY= -3.4686 ZZZ= 2.9003 XYY= -2.1068 XXY= -2.7824 XXZ= 2.3177 XZZ= 3.4549 YZZ= 0.1239 YYZ= -1.5545 XYZ= -0.5042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.9705 YYYY= -313.3042 ZZZZ= -185.9757 XXXY= 2.7446 XXXZ= -3.0039 YYYX= 7.6748 YYYZ= 0.2844 ZZZX= 0.5527 ZZZY= -0.4719 XXYY= -157.6661 XXZZ= -132.4622 YYZZ= -88.7039 XXYZ= -0.6514 YYXZ= -0.3264 ZZXY= -0.3593 N-N= 3.929446851287D+02 E-N=-2.510093716971D+03 KE= 7.274137009169D+02 B after Tr= 0.254496 -0.171522 -0.154880 Rot= 0.999686 -0.012144 0.004199 -0.021494 Ang= -2.87 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 Cl,2,B12,1,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52757774 B2=1.37432858 B3=1.4404698 B4=1.52669763 B5=1.5338381 B6=1.09596441 B7=1.09672158 B8=1.09818911 B9=1.09702205 B10=1.09769854 B11=1.09259423 B12=1.89254155 B13=1.08940196 B14=1.09970936 B15=1.09365035 A1=114.20579315 A2=115.74744488 A3=111.90895166 A4=111.9219318 A5=109.95417778 A6=109.45309375 A7=109.9414031 A8=111.09348347 A9=108.50846088 A10=104.62991766 A11=108.81687416 A12=112.73519738 A13=105.95994445 A14=109.69982237 D1=51.95655277 D2=-55.10551968 D3=-49.29280636 D4=171.86467851 D5=-70.75967318 D6=67.31045395 D7=-174.13940351 D8=67.59987225 D9=-176.66878504 D10=75.35557432 D11=-171.51993469 D12=70.04130427 D13=-174.20449673 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C5H9Cl1O1\BESSELMAN\05-Sep-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9OCl ax C1\\0, 1\C,-0.0161811345,-0.0093712999,-0.0115909418\C,0.0900931801,-0.071375 8186,1.511023569\O,1.3752025797,0.0160556159,1.9902193727\C,2.14854778 95,1.1313082599,1.5074130129\C,2.1986763609,1.1719919685,-0.0179189541 \C,0.774658187,1.1691159571,-0.5933127556\H,0.797341923,1.1008690037,- 1.6869149608\H,0.2694447527,2.1088493224,-0.3394253761\H,2.7521214067, 0.2967295793,-0.38347833\H,2.7520077889,2.0635433408,-0.3379468641\H,1 .7153133598,2.0560727395,1.9099806239\H,3.1389507435,0.991284091,1.947 0234943\Cl,-1.0050734884,1.280989485,2.254953385\H,-0.3409038889,-0.98 15790838,1.9264368314\H,0.4060200913,-0.9544776447,-0.382913974\H,-1.0 688468169,0.0189325209,-0.3068280361\\Version=EM64L-G09RevD.01\State=1 -A\HF=-731.3748637\RMSD=3.786e-09\RMSF=3.381e-05\Dipole=0.6300691,-0.2 145654,-0.9243264\Quadrupole=-0.0613087,1.1476572,-1.0863484,2.5724422 ,0.9938206,0.1389781\PG=C01 [X(C5H9Cl1O1)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 13 minutes 30.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:18:46 2017. 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-13362/152938/Gau-31634.chk" ------------- C5H9OCl ax C1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.025970452,-0.0074796858,-0.0350361184 C,0,0.1322447665,-0.0694842045,1.4875783924 O,0,1.4173541661,0.01794723,1.9667741961 C,0,2.1906993759,1.1331998739,1.4839678363 C,0,2.2408279474,1.1738835826,-0.0413641306 C,0,0.8168097735,1.1710075711,-0.6167579321 H,0,0.8394935095,1.1027606178,-1.7103601373 H,0,0.3115963392,2.1107409365,-0.3628705526 H,0,2.7942729932,0.2986211933,-0.4069235065 H,0,2.7941593754,2.0654349549,-0.3613920407 H,0,1.7574649462,2.0579643536,1.8865354473 H,0,3.1811023299,0.9931757051,1.9235783178 Cl,0,-0.962921902,1.2828810991,2.2315082085 H,0,-0.2987523024,-0.9796874698,1.9029916548 H,0,0.4481716777,-0.9525860307,-0.4063591506 H,0,-1.0266952305,0.020824135,-0.3302732126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5338 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.8925 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4405 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5359 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0982 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.097 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9219 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 105.9599 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.6998 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 109.5302 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.9629 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.495 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.2058 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 108.8169 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 112.7352 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 111.0136 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 106.8663 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 102.6034 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.7474 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 111.909 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 108.5085 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 104.6299 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.9111 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 112.0643 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 108.5523 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.109 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 109.1405 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 109.2495 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.9414 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 111.0935 calculate D2E/DX2 analytically ! ! A25 A(9,5,10) 107.243 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 109.7185 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 109.9542 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 109.4531 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 110.7784 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 109.8024 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 107.091 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -49.2928 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 75.3556 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -171.5199 