Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152941/Gau-31732.inp" -scrdir="/scratch/webmo-13362/152941/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31733. 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 eq 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 H 2 B12 1 A11 6 D10 0 Cl 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 1.52569 B2 1.38808 B3 1.43909 B4 1.52771 B5 1.53524 B6 1.09596 B7 1.09721 B8 1.0983 B9 1.09734 B10 1.0978 B11 1.09305 B12 1.40346 B13 1.09439 B14 1.09768 B15 1.09559 A1 113.44944 A2 114.22471 A3 111.7577 A4 110.63489 A5 110.39626 A6 109.06717 A7 109.80309 A8 111.12183 A9 109.01407 A10 104.96764 A11 107.72947 A12 112.82467 A13 107.6887 A14 109.01148 D1 55.87734 D2 -56.7804 D3 -53.18873 D4 174.19591 D5 -68.38937 D6 66.99348 D7 -174.48853 D8 65.86859 D9 -178.20865 D10 68.53759 D11 -173.64231 D12 67.31991 D13 -176.23817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 estimate D2E/DX2 ! ! R2 R(1,6) 1.5352 estimate D2E/DX2 ! ! R3 R(1,15) 1.0977 estimate D2E/DX2 ! ! R4 R(1,16) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.3881 estimate D2E/DX2 ! ! R6 R(2,13) 1.4035 estimate D2E/DX2 ! ! R7 R(2,14) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 1.4391 estimate D2E/DX2 ! ! R9 R(4,5) 1.5277 estimate D2E/DX2 ! ! R10 R(4,11) 1.0978 estimate D2E/DX2 ! ! R11 R(4,12) 1.0931 estimate D2E/DX2 ! ! R12 R(5,6) 1.536 estimate D2E/DX2 ! ! R13 R(5,9) 1.0983 estimate D2E/DX2 ! ! R14 R(5,10) 1.0973 estimate D2E/DX2 ! ! R15 R(6,7) 1.096 estimate D2E/DX2 ! ! R16 R(6,8) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.6349 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.6887 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.0115 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.2159 estimate D2E/DX2 ! ! A5 A(6,1,16) 111.576 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.5848 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4494 estimate D2E/DX2 ! ! A8 A(1,2,13) 107.7295 estimate D2E/DX2 ! ! A9 A(1,2,14) 112.8247 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.7756 estimate D2E/DX2 ! ! A11 A(3,2,14) 105.9147 estimate D2E/DX2 ! ! A12 A(13,2,14) 106.9534 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.2247 estimate D2E/DX2 ! ! A14 A(3,4,5) 111.7577 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.0141 estimate D2E/DX2 ! ! A16 A(3,4,12) 104.9676 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.6679 estimate D2E/DX2 ! ! A18 A(5,4,12) 111.8461 estimate D2E/DX2 ! ! A19 A(11,4,12) 108.3692 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.1028 estimate D2E/DX2 ! ! A21 A(4,5,9) 109.0618 estimate D2E/DX2 ! ! A22 A(4,5,10) 109.4134 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.8031 estimate D2E/DX2 ! ! A24 A(6,5,10) 111.1218 estimate D2E/DX2 ! ! A25 A(9,5,10) 107.2738 estimate D2E/DX2 ! ! A26 A(1,6,5) 109.6978 estimate D2E/DX2 ! ! A27 A(1,6,7) 110.3963 estimate D2E/DX2 ! ! A28 A(1,6,8) 109.0672 estimate D2E/DX2 ! ! A29 A(5,6,7) 110.9495 estimate D2E/DX2 ! ! A30 A(5,6,8) 109.5757 estimate D2E/DX2 ! ! A31 A(7,6,8) 107.0996 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1887 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 68.5376 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -173.6423 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 67.3199 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -170.9538 estimate D2E/DX2 ! ! D6 D(15,1,2,14) -53.1337 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -176.2382 estimate D2E/DX2 ! ! D8 D(16,1,2,13) -54.5119 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 63.3082 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 51.6289 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 174.1959 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -68.3894 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -67.3611 estimate D2E/DX2 ! ! D14 D(15,1,6,7) 55.2058 estimate D2E/DX2 ! ! D15 D(15,1,6,8) 172.6206 estimate D2E/DX2 ! ! D16 D(16,1,6,5) 173.1781 estimate D2E/DX2 ! ! D17 D(16,1,6,7) -64.2549 estimate D2E/DX2 ! ! D18 D(16,1,6,8) 53.1598 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.8773 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -64.6997 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -179.8337 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -56.7804 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 65.8686 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -178.2087 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 54.8943 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -65.6473 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 177.2957 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -66.8061 estimate D2E/DX2 ! ! D29 D(11,4,5,9) 172.6523 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 55.5953 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 172.256 estimate D2E/DX2 ! ! D32 D(12,4,5,9) 51.7144 estimate D2E/DX2 ! ! D33 D(12,4,5,10) -65.3425 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -53.1009 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -175.339 estimate D2E/DX2 ! ! D36 D(4,5,6,8) 66.6068 estimate D2E/DX2 ! ! D37 D(9,5,6,1) 66.9935 estimate D2E/DX2 ! ! D38 D(9,5,6,7) -55.2446 estimate D2E/DX2 ! ! D39 D(9,5,6,8) -173.2988 estimate D2E/DX2 ! ! D40 D(10,5,6,1) -174.4885 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 63.2734 estimate D2E/DX2 ! ! D42 D(10,5,6,8) -54.7808 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 1.525691 3 8 0 1.273440 0.000000 2.078063 4 6 0 2.108118 1.086431 1.637645 5 6 0 2.248468 1.112125 0.116616 6 6 0 0.860871 1.150278 -0.541036 7 1 0 0.942418 1.085864 -1.632056 8 1 0 0.370621 2.104271 -0.309926 9 1 0 2.789922 0.213708 -0.208865 10 1 0 2.850423 1.980528 -0.179508 11 1 0 1.687392 2.031927 2.003964 12 1 0 3.069075 0.922528 2.132073 13 1 0 -0.702975 1.137045 1.953077 14 17 0 -0.511249 -0.869538 1.950220 15 1 0 0.403237 -0.964911 -0.333524 16 1 0 -1.033599 0.067960 -0.356897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 O 2.437211 1.388080 0.000000 4 C 2.882079 2.374243 1.439093 0.000000 5 C 2.511181 2.877137 2.456577 1.527706 0.000000 6 C 1.535238 2.517061 2.890161 2.511245 1.536030 7 H 2.175054 3.469671 3.879904 3.471282 2.182730 8 H 2.159021 2.816879 3.308403 2.801415 2.166241 9 H 2.805879 3.292114 2.752349 2.153160 1.098300 10 H 3.475575 3.867183 3.392048 2.156958 1.097344 11 H 3.315402 2.684169 2.074988 1.097799 2.173229 12 H 3.849157 3.261591 2.019475 1.093051 2.184355 13 H 2.366760 1.403461 2.283574 2.829188 3.476237 14 Cl 2.195639 1.094393 1.989361 3.283992 3.860716 15 H 1.097676 2.133151 2.739353 3.316645 2.814530 16 H 1.095591 2.148740 3.355008 3.858221 3.476558 6 7 8 9 10 6 C 0.000000 7 H 1.095958 0.000000 8 H 1.097205 1.764123 0.000000 9 H 2.169963 2.489860 3.072044 0.000000 10 H 2.185940 2.559453 2.486310 1.768099 0.000000 11 H 2.817351 3.830230 2.663308 3.068893 2.474436 12 H 3.474701 4.326432 3.826425 2.461776 2.551583 13 H 2.943873 3.945011 2.685018 4.210329 4.229186 14 Cl 3.488370 4.332372 3.837902 4.090574 4.894839 15 H 2.174055 2.486480 3.069446 2.664760 3.832499 16 H 2.189596 2.562577 2.473985 3.829160 4.333013 11 12 13 14 15 11 H 0.000000 12 H 1.776577 0.000000 13 H 2.552892 3.782382 0.000000 14 Cl 3.640798 4.007904 2.015724 0.000000 15 H 4.011726 4.092467 3.297039 2.461882 0.000000 16 H 4.103002 4.874135 2.566756 2.544512 1.769708 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 -0.056322 1.282392 -0.162357 2 6 0 -0.790195 0.017272 0.271962 3 8 0 -0.195678 -1.150723 -0.185316 4 6 0 1.187158 -1.294135 0.186419 5 6 0 2.027954 -0.112150 -0.293019 6 6 0 1.428287 1.205268 0.220979 7 1 0 1.972166 2.067056 -0.182308 8 1 0 1.519102 1.248959 1.313546 9 1 0 2.048181 -0.108348 -1.391126 10 1 0 3.062331 -0.236783 0.051502 11 1 0 1.255151 -1.400984 1.276888 12 1 0 1.506865 -2.233340 -0.272321 13 1 0 -0.835187 0.009515 1.674680 14 17 0 -1.825698 -0.015095 -0.080719 15 1 0 -0.162754 1.372570 -1.251133 16 1 0 -0.544870 2.151875 0.291118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137442 1.9967600 1.4985781 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 428.7240956349 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= 1.77D-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) = -730.602665225 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.9992 ********************************************************************** 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 -- -101.51900 -19.14787 -10.28645 -10.22451 -10.18646 Alpha occ. eigenvalues -- -10.18494 -10.18332 -9.48926 -7.25402 -7.23504 Alpha occ. eigenvalues -- -7.23418 -1.15640 -1.00006 -0.80660 -0.73291 Alpha occ. eigenvalues -- -0.68198 -0.61162 -0.58511 -0.54068 -0.52628 Alpha occ. eigenvalues -- -0.50697 -0.46296 -0.43869 -0.41689 -0.38763 Alpha occ. eigenvalues -- -0.37496 -0.34321 -0.33904 -0.32325 -0.27897 Alpha occ. eigenvalues -- -0.26881 -0.21680 Alpha virt. eigenvalues -- 0.02693 0.09418 0.12480 0.12653 0.13628 Alpha virt. eigenvalues -- 0.15315 0.16299 0.16844 0.17377 0.18806 Alpha virt. eigenvalues -- 0.19657 0.21142 0.23500 0.24122 0.24466 Alpha virt. eigenvalues -- 0.27010 0.38772 0.41477 0.47556 0.49308 Alpha virt. eigenvalues -- 0.52279 0.53802 0.54460 0.57115 0.57491 Alpha virt. eigenvalues -- 0.60458 0.62051 0.64475 0.68792 0.69339 Alpha virt. eigenvalues -- 0.71366 0.73098 0.78766 0.81364 0.82988 Alpha virt. eigenvalues -- 0.84020 0.85632 0.86826 0.87973 0.88392 Alpha virt. eigenvalues -- 0.90763 0.93438 0.94782 0.95212 0.97086 Alpha virt. eigenvalues -- 0.97744 1.03459 1.09343 1.15180 1.17586 Alpha virt. eigenvalues -- 1.18774 1.32127 1.36674 1.39086 1.46406 Alpha virt. eigenvalues -- 1.52459 1.59976 1.64095 1.68568 1.73328 Alpha virt. eigenvalues -- 1.75087 1.80194 1.82218 1.86914 1.91209 Alpha virt. eigenvalues -- 1.92084 1.95808 2.00418 2.02874 2.04559 Alpha virt. eigenvalues -- 2.09817 2.14656 2.15196 2.25384 2.29319 Alpha virt. eigenvalues -- 2.35804 2.37483 2.40624 2.41406 2.46829 Alpha virt. eigenvalues -- 2.58428 2.63375 2.65345 2.73970 2.76301 Alpha virt. eigenvalues -- 2.79814 2.99898 3.29663 4.00090 4.16850 Alpha virt. eigenvalues -- 4.23185 4.32767 4.42607 4.54350 4.63915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.376122 0.428541 -0.064073 -0.011181 -0.041310 0.332132 2 C 0.428541 4.948356 0.129435 -0.007180 -0.022723 -0.038829 3 O -0.064073 0.129435 8.537687 0.201818 -0.037095 -0.006142 4 C -0.011181 -0.007180 0.201818 4.844929 0.364641 -0.044974 5 C -0.041310 -0.022723 -0.037095 0.364641 5.067344 0.376792 6 C 0.332132 -0.038829 -0.006142 -0.044974 0.376792 5.038963 7 H -0.031818 0.004537 -0.000157 0.004922 -0.032521 0.369028 8 H -0.038510 -0.005483 -0.000548 -0.003976 -0.038986 0.375139 9 H -0.002673 -0.001113 0.001595 -0.037150 0.369483 -0.043009 10 H 0.005248 0.000501 0.002947 -0.027624 0.356290 -0.032459 11 H -0.001241 -0.010015 -0.035793 0.364987 -0.049743 -0.008514 12 H -0.000205 0.005704 -0.033047 0.376689 -0.035553 0.005101 13 H -0.082754 0.357833 -0.055667 -0.001477 -0.001155 -0.002420 14 Cl -0.241158 0.165376 -0.161847 0.016192 0.003056 0.015051 15 H 0.346284 -0.040665 0.000055 -0.000191 -0.004113 -0.036498 16 H 0.345449 -0.023272 0.003158 0.000230 0.004664 -0.030341 7 8 9 10 11 12 1 C -0.031818 -0.038510 -0.002673 0.005248 -0.001241 -0.000205 2 C 0.004537 -0.005483 -0.001113 0.000501 -0.010015 0.005704 3 O -0.000157 -0.000548 0.001595 0.002947 -0.035793 -0.033047 4 C 0.004922 -0.003976 -0.037150 -0.027624 0.364987 0.376689 5 C -0.032521 -0.038986 0.369483 0.356290 -0.049743 -0.035553 6 C 0.369028 0.375139 -0.043009 -0.032459 -0.008514 0.005101 7 H 0.600804 -0.035729 -0.004360 -0.002162 -0.000097 -0.000157 8 H -0.035729 0.590564 0.005683 -0.003989 0.005148 -0.000068 9 H -0.004360 0.005683 0.598984 -0.032917 0.006094 -0.005974 10 H -0.002162 -0.003989 -0.032917 0.597103 -0.000465 -0.000041 11 H -0.000097 0.005148 0.006094 -0.000465 0.619990 -0.039872 12 H -0.000157 -0.000068 -0.005974 -0.000041 -0.039872 0.584264 13 H -0.000024 0.005439 0.000086 0.000041 0.011519 0.000070 14 Cl -0.000963 0.000556 -0.000155 -0.000078 0.001849 -0.002153 15 H -0.004207 0.005577 0.004465 0.000016 0.000274 -0.000006 16 H -0.002108 -0.003953 0.000003 -0.000100 0.000096 0.000012 13 14 15 16 1 C -0.082754 -0.241158 0.346284 0.345449 2 C 0.357833 0.165376 -0.040665 -0.023272 3 O -0.055667 -0.161847 0.000055 0.003158 4 C -0.001477 0.016192 -0.000191 0.000230 5 C -0.001155 0.003056 -0.004113 0.004664 6 C -0.002420 0.015051 -0.036498 -0.030341 7 H -0.000024 -0.000963 -0.004207 -0.002108 8 H 0.005439 0.000556 0.005577 -0.003953 9 H 0.000086 -0.000155 0.004465 0.000003 10 H 0.000041 -0.000078 0.000016 -0.000100 11 H 0.011519 0.001849 0.000274 0.000096 12 H 0.000070 -0.002153 -0.000006 0.000012 13 H 1.017149 -0.192814 0.005620 0.003361 14 Cl -0.192814 17.156096 0.017119 0.005502 15 H 0.005620 0.017119 0.596115 -0.032214 16 H 0.003361 0.005502 -0.032214 0.582323 Mulliken charges: 1 1 C -0.318853 2 C 0.108998 3 O -0.482327 4 C -0.040655 5 C -0.279074 6 C -0.269020 7 H 0.135013 8 H 0.143137 9 H 0.140959 10 H 0.137689 11 H 0.135781 12 H 0.145235 13 H -0.064808 14 Cl 0.218370 15 H 0.142367 16 H 0.147189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029298 2 C 0.044190 3 O -0.482327 4 C 0.240361 5 C -0.000426 6 C 0.009130 14 Cl 0.218370 Electronic spatial extent (au): = 828.1407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1055 Y= 1.0007 Z= -0.1747 Tot= 1.5013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7757 YY= -49.1314 ZZ= -50.1999 XY= -1.9796 XZ= -0.1629 YZ= -0.5745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2600 YY= -0.0957 ZZ= -1.1642 XY= -1.9796 XZ= -0.1629 YZ= -0.5745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0122 YYY= -3.5796 ZZZ= -5.8906 XYY= -0.8603 XXY= -3.4296 XXZ= 0.0014 XZZ= -3.0001 YZZ= -1.3442 YYZ= -0.5835 XYZ= -0.2618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.5109 YYYY= -317.6564 ZZZZ= -115.2279 XXXY= -1.4168 XXXZ= 3.8633 YYYX= -6.3484 YYYZ= 2.1487 ZZZX= 2.6199 ZZZY= -0.0172 XXYY= -160.6844 XXZZ= -125.4757 YYZZ= -72.1780 XXYZ= 0.4665 YYXZ= -1.8150 ZZXY= -0.1103 N-N= 4.287240956349D+02 E-N=-2.582787295937D+03 KE= 7.311967711600D+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 0.024314050 0.046554804 -0.040342616 2 6 0.828645328 1.540767210 -0.728615288 3 8 0.100218963 0.061113221 -0.001801860 4 6 0.006962805 -0.001180873 0.003830602 5 6 -0.001047984 -0.000428615 0.000215897 6 6 -0.000190260 -0.001263318 -0.007409816 7 1 0.001238542 0.001490971 -0.001131070 8 1 -0.000100297 0.000286297 -0.000109606 9 1 0.000106665 0.000062045 0.000005224 10 1 -0.000376787 0.000034343 -0.000096755 11 1 -0.000810486 0.001236217 0.000165106 12 1 0.001418554 0.001314538 -0.000372041 13 1 0.041290152 -0.006056569 -0.028927984 14 17 -1.002215021 -1.642843980 0.797974900 15 1 0.000785499 -0.001713924 0.004104586 16 1 -0.000239724 0.000627631 0.002510721 ------------------------------------------------------------------- Cartesian Forces: Max 1.642843980 RMS 0.407035509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.083035346 RMS 0.221435351 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 --- 0.00545 0.00646 0.01353 0.02607 0.03053 Eigenvalues --- 0.04069 0.04669 0.04837 0.05101 0.05209 Eigenvalues --- 0.05685 0.06105 0.06365 0.07569 0.07824 Eigenvalues --- 0.07904 0.07999 0.08939 0.11210 0.11731 Eigenvalues --- 0.12111 0.12777 0.14249 0.15286 0.17261 Eigenvalues --- 0.19784 0.22558 0.28217 0.28391 0.28456 Eigenvalues --- 0.29737 0.33871 0.33927 0.33940 0.33978 Eigenvalues --- 0.33993 0.34133 0.34174 0.34462 0.38528 Eigenvalues --- 0.45998 10.64691 RFO step: Lambda=-4.29030187D-01 EMin= 5.45355589D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04021471 RMS(Int)= 0.00137689 Iteration 2 RMS(Cart)= 0.00134679 RMS(Int)= 0.00074934 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00074934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88314 0.04403 0.00000 0.06186 0.06233 2.94547 R2 2.90118 0.00420 0.00000 0.00556 0.00574 2.90692 R3 2.07431 0.00055 0.00000 0.00071 0.00071 2.07502 R4 2.07037 -0.00055 0.00000 -0.00072 -0.00072 2.06965 R5 2.62309 0.09840 0.00000 0.11126 0.11170 2.73480 R6 2.65216 -0.03440 0.00000 -0.06018 -0.06018 2.59197 R7 2.06810 2.08304 0.00000 0.18807 0.18807 2.25617 R8 2.71949 0.00308 0.00000 0.00408 0.00392 2.72341 R9 2.88695 -0.00195 0.00000 -0.00376 -0.00420 2.88274 R10 2.07454 0.00143 0.00000 0.00186 0.00186 2.07640 R11 2.06557 0.00088 0.00000 0.00114 0.00114 2.06671 R12 2.90268 0.00003 0.00000 -0.00326 -0.00375 2.89893 R13 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 R14 2.07368 -0.00015 0.00000 -0.00020 -0.00020 2.07348 R15 2.07106 0.00113 0.00000 0.00147 0.00147 2.07253 R16 2.07342 0.00027 0.00000 0.00035 0.00035 2.07377 A1 1.93094 0.02373 0.00000 0.04003 0.04111 1.97205 A2 1.87952 -0.00772 0.00000 -0.01531 -0.01594 1.86358 A3 1.90261 -0.01084 0.00000 -0.01625 -0.01637 1.88624 A4 1.92363 -0.00488 0.00000 -0.00538 -0.00537 1.91826 A5 1.94737 -0.00567 0.00000 -0.01113 -0.01150 1.93586 A6 1.87771 0.00465 0.00000 0.00675 0.00671 1.88441 A7 1.98007 -0.04539 0.00000 -0.06566 -0.06640 1.91367 A8 1.88023 -0.01922 0.00000 -0.04239 -0.04480 1.83544 A9 1.96916 0.01233 0.00000 0.02336 0.02406 1.99322 A10 1.91595 -0.00296 0.00000 -0.01513 -0.01960 1.89634 A11 1.84856 0.04883 0.00000 0.08215 0.08226 1.93082 A12 1.86669 0.00961 0.00000 0.02274 0.02309 1.88978 A13 1.99360 0.02000 0.00000 0.03868 0.03959 2.03319 A14 1.95054 0.00105 0.00000 0.00269 0.00234 1.95288 A15 1.90265 -0.00030 0.00000 -0.00061 -0.00052 1.90213 A16 1.83203 0.00071 0.00000 0.00104 0.00119 1.83322 A17 1.93152 0.00099 0.00000 0.00079 0.00072 1.93224 A18 1.95208 -0.00266 0.00000 -0.00418 -0.00396 1.94813 A19 1.89140 0.00020 0.00000 0.00026 0.00023 1.89163 A20 1.92166 0.00938 0.00000 0.00624 0.00492 1.92657 A21 1.90349 -0.00360 0.00000 -0.00208 -0.00158 1.90191 A22 1.90962 -0.00202 0.00000 -0.00140 -0.00109 1.90853 A23 1.91643 -0.00206 0.00000 -0.00065 -0.00030 1.91612 A24 1.93944 -0.00352 0.00000 -0.00312 -0.00269 1.93675 A25 1.87228 0.00152 0.00000 0.00082 0.00061 1.87289 A26 1.91459 0.00639 0.00000 0.00807 0.00804 1.92263 A27 1.92678 0.00037 0.00000 0.00068 0.00058 1.92736 A28 1.90358 -0.00303 0.00000 -0.00307 -0.00295 1.90064 A29 1.93643 -0.00531 0.00000 -0.00613 -0.00592 1.93052 A30 1.91246 0.00068 0.00000 -0.00017 -0.00038 1.91207 A31 1.86924 0.00074 0.00000 0.00040 0.00039 1.86963 D1 -0.92832 0.02854 0.00000 0.05314 0.05147 -0.87685 D2 1.19621 -0.01805 0.00000 -0.03829 -0.03708 1.15913 D3 -3.03063 -0.01140 0.00000 -0.02398 -0.02421 -3.05484 D4 1.17495 0.03181 0.00000 0.06070 0.05911 1.23407 D5 -2.98371 -0.01478 0.00000 -0.03074 -0.02944 -3.01314 D6 -0.92736 -0.00814 0.00000 -0.01642 -0.01657 -0.94393 D7 -3.07594 0.02739 0.00000 0.05178 0.05023 -3.02571 D8 -0.95141 -0.01920 0.00000 -0.03966 -0.03832 -0.98974 D9 1.10494 -0.01255 0.00000 -0.02534 -0.02546 1.07948 D10 0.90109 0.00463 0.00000 0.00439 0.00404 0.90513 D11 3.04029 0.00249 0.00000 0.00255 0.00239 3.04268 D12 -1.19362 0.00179 0.00000 0.00159 0.00144 -1.19218 D13 -1.17567 0.00236 0.00000 0.00160 0.00123 -1.17444 D14 0.96352 0.00022 0.00000 -0.00025 -0.00041 0.96311 D15 3.01280 -0.00048 0.00000 -0.00120 -0.00136 3.01143 D16 3.02253 0.00342 0.00000 0.00388 0.00370 3.02623 D17 -1.12146 0.00128 0.00000 0.00204 0.00206 -1.11940 D18 0.92781 0.00058 0.00000 0.00108 0.00110 0.92892 D19 0.97524 -0.02465 0.00000 -0.04753 -0.04595 0.92930 D20 -1.12922 0.03269 0.00000 0.06187 0.06129 -1.06793 D21 -3.13869 -0.00302 0.00000 -0.00097 -0.00152 -3.14021 D22 -0.99100 -0.00363 0.00000 -0.00545 -0.00509 -0.99609 D23 1.14962 -0.00189 0.00000 -0.00309 -0.00297 1.14665 D24 -3.11033 -0.00143 0.00000 -0.00254 -0.00235 -3.11268 D25 0.95809 0.00094 0.00000 0.00198 0.00189 0.95998 D26 -1.14576 -0.00005 0.00000 0.00024 0.00022 -1.14554 D27 3.09439 0.00133 0.00000 0.00123 0.00101 3.09540 D28 -1.16599 -0.00009 0.00000 0.00036 0.00043 -1.16556 D29 3.01335 -0.00109 0.00000 -0.00139 -0.00124 3.01211 D30 0.97032 0.00029 0.00000 -0.00039 -0.00045 0.96987 D31 3.00643 0.00078 0.00000 0.00233 0.00233 3.00876 D32 0.90259 -0.00021 0.00000 0.00058 0.00066 0.90325 D33 -1.14044 0.00117 0.00000 0.00157 0.00144 -1.13900 D34 -0.92679 0.00126 0.00000 0.00051 0.00033 -0.92645 D35 -3.06024 -0.00001 0.00000 -0.00175 -0.00190 -3.06215 D36 1.16251 0.00188 0.00000 0.00160 0.00143 1.16394 D37 1.16926 0.00141 0.00000 0.00145 0.00129 1.17054 D38 -0.96420 0.00014 0.00000 -0.00080 -0.00095 -0.96515 D39 -3.02463 0.00203 0.00000 0.00254 0.00239 -3.02225 D40 -3.04540 -0.00019 0.00000 0.00012 0.00018 -3.04522 D41 1.10433 -0.00147 0.00000 -0.00213 -0.00206 1.10227 D42 -0.95610 0.00043 0.00000 0.00121 0.00128 -0.95483 Item Value Threshold Converged? Maximum Force 2.083035 0.000450 NO RMS Force 0.221435 0.000300 NO Maximum Displacement 0.238348 0.001800 NO RMS Displacement 0.040630 0.001200 NO Predicted change in Energy=-2.345877D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000711 0.009989 0.001310 2 6 0 -0.045176 -0.033287 1.558708 3 8 0 1.301317 0.016970 2.086716 4 6 0 2.130765 1.103499 1.630164 5 6 0 2.258713 1.121572 0.110165 6 6 0 0.870863 1.156015 -0.542513 7 1 0 0.955652 1.087631 -1.633824 8 1 0 0.381952 2.111944 -0.315719 9 1 0 2.799475 0.222030 -0.213356 10 1 0 2.857294 1.989388 -0.194016 11 1 0 1.711942 2.051114 1.996138 12 1 0 3.098517 0.944405 2.114133 13 1 0 -0.704988 1.110407 1.930104 14 17 0 -0.637377 -0.968934 2.005134 15 1 0 0.404087 -0.955772 -0.330820 16 1 0 -1.027585 0.091243 -0.366789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558675 0.000000 3 O 2.457752 1.447191 0.000000 4 C 2.895869 2.456035 1.441169 0.000000 5 C 2.519134 2.956329 2.458354 1.525482 0.000000 6 C 1.538273 2.582382 2.897509 2.512098 1.534047 7 H 2.178736 3.528509 3.886929 3.469115 2.177296 8 H 2.159645 2.880613 3.317505 2.803885 2.164358 9 H 2.814982 3.361166 2.752609 2.150053 1.098302 10 H 3.480839 3.948112 3.393115 2.154130 1.097237 11 H 3.327738 2.761075 2.077151 1.098783 2.172533 12 H 3.864396 3.338740 2.022576 1.093655 2.180034 13 H 2.330059 1.371613 2.290282 2.851580 3.477905 14 Cl 2.319646 1.193915 2.176511 3.478246 4.043323 15 H 1.098052 2.150148 2.756036 3.326781 2.819479 16 H 1.095213 2.165219 3.383635 3.871389 3.476897 6 7 8 9 10 6 C 0.000000 7 H 1.096734 0.000000 8 H 1.097392 1.765148 0.000000 9 H 2.167999 2.483280 3.070289 0.000000 10 H 2.182170 2.549991 2.481360 1.768409 0.000000 11 H 2.820171 3.831044 2.667819 3.067595 2.472330 12 H 3.473469 4.319672 3.827147 2.455292 2.545138 13 H 2.932443 3.931899 2.688538 4.202963 4.239616 14 Cl 3.644270 4.473167 3.989636 4.260522 5.079434 15 H 2.173095 2.485466 3.067833 2.671872 3.835480 16 H 2.183741 2.555660 2.464271 3.832367 4.327249 11 12 13 14 15 11 H 0.000000 12 H 1.778009 0.000000 13 H 2.594387 3.811571 0.000000 14 Cl 3.826234 4.198768 2.081792 0.000000 15 H 4.020769 4.104683 3.257441 2.557637 0.000000 16 H 4.114550 4.889537 2.533472 2.627215 1.774041 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 -0.032903 1.276478 -0.155787 2 6 0 -0.815086 -0.000172 0.277599 3 8 0 -0.112840 -1.179852 -0.180185 4 6 0 1.277075 -1.283391 0.186397 5 6 0 2.083752 -0.082174 -0.296765 6 6 0 1.458949 1.221948 0.215277 7 1 0 1.987606 2.090638 -0.195484 8 1 0 1.555649 1.271566 1.307274 9 1 0 2.099272 -0.080877 -1.394956 10 1 0 3.121997 -0.180513 0.044273 11 1 0 1.352086 -1.388310 1.277585 12 1 0 1.623457 -2.212940 -0.274079 13 1 0 -0.797241 0.016428 1.648995 14 17 0 -1.953409 -0.022344 -0.081794 15 1 0 -0.144448 1.362062 -1.244800 16 1 0 -0.518421 2.144479 0.302839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4808428 1.8208024 1.3932553 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 415.0866781437 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= 2.65D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000466 -0.001013 -0.006685 Ang= 0.78 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) = -730.934838735 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0017 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 0.014787564 0.025758180 -0.014727388 2 6 0.537935313 0.960231502 -0.433111459 3 8 0.031072322 0.022806774 -0.002872904 4 6 -0.006031731 -0.006246909 0.002938062 5 6 -0.000069311 -0.000095622 -0.000284550 6 6 -0.001422180 -0.002493634 0.000025068 7 1 -0.000277036 0.000470699 -0.000222606 8 1 -0.000025826 0.000869030 -0.000262960 9 1 0.000028440 0.000113539 0.000009019 10 1 0.000105802 0.000166640 -0.000395682 11 1 -0.000557169 0.001815553 -0.000088697 12 1 0.000267347 0.000390287 0.000383944 13 1 0.041277313 -0.023481354 -0.023271159 14 17 -0.616138861 -0.977960355 0.469142303 15 1 -0.000099549 -0.001730093 0.002141353 16 1 -0.000852439 -0.000614237 0.000597655 ------------------------------------------------------------------- Cartesian Forces: Max 0.977960355 RMS 0.248354124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.247441736 RMS 0.132443080 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= -3.32D-01 DEPred=-2.35D-01 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2052D-01 Trust test= 1.42D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.546 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06668360 RMS(Int)= 0.01900448 Iteration 2 RMS(Cart)= 0.01921621 RMS(Int)= 0.00437606 Iteration 3 RMS(Cart)= 0.00011106 RMS(Int)= 0.00437464 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00437464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94547 0.01489 0.12466 0.00000 0.12683 3.07230 R2 2.90692 -0.00297 0.01147 0.00000 0.01255 2.91947 R3 2.07502 0.00083 0.00142 0.00000 0.00142 2.07644 R4 2.06965 0.00056 -0.00143 0.00000 -0.00143 2.06822 R5 2.73480 0.02532 0.22341 0.00000 0.22553 2.96032 R6 2.59197 -0.04573 -0.12037 0.00000 -0.12037 2.47160 R7 2.25617 1.24744 0.37614 0.00000 0.37614 2.63231 R8 2.72341 -0.00594 0.00784 0.00000 0.00678 2.73020 R9 2.88274 -0.00076 -0.00840 0.00000 -0.01046 2.87228 R10 2.07640 0.00175 0.00372 0.00000 0.00372 2.08012 R11 2.06671 0.00035 0.00228 0.00000 0.00228 2.06899 R12 2.89893 -0.00165 -0.00749 0.00000 -0.01002 2.88891 R13 2.07549 -0.00008 0.00001 0.00000 0.00001 2.07549 R14 2.07348 0.00030 -0.00040 0.00000 -0.00040 2.07307 R15 2.07253 0.00017 0.00293 0.00000 0.00293 2.07546 R16 2.07377 0.00071 0.00070 0.00000 0.00070 2.07447 A1 1.97205 0.00825 0.08222 0.00000 0.08702 2.05907 A2 1.86358 -0.00391 -0.03188 0.00000 -0.03524 1.82834 A3 1.88624 -0.00343 -0.03273 0.00000 -0.03274 1.85351 A4 1.91826 -0.00040 -0.01073 0.00000 -0.01008 1.90818 A5 1.93586 -0.00209 -0.02301 0.00000 -0.02485 1.91102 A6 1.88441 0.00126 0.01341 0.00000 0.01279 1.89720 A7 1.91367 -0.01242 -0.13279 0.00000 -0.13500 1.77867 A8 1.83544 -0.01361 -0.08959 0.00000 -0.10223 1.73321 A9 1.99322 0.01327 0.04812 0.00000 0.05026 2.04348 A10 1.89634 -0.00749 -0.03920 0.00000 -0.06486 1.83149 A11 1.93082 0.00708 0.16452 0.00000 0.16324 2.09406 A12 1.88978 0.01158 0.04618 0.00000 0.04819 1.93797 A13 2.03319 0.00521 0.07918 0.00000 0.08304 2.11623 A14 1.95288 0.00343 0.00469 0.00000 0.00218 1.95506 A15 1.90213 0.00004 -0.00105 0.00000 -0.00042 1.90171 A16 1.83322 -0.00184 0.00237 0.00000 0.00345 1.83667 A17 1.93224 -0.00143 0.00145 0.00000 0.00128 1.93353 A18 1.94813 -0.00061 -0.00791 0.00000 -0.00660 1.94153 A19 1.89163 0.00035 0.00045 0.00000 0.00021 1.89183 A20 1.92657 0.00030 0.00983 0.00000 0.00224 1.92881 A21 1.90191 -0.00057 -0.00315 0.00000 -0.00020 1.90171 A22 1.90853 0.00058 -0.00218 0.00000 -0.00050 1.90803 A23 1.91612 0.00079 -0.00061 0.00000 0.00128 1.91740 A24 1.93675 -0.00109 -0.00539 0.00000 -0.00287 1.93388 A25 1.87289 -0.00001 0.00121 0.00000 0.00001 1.87290 A26 1.92263 0.00129 0.01608 0.00000 0.01571 1.93834 A27 1.92736 0.00003 0.00117 0.00000 0.00062 1.92798 A28 1.90064 -0.00049 -0.00589 0.00000 -0.00508 1.89556 A29 1.93052 -0.00077 -0.01183 0.00000 -0.01033 1.92019 A30 1.91207 -0.00003 -0.00076 0.00000 -0.00211 1.90997 A31 1.86963 -0.00007 0.00077 0.00000 0.00067 1.87030 D1 -0.87685 0.00973 0.10294 0.00000 0.09246 -0.78439 D2 1.15913 -0.01228 -0.07416 0.00000 -0.06646 1.09266 D3 -3.05484 0.00031 -0.04843 0.00000 -0.05009 -3.10493 D4 1.23407 0.01160 0.11823 0.00000 0.10801 1.34208 D5 -3.01314 -0.01042 -0.05887 0.00000 -0.05091 -3.06405 D6 -0.94393 0.00217 -0.03315 0.00000 -0.03453 -0.97847 D7 -3.02571 0.00937 0.10045 0.00000 0.09083 -2.93488 D8 -0.98974 -0.01264 -0.07665 0.00000 -0.06810 -1.05783 D9 1.07948 -0.00006 -0.05092 0.00000 -0.05172 1.02776 D10 0.90513 0.00070 0.00807 0.00000 0.00576 0.91089 D11 3.04268 0.00062 0.00478 0.00000 0.00380 3.04648 D12 -1.19218 0.00026 0.00288 0.00000 0.00195 -1.19023 D13 -1.17444 0.00056 0.00247 0.00000 0.00018 -1.17426 D14 0.96311 0.00047 -0.00082 0.00000 -0.00179 0.96133 D15 3.01143 0.00011 -0.00273 0.00000 -0.00364 3.00780 D16 3.02623 0.00056 0.00740 0.00000 0.00595 3.03218 D17 -1.11940 0.00048 0.00411 0.00000 0.00399 -1.11542 D18 0.92892 0.00012 0.00221 0.00000 0.00214 0.93106 D19 0.92930 -0.01040 -0.09189 0.00000 -0.08163 0.84767 D20 -1.06793 0.01647 0.12259 0.00000 0.11550 -0.95243 D21 -3.14021 0.00276 -0.00303 0.00000 -0.00521 3.13776 D22 -0.99609 -0.00036 -0.01018 0.00000 -0.00831 -1.00440 D23 1.14665 0.00014 -0.00595 0.00000 -0.00552 1.14113 D24 -3.11268 -0.00038 -0.00470 0.00000 -0.00370 -3.11637 D25 0.95998 0.00178 0.00379 0.00000 0.00312 0.96310 D26 -1.14554 0.00099 0.00045 0.00000 0.00028 -1.14526 D27 3.09540 0.00100 0.00202 0.00000 0.00066 3.09606 D28 -1.16556 0.00036 0.00086 0.00000 0.00123 -1.16432 D29 3.01211 -0.00043 -0.00248 0.00000 -0.00161 3.01050 D30 0.96987 -0.00042 -0.00091 0.00000 -0.00123 0.96864 D31 3.00876 0.00131 0.00466 0.00000 0.00454 3.01331 D32 0.90325 0.00052 0.00132 0.00000 0.00170 0.90494 D33 -1.13900 0.00053 0.00289 0.00000 0.00208 -1.13692 D34 -0.92645 0.00046 0.00066 0.00000 -0.00037 -0.92682 D35 -3.06215 0.00008 -0.00381 0.00000 -0.00478 -3.06692 D36 1.16394 0.00064 0.00286 0.00000 0.00181 1.16575 D37 1.17054 0.00044 0.00257 0.00000 0.00163 1.17217 D38 -0.96515 0.00006 -0.00190 0.00000 -0.00278 -0.96793 D39 -3.02225 0.00062 0.00477 0.00000 0.00380 -3.01845 D40 -3.04522 0.00025 0.00036 0.00000 0.00068 -3.04454 D41 1.10227 -0.00013 -0.00411 0.00000 -0.00373 1.09854 D42 -0.95483 0.00043 0.00256 0.00000 0.00286 -0.95197 Item Value Threshold Converged? Maximum Force 1.247442 0.000450 NO RMS Force 0.132443 0.000300 NO Maximum Displacement 0.503370 0.001800 NO RMS Displacement 0.083287 0.001200 NO Predicted change in Energy=-1.388888D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005736 0.031828 0.011464 2 6 0 -0.135210 -0.107994 1.625087 3 8 0 1.350100 0.056934 2.094857 4 6 0 2.173328 1.141050 1.610801 5 6 0 2.282902 1.140299 0.094809 6 6 0 0.893704 1.168127 -0.542704 7 1 0 0.979604 1.090453 -1.634869 8 1 0 0.410372 2.129044 -0.323354 9 1 0 2.821523 0.237648 -0.223596 10 1 0 2.876500 2.005037 -0.226643 11 1 0 1.757951 2.094318 1.971901 12 1 0 3.151439 0.990859 2.079271 13 1 0 -0.701601 1.041172 1.888271 14 17 0 -0.903750 -1.165876 2.105261 15 1 0 0.405649 -0.936623 -0.319508 16 1 0 -1.012086 0.141938 -0.375509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.625791 0.000000 3 O 2.479611 1.566535 0.000000 4 C 2.913195 2.624817 1.444757 0.000000 5 C 2.533997 3.122059 2.458454 1.519947 0.000000 6 C 1.544915 2.717806 2.898237 2.505146 1.528747 7 H 2.186210 3.647793 3.887966 3.458599 2.166300 8 H 2.161978 3.016360 3.320313 2.797339 2.158437 9 H 2.833067 3.504193 2.751903 2.145065 1.098304 10 H 3.491637 4.118762 3.393282 2.148749 1.097024 11 H 3.341771 2.924811 2.081441 1.100751 2.170070 12 H 3.884715 3.495114 2.029108 1.094862 2.171354 13 H 2.245329 1.307917 2.284924 2.890014 3.483330 14 Cl 2.577915 1.392958 2.564217 3.877474 4.417591 15 H 1.098804 2.181881 2.776382 3.341781 2.830078 16 H 1.094456 2.198582 3.419043 3.884651 3.474892 6 7 8 9 10 6 C 0.000000 7 H 1.098287 0.000000 8 H 1.097765 1.767135 0.000000 9 H 2.164280 2.472172 3.066102 0.000000 10 H 2.175268 2.533332 2.471137 1.768246 0.000000 11 H 2.815669 3.823919 2.661836 3.065717 2.468344 12 H 3.464613 4.303675 3.818576 2.445275 2.534046 13 H 2.910456 3.904022 2.703929 4.185455 4.266696 14 Cl 3.961076 4.756743 4.299021 4.612061 5.457357 15 H 2.172092 2.483673 3.065673 2.687853 3.842796 16 H 2.170957 2.540176 2.444319 3.837811 4.314440 11 12 13 14 15 11 H 0.000000 12 H 1.780719 0.000000 13 H 2.676846 3.858099 0.000000 14 Cl 4.210855 4.593118 2.226883 0.000000 15 H 4.033098 4.124159 3.164168 2.765246 0.000000 16 H 4.122527 4.907296 2.455549 2.806481 1.782247 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 0.019001 1.255484 -0.140010 2 6 0 -0.868116 -0.040821 0.279294 3 8 0 0.055817 -1.223681 -0.169282 4 6 0 1.455724 -1.257695 0.186283 5 6 0 2.198630 -0.026284 -0.305609 6 6 0 1.524422 1.246423 0.206959 7 1 0 2.020952 2.130791 -0.214451 8 1 0 1.632794 1.303182 1.297886 9 1 0 2.205336 -0.028576 -1.403891 10 1 0 3.242784 -0.075217 0.027270 11 1 0 1.544895 -1.357135 1.278900 12 1 0 1.848074 -2.168959 -0.276729 13 1 0 -0.730770 0.020205 1.578547 14 17 0 -2.213307 -0.032583 -0.082268 15 1 0 -0.102795 1.337616 -1.228950 16 1 0 -0.459559 2.118806 0.332737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4652636 1.5191614 1.2065405 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 392.2735126323 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= 4.51D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000064 -0.001636 -0.011285 Ang= 1.31 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) = -731.218110522 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0046 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 -0.003373302 -0.010622425 0.013096073 2 6 0.226931118 0.413383694 -0.174440949 3 8 -0.024955833 -0.025042277 0.010907617 4 6 -0.023797747 -0.008647883 0.001384657 5 6 0.002019007 0.000365251 -0.001380819 6 6 -0.003247998 -0.002846730 0.012307556 7 1 -0.003303904 -0.001575351 0.001357698 8 1 0.000138858 0.001782712 -0.000699743 9 1 -0.000167908 0.000070370 0.000088870 10 1 0.000746591 0.000443682 -0.000946779 11 1 0.000549776 0.002518420 -0.000772378 12 1 -0.001677081 -0.001594081 0.002128595 13 1 0.033289579 -0.048579829 -0.006757753 14 17 -0.199826683 -0.315939388 0.147818660 15 1 -0.001577420 -0.000796709 -0.001770228 16 1 -0.001747054 -0.002919455 -0.002321076 ------------------------------------------------------------------- Cartesian Forces: Max 0.413383694 RMS 0.093593862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.401144837 RMS 0.043968747 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 1.107 exceeds DXMaxT= 0.505 scaled by 0.911 Quartic linear search produced a step of 1.82257. Iteration 1 RMS(Cart)= 0.09726204 RMS(Int)= 0.05678206 Iteration 2 RMS(Cart)= 0.04283120 RMS(Int)= 0.03190812 Iteration 3 RMS(Cart)= 0.02035640 RMS(Int)= 0.01536123 Iteration 4 RMS(Cart)= 0.00755203 RMS(Int)= 0.01321239 Iteration 5 RMS(Cart)= 0.00000362 RMS(Int)= 0.01321239 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01321239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07230 -0.02581 0.23116 0.00000 0.23567 3.30797 R2 2.91947 -0.01218 0.02288 0.00000 0.02658 2.94604 R3 2.07644 0.00066 0.00259 0.00000 0.00259 2.07903 R4 2.06822 0.00215 -0.00261 0.00000 -0.00261 2.06562 R5 2.96032 -0.04433 0.41104 0.00000 0.41515 3.37547 R6 2.47160 -0.05845 -0.21938 0.00000 -0.21938 2.25223 R7 2.63231 0.40114 0.68554 0.00000 0.68554 3.31784 R8 2.73020 -0.01616 0.01236 0.00000 0.00848 2.73868 R9 2.87228 0.00370 -0.01906 0.00000 -0.02273 2.84955 R10 2.08012 0.00172 0.00678 0.00000 0.00678 2.08689 R11 2.06899 -0.00037 0.00416 0.00000 0.00416 2.07315 R12 2.88891 -0.00007 -0.01825 0.00000 -0.02476 2.86415 R13 2.07549 -0.00016 0.00001 0.00000 0.00001 2.07550 R14 2.07307 0.00103 -0.00073 0.00000 -0.00073 2.07234 R15 2.07546 -0.00150 0.00535 0.00000 0.00535 2.08081 R16 2.07447 0.00136 0.00128 0.00000 0.00128 2.07576 A1 2.05907 -0.01993 0.15860 0.00000 0.16580 2.22487 A2 1.82834 0.00517 -0.06422 0.00000 -0.07269 1.75565 A3 1.85351 0.00817 -0.05967 0.00000 -0.05691 1.79659 A4 1.90818 0.00694 -0.01838 0.00000 -0.01393 1.89425 A5 1.91102 0.00436 -0.04528 0.00000 -0.04884 1.86218 A6 1.89720 -0.00427 0.02330 0.00000 0.01947 1.91667 A7 1.77867 0.03255 -0.24605 0.00000 -0.24199 1.53668 A8 1.73321 0.00579 -0.18632 0.00000 -0.21790 1.51531 A9 2.04348 -0.00060 0.09161 0.00000 0.08731 2.13080 A10 1.83149 -0.00358 -0.11821 0.00000 -0.18799 1.64350 A11 2.09406 -0.03565 0.29752 0.00000 0.28398 2.37803 A12 1.93797 0.00862 0.08783 0.00000 0.09431 2.03228 A13 2.11623 -0.02204 0.15135 0.00000 0.15618 2.27241 A14 1.95506 0.00645 0.00397 0.00000 -0.00624 1.94882 A15 1.90171 0.00150 -0.00076 0.00000 0.00133 1.90305 A16 1.83667 -0.00652 0.00628 0.00000 0.01103 1.84770 A17 1.93353 -0.00434 0.00234 0.00000 0.00330 1.93683 A18 1.94153 0.00236 -0.01203 0.00000 -0.00831 1.93322 A19 1.89183 0.00038 0.00038 0.00000 -0.00060 1.89123 A20 1.92881 -0.00528 0.00407 0.00000 -0.01808 1.91073 A21 1.90171 0.00141 -0.00036 0.00000 0.00876 1.91048 A22 1.90803 0.00213 -0.00092 0.00000 0.00343 1.91146 A23 1.91740 0.00303 0.00234 0.00000 0.00715 1.92455 A24 1.93388 -0.00015 -0.00522 0.00000 0.00284 1.93672 A25 1.87290 -0.00097 0.00002 0.00000 -0.00347 1.86942 A26 1.93834 0.00026 0.02864 0.00000 0.02594 1.96429 A27 1.92798 -0.00321 0.00113 0.00000 -0.00037 1.92761 A28 1.89556 0.00156 -0.00926 0.00000 -0.00600 1.88956 A29 1.92019 0.00396 -0.01882 0.00000 -0.01312 1.90707 A30 1.90997 -0.00242 -0.00384 0.00000 -0.00816 1.90180 A31 1.87030 -0.00022 0.00122 0.00000 0.00064 1.87094 D1 -0.78439 -0.01063 0.16851 0.00000 0.13497 -0.64942 D2 1.09266 -0.00504 -0.12114 0.00000 -0.09652 0.99614 D3 -3.10493 0.00913 -0.09129 0.00000 -0.09746 3.08079 D4 1.34208 -0.01027 0.19686 0.00000 0.16263 1.50471 D5 -3.06405 -0.00469 -0.09279 0.00000 -0.06887 -3.13292 D6 -0.97847 0.00948 -0.06294 0.00000 -0.06981 -1.04827 D7 -2.93488 -0.00931 0.16554 0.00000 0.13526 -2.79962 D8 -1.05783 -0.00372 -0.12411 0.00000 -0.09623 -1.15406 D9 1.02776 0.01045 -0.09426 0.00000 -0.09717 0.93059 D10 0.91089 -0.00326 0.01050 0.00000 0.00315 0.91404 D11 3.04648 -0.00026 0.00693 0.00000 0.00411 3.05059 D12 -1.19023 -0.00143 0.00355 0.00000 0.00113 -1.18910 D13 -1.17426 -0.00174 0.00032 0.00000 -0.00757 -1.18183 D14 0.96133 0.00125 -0.00325 0.00000 -0.00661 0.95472 D15 3.00780 0.00008 -0.00663 0.00000 -0.00958 2.99821 D16 3.03218 -0.00331 0.01085 0.00000 0.00474 3.03692 D17 -1.11542 -0.00031 0.00727 0.00000 0.00570 -1.10972 D18 0.93106 -0.00149 0.00390 0.00000 0.00272 0.93378 D19 0.84767 0.00756 -0.14877 0.00000 -0.11480 0.73287 D20 -0.95243 -0.00817 0.21051 0.00000 0.17266 -0.77977 D21 3.13776 0.00968 -0.00950 0.00000 -0.01143 3.12634 D22 -1.00440 0.00265 -0.01514 0.00000 -0.01137 -1.01578 D23 1.14113 0.00253 -0.01005 0.00000 -0.01043 1.13071 D24 -3.11637 0.00031 -0.00674 0.00000 -0.00474 -3.12111 D25 0.96310 0.00438 0.00569 0.00000 0.00245 0.96555 D26 -1.14526 0.00302 0.00050 0.00000 -0.00063 -1.14589 D27 3.09606 0.00217 0.00120 0.00000 -0.00343 3.09263 D28 -1.16432 0.00103 0.00225 0.00000 0.00275 -1.16158 D29 3.01050 -0.00033 -0.00294 0.00000 -0.00033 3.01017 D30 0.96864 -0.00117 -0.00224 0.00000 -0.00313 0.96551 D31 3.01331 0.00190 0.00828 0.00000 0.00685 3.02016 D32 0.90494 0.00054 0.00309 0.00000 0.00377 0.90871 D33 -1.13692 -0.00030 0.00379 0.00000 0.00097 -1.13594 D34 -0.92682 -0.00107 -0.00067 0.00000 -0.00383 -0.93066 D35 -3.06692 0.00009 -0.00871 0.00000 -0.01181 -3.07874 D36 1.16575 -0.00053 0.00329 0.00000 -0.00032 1.16543 D37 1.17217 -0.00072 0.00296 0.00000 0.00006 1.17223 D38 -0.96793 0.00044 -0.00507 0.00000 -0.00792 -0.97585 D39 -3.01845 -0.00019 0.00693 0.00000 0.00358 -3.01487 D40 -3.04454 -0.00011 0.00124 0.00000 0.00205 -3.04250 D41 1.09854 0.00105 -0.00680 0.00000 -0.00593 1.09261 D42 -0.95197 0.00043 0.00520 0.00000 0.00556 -0.94641 Item Value Threshold Converged? Maximum Force 0.401145 0.000450 NO RMS Force 0.043969 0.000300 NO Maximum Displacement 0.977208 0.001800 NO RMS Displacement 0.156068 0.001200 NO Predicted change in Energy=-3.852821D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026562 0.074677 0.053993 2 6 0 -0.289886 -0.262449 1.742327 3 8 0 1.415934 0.145594 2.080358 4 6 0 2.240984 1.219252 1.563768 5 6 0 2.335358 1.174194 0.059480 6 6 0 0.941294 1.191235 -0.535056 7 1 0 1.011826 1.093069 -1.629518 8 1 0 0.475714 2.163823 -0.325559 9 1 0 2.868444 0.264032 -0.246636 10 1 0 2.924201 2.028123 -0.296435 11 1 0 1.829889 2.185667 1.905244 12 1 0 3.229563 1.083795 2.019735 13 1 0 -0.667198 0.864813 1.828165 14 17 0 -1.420866 -1.506146 2.248965 15 1 0 0.408157 -0.901940 -0.279157 16 1 0 -0.973816 0.240477 -0.354137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.750504 0.000000 3 O 2.457954 1.786222 0.000000 4 C 2.914299 2.938133 1.449246 0.000000 5 C 2.557245 3.433339 2.446897 1.507919 0.000000 6 C 1.558978 2.969086 2.856403 2.468814 1.515644 7 H 2.200472 3.860210 3.850220 3.424008 2.147331 8 H 2.170329 3.278580 3.278064 2.752807 2.141470 9 H 2.864005 3.769377 2.745672 2.140962 1.098309 10 H 3.512131 4.442254 3.386434 2.140424 1.096635 11 H 3.336973 3.242415 2.089000 1.104337 2.164583 12 H 3.891231 3.778340 2.042828 1.097062 2.156473 13 H 2.062354 1.191827 2.218179 2.941608 3.498472 14 Cl 3.067890 1.755728 3.286960 4.615889 5.107571 15 H 1.100175 2.232176 2.771328 3.354860 2.852912 16 H 1.093077 2.261826 3.412723 3.869276 3.463168 6 7 8 9 10 6 C 0.000000 7 H 1.101117 0.000000 8 H 1.098445 1.770378 0.000000 9 H 2.157962 2.459003 3.056238 0.000000 10 H 2.165466 2.511695 2.452417 1.765674 0.000000 11 H 2.780928 3.789134 2.609741 3.066246 2.463682 12 H 3.431425 4.270304 3.774990 2.436978 2.519851 13 H 2.877258 3.850558 2.762645 4.143248 4.331901 14 Cl 4.539431 5.264650 4.867634 5.268751 6.152213 15 H 2.175109 2.483536 3.066858 2.722785 3.862130 16 H 2.145767 2.509239 2.408570 3.843836 4.288769 11 12 13 14 15 11 H 0.000000 12 H 1.785026 0.000000 13 H 2.825958 3.907608 0.000000 14 Cl 4.931027 5.327930 2.523199 0.000000 15 H 4.040575 4.145888 2.952730 3.178332 0.000000 16 H 4.092594 4.900495 2.290470 3.166495 1.794600 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 0.125133 1.187031 -0.104785 2 6 0 -0.966428 -0.134148 0.251927 3 8 0 0.361839 -1.259098 -0.149049 4 6 0 1.770521 -1.200657 0.186384 5 6 0 2.412308 0.064546 -0.324684 6 6 0 1.651706 1.265250 0.201597 7 1 0 2.083034 2.184142 -0.225078 8 1 0 1.781787 1.320826 1.290895 9 1 0 2.404762 0.060876 -1.422961 10 1 0 3.462157 0.096057 -0.009354 11 1 0 1.883908 -1.286899 1.281494 12 1 0 2.226460 -2.083414 -0.278807 13 1 0 -0.635898 -0.012247 1.390497 14 17 0 -2.688264 -0.036070 -0.077071 15 1 0 -0.018647 1.280337 -1.191526 16 1 0 -0.341227 2.034172 0.404802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908772 1.1189393 0.9421110 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 362.0531314283 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= 4.77D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.002741 -0.002052 -0.014818 Ang= -1.74 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) = -731.214956835 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0062 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 -0.025340424 -0.056767038 0.009810312 2 6 0.056340566 0.167466021 -0.094426495 3 8 -0.010644559 -0.055957519 0.041342248 4 6 -0.039594578 -0.004218382 0.001384041 5 6 0.005943665 0.000796362 -0.003392853 6 6 -0.004138094 0.001443010 0.025400964 7 1 -0.008397179 -0.005125978 0.003618739 8 1 0.000207035 0.002294046 -0.001765496 9 1 -0.000645188 -0.000311871 0.000726970 10 1 0.000975280 0.001145136 -0.001877439 11 1 0.003156357 0.002650409 -0.002237587 12 1 -0.003694718 -0.004819134 0.005771668 13 1 -0.000824434 -0.054701225 0.029433272 14 17 0.033431497 0.009560212 -0.001482139 15 1 -0.003370886 0.003211029 -0.007531187 16 1 -0.003404341 -0.006665076 -0.004775020 ------------------------------------------------------------------- Cartesian Forces: Max 0.167466021 RMS 0.034397926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069852862 RMS 0.019279904 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 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 -0.57651. Iteration 1 RMS(Cart)= 0.07406440 RMS(Int)= 0.02256110 Iteration 2 RMS(Cart)= 0.02316576 RMS(Int)= 0.00190667 Iteration 3 RMS(Cart)= 0.00040455 RMS(Int)= 0.00186271 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00186271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30797 -0.05171 -0.13587 0.00000 -0.13682 3.17115 R2 2.94604 -0.01805 -0.01532 0.00000 -0.01586 2.93018 R3 2.07903 -0.00174 -0.00149 0.00000 -0.00149 2.07754 R4 2.06562 0.00389 0.00150 0.00000 0.00150 2.06712 R5 3.37547 -0.05646 -0.23934 0.00000 -0.24035 3.13512 R6 2.25223 -0.04935 0.12647 0.00000 0.12647 2.37870 R7 3.31784 -0.02874 -0.39522 0.00000 -0.39522 2.92263 R8 2.73868 -0.02352 -0.00489 0.00000 -0.00434 2.73434 R9 2.84955 0.01398 0.01310 0.00000 0.01398 2.86354 R10 2.08689 0.00045 -0.00391 0.00000 -0.00391 2.08299 R11 2.07315 -0.00033 -0.00240 0.00000 -0.00240 2.07075 R12 2.86415 0.00958 0.01428 0.00000 0.01558 2.87973 R13 2.07550 -0.00025 -0.00001 0.00000 -0.00001 2.07550 R14 2.07234 0.00202 0.00042 0.00000 0.00042 2.07276 R15 2.08081 -0.00368 -0.00308 0.00000 -0.00308 2.07773 R16 2.07576 0.00160 -0.00074 0.00000 -0.00074 2.07502 A1 2.22487 -0.05524 -0.09559 0.00000 -0.09735 2.12753 A2 1.75565 0.02046 0.04191 0.00000 0.04344 1.79909 A3 1.79659 0.01909 0.03281 0.00000 0.03266 1.82925 A4 1.89425 0.01326 0.00803 0.00000 0.00748 1.90173 A5 1.86218 0.01356 0.02816 0.00000 0.02882 1.89100 A6 1.91667 -0.00971 -0.01122 0.00000 -0.01067 1.90600 A7 1.53668 0.06985 0.13951 0.00000 0.13960 1.67628 A8 1.51531 0.04559 0.12562 0.00000 0.13116 1.64647 A9 2.13080 -0.02826 -0.05034 0.00000 -0.04989 2.08091 A10 1.64350 0.02268 0.10838 0.00000 0.11807 1.76157 A11 2.37803 -0.05453 -0.16372 0.00000 -0.16193 2.21610 A12 2.03228 -0.00856 -0.05437 0.00000 -0.05598 1.97630 A13 2.27241 -0.05599 -0.09004 0.00000 -0.09134 2.18107 A14 1.94882 0.00945 0.00360 0.00000 0.00519 1.95402 A15 1.90305 0.00420 -0.00077 0.00000 -0.00102 1.90202 A16 1.84770 -0.01310 -0.00636 0.00000 -0.00717 1.84053 A17 1.93683 -0.00682 -0.00191 0.00000 -0.00221 1.93462 A18 1.93322 0.00581 0.00479 0.00000 0.00436 1.93758 A19 1.89123 0.00007 0.00035 0.00000 0.00050 1.89173 A20 1.91073 0.00299 0.01042 0.00000 0.01390 1.92462 A21 1.91048 -0.00086 -0.00505 0.00000 -0.00643 1.90405 A22 1.91146 -0.00051 -0.00197 0.00000 -0.00271 1.90874 A23 1.92455 0.00152 -0.00412 0.00000 -0.00482 1.91973 A24 1.93672 -0.00376 -0.00164 0.00000 -0.00296 1.93376 A25 1.86942 0.00055 0.00200 0.00000 0.00256 1.87199 A26 1.96429 0.00925 -0.01496 0.00000 -0.01429 1.95000 A27 1.92761 -0.01198 0.00021 0.00000 0.00033 1.92794 A28 1.88956 0.00138 0.00346 0.00000 0.00292 1.89248 A29 1.90707 0.00649 0.00756 0.00000 0.00674 1.91382 A30 1.90180 -0.00676 0.00471 0.00000 0.00516 1.90696 A31 1.87094 0.00120 -0.00037 0.00000 -0.00024 1.87070 D1 -0.64942 -0.01988 -0.07781 0.00000 -0.07351 -0.72293 D2 0.99614 -0.00297 0.05565 0.00000 0.05233 1.04846 D3 3.08079 0.00982 0.05619 0.00000 0.05716 3.13795 D4 1.50471 -0.01959 -0.09376 0.00000 -0.08933 1.41537 D5 -3.13292 -0.00268 0.03970 0.00000 0.03651 -3.09641 D6 -1.04827 0.01011 0.04024 0.00000 0.04135 -1.00692 D7 -2.79962 -0.01742 -0.07798 0.00000 -0.07412 -2.87374 D8 -1.15406 -0.00051 0.05548 0.00000 0.05172 -1.10234 D9 0.93059 0.01228 0.05602 0.00000 0.05656 0.98715 D10 0.91404 -0.00431 -0.00182 0.00000 -0.00097 0.91307 D11 3.05059 0.00188 -0.00237 0.00000 -0.00206 3.04854 D12 -1.18910 -0.00259 -0.00065 0.00000 -0.00044 -1.18954 D13 -1.18183 -0.00357 0.00436 0.00000 0.00545 -1.17637 D14 0.95472 0.00261 0.00381 0.00000 0.00437 0.95909 D15 2.99821 -0.00185 0.00553 0.00000 0.00599 3.00420 D16 3.03692 -0.00640 -0.00273 0.00000 -0.00201 3.03491 D17 -1.10972 -0.00022 -0.00329 0.00000 -0.00310 -1.11281 D18 0.93378 -0.00468 -0.00157 0.00000 -0.00148 0.93229 D19 0.73287 0.01952 0.06618 0.00000 0.06185 0.79473 D20 -0.77977 -0.03059 -0.09954 0.00000 -0.09433 -0.87410 D21 3.12634 0.01465 0.00659 0.00000 0.00662 3.13296 D22 -1.01578 0.00341 0.00656 0.00000 0.00633 -1.00944 D23 1.13071 0.00402 0.00601 0.00000 0.00629 1.13700 D24 -3.12111 -0.00074 0.00273 0.00000 0.00263 -3.11848 D25 0.96555 0.00858 -0.00141 0.00000 -0.00077 0.96477 D26 -1.14589 0.00538 0.00036 0.00000 0.00055 -1.14535 D27 3.09263 0.00551 0.00198 0.00000 0.00271 3.09534 D28 -1.16158 0.00141 -0.00158 0.00000 -0.00152 -1.16310 D29 3.01017 -0.00179 0.00019 0.00000 -0.00020 3.00997 D30 0.96551 -0.00166 0.00181 0.00000 0.00196 0.96747 D31 3.02016 0.00197 -0.00395 0.00000 -0.00359 3.01657 D32 0.90871 -0.00122 -0.00218 0.00000 -0.00227 0.90644 D33 -1.13594 -0.00110 -0.00056 0.00000 -0.00011 -1.13605 D34 -0.93066 -0.00409 0.00221 0.00000 0.00259 -0.92806 D35 -3.07874 0.00022 0.00681 0.00000 0.00714 -3.07159 D36 1.16543 -0.00104 0.00018 0.00000 0.00064 1.16607 D37 1.17223 -0.00230 -0.00004 0.00000 0.00043 1.17266 D38 -0.97585 0.00201 0.00456 0.00000 0.00497 -0.97087 D39 -3.01487 0.00075 -0.00206 0.00000 -0.00153 -3.01640 D40 -3.04250 -0.00301 -0.00118 0.00000 -0.00130 -3.04379 D41 1.09261 0.00130 0.00342 0.00000 0.00325 1.09586 D42 -0.94641 0.00004 -0.00321 0.00000 -0.00326 -0.94966 Item Value Threshold Converged? Maximum Force 0.069853 0.000450 NO RMS Force 0.019280 0.000300 NO Maximum Displacement 0.571938 0.001800 NO RMS Displacement 0.090965 0.001200 NO Predicted