Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/566852/Gau-10836.inp" -scrdir="/scratch/webmo-13362/566852/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10837. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------------- C7H15O(+1) protonated cis (1R,3S)-3-methylcylcohexanol isomer 1 --------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 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 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 C 3 B15 2 A14 1 D13 0 H 16 B16 3 A15 2 D14 0 H 16 B17 3 A16 2 D15 0 H 16 B18 3 A17 2 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53275 B2 1.53602 B3 1.53635 B4 1.5318 B5 1.53312 B6 1.09361 B7 1.09536 B8 1.5 B9 1.05 B10 1.05 B11 1.0967 B12 1.09729 B13 1.09617 B14 1.09654 B15 1.52994 B16 1.09348 B17 1.09363 B18 1.09476 B19 1.09826 B20 1.0948 B21 1.09444 B22 1.0939 A1 112.0236 A2 110.14751 A3 113.57779 A4 111.43714 A5 110.84746 A6 109.46446 A7 107.27751 A8 109.47122 A9 109.47122 A10 108.97164 A11 109.198 A12 110.26918 A13 107.61958 A14 111.85671 A15 111.16767 A16 111.311 A17 110.94752 A18 109.3779 A19 110.15478 A20 109.38881 A21 110.18951 D1 54.81948 D2 -53.49502 D3 -55.38645 D4 176.0247 D5 -66.37229 D6 71.17366 D7 57.4076 D8 177.4076 D9 -171.78748 D10 66.99553 D11 -176.64896 D12 -62.46508 D13 179.0939 D14 58.16294 D15 178.37688 D16 -61.7027 D17 65.40874 D18 -177.83965 D19 65.86102 D20 -177.27935 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,6) 1.5331 estimate D2E/DX2 ! ! R3 R(1,22) 1.0944 estimate D2E/DX2 ! ! R4 R(1,23) 1.0939 estimate D2E/DX2 ! ! R5 R(2,3) 1.536 estimate D2E/DX2 ! ! R6 R(2,20) 1.0983 estimate D2E/DX2 ! ! R7 R(2,21) 1.0948 estimate D2E/DX2 ! ! R8 R(3,4) 1.5363 estimate D2E/DX2 ! ! R9 R(3,15) 1.0965 estimate D2E/DX2 ! ! R10 R(3,16) 1.5299 estimate D2E/DX2 ! ! R11 R(4,5) 1.5318 estimate D2E/DX2 ! ! R12 R(4,13) 1.0973 estimate D2E/DX2 ! ! R13 R(4,14) 1.0962 estimate D2E/DX2 ! ! R14 R(5,6) 1.5267 estimate D2E/DX2 ! ! R15 R(5,9) 1.5 estimate D2E/DX2 ! ! R16 R(5,12) 1.0967 estimate D2E/DX2 ! ! R17 R(6,7) 1.0936 estimate D2E/DX2 ! ! R18 R(6,8) 1.0954 estimate D2E/DX2 ! ! R19 R(9,10) 1.05 estimate D2E/DX2 ! ! R20 R(9,11) 1.05 estimate D2E/DX2 ! ! R21 R(16,17) 1.0935 estimate D2E/DX2 ! ! R22 R(16,18) 1.0936 estimate D2E/DX2 ! ! R23 R(16,19) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4371 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.3888 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.1895 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.5199 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.5986 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.5841 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.0236 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.3779 estimate D2E/DX2 ! ! A9 A(1,2,21) 110.1548 estimate D2E/DX2 ! ! A10 A(3,2,20) 108.8629 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.7421 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.517 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.1475 estimate D2E/DX2 ! ! A14 A(2,3,15) 107.6196 estimate D2E/DX2 ! ! A15 A(2,3,16) 111.8567 estimate D2E/DX2 ! ! A16 A(4,3,15) 107.8129 estimate D2E/DX2 ! ! A17 A(4,3,16) 111.2515 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.9745 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.5778 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.198 estimate