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 70.0413 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -165.3103 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) -52.1858 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -174.2045 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -49.5561 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 63.5684 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 49.7883 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 171.8647 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -70.7597 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -67.421 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,7) 54.6554 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,8) 172.0311 calculate D2E/DX2 analytically ! ! D16 D(16,1,6,5) 173.4366 calculate D2E/DX2 analytically ! ! D17 D(16,1,6,7) -64.487 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,8) 52.8887 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 51.9566 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -71.5145 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) 177.3413 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -55.1055 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 67.5999 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -176.6688 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 54.8211 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -65.9444 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) 177.0838 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -66.5076 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,9) 172.7269 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 55.7551 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 171.9997 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,9) 51.2342 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,10) -65.7376 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -52.9729 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -174.5564 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,8) 67.363 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 67.3105 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,7) -54.273 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,8) -172.3536 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,1) -174.1394 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 64.2771 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) -53.8034 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 0.025970 -0.007480 -0.035036 2 6 0 0.132245 -0.069484 1.487578 3 8 0 1.417354 0.017947 1.966774 4 6 0 2.190699 1.133200 1.483968 5 6 0 2.240828 1.173884 -0.041364 6 6 0 0.816810 1.171008 -0.616758 7 1 0 0.839494 1.102761 -1.710360 8 1 0 0.311596 2.110741 -0.362871 9 1 0 2.794273 0.298621 -0.406924 10 1 0 2.794159 2.065435 -0.361392 11 1 0 1.757465 2.057964 1.886535 12 1 0 3.181102 0.993176 1.923578 13 17 0 -0.962922 1.282881 2.231508 14 1 0 -0.298752 -0.979687 1.902992 15 1 0 0.448172 -0.952586 -0.406359 16 1 0 -1.026695 0.020824 -0.330273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527578 0.000000 3 O 2.437999 1.374329 0.000000 4 C 2.880030 2.384051 1.440470 0.000000 5 C 2.510230 2.886131 2.459048 1.526698 0.000000 6 C 1.533838 2.536864 2.892203 2.510389 1.535876 7 H 2.168217 3.478674 3.877120 3.468489 2.180446 8 H 2.162387 2.865259 3.321104 2.810236 2.168641 9 H 2.809893 3.288014 2.758464 2.153205 1.098189 10 H 3.473666 3.881026 3.392367 2.153736 1.097022 11 H 3.310071 2.706759 2.069730 1.097699 2.175324 12 H 3.846081 3.258048 2.015873 1.092594 2.185811 13 Cl 2.789294 1.892542 2.708479 3.244464 3.929611 14 H 2.192392 1.089402 1.986042 3.291997 3.855886 15 H 1.099709 2.113452 2.740987 3.310626 2.805122 16 H 1.093650 2.157749 3.354074 3.857522 3.477028 6 7 8 9 10 6 C 0.000000 7 H 1.095964 0.000000 8 H 1.096722 1.763641 0.000000 9 H 2.171509 2.483294 3.073988 0.000000 10 H 2.185206 2.562650 2.482977 1.767400 0.000000 11 H 2.817446 3.833111 2.674537 3.070865 2.475474 12 H 3.474883 4.324425 3.835475 2.462373 2.553538 13 Cl 3.360444 4.338141 3.006751 4.695381 4.631542 14 H 3.495584 4.323020 3.880387 4.066520 4.895539 15 H 2.165597 2.465360 3.066678 2.658893 3.822843 16 H 2.191690 2.560837 2.481902 3.831820 4.333628 11 12 13 14 15 11 H 0.000000 12 H 1.778171 0.000000 13 Cl 2.849608 4.165536 0.000000 14 H 3.668191 4.000250 2.380811 0.000000 15 H 4.004376 4.084545 3.734547 2.427289 0.000000 16 H 4.100699 4.871435 2.856498 2.553115 1.768770 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 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 -0.213721 1.285336 0.695402 2 6 0 0.613646 0.009039 0.836904 3 8 0 -0.128098 -1.147847 0.822410 4 6 0 -1.037398 -1.294328 -0.285142 5 6 0 -1.991590 -0.108058 -0.399537 6 6 0 -1.196349 1.203473 -0.479502 7 1 0 -1.869778 2.068005 -0.464800 8 1 0 -0.640480 1.243933 -1.424050 9 1 0 -2.653039 -0.092166 0.476962 10 1 0 -2.627036 -0.239034 -1.284133 11 1 0 -0.450048 -1.414776 -1.204627 12 1 0 -1.566752 -2.229111 -0.085824 13 17 0 1.935146 -0.015078 -0.517633 14 1 0 1.208327 -0.008192 1.749512 15 1 0 -0.773500 1.388690 1.636320 16 1 0 0.452078 2.148984 0.612378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3778352 1.7572853 1.5113038 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.9446851287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.29D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152938/Gau-31634.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=34154197. 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) = -731.374863741 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 127 NOA= 32 NOB= 32 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=34089665. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.96D-15 1.96D-09 XBig12= 4.90D+01 2.