change in Energy=-1.454680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012328 0.049390 0.025442 2 6 0 -0.201926 -0.170304 1.675246 3 8 0 1.381912 0.092138 2.093546 4 6 0 2.203722 1.172676 1.592809 5 6 0 2.303950 1.154540 0.080919 6 6 0 0.912841 1.177564 -0.540785 7 1 0 0.994836 1.091810 -1.633850 8 1 0 0.436042 2.143096 -0.326002 9 1 0 2.840490 0.248991 -0.232742 10 1 0 2.894814 2.015540 -0.254727 11 1 0 1.790443 2.131172 1.947046 12 1 0 3.187486 1.029023 2.053608 13 1 0 -0.690739 0.974688 1.861031 14 17 0 -1.118209 -1.312833 2.172221 15 1 0 0.406044 -0.922136 -0.305876 16 1 0 -0.997872 0.182858 -0.372350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.678101 0.000000 3 O 2.480855 1.659034 0.000000 4 C 2.919010 2.756362 1.446951 0.000000 5 C 2.544792 3.252154 2.455508 1.515318 0.000000 6 C 1.550585 2.823162 2.887538 2.493716 1.523886 7 H 2.192080 3.738354 3.878486 3.446632 2.158274 8 H 2.164868 3.124711 3.309881 2.783567 2.152186 9 H 2.846928 3.615594 2.750212 2.142733 1.098306 10 H 3.500424 4.253529 3.391568 2.145093 1.096859 11 H 3.344858 3.056174 2.084710 1.102270 2.167932 12 H 3.892912 3.615198 2.034563 1.095793 2.165154 13 H 2.172525 1.258754 2.264695 2.913597 3.488454 14 Cl 2.782521 1.546587 2.868927 4.189116 4.708784 15 H 1.099384 2.204478 2.781780 3.350356 2.839761 16 H 1.093872 2.225063 3.428155 3.884816 3.471548 6 7 8 9 10 6 C 0.000000 7 H 1.099486 0.000000 8 H 1.098053 1.768592 0.000000 9 H 2.161705 2.465743 3.062303 0.000000 10 H 2.170772 2.522929 2.463110 1.767521 0.000000 11 H 2.805148 3.812621 2.645995 3.065400 2.465930 12 H 3.453541 4.290571 3.804490 2.440543 2.527308 13 H 2.895055 3.881890 2.723587 4.168944 4.291386 14 Cl 4.205668 4.973273 4.538751 4.888194 5.750870 15 H 2.172732 2.483177 3.065445 2.702483 3.850524 16 H 2.160702 2.527541 2.429154 3.841469 4.304133 11 12 13 14 15 11 H 0.000000 12 H 1.782643 0.000000 13 H 2.738817 3.883384 0.000000 14 Cl 4.513550 4.902792 2.347833 0.000000 15 H 4.039172 4.136497 3.081616 2.935466 0.000000 16 H 4.117065 4.911058 2.389417 2.954050 1.787851 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 0.061928 1.231782 -0.126016 2 6 0 -0.909230 -0.077455 0.272450 3 8 0 0.186066 -1.245719 -0.161001 4 6 0 1.590714 -1.235196 0.186161 5 6 0 2.288446 0.013780 -0.313256 6 6 0 1.576910 1.258423 0.203279 7 1 0 2.047043 2.156583 -0.222342 8 1 0 1.694243 1.316535 1.293497 9 1 0 2.289045 0.010169 -1.411557 10 1 0 3.335651 0.000338 0.012750 11 1 0 1.690364 -1.329422 1.279866 12 1 0 2.012975 -2.133491 -0.278086 13 1 0 -0.686732 0.011623 1.508177 14 17 0 -2.414337 -0.036486 -0.080971 15 1 0 -0.068616 1.316292 -1.214346 16 1 0 -0.411379 2.089394 0.360848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926870 1.3294700 1.0838561 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 377.9772882474 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= 4.81D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000777 -0.000995 -0.007084 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001969 0.001069 0.007718 Ang= 0.92 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) = -731.260789516 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0056 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 -0.014612076 -0.033309805 0.018389728 2 6 0.119397768 0.253981647 -0.112782739 3 8 -0.028634728 -0.044437007 0.024866590 4 6 -0.032496232 -0.007316793 0.000719203 5 6 0.003625845 0.000617499 -0.002148494 6 6 -0.003964228 -0.001637606 0.019253843 7 1 -0.005521144 -0.003092661 0.002404197 8 1 0.000234465 0.002188359 -0.001141521 9 1 -0.000356633 -0.000050851 0.000281294 10 1 0.000966059 0.000693094 -0.001353753 11 1 0.001628706 0.002712784 -0.001381707 12 1 -0.002776789 -0.003074698 0.003595336 13 1 0.021226620 -0.057904531 0.008295415 14 17 -0.053901660 -0.105501661 0.049249067 15 1 -0.002449114 0.000665510 -0.004477853 16 1 -0.002366859 -0.004533279 -0.003768605 ------------------------------------------------------------------- Cartesian Forces: Max 0.253981647 RMS 0.049701611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125695973 RMS 0.020540292 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 --- 0.00509 0.00607 0.01316 0.02612 0.02754 Eigenvalues --- 0.03614 0.04518 0.04649 0.04788 0.05070 Eigenvalues --- 0.05508 0.06096 0.06472 0.07814 0.07933 Eigenvalues --- 0.08135 0.09756 0.10171 0.10674 0.11707 Eigenvalues --- 0.12298 0.12847 0.13923 0.14720 0.18065 Eigenvalues --- 0.19237 0.24055 0.28340 0.28390 0.28902 Eigenvalues --- 0.29540 0.33871 0.33926 0.33941 0.33978 Eigenvalues --- 0.33993 0.34134 0.34175 0.34462 0.38523 Eigenvalues --- 0.39002 1.21100 RFO step: Lambda=-8.03244496D-02 EMin= 5.09229600D-03 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.05567931 RMS(Int)= 0.01113573 Iteration 2 RMS(Cart)= 0.01152200 RMS(Int)= 0.00221348 Iteration 3 RMS(Cart)= 0.00010847 RMS(Int)= 0.00221112 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00221112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17115 -0.04323 -0.00015 -0.09258 -0.09181 3.07934 R2 2.93018 -0.01593 -0.00002 -0.03790 -0.03830 2.89189 R3 2.07754 -0.00012 0.00000 -0.00012 -0.00012 2.07741 R4 2.06712 0.00301 0.00000 0.00698 0.00698 2.07410 R5 3.13512 -0.05980 -0.00026 -0.06875 -0.06802 3.06710 R6 2.37870 -0.05968 0.00014 -0.28581 -0.28567 2.09303 R7 2.92263 0.12570 -0.00043 0.09453 0.09410 3.01673 R8 2.73434 -0.02026 -0.00001 -0.04443 -0.04408 2.69026 R9 2.86354 0.00777 0.00001 0.01778 0.01684 2.88038 R10 2.08299 0.00130 0.00000 0.00373 0.00372 2.08671 R11 2.07075 -0.00058 0.00000 -0.00097 -0.00097 2.06978 R12 2.87973 0.00331 0.00001 0.01143 0.01042 2.89015 R13 2.07550 -0.00020 0.00000 -0.00049 -0.00049 2.07501 R14 2.07276 0.00147 0.00000 0.00349 0.00349 2.07626 R15 2.07773 -0.00256 0.00000 -0.00568 -0.00568 2.07205 R16 2.07502 0.00160 0.00000 0.00396 0.00396 2.07898 A1 2.12753 -0.03727 -0.00010 -0.11069 -0.10898 2.01855 A2 1.79909 0.01208 0.00004 0.04473 0.04404 1.84313 A3 1.82925 0.01417 0.00004 0.03369 0.03368 1.86293 A4 1.90173 0.01061 0.00001 0.02715 0.02791 1.92965 A5 1.89100 0.00853 0.00003 0.02783 0.02736 1.91836 A6 1.90600 -0.00720 -0.00001 -0.01961 -0.02074 1.88526 A7 1.67628 0.05340 0.00015 0.13615 0.13432 1.81059 A8 1.64647 0.02307 0.00013 0.13298 0.13004 1.77651 A9 2.08091 -0.01391 -0.00006 -0.03647 -0.03609 2.04482 A10 1.76157 0.00614 0.00010 0.02149 0.00730 1.76888 A11 2.21610 -0.04863 -0.00018 -0.17340 -0.17483 2.04127 A12 1.97630 0.00225 -0.00006 0.00919 0.00631 1.98260 A13 2.18107 -0.03897 -0.00010 -0.13749 -0.13495 2.04612 A14 1.95402 0.00799 0.00000 0.01621 0.01617 1.97018 A15 1.90202 0.00274 0.00000 0.02000 0.02026 1.92228 A16 1.84053 -0.00963 -0.00001 -0.03813 -0.03839 1.80214 A17 1.93462 -0.00561 0.00000 -0.00767 -0.00889 1.92573 A18 1.93758 0.00396 0.00001 0.01038 0.01152 1.94910 A19 1.89173 0.00029 0.00000 -0.00217 -0.00205 1.88968 A20 1.92462 -0.00340 0.00001 0.00722 0.00304 1.92766 A21 1.90405 0.00095 0.00000 -0.00423 -0.00290 1.90115 A22 1.90874 0.00153 0.00000 0.00299 0.00421 1.91296 A23 1.91973 0.00293 0.00000 0.00211 0.00361 1.92334 A24 1.93376 -0.00125 0.00000 -0.00778 -0.00685 1.92691 A25 1.87199 -0.00064 0.00000 -0.00053 -0.00119 1.87080 A26 1.95000 0.00342 -0.00002 0.01142 0.01032 1.96032 A27 1.92794 -0.00675 0.00000 -0.03169 -0.03149 1.89646 A28 1.89248 0.00177 0.00000 0.00771 0.00811 1.90059 A29 1.91382 0.00549 0.00001 0.01916 0.02017 1.93399 A30 1.90696 -0.00440 0.00000 -0.00587 -0.00618 1.90079 A31 1.87070 0.00027 0.00000 -0.00126 -0.00146 1.86924 D1 -0.72293 -0.01714 -0.00009 -0.08111 -0.08553 -0.80846 D2 1.04846 -0.00281 0.00007 -0.02951 -0.02521 1.02325 D3 3.13795 0.01013 0.00006 0.05825 0.05848 -3.08675 D4 1.41537 -0.01710 -0.00011 -0.07906 -0.08422 1.33116 D5 -3.09641 -0.00277 0.00005 -0.02746 -0.02390 -3.12031 D6 -1.00692 0.01016 0.00004 0.06030 0.05980 -0.94713 D7 -2.87374 -0.01495 -0.00009 -0.07038 -0.07478 -2.94852 D8 -1.10234 -0.00062 0.00007 -0.01878 -0.01446 -1.11680 D9 0.98715 0.01232 0.00006 0.06899 0.06923 1.05638 D10 0.91307 -0.00421 0.00000 0.00267 0.00149 0.91456 D11 3.04854 0.00042 0.00000 0.01270 0.01196 3.06050 D12 -1.18954 -0.00203 0.00000 -0.00221 -0.00273 -1.19227 D13 -1.17637 -0.00278 0.00000 -0.00149 -0.00212 -1.17850 D14 0.95909 0.00184 0.00000 0.00854 0.00834 0.96744 D15 3.00420 -0.00060 0.00001 -0.00637 -0.00635 2.99785 D16 3.03491 -0.00505 0.00000 -0.00930 -0.00994 3.02497 D17 -1.11281 -0.00042 0.00000 0.00072 0.00053 -1.11229 D18 0.93229 -0.00287 0.00000 -0.01419 -0.01417 0.91813 D19 0.79473 0.01481 0.00008 0.07938 0.08377 0.87850 D20 -0.87410 -0.02055 -0.00012 -0.08761 -0.08490 -0.95900 D21 3.13296 0.01241 0.00001 0.02860 0.02594 -3.12428 D22 -1.00944 0.00327 0.00001 -0.01593 -0.01364 -1.02309 D23 1.13700 0.00343 0.00001 -0.00071 0.00094 1.13794 D24 -3.11848 0.00008 0.00000 -0.01348 -0.01209 -3.13057 D25 0.96477 0.00640 0.00000 0.03111 0.03141 0.99619 D26 -1.14535 0.00429 0.00000 0.02669 0.02691 -1.11844 D27 3.09534 0.00364 0.00000 0.02804 0.02760 3.12295 D28 -1.16310 0.00129 0.00000 -0.00047 0.00015 -1.16294 D29 3.00997 -0.00082 0.00000 -0.00489 -0.00435 3.00561 D30 0.96747 -0.00147 0.00000 -0.00355 -0.00366 0.96382 D31 3.01657 0.00204 0.00000 0.00047 0.00107 3.01764 D32 0.90644 -0.00008 0.00000 -0.00395 -0.00343 0.90301 D33 -1.13605 -0.00072 0.00000 -0.00260 -0.00274 -1.13879 D34 -0.92806 -0.00229 0.00000 -0.00861 -0.00868 -0.93674 D35 -3.07159 0.00011 0.00001 0.01049 0.01019 -3.06141 D36 1.16607 -0.00083 0.00000 0.00437 0.00392 1.16998 D37 1.17266 -0.00139 0.00000 -0.00790 -0.00801 1.16465 D38 -0.97087 0.00101 0.00000 0.01120 0.01085 -0.96002 D39 -3.01640 0.00007 0.00000 0.00508 0.00458 -3.01181 D40 -3.04379 -0.00112 0.00000 -0.01205 -0.01146 -3.05525 D41 1.09586 0.00129 0.00000 0.00705 0.00741 1.10327 D42 -0.94966 0.00035 0.00000 0.00094 0.00114 -0.94853 Item Value Threshold Converged? Maximum Force 0.125696 0.000450 NO RMS Force 0.020540 0.000300 NO Maximum Displacement 0.286934 0.001800 NO RMS Displacement 0.058740 0.001200 NO Predicted change in Energy=-5.100899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006993 0.046969 -0.018880 2 6 0 -0.140798 -0.050853 1.602184 3 8 0 1.391289 0.072167 2.123556 4 6 0 2.166071 1.154888 1.619439 5 6 0 2.282733 1.143144 0.099726 6 6 0 0.895067 1.166623 -0.542845 7 1 0 0.969062 1.076274 -1.633088 8 1 0 0.420045 2.135855 -0.330077 9 1 0 2.828149 0.241415 -0.208676 10 1 0 2.872880 2.008731 -0.231399 11 1 0 1.746110 2.116033 1.964663 12 1 0 3.139481 1.012739 2.101000 13 1 0 -0.538900 0.950759 1.857185 14 17 0 -1.011018 -1.253046 2.190305 15 1 0 0.366804 -0.934238 -0.344475 16 1 0 -1.023821 0.170756 -0.413080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.629516 0.000000 3 O 2.558488 1.623038 0.000000 4 C 2.938330 2.603028 1.423624 0.000000 5 C 2.541360 3.091360 2.457143 1.524230 0.000000 6 C 1.530320 2.675148 2.924682 2.508199 1.529400 7 H 2.148911 3.601276 3.911378 3.466690 2.175510 8 H 2.154681 2.971510 3.349991 2.794909 2.154022 9 H 2.848134 3.489883 2.744543 2.148205 1.098046 10 H 3.491038 4.084871 3.389868 2.157366 1.098708 11 H 3.359887 2.896068 2.080513 1.104240 2.170822 12 H 3.914959 3.484290 1.985286 1.095278 2.180854 13 H 2.149275 1.107582 2.137407 2.723061 3.329758 14 Cl 2.752927 1.596383 2.744399 4.027149 4.578323 15 H 1.099320 2.197159 2.855450 3.385080 2.860701 16 H 1.097568 2.211364 3.503854 3.908332 3.484509 6 7 8 9 10 6 C 0.000000 7 H 1.096479 0.000000 8 H 1.100148 1.766909 0.000000 9 H 2.168983 2.486392 3.066367 0.000000 10 H 2.172070 2.541404 2.458109 1.768028 0.000000 11 H 2.813050 3.824750 2.650410 3.067313 2.470590 12 H 3.471454 4.319510 3.816655 2.454888 2.550129 13 H 2.804105 3.804170 2.666111 4.013474 4.137842 14 Cl 4.118018 4.895384 4.459251 4.767362 5.620366 15 H 2.175323 2.462803 3.070588 2.731085 3.867076 16 H 2.165807 2.505986 2.439929 3.858037 4.312243 11 12 13 14 15 11 H 0.000000 12 H 1.782506 0.000000 13 H 2.567234 3.686974 0.000000 14 Cl 4.359285 4.729525 2.278293 0.000000 15 H 4.066787 4.178374 3.036580 2.902609 0.000000 16 H 4.136458 4.935850 2.449011 2.967320 1.777514 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 0.068974 1.293171 -0.133972 2 6 0 -0.795180 -0.012484 0.317499 3 8 0 0.110483 -1.264589 -0.178746 4 6 0 1.485495 -1.260697 0.190080 5 6 0 2.230913 -0.030490 -0.314120 6 6 0 1.562239 1.246316 0.197452 7 1 0 2.043847 2.135213 -0.227029 8 1 0 1.686782 1.301146 1.289152 9 1 0 2.235812 -0.042152 -1.412093 10 1 0 3.278077 -0.073063 0.015720 11 1 0 1.585299 -1.347320 1.286384 12 1 0 1.869757 -2.180634 -0.263454 13 1 0 -0.617413 -0.034558 1.410499 14 17 0 -2.341366 -0.035680 -0.079000 15 1 0 -0.082985 1.387735 -1.218624 16 1 0 -0.394469 2.162017 0.350778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480971 1.4183422 1.1333542 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 382.1558174548 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= 4.74D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000711 -0.001319 0.007463 Ang= 0.87 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) = -731.321700436 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.008499869 -0.022455843 0.027059320 2 6 0.108946286 0.135016832 -0.077068370 3 8 -0.047236950 -0.030360733 -0.000774806 4 6 -0.014138904 -0.003626602 0.001154418 5 6 0.002590113 -0.000127054 -0.001087867 6 6 -0.001402916 0.001877675 0.008183143 7 1 -0.000883533 0.000494622 0.000044933 8 1 0.000248576 0.000679266 -0.001275973 9 1 -0.000589218 -0.000269209 0.000045235 10 1 -0.000001542 -0.000386099 -0.000070247 11 1 0.000818017 0.001779706 -0.000841570 12 1 0.000574245 0.001975098 -0.000130928 13 1 -0.001928029 -0.009672124 0.008854845 14 17 -0.037594643 -0.074048728 0.037983414 15 1 -0.000745682 0.001367639 -0.001730332 16 1 -0.000155952 -0.002244447 -0.000345216 ------------------------------------------------------------------- Cartesian Forces: Max 0.135016832 RMS 0.032059089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090249210 RMS 0.013260266 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= -6.09D-02 DEPred=-5.10D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5463D+00 Trust test= 1.19D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.00626 0.01328 0.02699 0.02878 Eigenvalues --- 0.03876 0.04599 0.04721 0.04887 0.05160 Eigenvalues --- 0.05522 0.06051 0.06596 0.07811 0.07958 Eigenvalues --- 0.08243 0.08794 0.09516 0.10785 0.11731 Eigenvalues --- 0.12121 0.12565 0.14740 0.16593 0.18016 Eigenvalues --- 0.19331 0.21197 0.27774 0.28325 0.28711 Eigenvalues --- 0.30008 0.33871 0.33923 0.33942 0.33982 Eigenvalues --- 0.33995 0.34138 0.34187 0.34462 0.38278 Eigenvalues --- 0.42755 0.83666 RFO step: Lambda=-2.19952459D-02 EMin= 5.26297476D-03 Quartic linear search produced a step of 0.63841. Iteration 1 RMS(Cart)= 0.04955074 RMS(Int)= 0.00533710 Iteration 2 RMS(Cart)= 0.00521834 RMS(Int)= 0.00373239 Iteration 3 RMS(Cart)= 0.00003220 RMS(Int)= 0.00373231 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00373231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07934 -0.03399 -0.05861 -0.09695 -0.15325 2.92609 R2 2.89189 -0.00338 -0.02445 0.01087 -0.01382 2.87807 R3 2.07741 -0.00096 -0.00008 -0.00410 -0.00418 2.07323 R4 2.07410 0.00002 0.00446 -0.00394 0.00052 2.07463 R5 3.06710 -0.05591 -0.04343 -0.10522 -0.14629 2.92081 R6 2.09303 -0.00601 -0.18238 0.15352 -0.02886 2.06416 R7 3.01673 0.09025 0.06008 0.07991 0.13998 3.15671 R8 2.69026 -0.00403 -0.02814 0.00506 -0.02292 2.66733 R9 2.88038 0.00122 0.01075 -0.00299 0.00554 2.88592 R10 2.08671 0.00097 0.00238 0.00324 0.00562 2.09233 R11 2.06978 0.00020 -0.00062 0.00192 0.00130 2.07108 R12 2.89015 -0.00153 0.00665 -0.00636 -0.00214 2.88801 R13 2.07501 -0.00008 -0.00031 -0.00010 -0.00041 2.07459 R14 2.07626 -0.00029 0.00223 -0.00325 -0.00101 2.07524 R15 2.07205 -0.00014 -0.00363 0.00298 -0.00064 2.07140 R16 2.07898 0.00024 0.00253 -0.00086 0.00167 2.08065 A1 2.01855 -0.01494 -0.06958 -0.01797 -0.08291 1.93563 A2 1.84313 0.00497 0.02812 0.00948 0.03552 1.87866 A3 1.86293 0.00543 0.02150 -0.00376 0.01734 1.88027 A4 1.92965 0.00460 0.01782 0.00535 0.02383 1.95348 A5 1.91836 0.00343 0.01746 0.00530 0.02071 1.93907 A6 1.88526 -0.00302 -0.01324 0.00246 -0.01176 1.87350 A7 1.81059 0.02720 0.08575 0.03355 0.11328 1.92387 A8 1.77651 0.01262 0.08302 0.04558 0.12021 1.89672 A9 2.04482 -0.00645 -0.02304 -0.01572 -0.03748 2.00734 A10 1.76888 0.00161 0.00466 0.04477 0.02677 1.79565 A11 2.04127 -0.02748 -0.11162 -0.06743 -0.17967 1.86160 A12 1.98260 -0.00068 0.00403 -0.01791 -0.01614 1.96646 A13 2.04612 -0.01490 -0.08615 -0.02738 -0.10788 1.93825 A14 1.97018 0.00183 0.01032 -0.00108 0.00914 1.97932 A15 1.92228 0.00159 0.01294 0.00136 0.01475 1.93703 A16 1.80214 -0.00061 -0.02451 0.04354 0.01879 1.82093 A17 1.92573 -0.00212 -0.00568 -0.01075 -0.01833 1.90740 A18 1.94910 -0.00046 0.00736 -0.02091 -0.01199 1.93711 A19 1.88968 -0.00013 -0.00131 -0.00963 -0.01127 1.87841 A20 1.92766 -0.00534 0.00194 -0.00753 -0.01381 1.91385 A21 1.90115 0.00165 -0.00185 0.00102 0.00203 1.90318 A22 1.91296 0.00172 0.00269 0.00105 0.00584 1.91880 A23 1.92334 0.00220 0.00230 0.00242 0.00741 1.93075 A24 1.92691 0.00070 -0.00437 -0.00069 -0.00296 1.92395 A25 1.87080 -0.00075 -0.00076 0.00412 0.00206 1.87286 A26 1.96032 -0.00285 0.00659 -0.01276 -0.00781 1.95251 A27 1.89646 0.00024 -0.02010 0.03113 0.01110 1.90756 A28 1.90059 0.00170 0.00518 -0.00022 0.00582 1.90641 A29 1.93399 0.00251 0.01288 -0.01122 0.00340 1.93739 A30 1.90079 -0.00050 -0.00394 0.00110 -0.00356 1.89723 A31 1.86924 -0.00102 -0.00093 -0.00780 -0.00901 1.86023 D1 -0.80846 -0.01252 -0.05460 -0.05232 -0.11436 -0.92282 D2 1.02325 0.00074 -0.01610 0.01896 0.00953 1.03278 D3 -3.08675 0.00564 0.03734 0.02148 0.05895 -3.02779 D4 1.33116 -0.01246 -0.05376 -0.04986 -0.11170 1.21946 D5 -3.12031 0.00080 -0.01526 0.02143 0.01218 -3.10813 D6 -0.94713 0.00570 0.03818 0.02394 0.06161 -0.88551 D7 -2.94852 -0.01117 -0.04774 -0.04437 -0.09983 -3.04835 D8 -1.11680 0.00209 -0.00923 0.02691 0.02405 -1.09275 D9 1.05638 0.00698 0.04420 0.02942 0.07348 1.12986 D10 0.91456 -0.00175 0.00095 0.00953 0.00810 0.92266 D11 3.06050 -0.00030 0.00764 0.00878 0.01502 3.07552 D12 -1.19227 -0.00045 -0.00174 0.01648 0.01364 -1.17863 D13 -1.17850 -0.00123 -0.00136 0.00568 0.00284 -1.17566 D14 0.96744 0.00022 0.00533 0.00493 0.00976 0.97719 D15 2.99785 0.00007 -0.00405 0.01263 0.00838 3.00623 D16 3.02497 -0.00253 -0.00635 -0.00406 -0.01157 3.01340 D17 -1.11229 -0.00108 0.00034 -0.00480 -0.00464 -1.11693 D18 0.91813 -0.00123 -0.00904 0.00290 -0.00602 0.91211 D19 0.87850 0.01071 0.05348 0.04897 0.10934 0.98784 D20 -0.95900 -0.01071 -0.05420 -0.02262 -0.07326 -1.03226 D21 -3.12428 0.00505 0.01656 0.00602 0.01926 -3.10503 D22 -1.02309 0.00052 -0.00871 -0.01244 -0.01724 -1.04033 D23 1.13794 0.00027 0.00060 -0.02622 -0.02333 1.11461 D24 -3.13057 0.00049 -0.00772 -0.01414 -0.01973 3.13289 D25 0.99619 0.00204 0.02005 -0.00716 0.01311 1.00930 D26 -1.11844 0.00159 0.01718 -0.00610 0.01129 -1.10715 D27 3.12295 0.00058 0.01762 -0.01223 0.00429 3.12724 D28 -1.16294 0.00023 0.00010 -0.00004 0.00115 -1.16179 D29 3.00561 -0.00021 -0.00278 0.00102 -0.00067 3.00494 D30 0.96382 -0.00123 -0.00233 -0.00512 -0.00767 0.95615 D31 3.01764 0.00215 0.00068 0.03331 0.03478 3.05242 D32 0.90301 0.00170 -0.00219 0.03438 0.03296 0.93597 D33 -1.13879 0.00068 -0.00175 0.02824 0.02596 -1.11283 D34 -0.93674 -0.00037 -0.00554 0.01488 0.00880 -0.92794 D35 -3.06141 -0.00047 0.00650 -0.00823 -0.00244 -3.06385 D36 1.16998 -0.00040 0.00250 0.00716 0.00872 1.17870 D37 1.16465 -0.00033 -0.00511 0.01286 0.00717 1.17182 D38 -0.96002 -0.00043 0.00693 -0.01025 -0.00407 -0.96409 D39 -3.01181 -0.00036 0.00293 0.00514 0.00709 -3.00473 D40 -3.05525 0.00054 -0.00731 0.01900 0.01248 -3.04277 D41 1.10327 0.00043 0.00473 -0.00411 0.00123 1.10450 D42 -0.94853 0.00051 0.00073 0.01129 0.01239 -0.93613 Item Value Threshold Converged? Maximum Force 0.090249 0.000450 NO RMS Force 0.013260 0.000300 NO Maximum Displacement 0.230022 0.001800 NO RMS Displacement 0.051168 0.001200 NO Predicted change in Energy=-2.944090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010025 0.042140 -0.026970 2 6 0 -0.071375 0.050900 1.520211 3 8 0 1.356424 0.032076 2.111812 4 6 0 2.119107 1.117838 1.630412 5 6 0 2.268542 1.127705 0.110611 6 6 0 0.886809 1.160363 -0.541580 7 1 0 0.965488 1.088515 -1.632528 8 1 0 0.416441 2.131741 -0.323741 9 1 0 2.822034 0.232196 -0.200735 10 1 0 2.856908 2.000613 -0.202180 11 1 0 1.688620 2.082607 1.961812 12 1 0 3.093004 1.003423 2.119881 13 1 0 -0.458669 1.017738 1.849401 14 17 0 -0.889296 -1.236232 2.201919 15 1 0 0.347647 -0.946694 -0.339900 16 1 0 -1.035497 0.153285 -0.402889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548421 0.000000 3 O 2.538045 1.545626 0.000000 4 C 2.904694 2.438999 1.411493 0.000000 5 C 2.527696 2.936272 2.457065 1.527162 0.000000 6 C 1.523009 2.529823 2.921312 2.497583 1.528269 7 H 2.150429 3.477283 3.910113 3.460994 2.176699 8 H 2.153225 2.822768 3.350236 2.783125 2.151053 9 H 2.843742 3.371400 2.745165 2.152108 1.097828 10 H 3.476437 3.916995 3.388384 2.163801 1.098171 11 H 3.317251 2.724047 2.082675 1.107215 2.162196 12 H 3.893819 3.358601 1.989796 1.095968 2.175397 13 H 2.161907 1.092309 2.082055 2.588997 3.236226 14 Cl 2.715750 1.670458 2.580694 3.862481 4.464718 15 H 1.097108 2.151926 2.826042 3.358943 2.862854 16 H 1.097844 2.153677 3.472708 3.875075 3.482794 6 7 8 9 10 6 C 0.000000 7 H 1.096139 0.000000 8 H 1.101034 1.761447 0.000000 9 H 2.173193 2.496012 3.067618 0.000000 10 H 2.168526 2.540725 2.447008 1.768761 0.000000 11 H 2.785751 3.798739 2.616220 3.063536 2.460585 12 H 3.460536 4.314411 3.795837 2.460381 2.538129 13 H 2.747260 3.762587 2.594102 3.947549 4.020954 14 Cl 4.052777 4.852593 4.407624 4.658647 5.503717 15 H 2.184275 2.488914 3.079246 2.744402 3.873238 16 H 2.174558 2.527966 2.455337 3.863630 4.313203 11 12 13 14 15 11 H 0.000000 12 H 1.778178 0.000000 13 H 2.399465 3.561986 0.000000 14 Cl 4.209275 4.569628 2.321657 0.000000 15 H 4.033950 4.170188 3.049947 2.841602 0.000000 16 H 4.090833 4.912395 2.480488 2.955868 1.768335 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 0.088211 1.309580 -0.135701 2 6 0 -0.669213 0.054363 0.362644 3 8 0 0.004461 -1.226703 -0.179565 4 6 0 1.365898 -1.278682 0.189352 5 6 0 2.180507 -0.095478 -0.328977 6 6 0 1.574009 1.210209 0.183808 7 1 0 2.094158 2.077635 -0.238730 8 1 0 1.714472 1.260276 1.274697 9 1 0 2.183145 -0.115785 -1.426614 10 1 0 3.223763 -0.185406 0.001946 11 1 0 1.476449 -1.345054 1.289032 12 1 0 1.726963 -2.221122 -0.237947 13 1 0 -0.527392 -0.034091 1.442089 14 17 0 -2.276918 -0.024135 -0.084067 15 1 0 -0.093754 1.401496 -1.213703 16 1 0 -0.362351 2.186018 0.348152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799903 1.5016792 1.1913074 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 387.6107308574 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= 4.22D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.002584 -0.002239 0.011994 Ang= 1.43 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) = -731.353732847 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.005210045 -0.009468748 0.014268831 2 6 0.072848328 0.048293429 -0.015473551 3 8 -0.042309054 -0.009203860 -0.019423280 4 6 0.006544092 0.005186265 0.002608781 5 6 0.001030856 -0.001237184 -0.000044729 6 6 0.000705595 0.004304572 -0.004400118 7 1 0.000033905 0.000663037 -0.000429348 8 1 -0.000181728 -0.000420805 -0.000714081 9 1 -0.000782574 -0.000373615 -0.000264276 10 1 0.000196926 -0.000427256 0.000885475 11 1 -0.000317729 -0.000718412 0.000394926 12 1 0.000254135 0.001945207 -0.000077360 13 1 -0.007992474 -0.000568543 0.003468833 14 17 -0.026685313 -0.038554370 0.020717247 15 1 0.001313567 0.001071157 -0.000968181 16 1 0.000551513 -0.000490876 -0.000549169 ------------------------------------------------------------------- Cartesian Forces: Max 0.072848328 RMS 0.016636400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051226512 RMS 0.007169386 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= -3.20D-02 DEPred=-2.94D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.4270D+00 1.4194D+00 Trust test= 1.09D+00 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00654 0.01348 0.02670 0.03048 Eigenvalues --- 0.04092 0.04668 0.04837 0.05051 0.05391 Eigenvalues --- 0.05633 0.06156 0.06237 0.07655 0.07827 Eigenvalues --- 0.08063 0.08196 0.09279 0.11121 0.11794 Eigenvalues --- 0.12054 0.12722 0.14798 0.16663 0.18463 Eigenvalues --- 0.19532 0.21127 0.27129 0.28287 0.28873 Eigenvalues --- 0.29708 0.33871 0.33923 0.33941 0.33982 Eigenvalues --- 0.33996 0.34138 0.34187 0.34462 0.37903 Eigenvalues --- 0.42012 0.68886 RFO step: Lambda=-8.58958943D-03 EMin= 