D2E/DX2 ! ! A21 A(3,4,14) 110.2692 estimate D2E/DX2 ! ! A22 A(5,4,13) 107.9173 estimate D2E/DX2 ! ! A23 A(5,4,14) 109.3675 estimate D2E/DX2 ! ! A24 A(13,4,14) 106.2227 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.632 estimate D2E/DX2 ! ! A26 A(4,5,9) 111.6317 estimate D2E/DX2 ! ! A27 A(4,5,12) 108.9404 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.2775 estimate D2E/DX2 ! ! A29 A(6,5,12) 108.9716 estimate D2E/DX2 ! ! A30 A(9,5,12) 108.2973 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.6359 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.8475 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.4645 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.111 estimate D2E/DX2 ! ! A35 A(5,6,8) 107.7309 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.8384 estimate D2E/DX2 ! ! A37 A(5,9,10) 109.4712 estimate D2E/DX2 ! ! A38 A(5,9,11) 109.4712 estimate D2E/DX2 ! ! A39 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A40 A(3,16,17) 111.1677 estimate D2E/DX2 ! ! A41 A(3,16,18) 111.311 estimate D2E/DX2 ! ! A42 A(3,16,19) 110.9475 estimate D2E/DX2 ! ! A43 A(17,16,18) 107.8156 estimate D2E/DX2 ! ! A44 A(17,16,19) 107.7329 estimate D2E/DX2 ! ! A45 A(18,16,19) 107.7008 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.3864 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 65.4087 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -177.8396 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 65.861 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -173.3438 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -56.5922 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -177.2793 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -56.4842 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 60.2675 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.4519 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.0247 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.3723 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -67.7191 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 54.8537 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 172.4567 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 175.6862 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -61.741 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 55.862 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.8195 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -62.4651 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 179.0939 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -66.2735 estimate D2E/DX2 ! ! D23 D(20,2,3,15) 176.442 estimate D2E/DX2 ! ! D24 D(20,2,3,16) 58.0009 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 177.5071 estimate D2E/DX2 ! ! D26 D(21,2,3,15) 60.2226 estimate D2E/DX2 ! ! D27 D(21,2,3,16) -58.2184 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -53.495 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 66.9955 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -176.649 estimate D2E/DX2 ! ! D31 D(15,3,4,5) 63.6695 estimate D2E/DX2 ! ! D32 D(15,3,4,13) -175.84 estimate D2E/DX2 ! ! D33 D(15,3,4,14) -59.4845 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -178.1179 estimate D2E/DX2 ! ! D35 D(16,3,4,13) -57.6274 estimate D2E/DX2 ! ! D36 D(16,3,4,14) 58.7281 estimate D2E/DX2 ! ! D37 D(2,3,16,17) 58.1629 estimate D2E/DX2 ! ! D38 