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.96D-15 1.96D-09 XBig12= 3.04D+00 5.03D-01. 48 vectors produced by pass 2 Test12= 5.96D-15 1.96D-09 XBig12= 8.76D-02 4.15D-02. 48 vectors produced by pass 3 Test12= 5.96D-15 1.96D-09 XBig12= 3.25D-04 2.35D-03. 48 vectors produced by pass 4 Test12= 5.96D-15 1.96D-09 XBig12= 3.01D-07 7.40D-05. 23 vectors produced by pass 5 Test12= 5.96D-15 1.96D-09 XBig12= 1.76D-10 1.60D-06. 3 vectors produced by pass 6 Test12= 5.96D-15 1.96D-09 XBig12= 1.12D-13 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 266 with 51 vectors. Isotropic polarizability for W= 0.000000 63.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51437 -19.17563 -10.29693 -10.24083 -10.20079 Alpha occ. eigenvalues -- -10.19523 -10.19493 -9.43118 -7.19428 -7.18582 Alpha occ. eigenvalues -- -7.18555 -1.06576 -0.82741 -0.80653 -0.75630 Alpha occ. eigenvalues -- -0.65873 -0.64475 -0.55777 -0.51890 -0.48455 Alpha occ. eigenvalues -- -0.46795 -0.44914 -0.43849 -0.41261 -0.39345 Alpha occ. eigenvalues -- -0.36767 -0.35048 -0.34078 -0.32003 -0.29222 Alpha occ. eigenvalues -- -0.28286 -0.27581 Alpha virt. eigenvalues -- 0.02059 0.07967 0.11085 0.12157 0.13038 Alpha virt. eigenvalues -- 0.14030 0.15752 0.16144 0.16691 0.17297 Alpha virt. eigenvalues -- 0.18104 0.21312 0.22998 0.24676 0.25037 Alpha virt. eigenvalues -- 0.27430 0.41153 0.44947 0.47192 0.49011 Alpha virt. eigenvalues -- 0.50776 0.52485 0.54000 0.55390 0.56001 Alpha virt. eigenvalues -- 0.57255 0.58924 0.63097 0.64075 0.67322 Alpha virt. eigenvalues -- 0.70313 0.72187 0.76566 0.81969 0.82603 Alpha virt. eigenvalues -- 0.83465 0.85059 0.86473 0.87045 0.88007 Alpha virt. eigenvalues -- 0.89435 0.92071 0.94020 0.94435 0.95435 Alpha virt. eigenvalues -- 0.96681 0.98238 1.00453 1.09065 1.11056 Alpha virt. eigenvalues -- 1.13285 1.18046 1.29416 1.33466 1.39406 Alpha virt. eigenvalues -- 1.41310 1.44200 1.50167 1.58300 1.60682 Alpha virt. eigenvalues -- 1.69988 1.71255 1.74960 1.79560 1.85928 Alpha virt. eigenvalues -- 1.89738 1.92023 1.93389 1.96698 2.00134 Alpha virt. eigenvalues -- 2.03396 2.10009 2.15826 2.16928 2.20698 Alpha virt. eigenvalues -- 2.26497 2.34678 2.36555 2.37901 2.38676 Alpha virt. eigenvalues -- 2.41507 2.49010 2.60626 2.66301 2.67421 Alpha virt. eigenvalues -- 2.73332 2.81021 2.92577 3.94306 4.15495 Alpha virt. eigenvalues -- 4.19262 4.30550 4.39287 4.51115 4.53686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146693 0.324254 -0.039350 -0.020256 -0.039217 0.369384 2 C 0.324254 4.919847 0.262359 -0.037621 -0.016587 -0.036482 3 O -0.039350 0.262359 8.176036 0.242618 -0.039304 -0.010367 4 C -0.020256 -0.037621 0.242618 4.855519 0.360050 -0.037023 5 C -0.039217 -0.016587 -0.039304 0.360050 5.070253 0.371163 6 C 0.369384 -0.036482 -0.010367 -0.037023 0.371163 5.014069 7 H -0.033496 0.004328 -0.000080 0.004344 -0.032942 0.377401 8 H -0.039445 -0.004592 -0.000336 -0.003198 -0.038566 0.378306 9 H -0.002795 -0.000688 0.001159 -0.037768 0.370752 -0.042909 10 H 0.004858 0.000233 0.002927 -0.027636 0.358351 -0.032072 11 H -0.000266 -0.006529 -0.038143 0.367094 -0.046635 -0.007506 12 H -0.000077 0.005179 -0.035051 0.382103 -0.035665 0.004595 13 Cl -0.069688 0.228869 -0.056968 -0.011299 -0.000470 -0.009495 14 H -0.046622 0.385063 -0.042145 0.005870 -0.000428 0.004523 15 H 0.355813 -0.032312 0.000351 -0.000753 -0.003209 -0.038545 16 H 0.363294 -0.028106 0.003051 0.000196 0.004712 -0.030181 7 8 9 10 11 12 1 C -0.033496 -0.039445 -0.002795 0.004858 -0.000266 -0.000077 2 C 0.004328 -0.004592 -0.000688 0.000233 -0.006529 0.005179 3 O -0.000080 -0.000336 0.001159 0.002927 -0.038143 -0.035051 4 C 0.004344 -0.003198 -0.037768 -0.027636 0.367094 0.382103 5 C -0.032942 -0.038566 0.370752 0.358351 -0.046635 -0.035665 6 C 0.377401 0.378306 -0.042909 -0.032072 -0.007506 0.004595 7 H 0.582984 -0.033284 -0.004515 -0.002522 -0.000083 -0.000146 8 H -0.033284 0.563535 0.005302 -0.004029 0.003589 -0.000051 9 H -0.004515 0.005302 0.594470 -0.032254 0.005702 -0.005986 10 H -0.002522 -0.004029 -0.032254 0.588307 -0.000620 -0.000061 11 H -0.000083 0.003589 0.005702 -0.000620 0.585110 -0.037629 12 H -0.000146 -0.000051 -0.005986 -0.000061 -0.037629 0.566692 13 Cl -0.000120 0.009046 0.000149 0.000037 0.014106 -0.000178 14 H -0.000114 0.000014 -0.000088 0.000015 -0.000126 -0.000153 15 H -0.004913 0.005438 0.004582 -0.000038 0.000131 -0.000041 16 H -0.002200 -0.004262 -0.000022 -0.000102 0.000039 0.000013 13 14 15 16 1 C -0.069688 -0.046622 0.355813 0.363294 2 C 0.228869 0.385063 -0.032312 -0.028106 3 O -0.056968 -0.042145 0.000351 0.003051 4 C -0.011299 0.005870 -0.000753 0.000196 5 C -0.000470 -0.000428 -0.003209 0.004712 6 C -0.009495 0.004523 -0.038545 -0.030181 7 H -0.000120 -0.000114 -0.004913 -0.002200 8 H 0.009046 0.000014 0.005438 -0.004262 9 H 0.000149 -0.000088 0.004582 -0.000022 10 H 0.000037 0.000015 -0.000038 -0.000102 11 H 0.014106 -0.000126 0.000131 0.000039 12 H -0.000178 -0.000153 -0.000041 0.000013 13 Cl 17.104313 -0.052490 0.005824 0.000017 14 H -0.052490 0.557815 -0.004067 -0.000108 15 H 0.005824 -0.004067 0.589665 -0.031225 16 H 0.000017 -0.000108 -0.031225 0.558785 Mulliken charges: 1 1 C -0.273085 2 C 0.032784 3 O -0.426760 4 C -0.042239 5 C -0.282258 6 C -0.274861 7 H 0.145360 8 H 0.162534 9 H 0.144909 10 H 0.144606 11 H 0.161766 12 H 0.156457 13 Cl -0.161653 14 H 0.193041 15 H 0.153297 16 H 0.166101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046312 2 C 0.225825 3 O -0.426760 4 C 0.275984 5 C 0.007258 6 C 0.033033 13 Cl -0.161653 APT charges: 1 1 C 0.002612 2 C 0.962438 3 O -0.804625 4 C 0.493842 5 C 0.066307 6 C 0.093451 7 H -0.039744 8 H -0.016102 9 H -0.039425 10 H -0.033918 11 H -0.033401 12 H -0.034323 13 Cl -0.505193 14 H -0.059633 15 H -0.040799 16 H -0.011485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049672 2 C 0.902804 3 O -0.804625 4 C 0.426119 5 C -0.007037 6 C 0.037604 13 Cl -0.505193 Electronic spatial extent (au): = 890.4079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6895 Y= 0.9537 Z= 0.4887 Tot= 2.8951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7144 YY= -49.2597 ZZ= -48.6013 XY= 1.2043 XZ= 2.5903 YZ= 2.2812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8559 YY= 0.5988 ZZ= 1.2572 XY= 1.2043 XZ= 2.5903 YZ= 2.2812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3469 YYY= -3.4686 ZZZ= 2.9003 XYY= -2.1068 XXY= -2.7824 XXZ= 2.3177 XZZ= 3.4549 YZZ= 0.1239 YYZ= -1.5545 XYZ= -0.5042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.9705 YYYY= -313.3043 ZZZZ= -185.9757 XXXY= 2.7446 XXXZ= -3.0039 YYYX= 7.6748 YYYZ= 0.2844 ZZZX= 0.5527 ZZZY= -0.4719 XXYY= -157.6661 XXZZ= -132.4622 YYZZ= -88.7039 XXYZ= -0.6514 YYXZ= -0.3264 ZZXY= -0.3593 N-N= 3.929446851287D+02 E-N=-2.510093714539D+03 KE= 7.274137002220D+02 Exact polarizability: 73.467 2.190 58.983 -3.874 2.038 58.941 Approx polarizability: 98.320 4.287 79.951 -12.102 0.233 90.835 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 --- -7.2143 -0.0057 -0.0053 -0.0051 7.6668 17.7607 Low frequencies --- 134.6470 191.6502 290.3447 Diagonal vibrational polarizability: 23.0350357 3.8691100 5.2100967 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 -- 134.6378 191.6436 290.3443 Red. masses -- 4.2646 2.8644 2.4605 Frc consts -- 0.0455 0.0620 0.1222 IR Inten -- 2.6573 2.9227 6.7712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.14 -0.02 0.07 0.00 -0.05 -0.03 0.06 2 6 0.01 -0.01 0.09 0.01 0.08 0.00 0.02 0.01 -0.03 3 8 -0.01 0.00 0.14 0.00 0.08 0.04 -0.02 0.04 0.04 4 6 0.10 -0.04 0.06 0.19 0.06 -0.11 -0.10 -0.04 0.11 5 6 0.17 0.01 -0.19 0.03 -0.07 -0.04 -0.05 0.00 -0.15 6 6 0.18 0.02 -0.01 -0.16 0.06 0.11 -0.09 0.04 0.08 7 1 0.15 0.00 -0.08 -0.28 -0.04 0.32 -0.15 -0.01 0.23 8 1 0.33 0.08 0.09 -0.28 0.30 0.05 -0.10 0.24 0.08 9 1 -0.05 0.03 -0.36 -0.01 -0.26 -0.07 -0.33 -0.01 -0.37 10 1 0.39 0.00 -0.34 0.09 -0.05 -0.09 0.23 -0.01 -0.35 11 1 0.20 -0.18 0.14 0.33 0.27 -0.04 -0.14 -0.29 0.12 12 1 0.01 0.02 0.09 0.30 -0.05 -0.30 -0.19 0.05 0.31 13 17 -0.18 0.02 -0.09 -0.02 -0.12 0.00 0.12 -0.01 -0.05 14 1 0.11 -0.02 0.03 0.01 0.12 0.00 0.06 0.01 -0.06 15 1 -0.13 -0.14 0.08 0.09 0.09 0.07 -0.02 -0.18 0.10 16 1 -0.02 0.01 0.30 -0.04 0.08 -0.09 -0.13 0.03 0.12 4 5 6 A A A Frequencies -- 357.3870 390.8591 455.9772 Red. masses -- 2.3101 3.5681 4.0147 Frc consts -- 0.1738 0.3212 0.4918 IR Inten -- 1.9705 5.3317 8.3244 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.10 0.04 0.06 -0.07 0.09 0.10 0.13 2 6 -0.01 -0.09 0.02 0.05 0.04 -0.09 0.10 0.13 -0.04 3 8 -0.12 -0.02 0.06 0.21 -0.08 -0.15 -0.02 0.20 -0.17 4 6 -0.02 -0.06 -0.02 -0.03 -0.09 0.07 -0.08 -0.06 -0.07 5 6 0.01 -0.05 -0.05 0.09 0.03 -0.04 -0.09 -0.11 -0.03 6 6 -0.01 -0.01 0.07 -0.05 0.12 0.01 0.10 -0.20 0.13 7 1 -0.06 -0.05 0.26 -0.19 0.01 0.24 0.19 -0.13 -0.19 8 1 -0.18 0.13 -0.02 -0.18 0.36 -0.05 0.26 -0.43 0.22 9 1 -0.08 -0.12 -0.11 0.00 0.06 -0.10 -0.21 -0.18 -0.12 10 1 0.09 0.03 -0.12 0.15 -0.01 -0.08 0.04 0.10 -0.16 11 1 0.06 -0.07 0.04 -0.26 -0.45 -0.04 -0.19 -0.14 -0.13 12 1 -0.04 -0.06 -0.05 -0.22 0.08 0.39 0.05 -0.09 0.15 13 17 -0.01 0.08 0.01 -0.11 -0.03 0.10 -0.04 -0.03 0.04 14 1 -0.01 -0.14 0.02 -0.06 0.09 -0.02 0.07 -0.07 -0.02 15 1 0.40 0.40 -0.02 0.11 0.12 -0.03 0.20 0.13 0.19 16 1 0.37 -0.15 -0.46 0.09 0.02 -0.12 -0.03 0.18 -0.07 7 8 9 A A A Frequencies -- 501.0446 552.4192 709.1584 Red. masses -- 3.2056 2.5513 2.5787 Frc consts -- 0.4742 0.4587 0.7641 IR Inten -- 22.5929 74.9742 50.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.17 -0.07 -0.04 0.11 0.04 0.04 -0.11 -0.02 2 6 0.19 -0.05 -0.03 -0.14 0.00 0.20 0.03 0.01 0.28 3 8 0.10 0.00 0.05 0.14 -0.11 -0.04 0.04 0.12 -0.06 4 6 0.01 0.19 0.06 -0.01 0.05 0.02 -0.03 0.03 -0.05 5 6 -0.19 0.05 -0.06 -0.07 0.02 -0.02 -0.02 -0.01 -0.06 6 6 -0.04 -0.07 -0.03 -0.02 -0.02 0.02 -0.01 -0.05 -0.07 7 1 0.15 0.08 0.02 0.06 0.05 -0.23 -0.07 -0.10 0.40 8 1 -0.10 -0.17 -0.07 0.12 -0.23 0.10 -0.24 0.30 -0.18 9 1 -0.46 0.08 -0.27 -0.32 0.00 -0.21 0.26 0.05 0.15 10 1 0.12 -0.08 -0.27 0.20 -0.02 -0.21 -0.32 -0.02 0.15 11 1 0.02 0.45 0.03 -0.04 0.18 -0.01 -0.09 -0.23 -0.05 12 1 0.17 0.06 -0.13 0.05 0.01 -0.05 -0.05 0.10 0.26 13 17 -0.06 0.01 0.05 0.02 -0.02 -0.05 -0.01 -0.01 -0.03 14 1 0.16 0.02 0.00 -0.08 0.01 0.17 0.02 -0.09 0.30 15 1 0.08 -0.23 -0.06 0.07 0.55 0.05 -0.14 -0.02 -0.13 16 1 -0.05 -0.09 -0.08 0.16 -0.08 -0.30 -0.02 -0.07 0.02 10 11 12 A A A Frequencies -- 826.3308 846.3272 886.6270 Red. masses -- 3.4563 1.5868 2.7139 Frc consts -- 1.3905 0.6697 1.2570 IR Inten -- 20.2134 4.9058 18.8890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.11 0.09 0.09 -0.02 -0.03 -0.09 -0.12 2 6 0.20 -0.01 0.03 -0.02 0.02 0.04 -0.09 0.14 -0.02 3 8 0.04 -0.10 0.13 -0.01 -0.02 -0.03 0.09 -0.02 0.11 4 6 -0.03 -0.13 -0.11 -0.05 -0.07 0.03 -0.04 -0.13 -0.11 5 6 -0.19 -0.01 -0.13 -0.06 -0.07 0.06 -0.08 0.08 -0.02 6 6 -0.07 0.12 -0.09 0.07 0.05 -0.06 0.12 -0.03 0.13 7 1 0.01 0.19 -0.30 -0.05 -0.05 0.20 0.24 0.06 0.32 8 1 0.10 0.01 0.00 -0.20 0.19 -0.20 0.03 0.05 0.08 9 1 0.18 -0.03 0.16 -0.28 0.07 -0.11 -0.03 0.05 0.02 10 1 -0.59 0.04 0.15 0.16 -0.06 -0.10 -0.17 0.54 -0.03 11 1 0.08 -0.19 -0.03 -0.05 0.31 -0.02 0.07 -0.04 -0.04 12 1 0.00 -0.14 -0.06 0.23 -0.28 -0.19 0.08 -0.20 -0.10 13 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.26 -0.08 0.00 -0.05 -0.05 0.06 -0.11 0.48 0.00 15 1 0.08 0.12 0.14 -0.24 -0.22 -0.17 -0.04 -0.12 -0.12 16 1 -0.02 0.19 0.06 0.03 0.19 0.45 -0.07 -0.05 -0.09 13 14 15 A A A Frequencies -- 896.5811 940.7878 1025.4990 Red. masses -- 2.4613 1.4336 2.1798 Frc consts -- 1.1657 0.7476 1.3506 IR Inten -- 19.9407 2.5933 