5.37367231D-03 Quartic linear search produced a step of 0.44987. Iteration 1 RMS(Cart)= 0.02339787 RMS(Int)= 0.00211442 Iteration 2 RMS(Cart)= 0.00133988 RMS(Int)= 0.00172569 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00172569 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92609 -0.00817 -0.06894 -0.01772 -0.08569 2.84040 R2 2.87807 0.00522 -0.00622 0.02349 0.01748 2.89555 R3 2.07323 -0.00026 -0.00188 -0.00047 -0.00235 2.07089 R4 2.07463 -0.00038 0.00024 -0.00071 -0.00047 2.07415 R5 2.92081 -0.03881 -0.06581 -0.08312 -0.14783 2.77298 R6 2.06416 0.00338 -0.01298 0.00748 -0.00550 2.05866 R7 3.15671 0.05123 0.06297 0.05735 0.12032 3.27703 R8 2.66733 0.00621 -0.01031 0.02013 0.00963 2.67696 R9 2.88592 0.00035 0.00249 0.00685 0.00842 2.89434 R10 2.09233 -0.00038 0.00253 -0.00162 0.00091 2.09324 R11 2.07108 -0.00001 0.00059 -0.00013 0.00045 2.07153 R12 2.88801 0.00013 -0.00096 0.01201 0.00993 2.89794 R13 2.07459 -0.00001 -0.00019 -0.00006 -0.00025 2.07435 R14 2.07524 -0.00049 -0.00046 -0.00136 -0.00181 2.07343 R15 2.07140 0.00039 -0.00029 0.00108 0.00079 2.07219 R16 2.08065 -0.00044 0.00075 -0.00142 -0.00066 2.07999 A1 1.93563 0.00140 -0.03730 0.00886 -0.02622 1.90941 A2 1.87866 0.00008 0.01598 0.00573 0.02031 1.89897 A3 1.88027 0.00028 0.00780 0.01067 0.01830 1.89857 A4 1.95348 -0.00107 0.01072 -0.01953 -0.00858 1.94490 A5 1.93907 -0.00096 0.00932 -0.00395 0.00443 1.94350 A6 1.87350 0.00032 -0.00529 -0.00074 -0.00629 1.86721 A7 1.92387 0.00244 0.05096 -0.01357 0.03294 1.95681 A8 1.89672 0.00307 0.05408 0.00757 0.05610 1.95282 A9 2.00734 -0.00325 -0.01686 -0.02001 -0.03584 1.97151 A10 1.79565 0.00311 0.01204 0.05764 0.05970 1.85535 A11 1.86160 -0.00147 -0.08083 0.04065 -0.03978 1.82182 A12 1.96646 -0.00315 -0.00726 -0.06276 -0.06916 1.89731 A13 1.93825 0.00597 -0.04853 0.03048 -0.01597 1.92227 A14 1.97932 -0.00433 0.00411 -0.02381 -0.01999 1.95933 A15 1.93703 -0.00019 0.00663 -0.01107 -0.00444 1.93259 A16 1.82093 0.00331 0.00845 0.01777 0.02639 1.84732 A17 1.90740 0.00246 -0.00824 0.00965 0.00072 1.90812 A18 1.93711 -0.00022 -0.00539 0.00928 0.00453 1.94164 A19 1.87841 -0.00094 -0.00507 -0.00068 -0.00595 1.87246 A20 1.91385 -0.00207 -0.00621 0.00826 -0.00150 1.91235 A21 1.90318 0.00118 0.00091 -0.00406 -0.00178 1.90140 A22 1.91880 -0.00016 0.00263 -0.00368 -0.00034 1.91846 A23 1.93075 -0.00076 0.00333 -0.01183 -0.00752 1.92324 A24 1.92395 0.00203 -0.00133 0.00982 0.00956 1.93352 A25 1.87286 -0.00017 0.00093 0.00111 0.00148 1.87434 A26 1.95251 -0.00585 -0.00351 -0.01525 -0.01929 1.93321 A27 1.90756 0.00201 0.00499 0.00737 0.01222 1.91978 A28 1.90641 0.00164 0.00262 -0.00233 0.00078 1.90718 A29 1.93739 0.00187 0.00153 0.00400 0.00637 1.94376 A30 1.89723 0.00180 -0.00160 0.00840 0.00630 1.90352 A31 1.86023 -0.00124 -0.00405 -0.00164 -0.00581 1.85441 D1 -0.92282 -0.00359 -0.05145 -0.02059 -0.07541 -0.99823 D2 1.03278 0.00298 0.00429 0.04468 0.05170 1.08448 D3 -3.02779 -0.00123 0.02652 -0.04941 -0.02302 -3.05081 D4 1.21946 -0.00399 -0.05025 -0.03548 -0.08925 1.13021 D5 -3.10813 0.00258 0.00548 0.02979 0.03786 -3.07026 D6 -0.88551 -0.00163 0.02772 -0.06430 -0.03685 -0.92237 D7 -3.04835 -0.00344 -0.04491 -0.02806 -0.07636 -3.12470 D8 -1.09275 0.00313 0.01082 0.03721 0.05076 -1.04199 D9 1.12986 -0.00108 0.03306 -0.05688 -0.02396 1.10590 D10 0.92266 -0.00040 0.00364 -0.00271 -0.00019 0.92247 D11 3.07552 -0.00058 0.00676 -0.00279 0.00330 3.07882 D12 -1.17863 -0.00002 0.00614 -0.00192 0.00366 -1.17497 D13 -1.17566 -0.00074 0.00128 -0.00290 -0.00247 -1.17813 D14 0.97719 -0.00092 0.00439 -0.00298 0.00102 0.97821 D15 3.00623 -0.00036 0.00377 -0.00211 0.00138 3.00762 D16 3.01340 0.00024 -0.00520 0.01399 0.00829 3.02169 D17 -1.11693 0.00006 -0.00209 0.01391 0.01178 -1.10515 D18 0.91211 0.00063 -0.00271 0.01478 0.01214 0.92425 D19 0.98784 0.00375 0.04919 0.03212 0.08456 1.07239 D20 -1.03226 -0.00245 -0.03296 -0.00067 -0.03438 -1.06663 D21 -3.10503 0.00028 0.00866 0.02587 0.03415 -3.07087 D22 -1.04033 -0.00199 -0.00776 -0.00875 -0.01521 -1.05554 D23 1.11461 -0.00211 -0.01049 -0.02231 -0.03214 1.08247 D24 3.13289 -0.00148 -0.00887 -0.01854 -0.02667 3.10622 D25 1.00930 -0.00220 0.00590 -0.02804 -0.02227 0.98703 D26 -1.10715 -0.00071 0.00508 -0.01606 -0.01102 -1.11817 D27 3.12724 -0.00111 0.00193 -0.01290 -0.01157 3.11567 D28 -1.16179 -0.00072 0.00052 -0.00381 -0.00298 -1.16477 D29 3.00494 0.00077 -0.00030 0.00817 0.00827 3.01321 D30 0.95615 0.00037 -0.00345 0.01133 0.00771 0.96386 D31 3.05242 -0.00097 0.01565 -0.01466 0.00115 3.05357 D32 0.93597 0.00051 0.01483 -0.00269 0.01240 0.94837 D33 -1.11283 0.00011 0.01168 0.00048 0.01184 -1.10099 D34 -0.92794 -0.00001 0.00396 0.01801 0.02147 -0.90647 D35 -3.06385 0.00019 -0.00110 0.01644 0.01490 -3.04895 D36 1.17870 -0.00046 0.00392 0.01107 0.01446 1.19316 D37 1.17182 -0.00037 0.00323 0.01079 0.01360 1.18542 D38 -0.96409 -0.00016 -0.00183 0.00922 0.00702 -0.95707 D39 -3.00473 -0.00081 0.00319 0.00385 0.00658 -2.99814 D40 -3.04277 0.00023 0.00561 0.01095 0.01671 -3.02606 D41 1.10450 0.00043 0.00056 0.00938 0.01014 1.11464 D42 -0.93613 -0.00022 0.00558 0.00401 0.00970 -0.92643 Item Value Threshold Converged? Maximum Force 0.051227 0.000450 NO RMS Force 0.007169 0.000300 NO Maximum Displacement 0.089657 0.001800 NO RMS Displacement 0.023633 0.001200 NO Predicted change in Energy=-8.711784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002683 0.038670 -0.008829 2 6 0 -0.025015 0.098345 1.492895 3 8 0 1.321595 0.011176 2.069355 4 6 0 2.110971 1.103105 1.631979 5 6 0 2.268030 1.132155 0.108712 6 6 0 0.883524 1.165492 -0.549871 7 1 0 0.958430 1.092351 -1.641420 8 1 0 0.407927 2.135259 -0.338073 9 1 0 2.817759 0.237066 -0.209960 10 1 0 2.862009 2.005239 -0.189262 11 1 0 1.676493 2.062882 1.974095 12 1 0 3.081211 0.989159 2.129294 13 1 0 -0.453245 1.031949 1.855923 14 17 0 -0.886907 -1.224737 2.209698 15 1 0 0.367568 -0.945406 -0.317745 16 1 0 -1.031504 0.125509 -0.381253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503075 0.000000 3 O 2.464410 1.467400 0.000000 4 C 2.879723 2.364597 1.416588 0.000000 5 C 2.523026 2.871024 2.448766 1.531618 0.000000 6 C 1.532259 2.477325 2.895635 2.504194 1.533525 7 H 2.167796 3.432076 3.882098 3.470390 2.186230 8 H 2.161640 2.772887 3.337998 2.801215 2.160051 9 H 2.834556 3.316673 2.735839 2.154603 1.097697 10 H 3.479426 3.847181 3.383861 2.166754 1.097213 11 H 3.293790 2.643121 2.084353 1.107694 2.166985 12 H 3.871099 3.293508 2.014025 1.096208 2.182765 13 H 2.160303 1.089398 2.058540 2.574959 3.235448 14 Cl 2.701834 1.734131 2.534690 3.839255 4.463486 15 H 1.095865 2.126488 2.742893 3.322239 2.847785 16 H 1.097594 2.127484 3.399357 3.857972 3.484297 6 7 8 9 10 6 C 0.000000 7 H 1.096558 0.000000 8 H 1.100682 1.757676 0.000000 9 H 2.172275 2.497538 3.070316 0.000000 10 H 2.179361 2.562369 2.462025 1.768847 0.000000 11 H 2.793656 3.811758 2.638299 3.066952 2.467567 12 H 3.469704 4.328410 3.814171 2.471267 2.540900 13 H 2.755473 3.771987 2.602408 3.949579 4.015094 14 Cl 4.057443 4.858526 4.411044 4.660060 5.499283 15 H 2.185402 2.500738 3.080997 2.722736 3.865882 16 H 2.185710 2.546104 2.472433 3.854687 4.327780 11 12 13 14 15 11 H 0.000000 12 H 1.774881 0.000000 13 H 2.369086 3.545270 0.000000 14 Cl 4.175520 4.544641 2.325049 0.000000 15 H 4.001951 4.134538 3.050983 2.835436 0.000000 16 H 4.078520 4.895219 2.482131 2.925252 1.763035 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 0.088005 1.286248 -0.142029 2 6 0 -0.602320 0.052165 0.367602 3 8 0 -0.023187 -1.175175 -0.190524 4 6 0 1.337832 -1.287296 0.186011 5 6 0 2.179387 -0.113354 -0.323399 6 6 0 1.582832 1.204884 0.184606 7 1 0 2.106822 2.070038 -0.238930 8 1 0 1.720250 1.265081 1.275016 9 1 0 2.184902 -0.128682 -1.420974 10 1 0 3.218284 -0.225116 0.011381 11 1 0 1.435474 -1.357775 1.287140 12 1 0 1.687054 -2.237967 -0.233444 13 1 0 -0.525379 -0.038330 1.450504 14 17 0 -2.276417 -0.019678 -0.078995 15 1 0 -0.082250 1.365836 -1.221658 16 1 0 -0.374984 2.166962 0.321326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4800238 1.5100735 1.2042056 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 389.4211042327 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= 3.93D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000055 -0.000599 0.003150 Ang= -0.37 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) = -731.364341635 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.003319272 -0.001103685 -0.007660747 2 6 0.037882861 0.009980014 0.014680269 3 8 -0.020353089 0.000804041 -0.013558400 4 6 0.008201156 0.006849871 -0.000538675 5 6 -0.000194640 -0.000864289 0.000440183 6 6 0.000908236 0.002716128 -0.004136379 7 1 0.000571024 -0.000249671 0.000232210 8 1 -0.000060880 -0.000478680 -0.000007913 9 1 -0.000380221 -0.000141404 -0.000016178 10 1 0.000051571 0.000038652 0.000376875 11 1 -0.000462008 -0.001764739 0.000306890 12 1 -0.001106538 -0.000375874 -0.000131646 13 1 -0.005978860 0.004018669 0.000203200 14 17 -0.018265728 -0.020241545 0.010302046 15 1 0.001694313 0.000296480 0.000167644 16 1 0.000812075 0.000516034 -0.000659377 ------------------------------------------------------------------- Cartesian Forces: Max 0.037882861 RMS 0.008505140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028778051 RMS 0.004240722 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= -1.06D-02 DEPred=-8.71D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.3872D+00 9.8056D-01 Trust test= 1.22D+00 RLast= 3.27D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00669 0.01386 0.02650 0.03112 Eigenvalues --- 0.04107 0.04711 0.04874 0.04995 0.05408 Eigenvalues --- 0.05622 0.05832 0.06353 0.07627 0.07799 Eigenvalues --- 0.07825 0.08041 0.09486 0.11159 0.11692 Eigenvalues --- 0.12105 0.13043 0.14973 0.16642 0.18645 Eigenvalues --- 0.19519 0.21667 0.26710 0.28298 0.28822 Eigenvalues --- 0.29430 0.33871 0.33915 0.33939 0.33982 Eigenvalues --- 0.33996 0.34146 0.34182 0.34474 0.35085 Eigenvalues --- 0.39058 0.59498 RFO step: Lambda=-3.88107258D-03 EMin= 5.39873576D-03 Quartic linear search produced a step of 0.44784. Iteration 1 RMS(Cart)= 0.01725360 RMS(Int)= 0.00062243 Iteration 2 RMS(Cart)= 0.00047638 RMS(Int)= 0.00042905 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00042905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84040 0.01161 -0.03838 0.04924 0.01087 2.85127 R2 2.89555 0.00369 0.00783 0.00936 0.01733 2.91288 R3 2.07089 0.00026 -0.00105 0.00076 -0.00029 2.07060 R4 2.07415 -0.00049 -0.00021 -0.00129 -0.00150 2.07265 R5 2.77298 -0.01790 -0.06620 -0.03732 -0.10334 2.66964 R6 2.05866 0.00587 -0.00246 0.02379 0.02132 2.07999 R7 3.27703 0.02878 0.05389 0.04036 0.09425 3.37128 R8 2.67696 0.00605 0.00431 0.01365 0.01781 2.69477 R9 2.89434 -0.00047 0.00377 -0.00205 0.00171 2.89604 R10 2.09324 -0.00126 0.00041 -0.00421 -0.00380 2.08944 R11 2.07153 -0.00100 0.00020 -0.00396 -0.00376 2.06778 R12 2.89794 -0.00053 0.00445 0.00046 0.00474 2.90268 R13 2.07435 -0.00007 -0.00011 -0.00033 -0.00044 2.07390 R14 2.07343 -0.00005 -0.00081 0.00035 -0.00046 2.07297 R15 2.07219 -0.00017 0.00035 -0.00145 -0.00109 2.07110 R16 2.07999 -0.00040 -0.00030 -0.00090 -0.00120 2.07879 A1 1.90941 0.00312 -0.01174 0.00591 -0.00553 1.90388 A2 1.89897 -0.00120 0.00910 -0.00634 0.00222 1.90118 A3 1.89857 -0.00004 0.00820 0.01321 0.02142 1.92000 A4 1.94490 -0.00143 -0.00384 -0.01343 -0.01723 1.92766 A5 1.94350 -0.00150 0.00198 -0.00471 -0.00286 1.94064 A6 1.86721 0.00100 -0.00282 0.00581 0.00279 1.87000 A7 1.95681 -0.00490 0.01475 -0.01388 -0.00054 1.95628 A8 1.95282 -0.00164 0.02512 -0.01463 0.00828 1.96110 A9 1.97151 -0.00124 -0.01605 -0.01198 -0.02800 1.94350 A10 1.85535 0.00375 0.02674 0.02788 0.05249 1.90784 A11 1.82182 0.00617 -0.01781 0.04160 0.02403 1.84586 A12 1.89731 -0.00134 -0.03097 -0.02367 -0.05493 1.84238 A13 1.92227 0.00654 -0.00715 0.01753 0.01030 1.93258 A14 1.95933 -0.00153 -0.00895 -0.00408 -0.01305 1.94628 A15 1.93259 -0.00137 -0.00199 -0.00631 -0.00845 1.92415 A16 1.84732 0.00107 0.01182 -0.01316 -0.00115 1.84617 A17 1.90812 0.00235 0.00032 0.01117 0.01138 1.91950 A18 1.94164 -0.00038 0.00203 0.00515 0.00714 1.94878 A19 1.87246 -0.00016 -0.00266 0.00696 0.00419 1.87665 A20 1.91235 0.00044 -0.00067 0.00237 0.00128 1.91362 A21 1.90140 0.00021 -0.00080 -0.00291 -0.00344 1.89796 A22 1.91846 -0.00064 -0.00015 0.00044 0.00022 1.91867 A23 1.92324 -0.00124 -0.00337 -0.00352 -0.00691 1.91632 A24 1.93352 0.00101 0.00428 0.00209 0.00663 1.94015 A25 1.87434 0.00020 0.00066 0.00139 0.00201 1.87635 A26 1.93321 -0.00295 -0.00864 -0.00272 -0.01147 1.92174 A27 1.91978 0.00096 0.00547 -0.00347 0.00184 1.92162 A28 1.90718 0.00087 0.00035 0.00182 0.00239 1.90957 A29 1.94376 0.00048 0.00285 -0.00489 -0.00183 1.94192 A30 1.90352 0.00111 0.00282 0.00446 0.00712 1.91065 A31 1.85441 -0.00032 -0.00260 0.00533 0.00269 1.85711 D1 -0.99823 0.00119 -0.03377 0.01198 -0.02242 -1.02065 D2 1.08448 0.00148 0.02315 0.02800 0.05144 1.13593 D3 -3.05081 -0.00249 -0.01031 -0.02359 -0.03375 -3.08456 D4 1.13021 0.00062 -0.03997 -0.00483 -0.04552 1.08469 D5 -3.07026 0.00090 0.01696 0.01118 0.02835 -3.04192 D6 -0.92237 -0.00306 -0.01651 -0.04040 -0.05685 -0.97922 D7 -3.12470 0.00113 -0.03420 0.00584 -0.02893 3.12955 D8 -1.04199 0.00142 0.02273 0.02185 0.04493 -0.99706 D9 1.10590 -0.00255 -0.01073 -0.02973 -0.04027 1.06564 D10 0.92247 -0.00022 -0.00008 -0.00750 -0.00780 0.91468 D11 3.07882 -0.00098 0.00148 -0.01800 -0.01667 3.06214 D12 -1.17497 -0.00031 0.00164 -0.01249 -0.01097 -1.18594 D13 -1.17813 0.00013 -0.00110 0.00509 0.00377 -1.17436 D14 0.97821 -0.00062 0.00046 -0.00541 -0.00511 0.97311 D15 3.00762 0.00004 0.00062 0.00010 0.00060 3.00821 D16 3.02169 0.00082 0.00371 0.00989 0.01348 3.03517 D17 -1.10515 0.00007 0.00528 -0.00062 0.00461 -1.10054 D18 0.92425 0.00074 0.00544 0.00490 0.01031 0.93456 D19 1.07239 -0.00140 0.03787 -0.00531 0.03336 1.10575 D20 -1.06663 0.00110 -0.01540 0.00258 -0.01379 -1.08042 D21 -3.07087 -0.00168 0.01530 -0.00084 0.01441 -3.05646 D22 -1.05554 -0.00255 -0.00681 -0.01129 -0.01823 -1.07377 D23 1.08247 -0.00161 -0.01439 -0.00433 -0.01876 1.06371 D24 3.10622 -0.00189 -0.01194 -0.00663 -0.01867 3.08755 D25 0.98703 -0.00180 -0.00997 -0.00165 -0.01184 0.97519 D26 -1.11817 -0.00067 -0.00493 0.00301 -0.00206 -1.12023 D27 3.11567 -0.00067 -0.00518 0.00278 -0.00260 3.11306 D28 -1.16477 -0.00067 -0.00134 0.00120 -0.00018 -1.16496 D29 3.01321 0.00046 0.00370 0.00586 0.00959 3.02280 D30 0.96386 0.00046 0.00345 0.00563 0.00905 0.97291 D31 3.05357 -0.00172 0.00051 -0.01755 -0.01717 3.03639 D32 0.94837 -0.00059 0.00555 -0.01290 -0.00739 0.94097 D33 -1.10099 -0.00059 0.00530 -0.01313 -0.00793 -1.10892 D34 -0.90647 -0.00019 0.00961 -0.00037 0.00898 -0.89749 D35 -3.04895 0.00034 0.00667 0.00945 0.01594 -3.03302 D36 1.19316 -0.00024 0.00647 0.00305 0.00932 1.20247 D37 1.18542 -0.00043 0.00609 -0.00465 0.00127 1.18669 D38 -0.95707 0.00010 0.00315 0.00516 0.00823 -0.94884 D39 -2.99814 -0.00048 0.00295 -0.00124 0.00162 -2.99653 D40 -3.02606 -0.00033 0.00748 -0.00385 0.00351 -3.02254 D41 1.11464 0.00019 0.00454 0.00596 0.01047 1.12511 D42 -0.92643 -0.00038 0.00434 -0.00044 0.00385 -0.92258 Item Value Threshold Converged? Maximum Force 0.028778 0.000450 NO RMS Force 0.004241 0.000300 NO Maximum Displacement 0.070975 0.001800 NO RMS Displacement 0.017238 0.001200 NO Predicted change in Energy=-3.241324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002901 0.038920 0.000277 2 6 0 0.003310 0.110981 1.507383 3 8 0 1.306033 0.006507 2.043817 4 6 0 2.113450 1.105226 1.626196 5 6 0 2.270071 1.140254 0.102102 6 6 0 0.883880 1.173530 -0.558778 7 1 0 0.961031 1.088295 -1.648712 8 1 0 0.404185 2.142512 -0.356116 9 1 0 2.812713 0.241440 -0.217420 10 1 0 2.870120 2.010097 -0.192271 11 1 0 1.678652 2.057058 1.983266 12 1 0 3.076836 0.974236 2.128240 13 1 0 -0.472325 1.029845 1.882831 14 17 0 -0.924465 -1.234659 2.222337 15 1 0 0.393639 -0.936904 -0.309038 16 1 0 -1.023869 0.110877 -0.378578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508828 0.000000 3 O 2.423893 1.412715 0.000000 4 C 2.869676 2.335665 1.426013 0.000000 5 C 2.522571 2.858745 2.446427 1.532521 0.000000 6 C 1.541430 2.484639 2.883340 2.508111 1.536033 7 H 2.176778 3.439957 3.863167 3.471798 2.186695 8 H 2.170977 2.785758 3.336993 2.815512 2.167029 9 H 2.825500 3.299198 2.727356 2.152677 1.097462 10 H 3.484761 3.835891 3.385384 2.167525 1.096969 11 H 3.288353 2.611599 2.085011 1.105682 2.174646 12 H 3.853844 3.252266 2.019745 1.094221 2.187159 13 H 2.179858 1.100682 2.058080 2.599572 3.271684 14 Cl 2.723888 1.784005 2.558806 3.880641 4.510064 15 H 1.095712 2.133027 2.694144 3.297450 2.829244 16 H 1.096798 2.147544 3.362637 3.853650 3.484353 6 7 8 9 10 6 C 0.000000 7 H 1.095981 0.000000 8 H 1.100048 1.758481 0.000000 9 H 2.169266 2.488873 3.071534 0.000000 10 H 2.186166 2.572073 2.474917 1.769767 0.000000 11 H 2.806113 3.826845 2.665385 3.070112 2.480880 12 H 3.474023 4.330705 3.831443 2.471613 2.549610 13 H 2.796674 3.811786 2.649373 3.977953 4.054488 14 Cl 4.099279 4.892467 4.451855 4.700829 5.545958 15 H 2.180972 2.493610 3.079794 2.692362 3.851157 16 H 2.191166 2.551159 2.483422 3.842185 4.336461 11 12 13 14 15 11 H 0.000000 12 H 1.774385 0.000000 13 H 2.385782 3.558070 0.000000 14 Cl 4.203424 4.571486 2.334025 0.000000 15 H 3.983683 4.097844 3.069573 2.869480 0.000000 16 H 4.082836 4.883165 2.502533 2.930036 1.764088 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 0.093680 1.271710 -0.143606 2 6 0 -0.578044 0.019281 0.363117 3 8 0 -0.017396 -1.148990 -0.199536 4 6 0 1.349188 -1.287937 0.183421 5 6 0 2.195448 -0.112416 -0.317193 6 6 0 1.597035 1.207887 0.190842 7 1 0 2.115883 2.071490 -0.240622 8 1 0 1.732409 1.276624 1.280362 9 1 0 2.197662 -0.121577 -1.414614 10 1 0 3.233917 -0.230631 0.015896 11 1 0 1.431835 -1.371757 1.282819 12 1 0 1.683280 -2.237551 -0.245454 13 1 0 -0.550314 -0.055955 1.460875 14 17 0 -2.307035 -0.013384 -0.075288 15 1 0 -0.054824 1.341266 -1.226977 16 1 0 -0.374932 2.156391 0.304398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359364 1.4811321 1.1895804 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 388.2612108953 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= 3.94D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001717 0.000005 0.000380 Ang= -0.20 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) = -731.368187751 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.001770501 0.002903511 -0.009194210 2 6 0.006391588 0.002350867 0.009449048 3 8 -0.001888044 0.002071204 -0.002560750 4 6 0.005378102 0.003715172 -0.001373282 5 6 -0.001060954 -0.000417459 0.000866093 6 6 0.000014125 0.000020771 -0.000827263 7 1 0.000366252 -0.000375407 0.000033749 8 1 0.000064036 -0.000287686 0.000238058 9 1 0.000118315 0.000088526 0.000069420 10 1 -0.000041368 0.000165093 0.000204530 11 1 -0.000604137 -0.001355077 -0.000035139 12 1 -0.000527486 -0.000710261 -0.000012971 13 1 -0.000238966 0.000213433 -0.002764211 14 17 -0.007697449 -0.008780416 0.004196618 15 1 0.000941609 -0.000260795 0.001219512 16 1 0.000554877 0.000658525 0.000490798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009449048 RMS 0.003102921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012306394 RMS 0.001794715 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= -3.85D-03 DEPred=-3.24D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.3872D+00 6.6593D-01 Trust test= 1.19D+00 RLast= 2.22D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00674 0.01420 0.02637 0.03135 Eigenvalues --- 0.04105 0.04713 0.04801 0.04956 0.05537 Eigenvalues --- 0.05714 0.05920 0.06546 0.07632 0.07787 Eigenvalues --- 0.07843 0.07933 0.09672 0.11109 0.11636 Eigenvalues --- 0.12118 0.13331 0.15016 0.17062 0.17883 Eigenvalues --- 0.19461 0.22598 0.26236 0.28424 0.28766 Eigenvalues --- 0.29099 0.31614 0.33871 0.33944 0.33949 Eigenvalues --- 0.33984 0.33996 0.34148 0.34197 0.34486 Eigenvalues --- 0.38601 0.55503 RFO step: Lambda=-6.38243259D-04 EMin= 5.40016517D-03 Quartic linear search produced a step of 0.28773. Iteration 1 RMS(Cart)= 0.00817580 RMS(Int)= 0.00010921 Iteration 2 RMS(Cart)= 0.00007996 RMS(Int)= 0.00008371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85127 0.00757 0.00313 0.01702 0.02011 2.87138 R2 2.91288 0.00021 0.00499 -0.00164 0.00334 2.91622 R3 2.07060 0.00022 -0.00008 0.00031 0.00023 2.07083 R4 2.07265 -0.00064 -0.00043 -0.00202 -0.00246 2.07019 R5 2.66964 -0.00018 -0.02973 0.00798 -0.02176 2.64788 R6 2.07999 -0.00066 0.00614 -0.01443 -0.00829 2.07169 R7 3.37128 0.01231 0.02712 0.01147 0.03859 3.40987 R8 2.69477 0.00280 0.00512 0.00513 0.01025 2.70502 R9 2.89604 -0.00094 0.00049 -0.00438 -0.00385 2.89219 R10 2.08944 -0.00094 -0.00109 -0.00226 -0.00336 2.08608 R11 2.06778 -0.00039 -0.00108 -0.00044 -0.00152 2.06626 R12 2.90268 0.00015 0.00136 -0.00003 0.00134 2.90403 R13 2.07390 -0.00003 -0.00013 -0.00007 -0.00019 2.07371 R14 2.07297 0.00005 -0.00013 0.00008 -0.00005 2.07292 R15 2.07110 0.00002 -0.00031 0.00033 0.00001 2.07112 R16 2.07879 -0.00024 -0.00034 -0.00059 -0.00093 2.07786 A1 1.90388 0.00129 -0.00159 0.00327 0.00161 1.90549 A2 1.90118 -0.00121 0.00064 -0.01290 -0.01233 1.88886 A3 1.92000 -0.00028 0.00616 -0.00261 0.00358 1.92358 A4 1.92766 -0.00037 -0.00496 0.00094 -0.00405 1.92361 A5 1.94064 -0.00026 -0.00082 0.00193 0.00111 1.94176 A6 1.87000 0.00077 0.00080 0.00900 0.00977 1.87977 A7 1.95628 -0.00289 -0.00015 -0.00127 -0.00153 1.95475 A8 1.96110 -0.00256 0.00238 -0.01841 -0.01635 1.94475 A9 1.94350 0.00033 -0.00806 0.00067 -0.00753 1.93597 A10 1.90784 0.00197 0.01510 0.00519 0.02019 1.92803 A11 1.84586 0.00327 0.00692 0.01052 0.01747 1.86333 A12 1.84238 0.00044 -0.01581 0.00547 -0.01088 1.83150 A13 1.93258 0.00236 0.00296 0.01159 0.01450 1.94708 A14 1.94628 -0.00025 -0.00375 -0.00165 -0.00536 1.94093 A15 1.92415 -0.00101 -0.00243 -0.00816 -0.01061 1.91354 A16 1.84617 0.00011 -0.00033 -0.00149 -0.00180 1.84437 A17 1.91950 0.00071 0.00328 0.00142 0.00461 1.92410 A18 1.94878 0.00018 0.00205 0.00403 0.00602 1.95480 A19 1.87665 0.00023 0.00120 0.00585 0.00697 1.88362 A20 1.91362 0.00117 0.00037 0.00450 0.00489 1.91851 A21 1.89796 -0.00024 -0.00099 -0.00034 -0.00133 1.89663 A22 1.91867 -0.00065 0.00006 -0.00376 -0.00374 1.91494 A23 1.91632 -0.00058 -0.00199 0.00189 -0.00012 1.91621 A24 1.94015 0.00005 0.00191 -0.00180 0.00011 1.94026 A25 1.87635 0.00021 0.00058 -0.00056 0.00002 1.87637 A26 1.92174 -0.00007 -0.00330 0.00555 0.00223 1.92398 A27 1.92162 -0.00003 0.00053 -0.00199 -0.00149 1.92013 A28 1.90957 0.00004 0.00069 -0.00132 -0.00060 1.90897 A29 1.94192 -0.00023 -0.00053 -0.00302 -0.00354 1.93839 A30 1.91065 0.00010 0.00205 -0.00152 0.00053 1.91117 A31 1.85711 0.00020 0.00078 0.00212 0.00289 1.86000 D1 -1.02065 0.00181 -0.00645 0.02058 0.01412 -1.00653 D2 1.13593 0.00027 0.01480 0.01248 0.02717 1.16309 D3 -3.08456 -0.00064 -0.00971 0.00766 -0.00192 -3.08648 D4 1.08469 0.00141 -0.01310 0.01590 0.00278 1.08747 D5 -3.04192 -0.00013 0.00816 0.00780 0.01583 -3.02609 D6 -0.97922 -0.00105 -0.01636 0.00297 -0.01326 -0.99248 D7 3.12955 0.00147 -0.00833 0.01772 0.00938 3.13893 D8 -0.99706 -0.00007 0.01293 0.00962 0.02243 -0.97463 D9 1.06564 -0.00099 -0.01159 0.00480 -0.00665 1.05898 D10 0.91468 -0.00024 -0.00224 -0.00817 -0.01043 0.90425 D11 3.06214 -0.00060 -0.00480 -0.00958 -0.01438 3.04776 D12 -1.18594 -0.00035 -0.00316 -0.00893 -0.01209 -1.19803 D13 -1.17436 0.00066 0.00108 0.00507 0.00614 -1.16822 D14 0.97311 0.00030 -0.00147 0.00366 0.00219 0.97529 D15 3.00821 0.00055 0.00017 0.00431 0.00448 3.01269 D16 3.03517 0.00011 0.00388 -0.00800 -0.00414 3.03103 D17 -1.10054 -0.00026 0.00133 -0.00941 -0.00810 -1.10864 D18 0.93456 0.00000 0.00297 -0.00876 -0.00580 0.92876 D19 1.10575 -0.00194 0.00960 -0.01705 -0.00738 1.09836 D20 -1.08042 0.00197 -0.00397 0.00383 -0.00012 -1.08055 D21 -3.05646 -0.00108 0.00415 -0.01014 -0.00612 -3.06258 D22 -1.07377 -0.00035 -0.00525 0.00718 0.00188 -1.07189 D23 1.06371 -0.00033 -0.00540 0.00213 -0.00324 1.06047 D24 3.08755 -0.00051 -0.00537 0.00416 -0.00124 3.08631 D25 0.97519 -0.00083 -0.00341 -0.00410 -0.00752 0.96767 D26 -1.12023 -0.00068 -0.00059 -0.00888 -0.00950 -1.12973 D27 3.11306 -0.00043 -0.00075 -0.00586 -0.00662 3.10644 D28 -1.16496 0.00013 -0.00005 0.00643 0.00640 -1.15856 D29 3.02280 0.00028 0.00276 0.00164 0.00443 3.02723 D30 0.97291 0.00054 0.00261 0.00467 0.00730 0.98021 D31 3.03639 -0.00073 -0.00494 -0.00441 -0.00938 3.02701 D32 0.94097 -0.00058 -0.00213 -0.00919 -0.01135 0.92962 D33 -1.10892 -0.00033 -0.00228 -0.00617 -0.00848 -1.11740 D34 -0.89749 -0.00020 0.00258 -0.00098 0.00157 -0.89592 D35 -3.03302 0.00005 0.00459 -0.00024 0.00432 -3.02870 D36 1.20247 -0.00012 0.00268 -0.00010 0.00256 