D(2,3,16,18) 178.3769 estimate D2E/DX2 ! ! D39 D(2,3,16,19) -61.7027 estimate D2E/DX2 ! ! D40 D(4,3,16,17) -178.182 estimate D2E/DX2 ! ! D41 D(4,3,16,18) -57.968 estimate D2E/DX2 ! ! D42 D(4,3,16,19) 61.9524 estimate D2E/DX2 ! ! D43 D(15,3,16,17) -60.0668 estimate D2E/DX2 ! ! D44 D(15,3,16,18) 60.1471 estimate D2E/DX2 ! ! D45 D(15,3,16,19) -179.9324 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 52.0677 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -67.997 estimate D2E/DX2 ! ! D48 D(3,4,5,12) 172.4549 estimate D2E/DX2 ! ! D49 D(13,4,5,6) -69.1427 estimate D2E/DX2 ! ! D50 D(13,4,5,9) 170.7927 estimate D2E/DX2 ! ! D51 D(13,4,5,12) 51.2445 estimate D2E/DX2 ! ! D52 D(14,4,5,6) 175.7144 estimate D2E/DX2 ! ! D53 D(14,4,5,9) 55.6498 estimate D2E/DX2 ! ! D54 D(14,4,5,12) -63.8984 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -51.4185 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -174.9614 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 69.403 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 71.1737 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -52.3692 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -168.0048 estimate D2E/DX2 ! ! D61 D(12,5,6,1) -171.7875 estimate D2E/DX2 ! ! D62 D(12,5,6,7) 64.6697 estimate D2E/DX2 ! ! D63 D(12,5,6,8) -50.9659 estimate D2E/DX2 ! ! D64 D(4,5,9,10) 180.0 estimate D2E/DX2 ! ! D65 D(4,5,9,11) -60.0 estimate D2E/DX2 ! ! D66 D(6,5,9,10) 57.4076 estimate D2E/DX2 ! ! D67 D(6,5,9,11) 177.4076 estimate D2E/DX2 ! ! D68 D(12,5,9,10) -60.0726 estimate D2E/DX2 ! ! D69 D(12,5,9,11) 59.9274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 1.532754 3 6 0 1.423939 0.000000 2.108745 4 6 0 2.226121 1.178882 1.536810 5 6 0 2.227199 1.233976 0.006004 6 6 0 0.810623 1.174470 -0.560325 7 1 0 0.863052 1.125700 -1.651584 8 1 0 0.310834 2.116058 -0.308437 9 8 0 2.992908 0.089042 -0.587979 10 1 0 2.971921 0.159847 -1.635378 11 1 0 3.988042 0.123147 -0.254744 12 1 0 2.701003 2.169093 -0.316211 13 1 0 1.799853 2.119336 1.908153 14 1 0 3.259828 1.146648 1.900133 15 1 0 1.912806 -0.926716 1.785329 16 6 0 1.419549 0.022455 3.638512 17 1 0 0.875392 -0.834765 4.044433 18 1 0 2.436653 -0.006562 4.039358 19 1 0 0.939109 0.931164 4.015227 20 1 0 -0.530423 0.889962 1.897153 21 1 0 -0.551505 -0.867252 1.909974 22 1 0 0.422191 -0.942100 -0.363330 23 1 0 -1.025528 0.048733 -0.377533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532754 0.000000 3 C 2.544486 1.536023 0.000000 4 C 2.950790 2.519006 1.536349 0.000000 5 C 2.546202 2.968851 2.566991 1.531798 0.000000 6 C 1.533119 2.533272 2.979844 2.530144 1.526747 7 H 2.177105 3.485981 3.965081 3.467945 2.149470 8 H 2.160892 2.822110 3.399923 2.819852 2.132932 9 O 3.051417 3.669187 3.121204 2.508075 1.500000 10 H 3.395928 4.346830 4.054659 3.414298 2.098214 11 H 3.998067 4.372047 3.489394 2.725548 2.098214 12 H 3.478559 3.926710 3.495178 2.154001 1.096703 13 H 3.372255 2.805705 2.161743 1.097294 2.141181 14 H 3.943575 3.475090 2.174583 1.096172 2.159091 15 H 2.775793 2.140426 1.096536 2.143238 2.816634 16 C 3.905687 2.539654 1.529938 2.530816 3.913463 17 H 4.221443 2.787772 2.178216 3.488182 4.734551 18 H 4.717387 3.495767 2.180114 2.777111 4.225015 19 H 4.227416 2.812768 2.176419 2.803625 4.221935 20 H 2.161613 1.098257 2.157854 2.794969 3.361438 21 H 2.168936 1.094796 2.166567 3.470031 3.970069 22 H 1.094443 