29.8252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.02 -0.04 -0.02 0.08 0.14 0.02 0.04 2 6 0.14 0.03 0.03 -0.04 0.02 -0.07 -0.13 0.08 -0.05 3 8 -0.01 -0.11 0.06 0.02 0.00 -0.01 0.06 -0.05 0.06 4 6 -0.13 0.08 -0.07 -0.04 0.01 0.08 -0.06 0.15 -0.05 5 6 0.13 0.04 0.01 -0.02 -0.03 -0.07 -0.01 -0.10 -0.06 6 6 0.01 -0.17 0.02 0.07 -0.04 -0.04 0.00 -0.04 -0.01 7 1 -0.28 -0.40 0.18 -0.11 -0.19 0.23 -0.05 -0.09 -0.01 8 1 -0.16 0.09 -0.07 0.16 0.42 0.04 -0.05 -0.06 -0.04 9 1 0.07 0.13 -0.04 0.18 0.37 0.07 0.16 -0.30 0.07 10 1 0.16 0.19 -0.04 -0.24 -0.17 0.11 -0.15 -0.30 0.07 11 1 -0.13 0.14 -0.07 0.00 0.33 0.06 -0.04 -0.07 0.01 12 1 -0.27 0.13 -0.21 0.19 -0.16 -0.14 -0.33 0.33 0.03 13 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.13 -0.02 0.03 0.04 0.00 -0.13 -0.08 0.30 -0.09 15 1 -0.17 0.06 -0.09 0.13 0.24 0.15 0.11 -0.26 0.06 16 1 -0.34 0.33 -0.12 0.07 -0.13 -0.21 0.27 -0.04 0.40 16 17 18 A A A Frequencies -- 1063.4494 1072.5780 1118.2527 Red. masses -- 2.3837 1.6262 1.5173 Frc consts -- 1.5883 1.1023 1.1179 IR Inten -- 13.7339 17.6278 14.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.02 0.07 0.00 0.07 -0.07 0.00 0.07 2 6 -0.06 -0.05 -0.05 -0.06 -0.02 -0.02 -0.01 -0.05 -0.06 3 8 -0.04 -0.07 -0.05 0.04 0.04 0.01 0.03 0.04 0.05 4 6 0.18 0.06 0.11 0.03 -0.05 0.00 0.01 0.03 -0.08 5 6 -0.12 0.06 -0.09 0.02 0.12 0.00 -0.04 -0.02 0.07 6 6 0.05 -0.11 0.06 -0.10 -0.09 -0.06 0.08 0.00 -0.06 7 1 0.18 -0.01 0.31 -0.39 -0.31 -0.22 0.07 -0.01 0.23 8 1 -0.17 -0.02 -0.06 -0.23 -0.17 -0.14 -0.24 0.05 -0.23 9 1 0.10 -0.01 0.09 -0.02 0.25 -0.04 -0.18 -0.25 -0.03 10 1 -0.31 0.19 0.04 0.01 0.50 -0.05 0.13 0.07 -0.07 11 1 0.25 -0.25 0.19 0.10 -0.01 0.04 -0.02 -0.17 -0.07 12 1 0.05 0.16 0.24 0.14 -0.11 0.03 -0.06 0.11 0.15 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.07 -0.29 -0.05 0.04 -0.03 -0.09 0.33 -0.10 -0.29 15 1 -0.25 -0.02 -0.17 0.10 -0.08 0.10 -0.32 0.42 -0.13 16 1 -0.20 0.30 0.08 0.27 -0.14 0.24 0.20 -0.22 -0.02 19 20 21 A A A Frequencies -- 1162.5183 1215.4270 1233.8703 Red. masses -- 2.9415 1.4217 1.5096 Frc consts -- 2.3421 1.2375 1.3541 IR Inten -- 96.7424 3.2893 91.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.13 0.02 -0.03 0.03 0.06 0.02 0.00 2 6 0.05 0.24 0.00 0.00 0.07 0.01 -0.11 -0.05 0.01 3 8 -0.12 -0.11 -0.03 0.01 0.01 -0.04 0.06 0.05 0.04 4 6 0.13 -0.06 0.00 -0.08 -0.04 0.08 -0.01 -0.05 -0.08 5 6 -0.03 0.09 0.07 0.07 0.02 -0.07 0.01 0.06 0.03 6 6 -0.03 -0.06 -0.12 -0.05 0.00 0.02 -0.04 -0.04 -0.01 7 1 0.25 0.15 0.29 0.27 0.25 0.07 0.20 0.15 0.13 8 1 -0.23 0.01 -0.23 -0.26 -0.31 -0.12 0.03 0.01 0.04 9 1 -0.21 0.24 -0.07 0.20 -0.25 0.04 -0.08 0.29 -0.05 10 1 0.18 -0.28 -0.03 -0.07 0.03 0.04 0.11 -0.47 0.03 11 1 -0.08 -0.21 -0.14 0.24 0.20 0.26 0.01 -0.04 -0.06 12 1 -0.24 0.12 -0.11 -0.15 -0.11 -0.38 -0.06 0.00 -0.02 13 17 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.12 0.22 0.10 0.25 -0.14 -0.17 0.29 -0.28 -0.27 15 1 0.20 0.11 0.20 -0.20 0.15 -0.13 0.13 -0.20 0.07 16 1 0.03 -0.09 -0.10 0.03 -0.04 0.02 -0.35 0.31 -0.16 22 23 24 A A A Frequencies -- 1291.2622 1300.5539 1323.1887 Red. masses -- 1.2927 1.3036 1.1532 Frc consts -- 1.2699 1.2991 1.1896 IR Inten -- 15.8958 27.8008 5.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.01 -0.03 -0.02 -0.01 0.01 -0.04 2 6 0.00 0.06 0.04 -0.04 0.07 0.05 0.03 0.00 0.01 3 8 -0.05 -0.04 -0.01 -0.02 -0.04 -0.03 0.01 0.03 -0.03 4 6 0.05 0.01 0.00 0.00 0.03 0.03 0.02 -0.04 -0.01 5 6 0.01 -0.02 -0.03 -0.02 -0.05 0.04 -0.06 0.02 0.04 6 6 -0.04 0.00 0.07 0.02 0.03 -0.07 0.02 -0.01 0.02 7 1 -0.06 -0.01 -0.10 -0.12 -0.08 -0.05 -0.20 -0.18 -0.07 8 1 0.16 -0.03 0.19 0.19 0.23 0.03 0.22 0.16 0.16 9 1 0.05 0.32 0.00 -0.07 -0.31 0.01 -0.16 0.14 -0.03 10 1 -0.04 -0.08 0.02 0.02 0.45 -0.06 -0.01 -0.21 0.03 11 1 -0.28 0.02 -0.22 0.13 -0.04 0.13 0.42 -0.17 0.28 12 1 0.13 -0.01 0.13 -0.04 0.05 0.01 -0.45 0.15 -0.35 13 17 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.54 0.04 -0.32 0.43 -0.15 -0.27 0.04 -0.01 0.01 15 1 -0.25 0.07 -0.23 0.30 -0.21 0.17 -0.10 0.02 -0.10 16 1 0.22 -0.14 0.21 -0.19 0.10 -0.16 0.18 -0.12 0.13 25 26 27 A A A Frequencies -- 1376.4184 1391.5759 1404.4815 Red. masses -- 1.2905 1.4588 1.4556 Frc consts -- 1.4404 1.6645 1.6917 IR Inten -- 2.1634 6.9728 0.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.13 -0.10 0.06 -0.01 0.04 -0.02 2 6 0.00 -0.02 0.02 -0.03 0.06 -0.05 0.01 -0.01 0.00 3 8 -0.03 -0.02 -0.04 0.02 0.00 0.03 -0.01 0.00 0.00 4 6 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.02 5 6 -0.02 0.09 -0.01 -0.01 0.01 0.01 0.00 0.15 0.01 6 6 0.08 0.04 0.04 -0.03 0.03 -0.01 -0.05 -0.09 -0.05 7 1 -0.32 -0.27 -0.18 -0.23 -0.13 -0.19 0.10 0.02 0.13 8 1 -0.21 -0.15 -0.14 0.25 0.12 0.16 0.35 0.32 0.21 9 1 0.01 -0.21 0.02 -0.05 -0.14 -0.02 0.04 -0.67 0.05 10 1 0.01 -0.40 0.04 -0.02 0.06 0.01 0.08 -0.21 0.00 11 1 0.17 -0.10 0.13 -0.10 0.04 -0.08 -0.12 0.11 -0.07 12 1 0.25 -0.13 0.12 -0.04 0.03 -0.01 0.18 -0.13 0.07 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.19 0.45 -0.10 -0.25 -0.28 0.08 0.00 0.02 0.01 15 1 -0.03 0.03 -0.02 -0.47 0.26 -0.34 -0.03 -0.06 -0.02 16 1 -0.20 0.12 -0.15 -0.28 0.18 -0.21 0.21 -0.11 0.14 28 29 30 A A A Frequencies -- 1412.8213 1441.4535 1501.7999 Red. masses -- 1.3650 1.3621 1.0922 Frc consts -- 1.6053 1.6675 1.4514 IR Inten -- 2.1796 8.6378 2.3563 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.02 -0.01 -0.02 0.00 -0.06 -0.05 2 6 0.01 -0.07 -0.01 0.02 0.10 -0.02 0.00 -0.01 -0.01 3 8 -0.02 -0.01 -0.03 0.00 -0.05 0.01 0.00 0.01 0.00 4 6 -0.04 0.03 -0.02 -0.09 0.07 -0.07 0.00 0.00 0.00 5 6 0.03 -0.05 0.04 0.02 0.00 0.02 -0.05 0.00 0.00 6 6 -0.09 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 7 1 0.23 0.21 0.13 0.00 0.01 0.06 -0.03 -0.03 0.04 8 1 0.23 0.14 0.15 0.04 -0.08 0.04 0.04 -0.03 0.02 9 1 -0.06 0.19 -0.04 -0.01 0.13 -0.01 0.28 0.02 0.23 10 1 0.06 0.21 -0.02 0.08 -0.15 0.00 0.28 -0.01 -0.22 11 1 0.31 -0.11 0.23 0.38 -0.27 0.28 -0.02 -0.03 -0.01 12 1 0.15 -0.04 0.13 0.46 -0.17 0.27 -0.01 -0.01 -0.05 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.61 -0.02 -0.13 -0.50 0.07 -0.01 -0.03 -0.01 15 1 -0.18 0.16 -0.11 0.02 -0.02 0.00 0.28 0.52 0.08 16 1 -0.09 0.12 0.02 0.13 -0.12 0.07 -0.23 0.19 0.52 31 32 33 A A A Frequencies -- 1511.0935 1522.6659 1536.5371 Red. masses -- 1.0851 1.0956 1.0944 Frc consts -- 1.4598 1.4966 1.5224 IR Inten -- 5.2857 5.7948 3.