1.20503 D37 1.18669 -0.00013 0.00037 0.00252 0.00288 1.18957 D38 -0.94884 0.00012 0.00237 0.00326 0.00562 -0.94321 D39 -2.99653 -0.00005 0.00046 0.00340 0.00386 -2.99267 D40 -3.02254 -0.00021 0.00101 0.00190 0.00289 -3.01965 D41 1.12511 0.00004 0.00301 0.00264 0.00564 1.13076 D42 -0.92258 -0.00013 0.00111 0.00279 0.00388 -0.91870 Item Value Threshold Converged? Maximum Force 0.012306 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.032940 0.001800 NO RMS Displacement 0.008158 0.001200 NO Predicted change in Energy=-5.339474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000697 0.042980 0.000018 2 6 0 0.007537 0.108939 1.518033 3 8 0 1.304119 0.012957 2.040546 4 6 0 2.121976 1.111179 1.623377 5 6 0 2.271697 1.142837 0.100566 6 6 0 0.885196 1.175012 -0.561371 7 1 0 0.966450 1.082723 -1.650440 8 1 0 0.406483 2.144952 -0.363709 9 1 0 2.814624 0.243899 -0.217773 10 1 0 2.871705 2.012498 -0.194320 11 1 0 1.683696 2.058057 1.983850 12 1 0 3.082659 0.971959 2.126634 13 1 0 -0.486198 1.017536 1.882089 14 17 0 -0.941391 -1.252090 2.227316 15 1 0 0.395024 -0.933028 -0.302743 16 1 0 -1.026720 0.117805 -0.376536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519470 0.000000 3 O 2.422230 1.401199 0.000000 4 C 2.877860 2.342314 1.431437 0.000000 5 C 2.526573 2.864364 2.444659 1.530481 0.000000 6 C 1.543198 2.496141 2.880250 2.511339 1.536744 7 H 2.177257 3.450651 3.857693 3.471876 2.184789 8 H 2.171723 2.800975 3.336405 2.821367 2.167674 9 H 2.830872 3.303177 2.726714 2.149830 1.097360 10 H 3.488189 3.841764 3.383802 2.162983 1.096940 11 H 3.291398 2.612576 2.080800 1.103906 2.174887 12 H 3.859091 3.251396 2.022449 1.093418 2.189020 13 H 2.174319 1.096293 2.059010 2.622646 3.285652 14 Cl 2.742803 1.804425 2.584095 3.915866 4.536814 15 H 1.095834 2.133324 2.685582 3.297133 2.827327 16 H 1.095498 2.158508 3.359477 3.860146 3.486814 6 7 8 9 10 6 C 0.000000 7 H 1.095988 0.000000 8 H 1.099555 1.759992 0.000000 9 H 2.169729 2.484332 3.071555 0.000000 10 H 2.186853 2.571918 2.474583 1.769675 0.000000 11 H 2.809897 3.830637 2.673922 3.068764 2.481506 12 H 3.477851 4.330923 3.839224 2.469445 2.552264 13 H 2.806424 3.820104 2.666749 3.987902 4.071479 14 Cl 4.123594 4.912047 4.479963 4.724839 5.573290 15 H 2.179677 2.491198 3.078606 2.691996 3.849913 16 H 2.192549 2.554726 2.482652 3.846691 4.338292 11 12 13 14 15 11 H 0.000000 12 H 1.776821 0.000000 13 H 2.408625 3.577516 0.000000 14 Cl 4.231718 4.598861 2.340425 0.000000 15 H 3.979419 4.093194 3.058553 2.879064 0.000000 16 H 4.084403 4.886966 2.490595 2.943457 1.769478 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 0.094861 1.272989 -0.138287 2 6 0 -0.576603 0.005588 0.363329 3 8 0 -0.006388 -1.146476 -0.194311 4 6 0 1.367456 -1.288287 0.181791 5 6 0 2.203117 -0.107716 -0.318505 6 6 0 1.601649 1.212097 0.189344 7 1 0 2.116224 2.074271 -0.250043 8 1 0 1.741570 1.284546 1.277551 9 1 0 2.203755 -0.117809 -1.415818 10 1 0 3.242337 -0.222976 0.013180 11 1 0 1.444700 -1.372844 1.279741 12 1 0 1.696342 -2.236250 -0.252677 13 1 0 -0.560192 -0.049940 1.458092 14 17 0 -2.326312 -0.014318 -0.077205 15 1 0 -0.054805 1.334168 -1.222127 16 1 0 -0.374397 2.154015 0.313048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360583 1.4622167 1.1770262 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 387.0190717484 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= 4.01D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000272 -0.000120 -0.001001 Ang= -0.12 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) = -731.368806613 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000650241 0.001416462 -0.003950882 2 6 0.000053946 -0.000296099 0.000506324 3 8 0.002040448 0.000179248 0.001069494 4 6 0.000643490 0.001348033 -0.001162890 5 6 -0.000508318 -0.000222141 0.000503068 6 6 -0.000278360 -0.000641116 0.000520101 7 1 0.000116786 -0.000167198 0.000072709 8 1 0.000039942 0.000054658 0.000114623 9 1 0.000133817 0.000080574 -0.000057843 10 1 -0.000013747 0.000157658 -0.000156533 11 1 -0.000056231 -0.000229726 0.000007431 12 1 -0.000383495 -0.000652298 0.000039456 13 1 -0.000444664 0.002492511 0.000102491 14 17 -0.002253846 -0.003552680 0.001781306 15 1 0.000171074 -0.000231410 0.000221157 16 1 0.000088918 0.000263523 0.000389986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950882 RMS 0.001090268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563883 RMS 0.000707507 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= -6.19D-04 DEPred=-5.34D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 2.3872D+00 2.6911D-01 Trust test= 1.16D+00 RLast= 8.97D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00670 0.01419 0.02655 0.03124 Eigenvalues --- 0.04119 0.04656 0.04892 0.04921 0.05533 Eigenvalues --- 0.05829 0.06075 0.06561 0.07668 0.07787 Eigenvalues --- 0.07884 0.07946 0.09598 0.11178 0.11531 Eigenvalues --- 0.12086 0.13050 0.14960 0.16769 0.18380 Eigenvalues --- 0.20195 0.22411 0.24783 0.27649 0.28400 Eigenvalues --- 0.29023 0.29747 0.33871 0.33933 0.33946 Eigenvalues --- 0.33984 0.34002 0.34149 0.34195 0.34486 Eigenvalues --- 0.38302 0.50780 RFO step: Lambda=-1.39036477D-04 EMin= 5.36518172D-03 Quartic linear search produced a step of 0.23430. Iteration 1 RMS(Cart)= 0.00389619 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00001285 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87138 0.00273 0.00471 0.00751 0.01222 2.88360 R2 2.91622 -0.00088 0.00078 -0.00370 -0.00292 2.91330 R3 2.07083 0.00021 0.00005 0.00059 0.00064 2.07147 R4 2.07019 -0.00020 -0.00058 -0.00042 -0.00100 2.06919 R5 2.64788 0.00206 -0.00510 0.00551 0.00041 2.64829 R6 2.07169 0.00230 -0.00194 0.01706 0.01512 2.08681 R7 3.40987 0.00456 0.00904 0.00599 0.01503 3.42490 R8 2.70502 0.00050 0.00240 0.00083 0.00324 2.70826 R9 2.89219 -0.00044 -0.00090 -0.00164 -0.00254 2.88965 R10 2.08608 -0.00017 -0.00079 -0.00023 -0.00101 2.08507 R11 2.06626 -0.00024 -0.00036 -0.00065 -0.00101 2.06525 R12 2.90403 -0.00029 0.00032 -0.00165 -0.00133 2.90269 R13 2.07371 0.00002 -0.00005 0.00008 0.00003 2.07374 R14 2.07292 0.00016 -0.00001 0.00053 0.00052 2.07343 R15 2.07112 -0.00005 0.00000 -0.00019 -0.00019 2.07093 R16 2.07786 0.00005 -0.00022 0.00027 0.00005 2.07791 A1 1.90549 0.00016 0.00038 -0.00018 0.00018 1.90567 A2 1.88886 -0.00018 -0.00289 0.00039 -0.00250 1.88636 A3 1.92358 -0.00022 0.00084 -0.00360 -0.00275 1.92083 A4 1.92361 0.00001 -0.00095 0.00161 0.00066 1.92427 A5 1.94176 0.00004 0.00026 -0.00021 0.00005 1.94181 A6 1.87977 0.00018 0.00229 0.00202 0.00431 1.88408 A7 1.95475 -0.00077 -0.00036 -0.00104 -0.00141 1.95334 A8 1.94475 -0.00065 -0.00383 -0.00133 -0.00518 1.93957 A9 1.93597 0.00057 -0.00176 0.00175 -0.00004 1.93593 A10 1.92803 0.00020 0.00473 -0.00328 0.00144 1.92946 A11 1.86333 0.00035 0.00409 -0.00144 0.00266 1.86598 A12 1.83150 0.00042 -0.00255 0.00578 0.00315 1.83464 A13 1.94708 -0.00022 0.00340 -0.00075 0.00265 1.94973 A14 1.94093 0.00042 -0.00125 0.00162 0.00037 1.94129 A15 1.91354 -0.00020 -0.00249 0.00121 -0.00128 1.91226 A16 1.84437 -0.00056 -0.00042 -0.00776 -0.00818 1.83619 A17 1.92410 0.00002 0.00108 0.00201 0.00306 1.92717 A18 1.95480 0.00013 0.00141 0.00051 0.00190 1.95671 A19 1.88362 0.00015 0.00163 0.00212 0.00372 1.88734 A20 1.91851 0.00030 0.00115 0.00010 0.00125 1.91976 A21 1.89663 -0.00003 -0.00031 0.00112 0.00080 1.89743 A22 1.91494 -0.00006 -0.00088 0.00058 -0.00030 1.91464 A23 1.91621 -0.00007 -0.00003 0.00083 0.00080 1.91701 A24 1.94026 -0.00015 0.00003 -0.00181 -0.00178 1.93847 A25 1.87637 0.00001 0.00000 -0.00077 -0.00076 1.87561 A26 1.92398 0.00043 0.00052 0.00169 0.00221 1.92618 A27 1.92013 -0.00019 -0.00035 -0.00169 -0.00203 1.91810 A28 1.90897 -0.00004 -0.00014 0.00082 0.00067 1.90964 A29 1.93839 -0.00018 -0.00083 -0.00118 -0.00201 1.93637 A30 1.91117 -0.00017 0.00012 -0.00058 -0.00046 1.91072 A31 1.86000 0.00015 0.00068 0.00094 0.00162 1.86162 D1 -1.00653 0.00044 0.00331 0.00216 0.00547 -1.00107 D2 1.16309 -0.00036 0.00637 -0.00395 0.00241 1.16550 D3 -3.08648 0.00012 -0.00045 0.00349 0.00306 -3.08342 D4 1.08747 0.00044 0.00065 0.00423 0.00488 1.09236 D5 -3.02609 -0.00036 0.00371 -0.00187 0.00182 -3.02427 D6 -0.99248 0.00012 -0.00311 0.00557 0.00248 -0.98999 D7 3.13893 0.00043 0.00220 0.00487 0.00706 -3.13719 D8 -0.97463 -0.00037 0.00526 -0.00124 0.00400 -0.97063 D9 1.05898 0.00011 -0.00156 0.00620 0.00466 1.06364 D10 0.90425 0.00003 -0.00244 0.00067 -0.00177 0.90248 D11 3.04776 -0.00004 -0.00337 -0.00083 -0.00419 3.04357 D12 -1.19803 0.00001 -0.00283 -0.00018 -0.00302 -1.20104 D13 -1.16822 0.00015 0.00144 -0.00066 0.00078 -1.16743 D14 0.97529 0.00008 0.00051 -0.00215 -0.00164 0.97365 D15 3.01269 0.00013 0.00105 -0.00151 -0.00046 3.01223 D16 3.03103 -0.00011 -0.00097 -0.00410 -0.00507 3.02596 D17 -1.10864 -0.00018 -0.00190 -0.00560 -0.00750 -1.11614 D18 0.92876 -0.00013 -0.00136 -0.00496 -0.00632 0.92244 D19 1.09836 -0.00075 -0.00173 -0.00377 -0.00550 1.09287 D20 -1.08055 0.00051 -0.00003 0.00120 0.00121 -1.07934 D21 -3.06258 -0.00027 -0.00143 -0.00319 -0.00464 -3.06723 D22 -1.07189 -0.00003 0.00044 0.00091 0.00136 -1.07053 D23 1.06047 0.00014 -0.00076 0.00535 0.00460 1.06507 D24 3.08631 -0.00008 -0.00029 0.00426 0.00397 3.09028 D25 0.96767 0.00011 -0.00176 0.00097 -0.00078 0.96689 D26 -1.12973 0.00003 -0.00222 -0.00079 -0.00301 -1.13274 D27 3.10644 0.00007 -0.00155 -0.00084 -0.00239 3.10405 D28 -1.15856 0.00006 0.00150 -0.00303 -0.00152 -1.16007 D29 3.02723 -0.00001 0.00104 -0.00479 -0.00374 3.02349 D30 0.98021 0.00002 0.00171 -0.00484 -0.00312 0.97709 D31 3.02701 -0.00023 -0.00220 -0.00741 -0.00961 3.01740 D32 0.92962 -0.00031 -0.00266 -0.00917 -0.01184 0.91778 D33 -1.11740 -0.00027 -0.00199 -0.00922 -0.01122 -1.12862 D34 -0.89592 -0.00012 0.00037 -0.00182 -0.00145 -0.89737 D35 -3.02870 -0.00004 0.00101 -0.00004 0.00098 -3.02772 D36 1.20503 -0.00001 0.00060 -0.00012 0.00048 1.20551 D37 1.18957 -0.00001 0.00067 0.00013 0.00081 1.19038 D38 -0.94321 0.00006 0.00132 0.00192 0.00324 -0.93997 D39 -2.99267 0.00009 0.00091 0.00183 0.00274 -2.98993 D40 -3.01965 -0.00014 0.00068 -0.00142 -0.00073 -3.02038 D41 1.13076 -0.00006 0.00132 0.00037 0.00169 1.13245 D42 -0.91870 -0.00003 0.00091 0.00028 0.00119 -0.91750 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.020327 0.001800 NO RMS Displacement 0.003895 0.001200 NO Predicted change in Energy=-9.181369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000710 0.043615 -0.003006 2 6 0 0.006972 0.107185 1.521586 3 8 0 1.304770 0.015583 2.042450 4 6 0 2.123556 1.114079 1.621954 5 6 0 2.271611 1.143586 0.100289 6 6 0 0.885895 1.174301 -0.561728 7 1 0 0.969574 1.079355 -1.650285 8 1 0 0.407387 2.144713 -0.365736 9 1 0 2.816517 0.245784 -0.217933 10 1 0 2.869791 2.014263 -0.196322 11 1 0 1.687077 2.060310 1.984665 12 1 0 3.082095 0.966430 2.125736 13 1 0 -0.492580 1.022779 1.884346 14 17 0 -0.943891 -1.262847 2.231226 15 1 0 0.394947 -0.933108 -0.304771 16 1 0 -1.026848 0.122186 -0.376935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525936 0.000000 3 O 2.426717 1.401417 0.000000 4 C 2.880780 2.346026 1.433151 0.000000 5 C 2.526667 2.867542 2.445232 1.529135 0.000000 6 C 1.541652 2.500288 2.880942 2.510757 1.536040 7 H 2.174336 3.454343 3.857493 3.469932 2.182644 8 H 2.170882 2.806036 3.337341 2.821056 2.166741 9 H 2.832637 3.307367 2.729048 2.149259 1.097377 10 H 3.487205 3.844982 3.384688 2.161788 1.097214 11 H 3.296440 2.617612 2.080963 1.103371 2.175531 12 H 3.858344 3.249566 2.017407 1.092883 2.188768 13 H 2.182384 1.104292 2.066376 2.630847 3.292143 14 Cl 2.754674 1.812379 2.593549 3.928133 4.546566 15 H 1.096173 2.137361 2.690212 3.300202 2.828179 16 H 1.094968 2.161803 3.361730 3.860629 3.485804 6 7 8 9 10 6 C 0.000000 7 H 1.095889 0.000000 8 H 1.099583 1.760996 0.000000 9 H 2.169709 2.481465 3.071105 0.000000 10 H 2.185155 2.568830 2.471670 1.769414 0.000000 11 H 2.812654 3.832746 2.677520 3.069133 2.481459 12 H 3.476920 4.328260 3.840553 2.466303 2.556361 13 H 2.811838 3.825534 2.670495 3.996677 4.076489 14 Cl 4.133812 4.920710 4.492397 4.734450 5.583603 15 H 2.179044 2.488095 3.078451 2.694685 3.850145 16 H 2.190818 2.554075 2.479470 3.848638 4.335479 11 12 13 14 15 11 H 0.000000 12 H 1.778356 0.000000 13 H 2.416080 3.583259 0.000000 14 Cl 4.245723 4.603191 2.355439 0.000000 15 H 3.983927 4.091012 3.066828 2.886606 0.000000 16 H 4.086425 4.884621 2.491968 2.954268 1.772105 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 0.099258 1.276122 -0.136442 2 6 0 -0.577027 0.003622 0.365419 3 8 0 -0.004218 -1.147762 -0.191514 4 6 0 1.372453 -1.288441 0.181189 5 6 0 2.205159 -0.107906 -0.320001 6 6 0 1.604951 1.211518 0.188219 7 1 0 2.119231 2.072060 -0.254448 8 1 0 1.747740 1.284255 1.276063 9 1 0 2.206068 -0.118337 -1.417328 10 1 0 3.244977 -0.221624 0.011246 11 1 0 1.451078 -1.376778 1.278204 12 1 0 1.693617 -2.235219 -0.260238 13 1 0 -0.558289 -0.048718 1.468310 14 17 0 -2.334031 -0.013844 -0.078821 15 1 0 -0.052920 1.337502 -1.220263 16 1 0 -0.367977 2.154818 0.320220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5287803 1.4547678 1.1719281 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 386.3735635404 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= 4.05D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 -0.000120 0.000112 Ang= -0.03 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) = -731.368884333 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.000554464 0.000554547 -0.000049928 2 6 -0.001843739 0.002623939 -0.000511019 3 8 0.000518678 -0.000040746 0.000722245 4 6 -0.000073049 -0.000143853 -0.000248372 5 6 -0.000046637 0.000051957 0.000165973 6 6 -0.000211266 -0.000381983 0.000313476 7 1 0.000009263 0.000075107 -0.000055570 8 1 0.000010935 0.000019820 0.000003625 9 1 0.000049526 0.000040999 -0.000010759 10 1 -0.000016297 0.000022729 -0.000070311 11 1 0.000003491 0.000022303 -0.000018726 12 1 0.000116841 0.000057097 -0.000032370 13 1 0.001501937 -0.001998526 -0.000947005 14 17 -0.000311531 -0.000844754 0.000495697 15 1 -0.000135719 -0.000018795 0.000112632 16 1 -0.000126898 -0.000039841 0.000130413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623939 RMS 0.000656247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002644157 RMS 0.000326974 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= -7.77D-05 DEPred=-9.18D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.3872D+00 1.2301D-01 Trust test= 8.46D-01 RLast= 4.10D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00534 0.00668 0.01395 0.02653 0.03121 Eigenvalues --- 0.04102 0.04699 0.04821 0.04936 0.05485 Eigenvalues --- 0.05822 0.05903 0.06360 0.07635 0.07746 Eigenvalues --- 0.07895 0.07950 0.09607 0.11172 0.11574 Eigenvalues --- 0.12069 0.12931 0.14869 0.16599 0.17677 Eigenvalues --- 0.20822 0.22859 0.26795 0.27748 0.28604 Eigenvalues --- 0.29568 0.31771 0.33871 0.33932 0.33975 Eigenvalues --- 0.33990 0.34003 0.34153 0.34211 0.34505 Eigenvalues --- 0.38031 0.46491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.75417731D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87145 0.12855 Iteration 1 RMS(Cart)= 0.00144454 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88360 -0.00041 -0.00157 0.00176 0.00018 2.88379 R2 2.91330 -0.00038 0.00038 -0.00169 -0.00132 2.91198 R3 2.07147 -0.00006 -0.00008 -0.00004 -0.00012 2.07135 R4 2.06919 0.00007 0.00013 -0.00011 0.00002 2.06921 R5 2.64829 0.00070 -0.00005 0.00128 0.00123 2.64952 R6 2.08681 -0.00264 -0.00194 -0.00758 -0.00952 2.07729 R7 3.42490 0.00099 -0.00193 0.00469 0.00275 3.42765 R8 2.70826 0.00008 -0.00042 0.00135 0.00093 2.70920 R9 2.88965 -0.00014 0.00033 -0.00115 -0.00082 2.88883 R10 2.08507 0.00001 0.00013 -0.00020 -0.00007 2.08500 R11 2.06525 0.00008 0.00013 -0.00005 0.00008 2.06533 R12 2.90269 0.00000 0.00017 -0.00074 -0.00057 2.90213 R13 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R14 2.07343 0.00003 -0.00007 0.00016 0.00010 2.07353 R15 2.07093 0.00005 0.00002 0.00012 0.00014 2.07107 R16 2.07791 0.00001 -0.00001 0.00003 0.00002 2.07793 A1 1.90567 -0.00001 -0.00002 0.00056 0.00054 1.90621 A2 1.88636 -0.00006 0.00032 -0.00097 -0.00065 1.88570 A3 1.92083 -0.00011 0.00035 -0.00241 -0.00205 1.91877 A4 1.92427 0.00010 -0.00008 0.00150 0.00141 1.92568 A5 1.94181 0.00009 -0.00001 0.00032 0.00031 1.94212 A6 1.88408 -0.00002 -0.00055 0.00095 0.00039 1.88447 A7 1.95334 0.00016 0.00018 0.00012 0.00030 1.95364 A8 1.93957 -0.00013 0.00067 -0.00214 -0.00148 1.93809 A9 1.93593 0.00024 0.00001 0.00133 0.00133 1.93726 A10 1.92946 -0.00015 -0.00018 -0.00157 -0.00176 1.92771 A11 1.86598 -0.00028 -0.00034 0.00020 -0.00015 1.86584 A12 1.83464 0.00017 -0.00040 0.00230 0.00190 1.83654 A13 1.94973 -0.00028 -0.00034 0.00100 0.00066 1.95039 A14 1.94129 0.00010 -0.00005 0.00091 0.00086 1.94216 A15 1.91226 -0.00001 0.00016 -0.00056 -0.00040 1.91186 A16 1.83619 0.00002 0.00105 -0.00077 0.00028 1.83646 A17 1.92717 -0.00011 -0.00039 0.00005 -0.00034 1.92683 A18 1.95671 -0.00002 -0.00024 -0.00024 -0.00049 1.95622 A19 1.88734 0.00002 -0.00048 0.00056 0.00009 1.88743 A20 1.91976 -0.00004 -0.00016 0.00005 -0.00011 1.91965 A21 1.89743 0.00001 -0.00010 0.00055 0.00045 1.89788 A22 1.91464 0.00005 0.00004 0.00016 0.00020 1.91484 A23 1.91701 0.00007 -0.00010 0.00069 0.00058 1.91759 A24 1.93847 -0.00006 0.00023 -0.00104 -0.00081 1.93767 A25 1.87561 -0.00003 0.00010 -0.00039 -0.00029 1.87532 A26 1.92618 0.00018 -0.00028 0.00086 0.00057 1.92676 A27 1.91810 -0.00001 0.00026 0.00060 0.00086 1.91896 A28 1.90964 -0.00005 -0.00009 -0.00006 -0.00015 1.90950 A29 1.93637 -0.00006 0.00026 -0.00073 -0.00047 1.93591 A30 1.91072 -0.00008 0.00006 -0.00066 -0.00060 1.91011 A31 1.86162 0.00001 -0.00021 -0.00004 -0.00025 1.86137 D1 -1.00107 0.00002 -0.00070 0.00229 0.00159 -0.99948 D2 1.16550 -0.00016 -0.00031 -0.00128 -0.00159 1.16391 D3 -3.08342 0.00011 -0.00039 0.00107 0.00068 -3.08274 D4 1.09236 0.00011 -0.00063 0.00385 0.00322 1.09558 D5 -3.02427 -0.00008 -0.00023 0.00027 0.00004 -3.02423 D6 -0.98999 0.00019 -0.00032 0.00263 0.00231 -0.98769 D7 -3.13719 -0.00001 -0.00091 0.00307 0.00217 -3.13503 D8 -0.97063 -0.00019 -0.00051 -0.00050 -0.00101 -0.97164 D9 1.06364 0.00008 -0.00060 0.00185 0.00125 1.06490 D10 0.90248 0.00000 0.00023 0.00018 0.00041 0.90289 D11 3.04357 0.00004 0.00054 0.00024 0.00078 3.04434 D12 -1.20104 0.00002 0.00039 0.00050 0.00089 -1.20016 D13 -1.16743 0.00002 -0.00010 0.00013 0.00003 -1.16740 D14 0.97365 0.00006 0.00021 0.00019 0.00040 0.97405 D15 3.01223 0.00003 0.00006 0.00045 0.00051 3.01274 D16 3.02596 -0.00008 0.00065 -0.00225 -0.00160 3.02436 D17 -1.11614 -0.00005 0.00096 -0.00219 -0.00123 -1.11737 D18 0.92244 -0.00007 0.00081 -0.00193 -0.00112 0.92132 D19 1.09287 -0.00013 0.00071 -0.00391 -0.00321 1.08966 D20 -1.07934 0.00004 -0.00016 -0.00003 -0.00019 -1.07953 D21 -3.06723 0.00007 0.00060 -0.00207 -0.00147 -3.06870 D22 -1.07053 0.00016 -0.00017 0.00248 0.00230 -1.06823 D23 1.06507 0.00008 -0.00059 0.00277 0.00218 1.06725 D24 3.09028 0.00012 -0.00051 0.00275 0.00224 3.09252 D25 0.96689 0.00003 0.00010 -0.00087 -0.00077 0.96612 D26 -1.13274 -0.00004 0.00039 -0.00208 -0.00170 -1.13443 D27 3.10405 -0.00004 0.00031 -0.00203 -0.00172 3.10233 D28 -1.16007 0.00005 0.00019 -0.00081 -0.00062 -1.16069 D29 3.02349 -0.00002 0.00048 -0.00202 -0.00154 3.02194 D30 0.97709 -0.00002 0.00040 -0.00197 -0.00157 0.97552 D31 3.01740 0.00011 0.00124 -0.00140 -0.00016 3.01724 D32 0.91778 0.00004 0.00152 -0.00261 -0.00109 0.91668 D33 -1.12862 0.00004 0.00144 -0.00256 -0.00111 -1.12974 D34 -0.89737 0.00001 0.00019 -0.00071 -0.00052 -0.89789 D35 -3.02772 -0.00006 -0.00013 -0.00155 -0.00168 -3.02940 D36 1.20551 0.00001 -0.00006 -0.00067 -0.00073 1.20478 D37 1.19038 0.00004 -0.00010 0.00043 0.00033 1.19071 D38 -0.93997 -0.00003 -0.00042 -0.00042 -0.00083 -0.94080 D39 -2.98993 0.00004 -0.00035 0.00047 0.00012 -2.98981 D40 -3.02038 0.00001 0.00009 -0.00025 -0.00016 -3.02054 D41 1.13245 -0.00006 -0.00022 -0.00110 -0.00132 1.13113 D42 -0.91750 0.00002 -0.00015 -0.00021 -0.00037 -0.91787 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.006477 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-1.721998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000565 0.043964 -0.003302 2 6 0 0.005790 0.106864 1.521422 3 8 0 1.303743 0.016883 2.043925 4 6 0 2.123636 1.114541 1.621715 5 6 0 2.271643 1.143392 0.100469 6 6 0 0.886128 1.174000 -0.561275 7 1 0 0.970293 1.080272 -1.649976 8 1 0 0.407981 2.144475 -0.364651 9 1 0 2.817235 0.246010 -0.217762 10 1 0 2.869122 2.014394 -0.196797 11 1 0 1.687861 2.061318 1.983736 12 1 0 3.082419 0.966790 2.125095 13 1 0 -0.490526 1.019436 1.880919 14 17 0 -0.945224 -1.264276 2.232441 15 1 0 0.393701 -0.933452 -0.304412 16 1 0 -1.027074 0.123603 -0.376011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526034 0.000000 3 O 2.427569 1.402065 0.000000 4 C 2.880807 2.347497 1.433645 0.000000 5 C 2.526350 2.868377 2.445991 1.528701 0.000000 6 C 1.540954 2.500280 2.881039 2.510061 1.535739 7 H 2.174405 3.454787 3.858353 3.469198 2.182098 8 H 2.170168 2.805510 3.336207 2.819555 2.166043 9 H 2.833163 3.308828 2.731004 2.149209 1.097377 10 H 3.486422 3.845727 3.385453 2.161590 1.097266 11 H 3.296790 2.619730 2.081078 1.103335 2.174876 12 H 3.858300 3.251082 2.018068 1.092925 2.188072 13 H 2.177590 1.099252 2.061816 2.628703 3.288609 14 Cl 2.757249 1.813837 2.595142 3.930606 4.548671 15 H 1.096109 2.136914 2.691839 3.301047 2.829112 16 H 1.094977 2.160403 3.361575 3.860031 3.485475 6 7 8 9 10 6 C 0.000000 7 H 1.095965 0.000000 8 H 1.099594 1.760904 0.000000 9 H 2.169871 2.481617 3.070872 0.000000 10 H 2.184347 2.567072 2.470286 1.769270 0.000000 11 H 2.811973 3.831608 2.675805 3.068782 2.480384 12 H 3.476092 4.327252 3.839062 2.465528 2.556199 13 H 2.807735 3.821637 2.667511 3.992986 4.073583 14 Cl 4.135685 4.923340 4.493955 4.737146 5.585706 15 H 2.179407 2.489595 3.078549 2.696693 3.850855 16 H 2.190433 2.554932 2.478595 3.849511 4.334461 11 12 13 14 15 11 H 0.000000 12 H 1.778417 0.000000 13 H 2.416912 3.581666 0.000000 14 Cl 4.249067 4.605550 2.354922 0.000000 15 H 3.984861 4.091776 3.061258 2.887523 0.000000 16 H 4.085831 4.884099 2.486791 2.955829 1.772313 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 0.100355 1.276408 -0.136210 2 6 0 -0.577223 0.004430 0.365528 3 8 0 -0.004193 -1.148312 -0.189998 4 6 0 1.373576 -1.288245 0.180822 5 6 0 2.205635 -0.107884 -0.320528 6 6 0 1.605407 1.211077 0.187964 7 1 0 2.120743 2.071541 -0.253814 8 1 0 1.748263 1.282816 1.275876 9 1 0 2.207162 -0.118428 -1.417853 10 1 0 3.245503 -0.220758 0.011024 11 1 0 1.453398 -1.376692 1.277705 12 1 0 1.695004 -2.234710 -0.261189 13 1 0 -0.556423 -0.047178 1.463371 14 17 0 -2.335648 -0.013956 -0.079002 15 1 0 -0.053546 1.338309 -1.219694 16 1 0 -0.367057 2.154147 0.322127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5296331 1.4533008 1.1709172 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 386.2975576849 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= 4.05D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000035 0.000005 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) = -731.368899963 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.000196818 -0.000021828 0.000278542 2 6 -0.000112547 0.000517024 -0.001267904 3 8 0.000631731 -0.000185653 0.000478227 4 6 -0.000280789 -0.000242775 0.000015341 5 6 0.000037728 0.000029047 0.000028067 6 6 -0.000113297 -0.000172607 0.000138005 7 1 -0.000072115 0.000022159 -0.000011842 8 1 -0.000011991 0.000034891 -0.000013931 9 1 0.000005628 0.000009983 -0.000017001 10 1 0.000008032 -0.000002825 -0.000001860 11 1 0.000013698 0.000058201 0.000005099 12 1 0.000035446 0.000018907 0.000034454 13 1 -0.000157162 0.000311268 0.000247766 14 17 0.000008723 -0.000294462 0.000165270 15 1 -0.000087596 0.000002713 -0.000053432 16 1 -0.000102308 -0.000084041 -0.000024802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267904 RMS 0.000258578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523235 RMS 0.000120129 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= -1.56D-05 DEPred=-1.72D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 2.3872D+00 4.3481D-02 Trust test= 9.08D-01 RLast= 1.45D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00535 0.00667 0.01379 0.02660 0.03118 Eigenvalues --- 0.04109 0.04687 0.04804 0.04932 0.05449 Eigenvalues --- 0.05813 0.05884 0.06404 0.07619 0.07707 Eigenvalues --- 0.07895 0.07971 0.09738 0.11164 0.11615 Eigenvalues --- 0.12065 0.13145 0.15023 0.16774 0.18643 Eigenvalues --- 0.21232 0.25820 0.26189 0.28500 0.29078 Eigenvalues --- 0.30355 0.31612 0.33872 0.33936 0.33947 Eigenvalues --- 0.33981 0.34019 0.34150 0.34225 0.34496 Eigenvalues --- 0.37282 