2.158919 2.828817 3.370943 2.851274 23 H 1.093899 2.168705 3.490537 3.938930 3.483121 6 7 8 9 10 6 C 0.000000 7 H 1.093606 0.000000 8 H 1.095365 1.757781 0.000000 9 O 2.437476 2.596576 3.373494 0.000000 10 H 2.618475 2.319583 3.559342 1.050000 0.000000 11 H 3.360752 3.566769 4.182874 1.050000 1.714643 12 H 2.149977 2.499991 2.390770 2.117943 2.418816 13 H 2.822185 3.812694 2.670292 3.431639 4.215442 14 H 3.471776 4.284818 3.809738 2.716703 3.681916 15 H 3.336447 4.138449 4.025996 2.798388 3.742136 16 C 4.396380 5.432490 4.603350 4.510334 5.499332 17 H 5.024442 6.023967 5.289004 5.176536 6.135547 18 H 5.019551 6.012076 5.284690 4.661631 5.702353 19 H 4.583817 5.670659 4.526895 5.110456 6.054469 20 H 2.813991 3.819800 2.660010 4.385341 5.027749 21 H 3.482298 4.319435 3.816427 4.440397 5.102841 22 H 2.160915 2.475834 3.060677 2.778904 3.055080 23 H 2.161515 2.519880 2.462615 4.024145 4.192150 11 12 13 14 15 11 H 0.000000 12 H 2.417880 0.000000 13 H 3.667570 2.400487 0.000000 14 H 2.494262 2.503969 1.754342 0.000000 15 H 3.093657 3.823841 3.050619 2.475174 0.000000 16 C 4.665269 4.678676 2.745120 2.769910 2.139746 17 H 5.393432 5.601003 3.760989 3.769557 2.487616 18 H 4.567597 4.875894 3.076848 2.565891 2.490330 19 H 5.308629 4.837157 2.567566 3.147347 3.061413 20 H 5.063121 4.120348 2.634704 3.798934 3.046669 21 H 5.125854 4.975349 3.801130 4.310702 2.468177 22 H 3.723149 3.856776 4.053390 4.187877 2.615130 23 H 5.015626 4.287974 4.182647 4.975687 3.776676 16 17 18 19 20 16 C 0.000000 17 H 1.093483 0.000000 18 H 1.093627 1.767338 0.000000 19 H 1.094755 1.767320 1.767074 0.000000 20 H 2.754504 3.092218 3.767803 2.578267 0.000000 21 H 2.768479 2.567684 3.768839 3.144570 1.757387 22 H 4.235543 4.432300 4.931222 4.790416 3.061651 23 H 4.701884 4.893654 5.612369 4.892324 2.475276 21 22 23 21 H 0.000000 22 H 2.474186 0.000000 23 H 2.509266 1.754378 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.516258 1.664995 -0.329409 2 6 0 -0.956566 1.290792 -0.129164 3 6 0 -1.194881 -0.217832 -0.292345 4 6 0 -0.271610 -1.004462 0.650603 5 6 0 1.208747 -0.639042 0.504269 6 6 0 1.429507 0.868003 0.609331 7 1 0 2.481587 1.090488 0.410328 8 1 0 1.233525 1.162390 1.646033 9 8 0 1.758469 -1.078548 -0.820360 10 1 0 2.772052 -0.812020 -0.884492 11 1 0 1.664188 -2.120446 -0.910127 12 1 0 1.778824 -1.138987 1.296622 13 1 0 -0.566294 -0.809721 1.689492 14 1 0 -0.397304 -2.082009 0.493482 15 1 0 -0.930109 -0.486226 -1.322030 16 6 0 -2.662070 -0.590052 -0.069812 17 1 0 -3.315189 -0.053233 -0.763330 18 1 0 -2.826960 -1.661233 -0.216108 19 1 0 -2.979188 -0.340389 0.947829 20 1 0 -1.276030 1.593956 0.876918 21 1 0 -1.585401 1.843000 -0.835004 22 1 0 0.802066 1.472432 -1.368177 23 1 0 0.660163 2.735976 -0.159392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8466302 1.6470456 1.2619677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.3562202468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.60D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 306. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1295 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 306. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1288 310. Error on total polarization charges = 0.01110 SCF Done: E(RB3LYP) = -350.918088616 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0055 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30328 -10.28134 -10.19418 -10.19405 -10.18318 Alpha occ. eigenvalues -- -10.17582 -10.16953 -10.16159 -1.17007 -0.86395 Alpha occ. eigenvalues -- -0.79170 -0.77196 -0.69999 -0.65898 -0.65440 Alpha occ. eigenvalues -- -0.61261 -0.59827 -0.54325 -0.51572 -0.48285 Alpha occ. eigenvalues -- -0.46433 -0.44698 -0.43459 -0.41535 -0.40116 Alpha occ. eigenvalues -- -0.39948 -0.38910 -0.37369 -0.35354 -0.33322 Alpha occ. eigenvalues -- -0.32447 -0.31963 Alpha virt. eigenvalues -- -0.05132 0.00724 0.00879 0.01378 0.02207 Alpha virt. eigenvalues -- 0.02858 0.04200 0.04701 0.04834 0.05945 Alpha virt. eigenvalues -- 0.06230 0.07674 0.07790 0.08498 0.08940 Alpha virt. eigenvalues -- 0.09305 0.10174 0.11063 0.11901 0.12778 Alpha virt. eigenvalues -- 0.13172 0.13399 0.14043 0.15100 0.15692 Alpha virt. eigenvalues -- 0.15928 0.16057 0.16587 0.17219 0.17685 Alpha virt. eigenvalues -- 0.18209 0.18548 0.19402 0.19669 0.20380 Alpha virt. eigenvalues -- 0.21073 0.21999 0.22196 0.22883 0.24140 Alpha virt. eigenvalues -- 0.24550 0.25080 0.25945 0.26389 0.26809 Alpha virt. eigenvalues -- 0.27522 0.27936 0.28898 0.29751 0.31555 Alpha virt. eigenvalues -- 0.31843 0.32740 0.32997 0.33655 0.36377 Alpha virt. eigenvalues -- 0.39668 0.40071 0.41501 0.42529 0.44145 Alpha virt. eigenvalues -- 0.44733 0.46049 0.47499 0.49982 0.51030 Alpha virt. eigenvalues -- 0.51554 0.52263 0.52800 0.53493 0.54912 Alpha virt. eigenvalues -- 0.55805 0.56861 0.57890 0.58539 0.60170 Alpha virt. eigenvalues -- 0.61563 0.62664 0.63268 0.63607 0.64485 Alpha virt. eigenvalues -- 0.66062 0.67459 0.68077 0.68857 0.69505 Alpha virt. eigenvalues -- 0.70690 0.71264 0.72498 0.73877 0.74276 Alpha virt. eigenvalues -- 0.75116 0.76300 0.79317 0.81746 0.83229 Alpha virt. eigenvalues -- 0.84576 0.85905 0.88420 0.89864 0.92219 Alpha virt. eigenvalues -- 0.94112 0.94444 0.95359 0.96899 0.99148 Alpha virt. eigenvalues -- 1.01288 1.02303 1.04584 1.05912 1.07287 Alpha virt. eigenvalues -- 1.10505 1.11102 1.15615 1.18516 1.20346 Alpha virt. eigenvalues -- 1.20932 1.22827 1.25228 1.25580 1.27008 Alpha virt. eigenvalues -- 1.29081 1.30274 1.30644 1.31969 1.32924 Alpha virt. eigenvalues -- 1.34929 1.35573 1.36300 1.38143 1.39071 Alpha virt. eigenvalues -- 1.39461 1.41659 1.43208 1.44986 1.47396 Alpha virt. eigenvalues -- 1.49393 1.50194 1.51286 1.55408 1.57380 Alpha virt. eigenvalues -- 1.58441 1.69211 1.70450 1.72793 1.76278 Alpha virt. eigenvalues -- 1.76687 1.78703 1.80809 1.85128 1.87578 Alpha virt. eigenvalues -- 1.88985 1.93593 1.94453 1.95380 1.98486 Alpha virt. eigenvalues -- 2.00929 2.02637 2.03580 2.10256 2.13629 Alpha virt. eigenvalues -- 2.14745 2.17023 2.18196 2.20228 2.20262 Alpha virt. eigenvalues -- 2.21329 2.25556 2.27248 2.28079 2.31832 Alpha virt. eigenvalues -- 2.33309 2.34235 2.35211 2.36192 2.36709 Alpha virt. eigenvalues -- 2.39673 2.40625 2.43528 2.43954 2.46676 Alpha virt. eigenvalues -- 2.51012 2.51583 2.54692 2.56044 2.57117 Alpha virt. eigenvalues -- 2.60127 2.64635 2.67536 2.70004 2.72073 Alpha virt. eigenvalues -- 2.74483 2.77317 2.78632 2.81537 2.82230 Alpha virt. eigenvalues -- 2.84721 2.85212 2.86089 2.86840 2.90909 Alpha virt. eigenvalues -- 2.92880 2.93369 2.97312 3.00738 3.03799 Alpha virt. eigenvalues -- 3.15215 3.22001 3.25485 3.27447 3.28874 Alpha virt. eigenvalues -- 3.32104 3.33672 3.34411 3.35312 3.38541 Alpha virt. eigenvalues -- 3.41766 3.45495 