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 0.02 0.02 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.00 0.03 0.03 0.01 -0.06 -0.03 5 6 -0.07 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 6 6 0.00 -0.02 0.03 -0.01 0.05 -0.05 0.00 0.03 -0.02 7 1 0.10 0.08 -0.30 -0.19 -0.12 0.48 -0.13 -0.08 0.28 8 1 -0.15 0.27 -0.06 0.27 -0.45 0.11 0.15 -0.29 0.06 9 1 0.41 0.09 0.35 0.16 0.02 0.13 0.12 0.03 0.10 10 1 0.43 0.00 -0.34 0.15 0.03 -0.13 0.11 -0.02 -0.10 11 1 0.03 -0.03 0.03 -0.17 -0.32 -0.05 0.23 0.56 0.05 12 1 -0.01 -0.01 -0.02 0.09 -0.11 -0.34 -0.23 0.20 0.51 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.05 0.00 -0.01 0.00 0.01 15 1 -0.17 -0.25 -0.06 -0.09 -0.16 -0.02 -0.04 -0.07 -0.01 16 1 0.11 -0.10 -0.27 0.06 -0.04 -0.17 0.04 -0.03 -0.07 34 35 36 A A A Frequencies -- 3036.4782 3044.4554 3056.3309 Red. masses -- 1.0698 1.0639 1.0667 Frc consts -- 5.8116 5.8098 5.8708 IR Inten -- 16.0987 24.7893 18.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.03 -0.05 5 6 0.01 0.00 0.00 0.06 0.00 -0.02 0.01 0.00 0.02 6 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.02 0.04 0.00 0.07 -0.09 0.00 0.02 -0.03 0.00 8 1 -0.05 0.00 0.09 0.04 0.01 -0.07 -0.01 0.00 0.01 9 1 -0.08 0.00 0.11 -0.49 0.01 0.66 -0.01 0.00 0.01 10 1 -0.04 -0.01 -0.07 -0.27 -0.05 -0.41 -0.17 -0.04 -0.24 11 1 0.01 0.00 -0.02 0.10 -0.02 -0.15 -0.49 0.09 0.74 12 1 0.00 0.00 0.00 0.01 0.01 0.00 0.17 0.27 -0.07 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.00 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 15 1 0.49 -0.08 -0.80 -0.07 0.01 0.12 0.00 0.00 0.01 16 1 -0.16 -0.19 0.04 0.02 0.03 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3059.7543 3088.8070 3102.7081 Red. masses -- 1.0614 1.0988 1.1038 Frc consts -- 5.8546 6.1769 6.2608 IR Inten -- 20.0874 32.9383 42.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.02 -0.02 -0.01 -0.08 0.00 0.00 -0.04 6 6 0.00 0.04 -0.05 -0.03 0.03 0.01 0.06 -0.04 -0.05 7 1 0.40 -0.50 -0.03 0.26 -0.33 -0.01 -0.39 0.50 0.01 8 1 -0.38 -0.01 0.63 0.06 0.01 -0.10 -0.32 -0.03 0.55 9 1 0.07 0.00 -0.09 -0.26 0.01 0.33 -0.18 0.00 0.23 10 1 -0.08 -0.01 -0.11 0.44 0.08 0.61 0.15 0.03 0.20 11 1 0.04 -0.01 -0.06 -0.11 0.02 0.16 -0.03 0.01 0.05 12 1 -0.02 -0.03 0.01 0.06 0.10 -0.02 0.05 0.08 -0.02 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 15 1 -0.01 0.00 0.02 0.02 0.00 -0.03 -0.04 0.01 0.07 16 1 0.05 0.07 -0.01 -0.01 -0.01 0.00 0.09 0.12 -0.01 40 41 42 A A A Frequencies -- 3121.1506 3132.6212 3157.3802 Red. masses -- 1.0949 1.1011 1.0898 Frc consts -- 6.2845 6.3664 6.4013 IR Inten -- 16.1967 32.1629 18.2182 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.07 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 -0.06 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 8 1 -0.07 -0.01 0.12 0.02 0.00 -0.03 0.00 0.00 0.00 9 1 -0.02 0.00 0.02 0.07 0.00 -0.09 0.00 0.00 0.00 10 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.18 -0.05 -0.27 0.00 0.00 0.00 12 1 0.01 0.02 0.00 0.45 0.80 -0.18 0.02 0.04 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.00 0.04 0.02 0.00 0.03 -0.55 0.02 -0.82 15 1 -0.13 0.03 0.22 0.00 0.00 -0.01 0.02 -0.01 -0.03 16 1 -0.58 -0.75 0.08 0.01 0.01 0.00 -0.03 -0.05 0.01 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 120.03419 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 534.289291027.005261194.16179 X 0.99936 -0.00305 0.03551 Y 0.00078 0.99797 0.06367 Z -0.03563 -0.06361 0.99734 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16211 0.08434 0.07253 Rotational constants (GHZ): 3.37784 1.75729 1.51130 Zero-point vibrational energy 362978.4 (Joules/Mol) 86.75393 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.71 275.73 417.74 514.20 562.36 (Kelvin) 656.05 720.89 794.81 1020.32 1188.90 1217.67 1275.66 1289.98 1353.58 1475.46 1530.06 1543.20 1608.91 1672.60 1748.73 1775.26 1857.84 1871.20 1903.77 1980.36 2002.16 2020.73 2032.73 2073.93 2160.75 2174.12 2190.77 2210.73 4368.81 4380.29 4397.37 4402.30 4444.10 4464.10 4490.63 4507.14 4542.76 Zero-point correction= 0.138251 (Hartree/Particle) Thermal correction to Energy= 0.144757 Thermal correction to Enthalpy= 0.145701 Thermal correction to Gibbs Free Energy= 0.107413 Sum of electronic and zero-point Energies= -731.236613 Sum of electronic and thermal Energies= -731.230107 Sum of electronic and thermal Enthalpies= -731.229163 Sum of electronic and thermal Free Energies= -731.267450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.836 24.753 80.584 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.262 Rotational 0.889 2.981 27.974 Vibrational 89.059 18.791 12.348 Vibration 1 0.613 1.919 2.879 Vibration 2 0.634 1.851 2.212 Vibration 3 0.686 1.692 1.472 Vibration 4 0.733 1.560 1.133 Vibration 5 0.759 1.490 0.997 Vibration 6 0.814 1.348 0.778 Vibration 7 0.856 1.248 0.656 Vibration 8 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.392131D-49 -49.406569 -113.762829 Total V=0 0.152907D+15 14.184428 32.660852 Vib (Bot) 0.261798D-62 -62.582034 -144.100459 Vib (Bot) 1 0.151239D+01 0.179663 0.413689 Vib (Bot) 2 0.104371D+01 0.018580 0.042781 Vib (Bot) 3 0.658520D+00 -0.181431 -0.417761 Vib (Bot) 4 0.513753D+00 -0.289245 -0.666012 Vib (Bot) 5 0.459042D+00 -0.338148 -0.778614 Vib (Bot) 6 0.374257D+00 -0.426830 -0.982812 Vib (Bot) 7 0.327717D+00 -0.484501 -1.115606 Vib (Bot) 8 0.283422D+00 -0.547566 -1.260817 Vib (V=0) 0.102085D+02 1.008963 2.323222 Vib (V=0) 1 0.209289D+01 0.320747 0.738548 Vib (V=0) 2 0.165729D+01 0.219400 0.505186 Vib (V=0) 3 0.132683D+01 0.122815 0.282793 Vib (V=0) 4 0.121690D+01 0.085254 0.196305 Vib (V=0) 5 0.117876D+01 0.071427 0.164466 Vib (V=0) 6 0.112455D+01 0.050981 0.117387 Vib (V=0) 7 0.109783D+01 0.040534 0.093334 Vib (V=0) 8 0.107474D+01 0.031304 0.072080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516907D+08 7.713413 17.760789 Rotational 0.289769D+06 5.462053 12.576841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026239 0.000062423 0.000013551 2 6 0.000068740 0.000064597 -0.000083145 3 8 0.000048303 0.000028537 0.000025725 4 6 -0.000039483 -0.000020699 0.000051936 5 6 0.000029384 0.000014093 -0.000064029 6 6 0.000008593 -0.000058261 -0.000016901 7 1 -0.000033853 0.000021262 0.000011205 8 1 -0.000000511 0.000023365 0.000023390 9 1 -0.000000522 0.000002748 0.000005373 10 1 0.000001151 0.000002330 0.000016413 11 1 -0.000003432 0.000002999 0.000006456 12 1 -0.000015927 -0.000024387 0.000018729 13 17 -0.000000187 -0.000055422 0.000019819 14 1 -0.000053399 -0.000036517 0.000037643 15 1 0.000017548 -0.000017983 -0.000016717 16 1 -0.000000166 -0.000009086 -0.000049448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083145 RMS 0.000033815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062696 RMS 0.000017608 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 --- 0.00469 0.00516 0.01071 0.02130 0.02468 Eigenvalues --- 0.03708 0.03930 0.04059 0.04198 0.04668 Eigenvalues --- 0.05218 0.05829 0.06430 0.06726 0.07092 Eigenvalues --- 0.07681 0.08251 0.08535 0.10206 0.10375 Eigenvalues --- 0.10880 0.12262 0.13885 0.15443 0.19527 Eigenvalues --- 0.20811 0.24381 0.25093 0.26301 0.26692 Eigenvalues --- 0.28601 0.30935 0.32939 0.33077 0.33398 Eigenvalues --- 0.33631 0.33857 0.34144 0.34573 0.34800 Eigenvalues --- 0.35327 0.39287 Angle between quadratic step and forces= 67.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051350 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88670 0.00002 0.00000 -0.00001 -0.00001 2.88670 R2 2.89853 -0.00003 0.00000 -0.00013 -0.00013 2.89840 R3 2.07815 0.00003 0.00000 0.00011 0.00011 2.07825 R4 2.06670 0.00001 0.00000 0.00003 0.00003 2.06673 R5 2.59710 0.00001 0.00000 0.00005 0.00005 2.59715 R6 3.57639 -0.00003 0.00000 -0.00015 -0.00015 3.57623 R7 2.05867 0.00006 0.00000 0.00017 0.00017 2.05884 R8 2.72209 -0.00005 0.00000 -0.00016 -0.00016 2.72194 R9 2.88504 0.00006 0.00000 0.00026 0.00026 2.88530 R10 2.07435 0.00001 0.00000 0.00004 0.00004 2.07439 R11 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06469 R12 2.90238 0.00002 0.00000 0.00002 0.00002 2.90241 R13 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07527 R14 2.07307 0.00000 0.00000 -0.00003 -0.00003 2.07304 R15 2.07107 -0.00001 0.00000 -0.00004 -0.00004 2.07104 R16 2.07250 0.00002 0.00000 0.00009 0.00009 2.07259 A1 1.95341 -0.00001 0.00000 -0.00004 -0.00004 1.95337 A2 1.84935 0.00000 0.00000 -0.00013 -0.00013 1.84922 A3 1.91462 0.00002 0.00000 0.00041 0.00041 1.91504 A4 1.91166 0.00000 0.00000 -0.00014 -0.00014 1.91152 A5 1.95412 -0.00001 0.00000 0.00003 0.00003 1.95415 A6 1.87614 -0.00001 0.00000 -0.00015 -0.00015 1.87599 A7 1.99327 0.00002 0.00000 0.00008 0.00008 1.99335 A8 1.89921 0.00003 0.00000 0.00025 0.00025 1.89946 A9 1.96760 0.00001 0.00000 0.00009 0.00009 1.96769 A10 1.93755 -0.00002 0.00000 -0.00006 -0.00006 1.93750 A11 1.86517 -0.00001 0.00000 0.00004 0.00004 1.86521 A12 1.79077 -0.00004 0.00000 -0.00047 -0.00047 1.79029 A13 2.02017 -0.00001 0.00000 0.00006 0.00006 2.02024 A14 1.95318 0.00000 0.00000 0.00004 0.00004 1.95322 A15 1.89383 0.00001 0.00000 0.00014 0.00014 1.89397 A16 1.82614 -0.00003 0.00000 -0.00020 -0.00020 1.82594 A17 1.93576 -0.00001 0.00000 -0.00012 -0.00012 1.93564 A18 1.95589 0.00002 0.00000 0.00012 0.00012 1.95601 A19 1.89459 0.00000 0.00000 0.00002 0.00002 1.89462 A20 1.92176 -0.00001 0.00000 -0.00039 -0.00039 1.92137 A21 1.90486 0.00000 0.00000 0.00001 0.00001 1.90487 A22 1.90676 0.00000 0.00000 -0.00002 -0.00002 1.90674 A23 1.91884 0.00001 0.00000 0.00013 0.00013 1.91897 A24 1.93895 0.00001 0.00000 0.00016 0.00016 1.93911 A25 1.87174 0.00000 0.00000 0.00012 0.00012 1.87186 A26 1.91495 0.00000 0.00000 -0.00010 -0.00010 1.91485 A27 1.91906 -0.00001 0.00000 0.00000 0.00000 1.91906 A28 1.91032 0.00000 0.00000 -0.00004 -0.00004 1.91028 A29 1.93345 0.00002 0.00000 0.00049 0.00049 1.93394 A30 1.91641 -0.00001 0.00000 -0.00026 -0.00026 1.91615 A31 1.86909 0.00000 0.00000 -0.00009 -0.00009 1.86900 D1 -0.86032 0.00001 0.00000 0.00019 0.00019 -0.86013 D2 1.31520 0.00002 0.00000 0.00037 0.00037 1.31557 D3 -2.99359 -0.00001 0.00000 0.00000 0.00000 -2.99359 D4 1.22245 0.00000 0.00000 -0.00008 -0.00008 1.22237 D5 -2.88521 0.00001 0.00000 0.00010 0.00010 -2.88511 D6 -0.91081 -0.00001 0.00000 -0.00027 -0.00027 -0.91109 D7 -3.04044 0.00001 0.00000 -0.00013 -0.00013 -3.04057 D8 -0.86492 0.00002 0.00000 0.00006 0.00006 -0.86486 D9 1.10948 -0.00001 0.00000 -0.00032 -0.00032 1.10916 D10 0.86897 -0.00001 0.00000 0.00052 0.00052 0.86949 D11 2.99960 0.00001 0.00000 0.00107 0.00107 3.00067 D12 -1.23499 0.00000 0.00000 0.00093 0.00093 -1.23406 D13 -1.17672 0.00000 0.00000 0.00079 0.00079 -1.17592 D14 0.95392 0.00001 0.00000 0.00134 0.00134 0.95525 D15 3.00251 0.00000 0.00000 0.00120 0.00120 3.00371 D16 3.02704 0.00001 0.00000 0.00106 0.00106 3.02810 D17 -1.12551 0.00003 0.00000 0.00160 0.00160 -1.12391 D18 0.92308 0.00002 0.00000 0.00147 0.00147 0.92455 D19 0.90681 0.00000 0.00000 -0.00053 -0.00053 0.90629 D20 -1.24816 -0.00005 0.00000 -0.00088 -0.00088 -1.24904 D21 3.09519 0.00002 0.00000 -0.00032 -0.00032 3.09487 D22 -0.96177 0.00000 0.00000 