0.41978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.23864877D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90531 0.08549 0.00920 Iteration 1 RMS(Cart)= 0.00050635 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88379 -0.00036 -0.00013 -0.00076 -0.00089 2.88290 R2 2.91198 -0.00020 0.00015 -0.00086 -0.00071 2.91128 R3 2.07135 -0.00002 0.00001 -0.00008 -0.00007 2.07128 R4 2.06921 0.00010 0.00001 0.00027 0.00028 2.06948 R5 2.64952 0.00052 -0.00012 0.00185 0.00173 2.65125 R6 2.07729 0.00041 0.00076 0.00029 0.00106 2.07834 R7 3.42765 0.00028 -0.00040 0.00044 0.00004 3.42770 R8 2.70920 -0.00027 -0.00012 -0.00044 -0.00056 2.70864 R9 2.88883 0.00004 0.00010 0.00003 0.00013 2.88896 R10 2.08500 0.00005 0.00002 0.00011 0.00013 2.08513 R11 2.06533 0.00004 0.00000 0.00014 0.00015 2.06547 R12 2.90213 0.00013 0.00007 0.00021 0.00028 2.90240 R13 2.07374 0.00000 0.00000 0.00001 0.00001 2.07375 R14 2.07353 0.00000 -0.00001 0.00002 0.00000 2.07353 R15 2.07107 0.00001 -0.00001 0.00005 0.00003 2.07111 R16 2.07793 0.00003 0.00000 0.00008 0.00008 2.07801 A1 1.90621 -0.00018 -0.00005 -0.00049 -0.00055 1.90567 A2 1.88570 0.00009 0.00008 0.00034 0.00043 1.88613 A3 1.91877 0.00003 0.00022 -0.00043 -0.00021 1.91856 A4 1.92568 0.00006 -0.00014 0.00066 0.00052 1.92619 A5 1.94212 0.00008 -0.00003 0.00047 0.00044 1.94256 A6 1.88447 -0.00008 -0.00008 -0.00055 -0.00062 1.88385 A7 1.95364 0.00025 -0.00002 0.00069 0.00067 1.95431 A8 1.93809 0.00010 0.00019 0.00043 0.00062 1.93871 A9 1.93726 -0.00002 -0.00013 0.00013 0.00000 1.93726 A10 1.92771 -0.00009 0.00015 -0.00058 -0.00043 1.92728 A11 1.86584 -0.00030 -0.00001 -0.00144 -0.00145 1.86439 A12 1.83654 0.00003 -0.00021 0.00069 0.00049 1.83703 A13 1.95039 -0.00027 -0.00009 -0.00069 -0.00078 1.94961 A14 1.94216 0.00002 -0.00009 0.00034 0.00025 1.94241 A15 1.91186 0.00005 0.00005 0.00002 0.00007 1.91194 A16 1.83646 -0.00004 0.00005 0.00014 0.00019 1.83666 A17 1.92683 -0.00007 0.00000 -0.00032 -0.00032 1.92651 A18 1.95622 0.00006 0.00003 0.00005 0.00008 1.95629 A19 1.88743 -0.00001 -0.00004 -0.00022 -0.00026 1.88717 A20 1.91965 0.00001 0.00000 0.00015 0.00014 1.91980 A21 1.89788 0.00000 -0.00005 0.00014 0.00009 1.89797 A22 1.91484 0.00000 -0.00002 -0.00008 -0.00010 1.91474 A23 1.91759 0.00002 -0.00006 0.00010 0.00004 1.91763 A24 1.93767 -0.00002 0.00009 -0.00012 -0.00003 1.93763 A25 1.87532 -0.00001 0.00003 -0.00019 -0.00015 1.87517 A26 1.92676 0.00008 -0.00007 0.00017 0.00009 1.92685 A27 1.91896 -0.00005 -0.00006 0.00004 -0.00003 1.91893 A28 1.90950 -0.00001 0.00001 -0.00005 -0.00004 1.90946 A29 1.93591 0.00003 0.00006 0.00038 0.00044 1.93635 A30 1.91011 -0.00004 0.00006 -0.00023 -0.00016 1.90995 A31 1.86137 -0.00001 0.00001 -0.00034 -0.00033 1.86104 D1 -0.99948 -0.00014 -0.00020 -0.00059 -0.00079 -1.00026 D2 1.16391 0.00000 0.00013 -0.00052 -0.00039 1.16352 D3 -3.08274 0.00009 -0.00009 0.00069 0.00060 -3.08214 D4 1.09558 -0.00012 -0.00035 0.00012 -0.00023 1.09535 D5 -3.02423 0.00002 -0.00002 0.00019 0.00017 -3.02405 D6 -0.98769 0.00011 -0.00024 0.00140 0.00116 -0.98653 D7 -3.13503 -0.00014 -0.00027 -0.00057 -0.00084 -3.13587 D8 -0.97164 0.00000 0.00006 -0.00051 -0.00045 -0.97209 D9 1.06490 0.00009 -0.00016 0.00070 0.00054 1.06544 D10 0.90289 0.00000 -0.00002 0.00050 0.00048 0.90336 D11 3.04434 0.00005 -0.00003 0.00112 0.00108 3.04542 D12 -1.20016 0.00001 -0.00006 0.00071 0.00065 -1.19951 D13 -1.16740 -0.00003 -0.00001 -0.00001 -0.00002 -1.16742 D14 0.97405 0.00002 -0.00002 0.00061 0.00058 0.97464 D15 3.01274 -0.00003 -0.00004 0.00019 0.00015 3.01289 D16 3.02436 -0.00003 0.00020 -0.00006 0.00014 3.02450 D17 -1.11737 0.00002 0.00019 0.00056 0.00074 -1.11663 D18 0.92132 -0.00002 0.00016 0.00014 0.00031 0.92163 D19 1.08966 0.00014 0.00035 -0.00022 0.00013 1.08980 D20 -1.07953 -0.00011 0.00001 -0.00085 -0.00084 -1.08037 D21 -3.06870 0.00006 0.00018 -0.00060 -0.00041 -3.06912 D22 -1.06823 0.00010 -0.00023 0.00111 0.00088 -1.06735 D23 1.06725 0.00007 -0.00025 0.00094 0.00070 1.06794 D24 3.09252 0.00005 -0.00025 0.00078 0.00053 3.09305 D25 0.96612 0.00005 0.00008 -0.00025 -0.00017 0.96595 D26 -1.13443 0.00002 0.00019 -0.00055 -0.00036 -1.13479 D27 3.10233 0.00003 0.00018 -0.00036 -0.00017 3.10216 D28 -1.16069 0.00002 0.00007 -0.00028 -0.00021 -1.16090 D29 3.02194 -0.00001 0.00018 -0.00058 -0.00040 3.02154 D30 0.97552 0.00000 0.00018 -0.00039 -0.00022 0.97531 D31 3.01724 0.00005 0.00010 0.00019 0.00029 3.01753 D32 0.91668 0.00002 0.00021 -0.00011 0.00010 0.91678 D33 -1.12974 0.00002 0.00021 0.00008 0.00028 -1.12945 D34 -0.89789 -0.00001 0.00006 -0.00022 -0.00016 -0.89805 D35 -3.02940 -0.00002 0.00015 -0.00064 -0.00049 -3.02989 D36 1.20478 0.00000 0.00006 -0.00032 -0.00026 1.20453 D37 1.19071 0.00001 -0.00004 0.00010 0.00006 1.19077 D38 -0.94080 0.00000 0.00005 -0.00032 -0.00027 -0.94107 D39 -2.98981 0.00002 -0.00004 0.00000 -0.00003 -2.98984 D40 -3.02054 0.00001 0.00002 -0.00014 -0.00012 -3.02066 D41 1.13113 0.00000 0.00011 -0.00056 -0.00045 1.13068 D42 -0.91787 0.00001 0.00002 -0.00024 -0.00021 -0.91809 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.057597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000527 0.043825 -0.003635 2 6 0 0.005669 0.107440 1.520589 3 8 0 1.304005 0.016975 2.044514 4 6 0 2.123757 1.114242 1.622014 5 6 0 2.271575 1.143181 0.100682 6 6 0 0.885937 1.173760 -0.561147 7 1 0 0.969674 1.080619 -1.649949 8 1 0 0.407758 2.144191 -0.364158 9 1 0 2.817341 0.245969 -0.217740 10 1 0 2.868976 2.014261 -0.196515 11 1 0 1.688137 2.061238 1.983853 12 1 0 3.082681 0.966799 2.125383 13 1 0 -0.490657 1.020549 1.880417 14 17 0 -0.944294 -1.264147 2.232208 15 1 0 0.393365 -0.933724 -0.304667 16 1 0 -1.027236 0.123036 -0.376313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525563 0.000000 3 O 2.428464 1.402982 0.000000 4 C 2.881165 2.347389 1.433351 0.000000 5 C 2.526245 2.867617 2.446021 1.528771 0.000000 6 C 1.540581 2.499106 2.881389 2.510366 1.535886 7 H 2.174070 3.453794 3.859038 3.469695 2.182561 8 H 2.169842 2.803980 3.336167 2.819633 2.166082 9 H 2.833211 3.308547 2.731378 2.149338 1.097380 10 H 3.486239 3.844859 3.385336 2.161582 1.097266 11 H 3.297218 2.619664 2.080925 1.103401 2.174755 12 H 3.858856 3.251504 2.018017 1.093002 2.188246 13 H 2.178042 1.099810 2.062741 2.628823 3.288225 14 Cl 2.756896 1.813858 2.594484 3.929632 4.547576 15 H 1.096072 2.136794 2.692906 3.301594 2.829402 16 H 1.095123 2.159947 3.362490 3.860642 3.485739 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.099635 1.760737 0.000000 9 H 2.170034 2.482285 3.070957 0.000000 10 H 2.184455 2.567392 2.470340 1.769173 0.000000 11 H 2.812146 3.831751 2.675707 3.068764 2.480039 12 H 3.476487 4.327920 3.839177 2.465812 2.556181 13 H 2.807083 3.820950 2.666053 3.993131 4.072867 14 Cl 4.134726 4.922636 4.492875 4.736306 5.584593 15 H 2.179426 2.489879 3.078524 2.697201 3.851099 16 H 2.190528 2.554753 2.478795 3.849809 4.334688 11 12 13 14 15 11 H 0.000000 12 H 1.778364 0.000000 13 H 2.416791 3.582128 0.000000 14 Cl 4.248477 4.604895 2.355712 0.000000 15 H 3.985418 4.092621 3.061906 2.886909 0.000000 16 H 4.086595 4.884858 2.487223 2.955594 1.771999 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 0.100286 1.276768 -0.136369 2 6 0 -0.576742 0.005302 0.365975 3 8 0 -0.004476 -1.148848 -0.189729 4 6 0 1.373139 -1.288472 0.180644 5 6 0 2.205149 -0.107970 -0.320667 6 6 0 1.604935 1.211159 0.187849 7 1 0 2.120351 2.071903 -0.253334 8 1 0 1.747664 1.282640 1.275836 9 1 0 2.206890 -0.118487 -1.417996 10 1 0 3.245001 -0.220875 0.010925 11 1 0 1.453365 -1.376833 1.277571 12 1 0 1.694784 -2.235035 -0.261189 13 1 0 -0.555707 -0.046563 1.464360 14 17 0 -2.335037 -0.014124 -0.079113 15 1 0 -0.054067 1.338792 -1.219744 16 1 0 -0.367461 2.154631 0.321739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275006 1.4540037 1.1712617 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 386.3094896786 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= 4.05D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000010 -0.000001 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) = -731.368902598 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000070035 -0.000053190 0.000221049 2 6 0.000083942 0.000449121 -0.000562505 3 8 0.000127018 -0.000101985 0.000137822 4 6 -0.000180265 -0.000089161 0.000007787 5 6 0.000040445 0.000014212 -0.000017996 6 6 -0.000024379 -0.000024200 0.000034229 7 1 -0.000010419 0.000017469 0.000000629 8 1 -0.000005166 0.000016191 -0.000006002 9 1 -0.000007814 -0.000000907 -0.000015305 10 1 -0.000004150 0.000001456 -0.000006432 11 1 0.000024459 0.000041575 0.000002356 12 1 0.000011305 0.000013568 -0.000005961 13 1 0.000003964 0.000004272 0.000094812 14 17 -0.000084800 -0.000247916 0.000146214 15 1 -0.000024816 -0.000003980 -0.000034025 16 1 -0.000019359 -0.000036524 0.000003326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562505 RMS 0.000127365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288038 RMS 0.000049096 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= -2.64D-06 DEPred=-2.06D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-03 DXNew= 2.3872D+00 1.4164D-02 Trust test= 1.28D+00 RLast= 4.72D-03 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00534 0.00668 0.01368 0.02664 0.03119 Eigenvalues --- 0.04120 0.04701 0.04856 0.04931 0.05512 Eigenvalues --- 0.05827 0.05986 0.06516 0.07569 0.07697 Eigenvalues --- 0.07898 0.07984 0.09159 0.11220 0.11594 Eigenvalues --- 0.12114 0.12820 0.14947 0.16597 0.18415 Eigenvalues --- 0.20234 0.24721 0.27222 0.27543 0.29282 Eigenvalues --- 0.29711 0.32015 0.33871 0.33917 0.33973 Eigenvalues --- 0.33991 0.34011 0.34147 0.34309 0.34486 Eigenvalues --- 0.35355 0.38772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.25081393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45414 -0.41353 -0.03931 -0.00130 Iteration 1 RMS(Cart)= 0.00028839 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88290 -0.00019 -0.00038 -0.00048 -0.00086 2.88204 R2 2.91128 -0.00002 -0.00038 0.00014 -0.00024 2.91103 R3 2.07128 0.00000 -0.00004 0.00003 -0.00001 2.07127 R4 2.06948 0.00002 0.00013 -0.00004 0.00009 2.06957 R5 2.65125 0.00006 0.00084 -0.00065 0.00019 2.65144 R6 2.07834 0.00004 0.00011 -0.00002 0.00009 2.07843 R7 3.42770 0.00029 0.00015 0.00135 0.00150 3.42920 R8 2.70864 -0.00008 -0.00021 0.00000 -0.00021 2.70843 R9 2.88896 0.00002 0.00002 0.00004 0.00006 2.88902 R10 2.08513 0.00003 0.00005 0.00004 0.00010 2.08522 R11 2.06547 0.00001 0.00007 -0.00004 0.00003 2.06551 R12 2.90240 0.00000 0.00010 -0.00010 0.00001 2.90241 R13 2.07375 0.00000 0.00000 0.00001 0.00002 2.07376 R14 2.07353 0.00000 0.00001 -0.00001 0.00000 2.07353 R15 2.07111 0.00000 0.00002 -0.00001 0.00001 2.07111 R16 2.07801 0.00001 0.00004 0.00002 0.00006 2.07807 A1 1.90567 -0.00004 -0.00023 -0.00006 -0.00029 1.90538 A2 1.88613 0.00004 0.00016 0.00023 0.00040 1.88653 A3 1.91856 0.00000 -0.00018 -0.00003 -0.00021 1.91835 A4 1.92619 0.00001 0.00029 -0.00005 0.00024 1.92644 A5 1.94256 0.00002 0.00021 0.00008 0.00029 1.94285 A6 1.88385 -0.00003 -0.00026 -0.00016 -0.00042 1.88342 A7 1.95431 0.00009 0.00031 0.00013 0.00045 1.95476 A8 1.93871 0.00008 0.00021 0.00068 0.00090 1.93961 A9 1.93726 0.00001 0.00005 -0.00012 -0.00007 1.93719 A10 1.92728 -0.00005 -0.00026 0.00006 -0.00021 1.92707 A11 1.86439 -0.00013 -0.00066 -0.00043 -0.00109 1.86330 A12 1.83703 -0.00001 0.00030 -0.00040 -0.00009 1.83693 A13 1.94961 -0.00010 -0.00032 -0.00033 -0.00066 1.94895 A14 1.94241 0.00002 0.00015 0.00010 0.00025 1.94266 A15 1.91194 0.00003 0.00001 0.00034 0.00035 1.91229 A16 1.83666 -0.00002 0.00009 -0.00014 -0.00006 1.83660 A17 1.92651 -0.00002 -0.00015 0.00006 -0.00009 1.92642 A18 1.95629 0.00000 0.00002 -0.00023 -0.00022 1.95608 A19 1.88717 0.00000 -0.00011 -0.00013 -0.00024 1.88693 A20 1.91980 -0.00003 0.00006 -0.00023 -0.00017 1.91963 A21 1.89797 0.00001 0.00006 0.00011 0.00017 1.89814 A22 1.91474 0.00001 -0.00004 0.00009 0.00005 1.91479 A23 1.91763 0.00001 0.00004 -0.00009 -0.00005 1.91759 A24 1.93763 0.00000 -0.00005 0.00006 0.00001 1.93764 A25 1.87517 0.00000 -0.00008 0.00008 -0.00001 1.87516 A26 1.92685 0.00000 0.00007 -0.00023 -0.00016 1.92669 A27 1.91893 0.00001 0.00002 0.00022 0.00024 1.91917 A28 1.90946 0.00000 -0.00002 0.00015 0.00013 1.90958 A29 1.93635 0.00000 0.00018 -0.00013 0.00005 1.93640 A30 1.90995 -0.00001 -0.00010 0.00003 -0.00007 1.90988 A31 1.86104 -0.00001 -0.00016 -0.00003 -0.00018 1.86086 D1 -1.00026 -0.00006 -0.00029 -0.00049 -0.00078 -1.00104 D2 1.16352 -0.00001 -0.00024 0.00019 -0.00005 1.16347 D3 -3.08214 0.00004 0.00030 0.00005 0.00035 -3.08179 D4 1.09535 -0.00005 0.00003 -0.00045 -0.00042 1.09493 D5 -3.02405 0.00000 0.00008 0.00023 0.00032 -3.02374 D6 -0.98653 0.00005 0.00062 0.00009 0.00072 -0.98581 D7 -3.13587 -0.00006 -0.00029 -0.00053 -0.00081 -3.13668 D8 -0.97209 -0.00001 -0.00024 0.00016 -0.00008 -0.97217 D9 1.06544 0.00004 0.00030 0.00001 0.00032 1.06576 D10 0.90336 0.00001 0.00023 0.00027 0.00050 0.90386 D11 3.04542 0.00002 0.00052 0.00009 0.00061 3.04603 D12 -1.19951 0.00001 0.00033 0.00027 0.00060 -1.19891 D13 -1.16742 -0.00001 -0.00001 0.00005 0.00004 -1.16738 D14 0.97464 -0.00001 0.00028 -0.00012 0.00015 0.97479 D15 3.01289 -0.00001 0.00009 0.00006 0.00014 3.01303 D16 3.02450 -0.00001 -0.00001 0.00023 0.00022 3.02472 D17 -1.11663 0.00000 0.00028 0.00006 0.00034 -1.11629 D18 0.92163 0.00000 0.00009 0.00024 0.00033 0.92195 D19 1.08980 0.00005 -0.00008 0.00029 0.00022 1.09001 D20 -1.08037 -0.00007 -0.00039 -0.00074 -0.00113 -1.08150 D21 -3.06912 0.00003 -0.00025 -0.00007 -0.00032 -3.06944 D22 -1.06735 0.00001 0.00050 -0.00021 0.00028 -1.06707 D23 1.06794 0.00002 0.00041 0.00016 0.00057 1.06852 D24 3.09305 0.00002 0.00034 0.00010 0.00044 3.09349 D25 0.96595 0.00003 -0.00011 0.00029 0.00018 0.96613 D26 -1.13479 0.00003 -0.00024 0.00047 0.00023 -1.13456 D27 3.10216 0.00002 -0.00015 0.00026 0.00011 3.10227 D28 -1.16090 -0.00001 -0.00012 -0.00026 -0.00038 -1.16128 D29 3.02154 -0.00001 -0.00025 -0.00007 -0.00032 3.02122 D30 0.97531 -0.00002 -0.00017 -0.00028 -0.00045 0.97486 D31 3.01753 0.00002 0.00011 0.00002 0.00013 3.01766 D32 0.91678 0.00002 -0.00002 0.00020 0.00019 0.91697 D33 -1.12945 0.00001 0.00007 -0.00001 0.00006 -1.12939 D34 -0.89805 0.00000 -0.00010 -0.00014 -0.00024 -0.89829 D35 -3.02989 -0.00001 -0.00029 -0.00017 -0.00046 -3.03036 D36 1.20453 0.00000 -0.00015 -0.00008 -0.00023 1.20430 D37 1.19077 0.00001 0.00004 -0.00021 -0.00016 1.19061 D38 -0.94107 0.00000 -0.00015 -0.00023 -0.00039 -0.94146 D39 -2.98984 0.00001 -0.00001 -0.00014 -0.00015 -2.98999 D40 -3.02066 0.00001 -0.00006 -0.00013 -0.00020 -3.02086 D41 1.13068 0.00000 -0.00026 -0.00016 -0.00042 1.13026 D42 -0.91809 0.00001 -0.00011 -0.00007 -0.00018 -0.91827 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.882289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5406 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.403 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,14) 1.8139 -DE/DX = 0.0003 ! ! R8 R(3,4) 1.4334 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5288 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1034 -DE/DX = 0.0 ! ! R11 R(4,12) 1.093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1866 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.0674 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9256 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.3628 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.3005 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.9364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9735 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 111.0802 -DE/DX = 0.0001 ! ! A9 A(1,2,14) 110.9971 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.4248 -DE/DX = -0.0001 ! ! A11 A(3,2,14) 106.8217 -DE/DX = -0.0001 ! ! A12 A(13,2,14) 105.2541 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7044 -DE/DX = -0.0001 ! ! A14 A(3,4,5) 111.2919 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5459 -DE/DX = 0.0 ! ! A16 A(3,4,12) 105.2327 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.381 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.0874 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.1267 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.9962 -DE/DX = 0.0 ! ! A21 A(4,5,9) 108.7455 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.7067 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8724 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0183 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.4393 -DE/DX = 0.0 ! ! A26 A(1,6,5) 110.4003 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.9467 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4038 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9446 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.4321 -DE/DX = 0.0 ! ! A31 A(7,6,8) 106.63 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.3108 -DE/DX = -0.0001 ! ! D2 D(6,1,2,13) 66.6647 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -176.5936 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 62.7589 -DE/DX = -0.0001 ! ! D5 D(15,1,2,13) -173.2656 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -56.5238 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -179.6721 -DE/DX = -0.0001 ! ! D8 D(16,1,2,13) -55.6966 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 61.0451 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.759 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.49 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.7267 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -66.8885 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 55.8425 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.6259 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.2909 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -63.9781 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.8053 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 62.4407 -DE/DX = 0.0001 ! ! D20 D(13,2,3,4) -61.9007 -DE/DX = -0.0001 ! ! D21 D(14,2,3,4) -175.8474 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -61.1545 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 61.1887 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 177.2186 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 55.345 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.0189 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.7406 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.5146 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 173.1215 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.8809 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 172.8916 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 52.5278 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -64.7128 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -51.4545 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -173.6001 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 69.0142 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 68.2261 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -53.9195 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -171.3051 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -173.0712 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.7832 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) -52.6025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000527 0.043825 -0.003635 2 6 0 0.005669 0.107440 1.520589 3 8 0 1.304005 0.016975 2.044514 4 6 0 2.123757 1.114242 1.622014 5 6 0 2.271575 1.143181 0.100682 6 6 0 0.885937 1.173760 -0.561147 7 1 0 0.969674 1.080619 -1.649949 8 1 0 0.407758 2.144191 -0.364158 9 1 0 2.817341 0.245969 -0.217740 10 1 0 2.868976 2.014261 -0.196515 11 1 0 1.688137 2.061238 1.983853 12 1 0 3.082681 0.966799 2.125383 13 1 0 -0.490657 1.020549 1.880417 14 17 0 -0.944294 -1.264147 2.232208 15 1 0 0.393365 -0.933724 -0.304667 16 1 0 -1.027236 0.123036 -0.376313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525563 0.000000 3 O 2.428464 1.402982 0.000000 4 C 2.881165 2.347389 1.433351 0.000000 5 C 2.526245 2.867617 2.446021 1.528771 0.000000 6 C 1.540581 2.499106 2.881389 2.510366 1.535886 7 H 2.174070 3.453794 3.859038 3.469695 2.182561 8 H 2.169842 2.803980 3.336167 2.819633 2.166082 9 H 2.833211 3.308547 2.731378 2.149338 1.097380 10 H 3.486239 3.844859 3.385336 2.161582 1.097266 11 H 3.297218 2.619664 2.080925 1.103401 2.174755 12 H 3.858856 3.251504 2.018017 1.093002 2.188246 13 H 2.178042 1.099810 2.062741 2.628823 3.288225 14 Cl 2.756896 1.813858 2.594484 3.929632 4.547576 15 H 1.096072 2.136794 2.692906 3.301594 2.829402 16 H 1.095123 2.159947 3.362490 3.860642 3.485739 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.099635 1.760737 0.000000 9 H 2.170034 2.482285 3.070957 0.000000 10 H 2.184455 2.567392 2.470340 1.769173 0.000000 11 H 2.812146 3.831751 2.675707 3.068764 2.480039 12 H 3.476487 4.327920 3.839177 2.465812 2.556181 13 H 2.807083 3.820950 2.666053 3.993131 4.072867 14 Cl 4.134726 4.922636 4.492875 4.736306 5.584593 15 H 2.179426 2.489879 3.078524 2.697201 3.851099 16 H 2.190528 2.554753 2.478795 3.849809 4.334688 11 12 13 14 15 11 H 0.000000 12 H 1.778364 0.000000 13 H 2.416791 3.582128 0.000000 14 Cl 4.248477 4.604895 2.355712 0.000000 15 H 3.985418 4.092621 3.061906 2.886909 0.000000 16 H 4.086595 4.884858 2.487223 2.955594 1.771999 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 0.100286 1.276768 -0.136369 2 6 0 -0.576742 0.005302 0.365975 3 8 0 -0.004476 -1.148848 -0.189729 4 6 0 1.373139 -1.288472 0.180644 5 6 0 2.205149 -0.107970 -0.320667 6 6 0 1.604935 1.211159 0.187849 7 1 0 2.120351 2.071903 -0.253334 8 1 0 1.747664 1.282640 1.275836 9 1 0 2.206890 -0.118487 -1.417996 10 1 0 3.245001 -0.220875 0.010925 11 1 0 1.453365 -1.376833 1.277571 12 1 0 1.694784 -2.235035 -0.261189 13 1 0 -0.555707 -0.046563 1.464360 14 17 0 -2.335037 -0.014124 -0.079113 15 1 0 -0.054067 1.338792 -1.219744 16 1 0 -0.367461 2.154631 0.321739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275006 1.4540037 1.1712617 ********************************************************************** 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 -- -101.52729 -19.16275 -10.29497 -10.24322 -10.19935 Alpha occ. eigenvalues -- -10.19688 -10.19505 -9.44428 -7.20807 -7.19850 Alpha occ. eigenvalues -- -7.19829 -1.05500 -0.84370 -0.80962 -0.74939 Alpha occ. eigenvalues -- -0.65582 -0.63417 -0.57989 -0.49955 -0.49770 Alpha occ. eigenvalues -- -0.46161 -0.45780 -0.43352 -0.40367 -0.39284 Alpha occ. eigenvalues -- -0.37355 -0.35026 -0.34080 -0.31968 -0.30006 Alpha occ. eigenvalues -- -0.29599 -0.26320 Alpha virt. eigenvalues -- 0.02706 0.08579 0.10269 0.12280 0.12482 Alpha virt. eigenvalues -- 0.14307 0.15336 0.16189 0.16641 0.16951 Alpha virt. eigenvalues -- 0.18053 0.21711 0.23030 0.24377 0.24749 Alpha virt. eigenvalues -- 0.26223 0.39975 0.44347 0.47123 0.47573 Alpha virt. eigenvalues -- 0.50210 0.51708 0.53123 0.55315 0.55689 Alpha virt. eigenvalues -- 0.56951 0.59604 0.62799 0.63092 0.65866 Alpha virt. eigenvalues -- 0.70024 0.73486 0.79285 0.80429 0.82687 Alpha virt. eigenvalues -- 0.83576 0.85847 0.85977 0.87189 0.87704 Alpha virt. eigenvalues -- 0.90319 0.91134 0.93051 0.94102 0.94213 Alpha virt. eigenvalues -- 0.94833 0.98458 1.02536 1.06863 1.13343 Alpha virt. eigenvalues -- 1.14230 1.19836 1.30331 1.31511 1.38673 Alpha virt. eigenvalues -- 1.39587 1.42963 1.50974 1.60873 1.63343 Alpha virt. eigenvalues -- 1.70796 1.72254 1.75013 1.80145 1.89671 Alpha virt. eigenvalues -- 1.90715 1.91736 1.94904 1.99840 2.00242 Alpha virt. eigenvalues -- 2.01310 2.09026 2.10330 2.13541 2.21290 Alpha virt. eigenvalues -- 2.27181 2.34390 2.35852 2.39222 2.40675 Alpha virt. eigenvalues -- 2.42161 2.49692 2.61243 2.66012 2.67930 Alpha virt. eigenvalues -- 2.74345 2.77619 2.93078 3.94139 4.14926 Alpha virt. eigenvalues -- 4.17480 4.29372 4.39032 4.51375 4.54527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155173 0.330933 -0.044330 -0.016730 -0.038797 0.347014 2 C 0.330933 4.956087 0.212088 -0.022571 -0.017887 -0.029311 3 O -0.044330 0.212088 8.244225 0.243372 -0.043976 -0.010460 4 C -0.016730 -0.022571 0.243372 4.844863 0.360188 -0.041007 5 C -0.038797 -0.017887 -0.043976 0.360188 5.080022 0.373174 6 C 0.347014 -0.029311 -0.010460 -0.041007 0.373174 5.047065 7 H -0.031061 0.003876 -0.000089 0.004321 -0.031139 0.377527 8 H -0.040380 -0.004635 -0.000464 -0.003637 -0.041640 0.370513 9 H -0.003067 -0.000988 0.001565 -0.035957 0.370144 -0.041053 10 H 0.004784 0.000334 0.003124 -0.027149 0.353273 -0.032871 11 H -0.001136 -0.010594 -0.038834 0.356182 -0.054601 -0.008597 12 H -0.000088 0.005225 -0.033992 0.382993 -0.035904 0.004504 13 H -0.064198 0.355507 -0.045216 -0.008627 -0.000804 -0.006318 14 Cl -0.064113 0.269100 -0.049678 0.004951 -0.000267 0.005170 15 H 0.367273 -0.037093 0.001094 -0.000605 -0.003244 -0.037565 16 H 0.357750 -0.028156 0.003405 0.000091 0.004773 -0.034442 7 8 9 10 11 12 1 C -0.031061 -0.040380 -0.003067 0.004784 -0.001136 -0.000088 2 C 0.003876 -0.004635 -0.000988 0.000334 -0.010594 0.005225 3 O -0.000089 -0.000464 0.001565 0.003124 -0.038834 -0.033992 4 C 0.004321 -0.003637 -0.035957 -0.027149 0.356182 0.382993 5 C -0.031139 -0.041640 0.370144 0.353273 -0.054601 -0.035904 6 C 0.377527 0.370513 -0.041053 -0.032871 -0.008597 0.004504 7 H 0.574993 -0.034846 -0.004494 -0.002194 -0.000128 -0.000151 8 H -0.034846 0.604396 0.005737 -0.004352 0.005363 -0.000092 9 H -0.004494 0.005737 0.583079 -0.031798 0.006256 -0.005698 10 H -0.002194 -0.004352 -0.031798 0.595845 -0.000021 0.000285 11 H -0.000128 0.005363 0.006256 -0.000021 0.642468 -0.038442 12 H -0.000151 -0.000092 -0.005698 0.000285 -0.038442 0.562191 13 H -0.000184 0.005218 0.000287 0.000089 0.014472 -0.000207 14 Cl -0.000151 -0.000063 -0.000039 0.000013 -0.000055 -0.000231 15 H -0.004752 0.005452 0.004452 -0.000002 0.000294 -0.000051 16 H -0.002421 -0.004009 -0.000019 -0.000097 0.000077 0.000016 13 14 15 16 1 C -0.064198 -0.064113 0.367273 0.357750 2 C 0.355507 0.269100 -0.037093 -0.028156 3 O -0.045216 -0.049678 0.001094 0.003405 4 C -0.008627 0.004951 -0.000605 0.000091 5 C -0.000804 -0.000267 -0.003244 0.004773 6 C -0.006318 0.005170 -0.037565 -0.034442 7 H -0.000184 -0.000151 -0.004752 -0.002421 8 H 0.005218 -0.000063 0.005452 -0.004009 9 H 0.000287 -0.000039 0.004452 -0.000019 10 H 0.000089 0.000013 -0.000002 -0.000097 11 H 0.014472 -0.000055 0.000294 0.000077 12 H -0.000207 -0.000231 -0.000051 0.000016 13 H 0.631435 -0.050121 0.006345 0.000380 14 Cl -0.050121 16.953123 0.000097 0.000904 15 H 0.006345 0.000097 0.562612 -0.028998 16 H 0.000380 0.000904 -0.028998 0.576223 Mulliken charges: 1 1 C -0.259027 2 C 0.018084 3 O -0.441835 4 C -0.040679 5 C -0.273316 6 C -0.283343 7 H 0.150892 8 H 0.137438 9 H 0.151594 10 H 0.140737 11 H 0.127295 12 H 0.159643 13 H 0.161943 14 Cl -0.068640 15 H 0.164692 16 H 0.154522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060187 2 C 0.180028 3 O -0.441835 4 C 0.246259 5 C 0.019015 6 C 0.004987 14 Cl -0.068640 Electronic spatial extent (au): = 1000.7194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1941 Y= 1.0180 Z= 0.9214 Tot= 3.4767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3552 YY= -49.5130 ZZ= -48.8943 XY= -1.7875 XZ= -0.4406 YZ= -0.6658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4344 YY= 0.4078 ZZ= 1.0266 XY= -1.7875 XZ= -0.4406 YZ= -0.6658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5716 YYY= -3.4713 ZZZ= -0.3487 XYY= 2.2805 XXY= -3.9742 XXZ= -1.5037 XZZ= -1.6889 YZZ= -1.1000 YYZ= -0.3873 XYZ= -0.1738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.0092 YYYY= -313.5729 ZZZZ= -99.0412 XXXY= -2.6793 XXXZ= 7.2824 YYYX= -7.2522 YYYZ= 2.2529 ZZZX= -0.8574 ZZZY= -0.1960 XXYY= -197.6472 XXZZ= -165.5290 YYZZ= -70.6332 XXYZ= 0.1570 YYXZ= -2.4416 ZZXY= -0.4709 N-N= 3.863094896786D+02 E-N=-2.496704597644D+03 KE= 7.274256270907D+02 B after Tr= 0.189110 0.134582 -0.116161 Rot= 0.999996 0.002444 0.000050 -0.001507 Ang= 0.33 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 H,2,B12,1,A11,6,D10,0 Cl,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=1.52556297 B2=1.40298212 B3=1.433351 B4=1.52877074 B5=1.54058082 B6=1.09598228 B7=1.09963506 B8=1.09738009 B9=1.09726634 B10=1.1034007 B11=1.09300227 B12=1.09981041 B13=1.81385809 B14=1.09607197 B15=1.09512333 A1=111.97354202 A2=111.70439723 A3=111.29190137 A4=109.18659683 A5=109.94671135 A6=109.40381458 A7=109.87237023 A8=111.01828615 A9=109.54589738 A10=105.23267381 A11=111.08015051 A12=110.99706806 A13=108.06743232 A14=109.92559795 D1=62.440705 D2=-61.15445677 D3=-57.31081485 D4=174.48998313 D5=-68.72667464 D6=68.22613878 D7=-173.07119359 D8=61.18873344 D9=177.21862135 D10=66.66467089 D11=-176.59360066 D12=62.75893665 D13=-179.67210634 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H9Cl1O1\BESSELMAN\05-Sep-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9OCl eq C1\\0, 1\C,-0.0010683056,0.0511517594,-0.0042725652\C,0.0051268372,0.11476694 56,1.5199508769\O,1.3034630225,0.0243017343,2.0438764692\C,2.123215662 7,1.1215685489,1.6213764857\C,2.2710334953,1.1505078768,0.10004405\C,0 .8853950544,1.1810862539,-0.5617848966\H,0.9691321281,1.0879457109,-1. 6505870388\H,0.4072164512,2.1515180487,-0.3647960004\H,2.8167996967,0. 2532958197,-0.2183783869\H,2.86843405,2.0215874888,-0.1971533899\H,1.6 875956586,2.0685644747,1.9832149002\H,3.082139107,0.9741255458,2.12474 54948\H,-0.4911987076,1.027875734,1.8797789257\Cl,-0.9448356132,-1.256 8200798,2.2315698269\H,0.3928235516,-0.9263975582,-0.3053046172\H,-1.0 277773799,0.1303622368,-0.3769510803\\Version=EM64L-G09RevD.01\State=1 -A\HF=-731.3689026\RMSD=3.013e-09\RMSF=1.274e-04\Dipole=0.4421935,1.00 43965,-0.8165063\Quadrupole=0.7345644,-0.0717233,-0.6628411,-0.1297716 ,0.4967213,1.506212\PG=C01 [X(C5H9Cl1O1)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 13 minutes 5.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:19:59 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-13362/152941/Gau-31733.chk" ------------- C5H9OCl eq C1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0005265955,0.0438251507,-0.0036345692 C,0,0.0056685473,0.1074403369,1.5205888729 O,0,1.3040047326,0.0169751256,2.0445144653 C,0,2.1237573728,1.1142419402,1.6220144817 C,0,2.2715752054,1.1431812681,0.100682046 C,0,0.8859367645,1.1737596452,-0.5611469006 H,0,0.9696738382,1.0806191022,-1.6499490428 H,0,0.4077581613,2.14419144,-0.3641580044 H,0,2.8173414068,0.245969211,-0.2177403909 H,0,2.8689757601,2.0142608801,-0.1965153939 H,0,1.6881373688,2.061237866,1.9838528962 H,0,3.0826808171,0.9667989371,2.1253834908 H,0,-0.4906569975,1.0205491252,1.8804169217 Cl,0,-0.9442939031,-1.2641466885,2.2322078229 H,0,0.3933652617,-0.9337241669,-0.3046666212 H,0,-1.0272356698,0.123035628,-0.3763130843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5406 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.403 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.8139 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4334 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5288 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1034 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.093 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5359 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.1866 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.0674 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.9256 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.3628 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.3005 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.9364 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9735 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 111.0802 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.9971 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 110.4248 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 106.8217 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 105.2541 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.7044 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 111.2919 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.5459 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 105.2327 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.381 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 112.0874 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 108.1267 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 109.9962 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 108.7455 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 109.7067 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.8724 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 111.0183 calculate D2E/DX2 analytically ! ! A25 A(9,5,10) 107.4393 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 110.4003 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 109.9467 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 109.4038 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 110.9446 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 109.4321 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 106.63 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.3108 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 66.6647 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -176.5936 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 62.7589 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -173.2656 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) -56.5238 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -179.6721 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -55.6966 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 61.0451 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.759 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 174.49 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -68.7267 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -66.8885 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,7) 55.8425 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,8) 172.6259 calculate D2E/DX2 analytically ! ! D16 D(16,1,6,5) 173.2909 calculate D2E/DX2 analytically ! ! D17 D(16,1,6,7) -63.9781 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,8) 52.8053 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 62.4407 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -61.9007 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -175.8474 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -61.1545 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 61.1887 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 177.2186 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 55.345 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -65.0189 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) 177.7406 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -66.5146 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,9) 173.1215 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 55.8809 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 172.8916 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,9) 52.5278 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,10) -64.7128 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -51.4545 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -173.6001 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,8) 69.0142 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 68.2261 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,7) -53.9195 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,8) -171.3051 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,1) -173.0712 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 64.7832 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) -52.6025 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 -0.000527 0.043825 -0.003635 2 6 0 0.005669 0.107440 1.520589 3 8 0 1.304005 0.016975 2.044514 4 6 0 2.123757 1.114242 1.622014 5 6 0 2.271575 1.143181 0.100682 6 6 0 0.885937 1.173760 -0.561147 7 1 0 0.969674 1.080619 -1.649949 8 1 0 0.407758 2.144191 -0.364158 9 1 0 2.817341 0.245969 -0.217740 10 1 0 2.868976 2.014261 -0.196515 11 1 0 1.688137 2.061238 1.983853 12 1 0 3.082681 0.966799 2.125383 13 1 0 -0.490657 1.020549 1.880417 14 17 0 -0.944294 -1.264147 2.232208 15 1 0 0.393365 -0.933724 -0.304667 16 1 0 -1.027236 0.123036 -0.376313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525563 0.000000 3 O 2.428464 1.402982 0.000000 4 C 2.881165 2.347389 1.433351 0.000000 5 C 2.526245 2.867617 2.446021 1.528771 0.000000 6 C 1.540581 2.499106 2.881389 2.510366 1.535886 7 H 2.174070 3.453794 3.859038 3.469695 2.182561 8 H 2.169842 2.803980 3.336167 2.819633 2.166082 9 H 2.833211 3.308547 2.731378 2.149338 1.097380 10 H 3.486239 3.844859 3.385336 2.161582 1.097266 11 H 3.297218 2.619664 2.080925 1.103401 2.174755 12 H 3.858856 3.251504 2.018017 1.093002 2.188246 13 H 2.178042 1.099810 2.062741 2.628823 3.288225 14 Cl 2.756896 1.813858 2.594484 3.929632 4.547576 15 H 1.096072 2.136794 2.692906 3.301594 2.829402 16 H 1.095123 2.159947 3.362490 3.860642 3.485739 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.099635 1.760737 0.000000 9 H 2.170034 2.482285 3.070957 0.000000 10 H 2.184455 2.567392 2.470340 1.769173 0.000000 11 H 2.812146 3.831751 2.675707 3.068764 2.480039 12 H 3.476487 4.327920 3.839177 2.465812 2.556181 13 H 2.807083 3.820950 2.666053 3.993131 4.072867 14 Cl 4.134726 4.922636 4.492875 4.736306 5.584593 15 H 2.179426 2.489879 3.078524 2.697201 3.851099 16 H 2.190528 2.554753 2.478795 3.849809 4.334688 11 12 13 14 15 11 H 0.000000 12 H 1.778364 0.000000 13 H 2.416791 3.582128 0.000000 14 Cl 4.248477 4.604895 2.355712 0.000000 15 H 3.985418 4.092621 3.061906 2.886909 0.000000 16 H 4.086595 4.884858 2.487223 2.955594 1.771999 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 0.100286 1.276768 -0.136369 2 6 0 -0.576742 0.005302 0.365975 3 8 0 -0.004476 -1.148848 -0.189729 4 6 0 1.373139 -1.288472 0.180644 5 6 0 2.205149 -0.107970 -0.320667 6 6 0 1.604935 1.211159 0.187849 7 1 0 2.120351 2.071903 -0.253334 8 1 0 1.747664 1.282640 1.275836 9 1 0 2.206890 -0.118487 -1.417996 10 1 0 3.245001 -0.220875 0.010925 11 1 0 1.453365 -1.376833 1.277571 12 1 0 1.694784 -2.235035 -0.261189 13 1 0 -0.555707 -0.046563 1.464360 14 17 0 -2.335037 -0.014124 -0.079113 15 1 0 -0.054067 1.338792 -1.219744 16 1 0 -0.367461 2.154631 0.321739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275006 1.4540037 1.1712617 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 386.3094896786 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= 4.05D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Initial guess from the checkpoint file: "/scratch/webmo-13362/152941/Gau-31733.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) = -731.368902598 A.U. after 1 cycles NFock= 1 Conv=0.11D-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=34089672. 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= 5.12D+01 2.58D+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= 3.14D+00 6.92D-01. 48 vectors produced by pass 2 Test12= 5.96D-15 1.96D-09 XBig12= 6.57D-02 2.98D-02. 48 vectors produced by pass 3 Test12= 5.96D-15 1.96D-09 XBig12= 2.03D-04 1.70D-03. 48 vectors produced by pass 4 Test12= 5.96D-15 1.96D-09 XBig12= 1.76D-07 5.43D-05. 23 vectors produced by pass 5 Test12= 5.96D-15 1.96D-09 XBig12= 1.13D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 5.96D-15 1.96D-09 XBig12= 6.46D-14 2.76D-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 64.47 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 -- -101.52729 -19.16275 -10.29498 -10.24322 -10.19935 Alpha occ. eigenvalues -- -10.19688 -10.19505 -9.44428 -7.20807 -7.19850 Alpha occ. eigenvalues -- -7.19829 -1.05500 -0.84370 -0.80962 -0.74939 Alpha occ. eigenvalues -- -0.65582 -0.63417 -0.57989 -0.49955 -0.49770 Alpha occ. eigenvalues -- -0.46161 -0.45780 -0.43352 -0.40367 -0.39284 Alpha occ. eigenvalues -- -0.37355 -0.35026 -0.34080 -0.31968 -0.30006 Alpha occ. eigenvalues -- -0.29599 -0.26320 Alpha virt. eigenvalues -- 0.02706 0.08579 0.10269 0.12280 0.12482 Alpha virt. eigenvalues -- 0.14307 0.15336 0.16189 0.16641 0.16951 Alpha virt. eigenvalues -- 0.18053 0.21711 0.23030 0.24377 0.24749 Alpha virt. eigenvalues -- 0.26223 0.39975 0.44347 0.47123 0.47573 Alpha virt. eigenvalues -- 0.50210 0.51708 0.53123 0.55315 0.55689 Alpha virt. eigenvalues -- 0.56951 0.59604 0.62799 0.63092 0.65866 Alpha virt. eigenvalues -- 0.70024 0.73486 0.79285 0.80429 0.82687 Alpha virt. eigenvalues -- 0.83576 0.85847 0.85977 0.87189 0.87704 Alpha virt. eigenvalues -- 0.90319 0.91134 0.93051 0.94102 0.94213 Alpha virt. eigenvalues -- 0.94833 0.98458 1.02536 1.06863 1.13343 Alpha virt. eigenvalues -- 1.14230 1.19836 1.30331 1.31511 1.38673 Alpha virt. eigenvalues -- 1.39587 1.42963 1.50974 1.60873 1.63343 Alpha virt. eigenvalues -- 1.70796 1.72254 1.75013 1.80145 1.89671 Alpha virt. eigenvalues -- 1.90715 1.91736 1.94904 1.99840 2.00242 Alpha virt. eigenvalues -- 2.01310 2.09026 2.10330 2.13541 2.21290 Alpha virt. eigenvalues -- 2.27181 2.34390 2.35852 2.39222 2.40675 Alpha virt. eigenvalues -- 2.42161 2.49692 2.61243 2.66011 2.67930 Alpha virt. eigenvalues -- 2.74345 2.77619 2.93078 3.94139 4.14926 Alpha virt. eigenvalues -- 4.17480 4.29372 4.39032 4.51375 4.54527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155173 0.330933 -0.044330 -0.016730 -0.038797 0.347014 2 C 0.330933 4.956087 0.212088 -0.022571 -0.017887 -0.029311 3 O -0.044330 0.212088 8.244225 0.243372 -0.043976 -0.010460 4 C -0.016730 -0.022571 0.243372 4.844863 0.360188 -0.041007 5 C -0.038797 -0.017887 -0.043976 0.360188 5.080022 0.373174 6 C 0.347014 -0.029311 -0.010460 -0.041007 0.373174 5.047065 7 H -0.031061 0.003876 -0.000089 0.004321 -0.031139 0.377527 8 H -0.040380 -0.004635 -0.000464 -0.003637 -0.041640 0.370513 9 H -0.003067 -0.000988 0.001565 -0.035957 0.370144 -0.041053 10 H 0.004784 0.000334 0.003124 -0.027149 0.353273 -0.032871 11 H -0.001136 -0.010594 -0.038834 0.356182 -0.054601 -0.008597 12 H -0.000088 0.005225 -0.033992 0.382993 -0.035904 0.004504 13 H -0.064198 0.355507 -0.045216 -0.008627 -0.000804 -0.006318 14 Cl -0.064113 0.269100 -0.049678 0.004951 -0.000267 0.005170 15 H 0.367273 -0.037093 0.001094 -0.000605 -0.003244 -0.037565 16 H 0.357750 -0.028156 0.003405 0.000091 0.004773 -0.034442 7 8 9 10 11 12 1 C -0.031061 -0.040380 -0.003067 0.004784 -0.001136 -0.000088 2 C 0.003876 -0.004635 -0.000988 0.000334 -0.010594 0.005225 3 O -0.000089 -0.000464 0.001565 0.003124 -0.038834 -0.033992 4 C 0.004321 -0.003637 -0.035957 -0.027149 0.356182 0.382993 5 C -0.031139 -0.041640 0.370144 0.353273 -0.054601 -0.035904 6 C 0.377527 0.370513 -0.041053 -0.032871 -0.008597 0.004504 7 H 0.574993 -0.034846 -0.004494 -0.002194 -0.000128 -0.000151 8 H -0.034846 0.604396 0.005737 -0.004352 0.005363 -0.000092 9 H -0.004494 0.005737 0.583079 -0.031798 0.006256 -0.005698 10 H -0.002194 -0.004352 -0.031798 0.595845 -0.000021 0.000285 11 H -0.000128 0.005363 0.006256 -0.000021 0.642468 -0.038442 12 H -0.000151 -0.000092 -0.005698 0.000285 -0.038442 0.562191 13 H -0.000184 0.005218 0.000287 0.000089 0.014472 -0.000207 14 Cl -0.000151 -0.000063 -0.000039 0.000013 -0.000055 -0.000231 15 H -0.004752 0.005452 0.004452 -0.000002 0.000294 -0.000051 16 H -0.002421 -0.004009 -0.000019 -0.000097 0.000077 0.000016 13 14 15 16 1 C -0.064198 -0.064113 0.367273 0.357750 2 C 0.355507 0.269100 -0.037093 -0.028156 3 O -0.045216 -0.049678 0.001094 0.003405 4 C -0.008627 0.004951 -0.000605 0.000091 5 C -0.000804 -0.000267 -0.003244 0.004773 6 C -0.006318 0.005170 -0.037565 -0.034442 7 H -0.000184 -0.000151 -0.004752 -0.002421 8 H 0.005218 -0.000063 0.005452 -0.004009 9 H 0.000287 -0.000039 0.004452 -0.000019 10 H 0.000089 0.000013 -0.000002 -0.000097 11 H 0.014472 -0.000055 0.000294 0.000077 12 H -0.000207 -0.000231 -0.000051 0.000016 13 H 0.631435 -0.050121 0.006345 0.000380 14 Cl -0.050121 16.953122 0.000097 0.000904 15 H 0.006345 0.000097 0.562611 -0.028998 16 H 0.000380 0.000904 -0.028998 0.576223 Mulliken charges: 1 1 C -0.259027 2 C 0.018084 3 O -0.441835 4 C -0.040679 5 C -0.273316 6 C -0.283344 7 H 0.150892 8 H 0.137438 9 H 0.151594 10 H 0.140737 11 H 0.127295 12 H 0.159643 13 H 0.161943 14 Cl -0.068640 15 H 0.164692 16 H 0.154523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060187 2 C 0.180028 3 O -0.441835 4 C 0.246259 5 C 0.019015 6 C 0.004987 14 Cl -0.068640 APT charges: 1 1 C -0.012318 2 C 0.906120 3 O -0.776387 4 C 0.539893 5 C 0.050037 6 C 0.118861 7 H -0.048343 8 H -0.044118 9 H -0.033952 10 H -0.038428 11 H -0.077663 12 H -0.040895 13 H -0.099074 14 Cl -0.409415 15 H -0.012454 16 H -0.021864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046636 2 C 0.807046 3 O -0.776387 4 C 0.421335 5 C -0.022343 6 C 0.026400 14 Cl -0.409415 Electronic spatial extent (au): = 1000.7194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1941 Y= 1.0180 Z= 0.9214 Tot= 3.4767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3552 YY= -49.5130 ZZ= -48.8943 XY= -1.7875 XZ= -0.4406 YZ= -0.6658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4344 YY= 0.4078 ZZ= 1.0266 XY= -1.7875 XZ= -0.4406 YZ= -0.6658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5716 YYY= -3.4713 ZZZ= -0.3487 XYY= 2.2805 XXY= -3.9742 XXZ= -1.5037 XZZ= -1.6889 YZZ= -1.1000 YYZ= -0.3873 XYZ= -0.1738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.0091 YYYY= -313.5728 ZZZZ= -99.0412 XXXY= -2.6793 XXXZ= 7.2824 YYYX= -7.2522 YYYZ= 2.2529 ZZZX= -0.8574 ZZZY= -0.1960 XXYY= -197.6472 XXZZ= -165.5290 YYZZ= -70.6332 XXYZ= 0.1570 YYXZ= -2.4416 ZZXY= -0.4709 N-N= 3.863094896786D+02 E-N=-2.496704600928D+03 KE= 7.274256280745D+02 Exact polarizability: 80.740 -1.958 59.194 1.650 0.005 53.461 Approx polarizability: 104.261 -2.059 79.638 4.699 1.527 80.732 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 --- -20.9299 -9.1869 0.0019 0.0035 0.0043 9.0190 Low frequencies --- 131.1111 235.3310 264.6796 Diagonal vibrational polarizability: 12.0539548 3.2103095 2.6454072 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 -- 131.0927 235.3292 264.6773 Red. masses -- 3.7008 2.2332 4.6166 Frc consts -- 0.0375 0.0729 0.1905 IR Inten -- 0.0950 2.7892 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.20 0.01 -0.06 -0.15 0.12 0.18 -0.06 2 6 -0.03 -0.02 0.14 0.01 0.01 0.00 -0.01 0.25 0.00 3 8 -0.02 -0.04 0.22 -0.02 -0.08 0.14 -0.08 0.19 0.07 4 6 0.04 0.03 0.01 0.06 -0.02 -0.11 -0.10 -0.01 -0.05 5 6 -0.08 0.01 -0.22 -0.01 0.08 -0.02 -0.02 -0.08 -0.05 6 6 0.03 -0.02 -0.03 -0.06 -0.01 0.13 0.10 -0.07 0.09 7 1 -0.05 0.02 -0.05 0.00 0.07 0.36 0.27 -0.07 0.29 8 1 0.21 -0.10 -0.04 -0.27 -0.20 0.17 -0.01 -0.27 0.12 9 1 -0.38 0.02 -0.22 -0.02 0.22 -0.02 -0.10 0.00 -0.05 10 1 0.01 0.01 -0.50 0.00 0.06 -0.05 -0.01 -0.18 -0.12 11 1 0.24 0.11 0.00 0.24 -0.21 -0.14 0.00 -0.09 -0.06 12 1 -0.01 0.00 0.02 0.03 0.06 -0.32 -0.26 -0.02 -0.15 13 1 -0.18 -0.01 0.15 0.00 0.15 0.01 0.00 0.36 0.00 14 17 0.03 0.01 -0.13 0.01 0.04 0.00 0.00 -0.18 0.00 15 1 -0.13 0.12 0.22 0.19 -0.28 -0.19 0.22 0.17 -0.07 16 1 0.04 -0.03 0.33 -0.10 0.00 -0.39 0.23 0.27 -0.11 4 5 6 A A A Frequencies -- 331.0430 353.6013 453.4500 Red. masses -- 1.8594 7.2588 4.1650 Frc consts -- 0.1201 0.5347 0.5046 IR Inten -- 0.2629 8.3995 2.3428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.09 -0.07 0.05 0.21 -0.05 0.02 2 6 -0.01 0.02 0.10 -0.07 -0.01 0.03 0.01 -0.07 -0.05 3 8 -0.06 0.02 0.07 0.11 0.06 0.08 -0.17 -0.18 0.00 4 6 -0.03 -0.08 -0.12 0.20 0.05 -0.06 -0.14 0.10 -0.03 5 6 0.04 -0.01 0.10 0.31 0.00 -0.03 -0.05 0.11 0.03 6 6 -0.01 0.06 -0.10 0.17 -0.07 -0.04 0.23 0.21 0.05 7 1 -0.06 -0.03 -0.34 0.04 0.00 -0.06 0.12 0.13 -0.22 8 1 0.09 0.31 -0.13 0.23 -0.05 -0.05 0.39 0.41 0.01 9 1 0.34 0.00 0.11 0.51 0.01 -0.02 -0.11 0.21 0.03 10 1 -0.05 -0.01 0.37 0.24 -0.01 0.18 -0.05 -0.18 -0.06 11 1 0.08 -0.40 -0.16 0.30 0.01 -0.07 -0.17 0.13 -0.03 12 1 -0.09 0.04 -0.43 0.08 0.04 -0.12 0.03 0.14 0.01 13 1 -0.03 0.03 0.10 -0.27 -0.01 0.03 -0.01 -0.08 -0.05 14 17 0.04 -0.01 -0.03 -0.33 0.01 -0.02 -0.03 -0.04 0.00 15 1 -0.15 -0.03 0.05 0.08 -0.07 0.05 0.37 -0.12 -0.01 16 1 -0.01 0.02 0.04 0.22 0.00 0.03 0.04 -0.07 -0.13 7 8 9 A A A Frequencies -- 484.7805 544.8655 782.9523 Red. masses -- 2.6880 1.7479 2.7915 Frc consts -- 0.3722 0.3057 1.0082 IR Inten -- 6.5994 5.2232 41.