0.00013 0.00013 -0.96164 D23 1.17984 0.00000 0.00000 0.00010 0.00010 1.17994 D24 -3.08345 -0.00001 0.00000 0.00009 0.00009 -3.08336 D25 0.95681 0.00001 0.00000 0.00046 0.00046 0.95727 D26 -1.15095 0.00001 0.00000 0.00054 0.00054 -1.15041 D27 3.09070 0.00001 0.00000 0.00040 0.00040 3.09109 D28 -1.16078 0.00000 0.00000 0.00035 0.00035 -1.16043 D29 3.01465 0.00000 0.00000 0.00042 0.00042 3.01508 D30 0.97311 0.00000 0.00000 0.00028 0.00028 0.97339 D31 3.00196 -0.00001 0.00000 0.00032 0.00032 3.00228 D32 0.89420 -0.00001 0.00000 0.00039 0.00039 0.89460 D33 -1.14734 -0.00001 0.00000 0.00025 0.00025 -1.14708 D34 -0.92455 0.00000 0.00000 -0.00072 -0.00072 -0.92527 D35 -3.04658 0.00000 0.00000 -0.00097 -0.00097 -3.04755 D36 1.17571 0.00000 0.00000 -0.00099 -0.00099 1.17472 D37 1.17479 -0.00001 0.00000 -0.00087 -0.00087 1.17392 D38 -0.94724 0.00000 0.00000 -0.00112 -0.00112 -0.94836 D39 -3.00814 -0.00001 0.00000 -0.00114 -0.00114 -3.00928 D40 -3.03931 0.00000 0.00000 -0.00053 -0.00053 -3.03984 D41 1.12185 0.00000 0.00000 -0.00078 -0.00078 1.12106 D42 -0.93905 0.00000 0.00000 -0.00081 -0.00081 -0.93985 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.535837D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3743 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8925 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0894 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.4405 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0001 ! ! R10 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0982 -DE/DX = 0.0 ! ! R14 R(5,10) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9219 -DE/DX = 0.0 ! ! A2 A(2,1,15) 105.9599 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6998 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.5302 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.9629 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2058 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.8169 -DE/DX = 0.0 ! ! A9 A(1,2,14) 112.7352 -DE/DX = 0.0 ! ! A10 A(3,2,13) 111.0136 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.8663 -DE/DX = 0.0 ! ! A12 A(13,2,14) 102.6034 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7474 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.909 -DE/DX = 0.0 ! ! A15 A(3,4,11) 108.5085 -DE/DX = 0.0 ! ! A16 A(3,4,12) 104.6299 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.9111 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.0643 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.5523 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.109 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.1405 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.2495 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.9414 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0935 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.243 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.7185 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.9542 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4531 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.7784 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.8024 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.091 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -49.2928 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 75.3556 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -171.5199 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 70.0413 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -165.3103 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -52.1858 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -174.2045 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -49.5561 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 63.5684 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.7883 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.8647 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -70.7597 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -67.421 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 54.6554 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.0311 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.4366 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -64.487 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.8887 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 51.9566 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -71.5145 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) 177.3413 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -55.1055 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 67.5999 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -176.6688 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 54.8211 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.9444 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.0838 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.5076 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.7269 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.7551 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 171.9997 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 51.2342 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -65.7376 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -52.9729 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -174.5564 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 67.363 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 67.3105 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -54.273 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -172.3536 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -174.1394 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.2771 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:19:16 2017.