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.01 -0.02 0.03 0.00 0.03 0.11 -0.02 2 6 -0.07 -0.02 0.18 -0.04 0.00 -0.07 0.26 -0.04 0.20 3 8 -0.05 0.13 -0.06 -0.09 -0.09 0.05 0.01 -0.04 -0.03 4 6 -0.08 0.14 -0.02 -0.04 0.10 -0.04 -0.04 -0.05 -0.01 5 6 0.08 0.01 -0.05 0.10 0.02 -0.04 -0.07 -0.01 -0.04 6 6 0.00 -0.06 0.01 -0.02 -0.05 -0.03 -0.01 0.09 -0.05 7 1 -0.11 0.04 0.06 0.01 0.06 0.23 0.25 0.13 0.35 8 1 0.01 -0.12 0.01 -0.13 -0.28 0.00 -0.22 -0.28 0.01 9 1 0.19 0.03 -0.05 0.52 0.01 -0.04 0.27 -0.08 -0.04 10 1 0.03 -0.06 0.07 -0.03 -0.03 0.37 -0.17 0.00 0.28 11 1 -0.14 0.32 0.00 -0.02 0.33 -0.02 -0.10 0.16 0.01 12 1 -0.12 0.03 0.17 -0.02 0.01 0.17 0.04 -0.12 0.20 13 1 -0.07 -0.14 0.18 0.01 0.07 -0.07 0.32 -0.16 0.19 14 17 0.05 -0.01 -0.01 0.04 0.00 0.01 -0.06 0.00 -0.04 15 1 0.06 -0.63 -0.03 -0.15 0.34 0.04 -0.14 -0.15 -0.01 16 1 0.00 0.02 -0.39 0.06 -0.07 0.30 -0.08 0.10 -0.11 10 11 12 A A A Frequencies -- 839.9938 853.8184 889.4624 Red. masses -- 2.4542 1.7790 2.2142 Frc consts -- 1.0203 0.7641 1.0321 IR Inten -- 7.8983 4.4015 25.5870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 0.05 -0.04 -0.01 -0.06 -0.07 -0.11 -0.02 2 6 -0.12 0.04 0.01 -0.05 -0.03 0.05 0.18 0.00 -0.07 3 8 -0.03 -0.08 -0.03 -0.07 0.00 -0.03 -0.01 0.09 0.06 4 6 0.06 -0.14 -0.01 -0.02 -0.05 0.08 -0.08 -0.05 -0.04 5 6 0.12 -0.07 -0.09 0.15 0.03 0.01 0.10 -0.05 -0.04 6 6 0.00 0.10 0.09 0.07 0.09 -0.05 -0.03 0.06 0.10 7 1 -0.03 0.05 -0.07 0.11 0.28 0.36 -0.26 0.08 -0.13 8 1 0.21 0.18 0.05 -0.27 -0.18 0.02 0.02 0.32 0.07 9 1 0.19 0.04 -0.09 -0.25 -0.13 0.01 -0.02 0.18 -0.04 10 1 0.11 0.00 -0.04 0.28 0.02 -0.38 0.12 -0.19 -0.16 11 1 0.02 0.21 0.02 -0.12 -0.34 0.06 -0.08 0.19 -0.02 12 1 -0.04 -0.33 0.32 -0.07 0.04 -0.15 -0.30 -0.23 0.19 13 1 -0.13 -0.05 0.00 -0.02 -0.04 0.05 0.24 0.19 -0.05 14 17 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 15 1 0.21 -0.23 -0.02 -0.32 0.09 -0.01 -0.05 0.14 0.00 16 1 -0.30 0.29 -0.42 0.03 -0.07 0.14 -0.27 -0.35 0.23 13 14 15 A A A Frequencies -- 919.6955 943.8452 1018.9283 Red. masses -- 2.3904 1.9931 1.8596 Frc consts -- 1.1913 1.0461 1.1375 IR Inten -- 29.1953 3.4598 55.8716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.01 -0.11 0.07 -0.10 -0.11 0.03 0.07 2 6 -0.06 -0.11 -0.08 0.00 -0.02 0.10 0.13 0.05 -0.04 3 8 0.13 0.06 0.06 -0.01 -0.05 -0.01 -0.09 -0.04 -0.02 4 6 -0.08 0.08 -0.02 0.04 0.11 -0.09 0.03 0.12 0.06 5 6 -0.07 -0.11 -0.03 0.02 -0.06 0.10 0.06 -0.02 0.00 6 6 0.13 0.11 0.01 0.07 -0.08 0.05 0.00 -0.07 0.01 7 1 0.27 0.13 0.23 0.27 -0.32 -0.17 -0.13 -0.04 -0.06 8 1 0.08 -0.19 0.04 -0.11 0.29 0.05 0.35 -0.19 -0.03 9 1 0.13 -0.25 -0.02 -0.28 0.24 0.09 -0.05 -0.36 0.00 10 1 -0.18 -0.48 0.18 0.09 -0.36 -0.23 0.08 0.03 -0.05 11 1 0.11 -0.10 -0.04 0.02 0.27 -0.07 -0.04 -0.27 0.02 12 1 -0.07 0.16 -0.20 0.16 0.08 0.07 0.13 0.32 -0.30 13 1 -0.17 -0.13 -0.07 0.13 -0.03 0.09 0.26 0.08 -0.04 14 17 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.06 -0.06 -0.02 -0.34 0.09 -0.06 0.19 -0.18 0.01 16 1 -0.39 -0.09 -0.09 0.03 0.08 0.04 -0.37 0.02 -0.19 16 17 18 A A A Frequencies -- 1063.4761 1077.4776 1112.9857 Red. masses -- 1.7090 2.6926 4.5003 Frc consts -- 1.1388 1.8418 3.2845 IR Inten -- 22.9204 15.1040 125.2039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.03 -0.02 -0.15 -0.01 -0.13 -0.09 0.01 2 6 0.01 -0.05 -0.02 -0.03 0.16 0.03 -0.05 0.28 0.06 3 8 -0.05 0.06 0.01 -0.10 0.01 -0.08 0.22 -0.16 -0.04 4 6 0.03 -0.07 0.03 0.21 -0.03 0.01 -0.23 -0.08 -0.01 5 6 -0.05 0.12 0.00 -0.12 -0.07 -0.01 0.00 0.14 -0.01 6 6 0.13 -0.07 0.00 0.06 0.10 0.03 0.14 -0.07 -0.01 7 1 0.48 -0.31 -0.06 0.03 0.16 0.13 -0.26 0.18 0.03 8 1 0.27 -0.14 -0.02 -0.01 -0.04 0.05 0.28 -0.19 -0.02 9 1 0.11 0.26 0.00 0.12 -0.20 0.00 0.04 0.27 -0.01 10 1 -0.04 0.50 0.11 -0.20 -0.26 0.20 -0.03 -0.05 0.03 11 1 0.00 0.02 0.04 0.22 0.14 0.01 -0.24 -0.13 0.01 12 1 -0.12 -0.15 0.09 0.41 -0.01 0.10 0.24 0.03 0.06 13 1 -0.01 0.02 -0.02 -0.02 0.40 0.04 0.20 0.37 0.04 14 17 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.11 -0.01 -0.03 -0.18 0.03 0.03 -0.28 -0.13 0.03 16 1 -0.29 -0.16 0.02 -0.12 -0.32 0.22 0.06 0.00 0.03 19 20 21 A A A Frequencies -- 1149.8330 1207.8151 1239.3522 Red. masses -- 1.9744 1.3703 1.5729 Frc consts -- 1.5380 1.1778 1.4235 IR Inten -- 3.8215 18.1412 28.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.15 0.02 -0.01 -0.03 0.08 -0.02 0.01 2 6 0.06 0.08 -0.12 -0.06 -0.02 0.07 -0.02 0.08 0.04 3 8 -0.01 0.00 0.04 0.04 0.00 0.02 0.04 -0.06 -0.04 4 6 0.01 -0.01 -0.10 -0.01 0.01 -0.12 -0.05 0.07 0.04 5 6 0.01 -0.02 0.12 0.01 -0.03 0.07 0.03 -0.08 -0.07 6 6 0.00 0.01 -0.12 -0.03 0.03 -0.02 -0.05 0.03 0.04 7 1 0.26 -0.01 0.16 0.05 0.01 0.04 0.42 -0.32 -0.08 8 1 -0.33 -0.15 -0.06 0.21 -0.20 -0.04 -0.27 0.26 0.05 9 1 -0.25 0.07 0.11 -0.17 -0.38 0.07 0.08 -0.05 -0.07 10 1 0.11 0.06 -0.17 0.10 0.33 -0.09 0.05 0.39 0.02 11 1 -0.12 0.24 -0.07 -0.34 0.14 -0.08 0.14 -0.13 0.01 12 1 0.04 -0.11 0.16 0.13 -0.07 0.14 -0.21 0.10 -0.15 13 1 -0.29 -0.07 -0.13 0.08 0.24 0.09 -0.12 0.04 0.03 14 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.19 -0.49 0.14 0.37 0.29 -0.06 -0.12 -0.06 0.04 16 1 -0.17 0.02 -0.14 -0.24 -0.19 0.06 -0.34 -0.28 0.10 22 23 24 A A A Frequencies -- 1285.8055 1298.1418 1330.1772 Red. masses -- 1.1952 1.2049 1.2019 Frc consts -- 1.1642 1.1963 1.2529 IR Inten -- 37.1381 6.6568 12.1407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.03 0.03 0.01 0.01 0.02 -0.06 2 6 -0.07 0.00 0.00 0.01 -0.01 0.04 0.05 0.04 0.04 3 8 0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 -0.03 -0.04 4 6 0.00 0.01 0.02 -0.01 -0.03 0.04 -0.01 0.02 0.00 5 6 0.00 -0.01 0.05 0.03 0.04 -0.01 -0.01 -0.01 0.07 6 6 0.00 0.02 -0.07 -0.03 -0.04 -0.07 0.01 -0.02 -0.01 7 1 0.10 0.03 0.08 0.05 -0.06 -0.02 -0.30 0.19 0.02 8 1 -0.10 -0.09 -0.05 -0.14 -0.04 -0.06 0.27 -0.21 -0.03 9 1 -0.07 0.23 0.04 0.05 0.42 -0.01 -0.14 0.03 0.07 10 1 0.01 -0.06 -0.03 -0.01 -0.45 -0.05 0.02 0.06 0.00 11 1 0.44 0.09 0.01 -0.05 -0.09 0.04 0.47 0.15 -0.02 12 1 -0.34 -0.08 -0.03 0.26 0.08 0.00 -0.39 -0.10 -0.01 13 1 0.68 0.08 0.00 -0.29 0.15 0.06 -0.47 -0.19 0.02 14 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 0.05 0.02 0.35 0.15 -0.02 -0.02 0.10 -0.05 16 1 -0.05 0.01 -0.05 -0.43 -0.21 0.00 -0.15 -0.11 0.04 25 26 27 A A A Frequencies -- 1370.4443 1384.2983 1397.1357 Red. masses -- 1.2632 1.4404 1.3465 Frc consts -- 1.3978 1.6263 1.5485 IR Inten -- 14.2302 14.9243 3.4054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.02 0.10 0.03 -0.03 -0.03 -0.02 0.00 2 6 0.05 -0.02 0.01 -0.05 0.01 -0.01 0.00 0.05 0.01 3 8 0.01 -0.04 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 4 6 0.03 0.03 0.01 0.02 -0.02 0.00 -0.02 -0.04 -0.02 5 6 0.01 0.04 0.00 0.04 0.08 0.01 0.01 0.14 -0.01 6 6 -0.05 0.05 0.00 -0.12 0.03 0.02 0.03 -0.04 0.01 7 1 0.34 -0.19 -0.01 0.17 -0.20 -0.07 0.11 -0.13 -0.05 8 1 0.10 -0.09 -0.01 0.49 -0.26 -0.04 -0.31 0.22 0.03 9 1 -0.01 -0.09 0.00 -0.07 -0.13 0.01 -0.04 -0.65 0.00 10 1 -0.02 -0.22 0.00 -0.01 -0.44 -0.01 -0.04 -0.24 0.02 11 1 -0.09 -0.08 0.00 -0.02 -0.04 0.01 0.21 0.12 -0.01 12 1 -0.42 -0.12 0.00 -0.07 -0.08 0.07 -0.03 -0.08 0.05 13 1 -0.33 0.48 0.04 0.23 -0.11 -0.02 0.00 -0.38 -0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.19 0.03 0.00 -0.45 -0.18 0.04 0.28 0.11 -0.03 16 1 0.37 0.20 0.00 -0.14 -0.14 0.04 -0.06 -0.05 0.04 28 29 30 A A A Frequencies -- 1405.9138 1433.1305 1504.0041 Red. masses -- 1.3898 1.3006 1.0964 Frc consts -- 1.6186 1.5739 1.4612 IR Inten -- 6.5640 8.1122 1.7462 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.02 0.01 0.02 0.01 -0.02 0.05 -0.03 2 6 -0.03 -0.07 0.00 0.01 -0.08 -0.01 -0.01 0.00 0.00 3 8 0.01 -0.01 -0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 4 6 0.05 0.01 -0.01 -0.11 -0.06 0.01 0.00 0.00 0.00 5 6 -0.03 0.06 0.00 0.04 0.01 0.01 -0.05 0.00 0.04 6 6 0.07 -0.08 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 7 1 -0.32 0.16 0.01 0.08 -0.04 0.06 -0.03 0.01 0.00 8 1 -0.25 0.22 0.02 0.10 0.07 0.00 0.02 -0.02 0.00 9 1 -0.04 -0.22 0.00 -0.06 -0.19 0.01 0.50 -0.04 0.03 10 1 -0.07 -0.07 0.08 0.06 0.09 -0.03 0.13 -0.01 -0.48 11 1 -0.14 -0.02 -0.01 0.56 0.32 -0.01 -0.01 0.05 0.01 12 1 -0.36 -0.13 0.01 0.41 0.17 -0.10 -0.05 0.01 -0.05 13 1 0.04 0.54 0.05 -0.07 0.46 0.02 0.02 -0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.25 -0.21 0.04 -0.12 -0.14 0.02 0.21 -0.44 -0.08 16 1 -0.28 -0.08 -0.02 0.09 0.07 0.01 0.10 -0.15 0.46 31 32 33 A A A Frequencies -- 1511.4152 1520.4478 1531.8678 Red. masses -- 1.0853 1.0961 1.0965 Frc consts -- 1.4607 1.4930 1.5161 IR Inten -- 6.3899 4.1962 3.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 -0.03 0.01 -0.01 0.02 -0.01 2 6 0.01 -0.01 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 0.00 4 6 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 -0.05 0.03 5 6 -0.04 0.01 0.03 -0.02 0.00 0.01 0.03 0.00 -0.01 6 6 0.02 0.02 0.03 -0.03 -0.04 -0.02 0.02 0.04 0.02 7 1 -0.10 -0.11 -0.33 0.12 0.11 0.40 -0.10 -0.11 -0.38 8 1 -0.19 -0.29 0.06 0.24 0.36 -0.07 -0.21 -0.36 0.07 9 1 0.41 -0.09 0.03 0.15 0.01 0.01 -0.20 0.04 -0.01 10 1 0.11 -0.01 -0.41 0.03 -0.04 -0.14 -0.04 -0.01 0.20 11 1 0.05 0.04 0.00 -0.24 0.42 0.07 -0.21 0.46 0.07 12 1 -0.01 0.01 -0.02 -0.15 0.13 -0.44 -0.10 0.15 -0.47 13 1 -0.01 0.06 0.01 -0.01 -0.07 0.00 0.01 -0.01 0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.23 0.36 0.08 -0.08 0.20 0.03 0.07 -0.13 -0.03 16 1 -0.10 0.13 -0.40 -0.06 0.04 -0.18 0.03 -0.05 0.15 34 35 36 A A A Frequencies -- 2989.0228 3024.8889 3033.2462 Red. masses -- 1.0725 1.0830 1.0703 Frc consts -- 5.6454 5.8384 5.8017 IR Inten -- 46.3085 21.0159 41.7294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 0.00 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.02 -0.06 7 1 -0.01 -0.01 0.01 -0.05 -0.08 0.05 0.14 0.24 -0.14 8 1 -0.01 0.00 -0.04 -0.04 -0.02 -0.33 0.11 0.05 0.86 9 1 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.11 10 1 -0.04 0.01 -0.01 0.01 0.00 0.00 -0.08 0.00 -0.03 11 1 0.06 -0.07 0.97 0.01 -0.01 0.07 0.00 -0.01 0.06 12 1 0.05 -0.14 -0.09 0.01 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.01 -0.08 0.00 -0.06 0.93 0.00 -0.02 0.33 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.01 0.00 -0.07 -0.02 0.01 -0.11 16 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.02 37 38 39 A A A Frequencies -- 3049.9062 3068.5162 3088.4677 Red. masses -- 1.0604 1.0619 1.0954 Frc consts -- 5.8115 5.8909 6.1562 IR Inten -- 23.2421 10.7167 29.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 0.04 0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.01 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.04 6 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.05 0.04 7 1 0.07 0.11 -0.06 -0.11 -0.20 0.10 0.35 0.59 -0.31 8 1 0.00 0.00 -0.02 0.01 0.01 0.05 -0.03 -0.02 -0.17 9 1 0.01 0.00 0.73 0.00 0.00 0.02 0.00 0.00 0.30 10 1 -0.62 0.06 -0.21 0.00 0.00 0.00 0.49 -0.05 0.15 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 12 1 0.03 -0.07 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.01 13 1 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.02 -0.10 0.03 -0.74 -0.02 0.01 -0.13 16 1 0.00 0.01 0.00 -0.25 0.48 0.27 -0.07 0.13 0.07 40 41 42 A A A Frequencies -- 3095.6849 3118.9582 3124.9455 Red. masses -- 1.1025 1.1060 1.0935 Frc consts -- 6.2253 6.3389 6.2918 IR Inten -- 48.8825 27.6753 33.4650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 5 6 -0.04 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.02 0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.23 -0.39 0.20 0.03 0.06 -0.03 -0.01 -0.02 0.01 8 1 0.04 0.02 0.27 -0.02 -0.01 -0.13 0.00 0.00 0.02 9 1 -0.01 0.01 0.57 0.00 0.00 -0.06 0.00 0.00 0.11 10 1 0.51 -0.05 0.16 -0.03 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.06 0.00 0.00 -0.01 0.01 -0.02 0.15 12 1 0.03 -0.08 -0.04 -0.01 0.02 0.01 -0.28 0.84 0.40 13 1 0.00 0.00 0.01 0.00 0.01 -0.10 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.04 -0.09 0.04 -0.62 0.00 0.00 0.02 16 1 0.09 -0.16 -0.08 0.32 -0.60 -0.31 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 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 -- 398.617551241.221921540.85217 X 0.99999 -0.00289 -0.00273 Y 0.00286 0.99994 -0.01034 Z 0.00276 0.01033 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21729 0.06978 0.05621 Rotational constants (GHZ): 4.52750 1.45400 1.17126 Zero-point vibrational energy 361660.4 (Joules/Mol) 86.43890 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.61 338.59 380.81 476.30 508.75 (Kelvin) 652.41 697.49 783.94 1126.49 1208.56 1228.45 1279.74 1323.24 1357.98 1466.01 1530.10 1550.25 1601.34 1654.35 1737.77 1783.15 1849.99 1867.73 1913.83 1971.76 1991.69 2010.16 2022.79 2061.95 2163.92 2174.59 2187.58 2204.01 4300.53 4352.14 4364.16 4388.13 4414.90 4443.61 4453.99 4487.48 4496.09 Zero-point correction= 0.137749 (Hartree/Particle) Thermal correction to Energy= 0.144283 Thermal correction to Enthalpy= 0.145227 Thermal correction to Gibbs Free Energy= 0.106830 Sum of electronic and zero-point Energies= -731.231153 Sum of electronic and thermal Energies= -731.224620 Sum of electronic and thermal Enthalpies= -731.223675 Sum of electronic and thermal Free Energies= -731.262073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.539 24.756 80.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.262 Rotational 0.889 2.981 28.124 Vibrational 88.761 18.794 12.428 Vibration 1 0.612 1.922 2.930 Vibration 2 0.655 1.787 1.838 Vibration 3 0.671 1.738 1.631 Vibration 4 0.713 1.614 1.255 Vibration 5 0.730 1.568 1.150 Vibration 6 0.812 1.353 0.785 Vibration 7 0.841 1.284 0.697 Vibration 8 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.727390D-49 -49.138233 -113.144962 Total V=0 0.166667D+15 14.221849 32.747018 Vib (Bot) 0.450220D-62 -62.346575 -143.558295 Vib (Bot) 1 0.155470D+01 0.191645 0.441280 Vib (Bot) 2 0.834978D+00 -0.078325 -0.180350 Vib (Bot) 3 0.732143D+00 -0.135404 -0.311779 Vib (Bot) 4 0.564055D+00 -0.248679 -0.572604 Vib (Bot) 5 0.520549D+00 -0.283538 -0.652871 Vib (Bot) 6 0.377123D+00 -0.423517 -0.975185 Vib (Bot) 7 0.343577D+00 -0.463976 -1.068343 Vib (Bot) 8 0.289438D+00 -0.538444 -1.239813 Vib (V=0) 0.103159D+02 1.013507 2.333685 Vib (V=0) 1 0.213312D+01 0.329015 0.757585 Vib (V=0) 2 0.147324D+01 0.168272 0.387461 Vib (V=0) 3 0.138659D+01 0.141947 0.326844 Vib (V=0) 4 0.125376D+01 0.098215 0.226149 Vib (V=0) 5 0.122178D+01 0.086994 0.200312 Vib (V=0) 6 0.112628D+01 0.051645 0.118917 Vib (V=0) 7 0.110667D+01 0.044017 0.101353 Vib (V=0) 8 0.107773D+01 0.032511 0.074859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516907D+08 7.713413 17.760789 Rotational 0.312557D+06 5.494930 12.652544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070021 -0.000053197 0.000221036 2 6 0.000083947 0.000449131 -0.000562499 3 8 0.000127018 -0.000101996 0.000137831 4 6 -0.000180262 -0.000089154 0.000007783 5 6 0.000040457 0.000014214 -0.000018000 6 6 -0.000024373 -0.000024193 0.000034215 7 1 -0.000010420 0.000017468 0.000000637 8 1 -0.000005169 0.000016192 -0.000005999 9 1 -0.000007817 -0.000000908 -0.000015304 10 1 -0.000004155 0.000001452 -0.000006430 11 1 0.000024457 0.000041577 0.000002358 12 1 0.000011304 0.000013567 -0.000005961 13 1 0.000003962 0.000004274 0.000094812 14 17 -0.000084802 -0.000247921 0.000146215 15 1 -0.000024813 -0.000003981 -0.000034023 16 1 -0.000019355 -0.000036524 0.000003329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562499 RMS 0.000127365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288043 RMS 0.000049096 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 --- 0.00451 0.00506 0.00896 0.02111 0.02334 Eigenvalues --- 0.03938 0.04015 0.04129 0.04547 0.04952 Eigenvalues --- 0.05520 0.05777 0.06172 0.06557 0.06923 Eigenvalues --- 0.07115 0.08478 0.08949 0.10161 0.10373 Eigenvalues --- 0.10932 0.11433 0.14844 0.17233 0.19455 Eigenvalues --- 0.21143 0.23870 0.24872 0.25824 0.26662 Eigenvalues --- 0.28333 0.30347 0.31604 0.32711 0.33120 Eigenvalues --- 0.33235 0.33712 0.33820 0.34015 0.34333 Eigenvalues --- 0.35262 0.36207 Angle between quadratic step and forces= 35.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031587 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88290 -0.00019 0.00000 -0.00111 -0.00111 2.88179 R2 2.91128 -0.00002 0.00000 0.00001 0.00001 2.91129 R3 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R4 2.06948 0.00002 0.00000 0.00006 0.00006 2.06954 R5 2.65125 0.00006 0.00000 0.00028 0.00028 2.65153 R6 2.07834 0.00004 0.00000 0.00001 0.00001 2.07835 R7 3.42770 0.00029 0.00000 0.00213 0.00213 3.42983 R8 2.70864 -0.00008 0.00000 -0.00025 -0.00025 2.70839 R9 2.88896 0.00002 0.00000 0.00015 0.00015 2.88911 R10 2.08513 0.00003 0.00000 0.00010 0.00010 2.08523 R11 2.06547 0.00001 0.00000 0.00004 0.00004 2.06552 R12 2.90240 0.00000 0.00000 0.00004 0.00004 2.90244 R13 2.07375 0.00000 0.00000 0.00001 0.00001 2.07376 R14 2.07353 0.00000 0.00000 -0.00002 -0.00002 2.07351 R15 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07110 R16 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 A1 1.90567 -0.00004 0.00000 -0.00022 -0.00022 1.90544 A2 1.88613 0.00004 0.00000 0.00041 0.00041 1.88655 A3 1.91856 0.00000 0.00000 -0.00001 -0.00001 1.91855 A4 1.92619 0.00001 0.00000 0.00002 0.00002 1.92622 A5 1.94256 0.00002 0.00000 0.00020 0.00020 1.94276 A6 1.88385 -0.00003 0.00000 -0.00039 -0.00039 1.88345 A7 1.95431 0.00009 0.00000 0.00042 0.00042 1.95472 A8 1.93871 0.00008 0.00000 0.00129 0.00129 1.94001 A9 1.93726 0.00001 0.00000 -0.00021 -0.00021 1.93706 A10 1.92728 -0.00005 0.00000 -0.00014 -0.00014 1.92714 A11 1.86439 -0.00013 0.00000 -0.00105 -0.00105 1.86334 A12 1.83703 -0.00001 0.00000 -0.00046 -0.00046 1.83657 A13 1.94961 -0.00010 0.00000 -0.00066 -0.00066 1.94895 A14 1.94241 0.00002 0.00000 0.00020 0.00020 1.94261 A15 1.91194 0.00003 0.00000 0.00037 0.00037 1.91231 A16 1.83666 -0.00002 0.00000 0.00010 0.00010 1.83675 A17 1.92651 -0.00002 0.00000 -0.00015 -0.00015 1.92636 A18 1.95629 0.00000 0.00000 -0.00022 -0.00022 1.95608 A19 1.88717 0.00000 0.00000 -0.00029 -0.00029 1.88688 A20 1.91980 -0.00003 0.00000 -0.00016 -0.00016 1.91964 A21 1.89797 0.00001 0.00000 0.00010 0.00010 1.89806 A22 1.91474 0.00001 0.00000 0.00003 0.00003 1.91477 A23 1.91763 0.00001 0.00000 -0.00010 -0.00010 1.91753 A24 1.93763 0.00000 0.00000 0.00009 0.00009 1.93772 A25 1.87517 0.00000 0.00000 0.00006 0.00006 1.87523 A26 1.92685 0.00000 0.00000 -0.00026 -0.00026 1.92659 A27 1.91893 0.00001 0.00000 0.00013 0.00013 1.91906 A28 1.90946 0.00000 0.00000 0.00013 0.00013 1.90958 A29 1.93635 0.00000 0.00000 0.00010 0.00010 1.93645 A30 1.90995 -0.00001 0.00000 0.00003 0.00003 1.90998 A31 1.86104 -0.00001 0.00000 -0.00012 -0.00012 1.86092 D1 -1.00026 -0.00006 0.00000 -0.00081 -0.00081 -1.00108 D2 1.16352 -0.00001 0.00000 0.00028 0.00028 1.16379 D3 -3.08214 0.00004 0.00000 0.00038 0.00038 -3.08176 D4 1.09535 -0.00005 0.00000 -0.00067 -0.00067 1.09468 D5 -3.02405 0.00000 0.00000 0.00042 0.00042 -3.02364 D6 -0.98653 0.00005 0.00000 0.00052 0.00052 -0.98601 D7 -3.13587 -0.00006 0.00000 -0.00091 -0.00091 -3.13678 D8 -0.97209 -0.00001 0.00000 0.00018 0.00018 -0.97191 D9 1.06544 0.00004 0.00000 0.00028 0.00028 1.06572 D10 0.90336 0.00001 0.00000 0.00049 0.00049 0.90385 D11 3.04542 0.00002 0.00000 0.00053 0.00053 3.04595 D12 -1.19951 0.00001 0.00000 0.00053 0.00053 -1.19898 D13 -1.16742 -0.00001 0.00000 0.00011 0.00011 -1.16732 D14 0.97464 -0.00001 0.00000 0.00014 0.00014 0.97478 D15 3.01289 -0.00001 0.00000 0.00015 0.00015 3.01304 D16 3.02450 -0.00001 0.00000 0.00045 0.00045 3.02495 D17 -1.11663 0.00000 0.00000 0.00049 0.00049 -1.11614 D18 0.92163 0.00000 0.00000 0.00049 0.00049 0.92212 D19 1.08980 0.00005 0.00000 0.00032 0.00032 1.09012 D20 -1.08037 -0.00007 0.00000 -0.00156 -0.00156 -1.08193 D21 -3.06912 0.00003 0.00000 -0.00037 -0.00037 -3.06949 D22 -1.06735 0.00001 0.00000 0.00019 0.00019 -1.06716 D23 1.06794 0.00002 0.00000 0.00039 0.00039 1.06833 D24 3.09305 0.00002 0.00000 0.00028 0.00028 3.09333 D25 0.96595 0.00003 0.00000 0.00026 0.00026 0.96621 D26 -1.13479 0.00003 0.00000 0.00043 0.00043 -1.13437 D27 3.10216 0.00002 0.00000 0.00028 0.00028 3.10244 D28 -1.16090 -0.00001 0.00000 -0.00024 -0.00024 -1.16114 D29 3.02154 -0.00001 0.00000 -0.00008 -0.00008 3.02146 D30 0.97531 -0.00002 0.00000 -0.00022 -0.00022 0.97508 D31 3.01753 0.00002 0.00000 0.00037 0.00037 3.01790 D32 0.91678 0.00002 0.00000 0.00054 0.00054 0.91732 D33 -1.12945 0.00001 0.00000 0.00039 0.00039 -1.12906 D34 -0.89805 0.00000 0.00000 -0.00020 -0.00020 -0.89825 D35 -3.02989 -0.00001 0.00000 -0.00025 -0.00025 -3.03014 D36 1.20453 0.00000 0.00000 -0.00018 -0.00018 1.20434 D37 1.19077 0.00001 0.00000 -0.00024 -0.00024 1.19053 D38 -0.94107 0.00000 0.00000 -0.00029 -0.00029 -0.94137 D39 -2.98984 0.00001 0.00000 -0.00023 -0.00023 -2.99007 D40 -3.02066 0.00001 0.00000 -0.00018 -0.00018 -3.02084 D41 1.13068 0.00000 0.00000 -0.00023 -0.00023 1.13045 D42 -0.91809 0.00001 0.00000 -0.00016 -0.00016 -0.91825 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-8.308695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5406 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.403 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,14) 1.8139 -DE/DX = 0.0003 ! ! R8 R(3,4) 1.4334 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5288 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1034 -DE/DX = 0.0 ! ! R11 R(4,12) 1.093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1866 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.0674 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9256 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.3628 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.3005 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.9364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9735 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 111.0802 -DE/DX = 0.0001 ! ! A9 A(1,2,14) 110.9971 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.4248 -DE/DX = -0.0001 ! ! A11 A(3,2,14) 106.8217 -DE/DX = -0.0001 ! ! A12 A(13,2,14) 105.2541 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7044 -DE/DX = -0.0001 ! ! A14 A(3,4,5) 111.2919 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5459 -DE/DX = 0.0 ! ! A16 A(3,4,12) 105.2327 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.381 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.0874 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.1267 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.9962 -DE/DX = 0.0 ! ! A21 A(4,5,9) 108.7455 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.7067 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8724 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.0183 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.4393 -DE/DX = 0.0 ! ! A26 A(1,6,5) 110.4003 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.9467 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.4038 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9446 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.4321 -DE/DX = 0.0 ! ! A31 A(7,6,8) 106.63 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.3108 -DE/DX = -0.0001 ! ! D2 D(6,1,2,13) 66.6647 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -176.5936 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 62.7589 -DE/DX = -0.0001 ! ! D5 D(15,1,2,13) -173.2656 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -56.5238 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -179.6721 -DE/DX = -0.0001 ! ! D8 D(16,1,2,13) -55.6966 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 61.0451 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.759 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.49 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.7267 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -66.8885 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 55.8425 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.6259 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.2909 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -63.9781 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.8053 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 62.4407 -DE/DX = 0.0001 ! ! D20 D(13,2,3,4) -61.9007 -DE/DX = -0.0001 ! ! D21 D(14,2,3,4) -175.8474 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -61.1545 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 61.1887 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 177.2186 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 55.345 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.0189 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.7406 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.5146 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 173.1215 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.8809 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 172.8916 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 52.5278 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -64.7128 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -51.4545 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -173.6001 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 69.0142 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 68.2261 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -53.9195 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -171.3051 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -173.0712 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.7832 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 5 minutes 46.8 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:20:28 2017.