3.46029 3.47207 3.49762 Alpha virt. eigenvalues -- 3.51753 3.53272 3.54712 3.55895 3.56831 Alpha virt. eigenvalues -- 3.58134 3.60334 3.61070 3.63954 3.65488 Alpha virt. eigenvalues -- 3.65773 3.68436 3.70183 3.73522 3.75400 Alpha virt. eigenvalues -- 3.77429 3.78156 3.78682 3.82371 3.88836 Alpha virt. eigenvalues -- 3.91727 3.94197 3.98214 4.07569 4.12172 Alpha virt. eigenvalues -- 4.22471 4.23521 4.24285 4.26152 4.27572 Alpha virt. eigenvalues -- 4.28996 4.35397 4.36961 4.41279 4.49398 Alpha virt. eigenvalues -- 4.50781 4.56456 4.57108 5.06442 5.43237 Alpha virt. eigenvalues -- 5.48261 6.86904 6.96500 6.97823 7.16327 Alpha virt. eigenvalues -- 7.21760 23.80794 23.88805 23.94608 23.96072 Alpha virt. eigenvalues -- 23.99864 24.01885 24.11605 49.81245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462723 0.006061 -0.014464 0.081263 0.029020 0.104850 2 C 0.006061 5.702041 0.108518 -0.179064 0.135655 -0.148269 3 C -0.014464 0.108518 5.213944 -0.067716 0.101767 0.067321 4 C 0.081263 -0.179064 -0.067716 5.929395 -0.274197 -0.004765 5 C 0.029020 0.135655 0.101767 -0.274197 5.705846 0.047529 6 C 0.104850 -0.148269 0.067321 -0.004765 0.047529 5.428362 7 H -0.025281 0.015151 -0.006508 0.013407 -0.016625 0.360336 8 H -0.081274 0.004776 0.004563 0.006426 -0.080799 0.492485 9 O -0.006873 -0.026396 -0.002585 0.026086 0.052446 0.009647 10 H -0.012706 0.003586 0.008664 -0.035529 0.062724 -0.009193 11 H 0.007938 0.002759 -0.014017 0.000051 0.029141 -0.015983 12 H 0.004366 0.000439 -0.012957 -0.048901 0.486904 -0.046371 13 H 0.012143 -0.027192 -0.053792 0.498340 -0.074793 -0.001331 14 H -0.003968 0.013452 -0.015855 0.346813 0.028861 0.000225 15 H -0.027682 -0.058078 0.445165 -0.030960 -0.035425 0.017302 16 C -0.060873 -0.078981 0.071629 0.076689 -0.144421 0.029956 17 H 0.003206 -0.023443 -0.042063 0.028569 -0.000749 0.000054 18 H -0.000463 0.023016 -0.053781 -0.013349 0.000036 0.000449 19 H -0.008378 -0.016563 -0.005529 -0.028746 -0.005276 0.000078 20 H -0.067856 0.443122 -0.048990 -0.000496 -0.003990 0.009914 21 H -0.006957 0.405575 -0.043262 0.014203 -0.008729 0.009861 22 H 0.453469 -0.063785 -0.003755 0.018816 -0.019591 -0.048220 23 H 0.432308 -0.045025 0.006092 -0.004050 0.010506 -0.036059 7 8 9 10 11 12 1 C -0.025281 -0.081274 -0.006873 -0.012706 0.007938 0.004366 2 C 0.015151 0.004776 -0.026396 0.003586 0.002759 0.000439 3 C -0.006508 0.004563 -0.002585 0.008664 -0.014017 -0.012957 4 C 0.013407 0.006426 0.026086 -0.035529 0.000051 -0.048901 5 C -0.016625 -0.080799 0.052446 0.062724 0.029141 0.486904 6 C 0.360336 0.492485 0.009647 -0.009193 -0.015983 -0.046371 7 H 0.554601 -0.022211 -0.004162 0.004226 0.000987 -0.005225 8 H -0.022211 0.511780 0.006418 -0.000488 -0.000240 -0.005749 9 O -0.004162 0.006418 7.594264 0.292139 0.293739 -0.035768 10 H 0.004226 -0.000488 0.292139 0.306566 -0.016477 -0.002854 11 H 0.000987 -0.000240 0.293739 -0.016477 0.303155 -0.003067 12 H -0.005225 -0.005749 -0.035768 -0.002854 -0.003067 0.501870 13 H 0.000169 -0.001772 0.004822 -0.000224 -0.000278 -0.005215 14 H -0.000299 0.000042 -0.004515 0.000613 0.001920 -0.005793 15 H -0.000045 -0.000362 0.002574 -0.000234 0.000272 -0.000144 16 C 0.000246 0.004829 0.006452 -0.001596 0.000516 -0.003504 17 H -0.000002 -0.000000 0.000074 -0.000001 -0.000005 0.000016 18 H -0.000003 0.000002 -0.000142 -0.000004 0.000014 -0.000006 19 H 0.000000 -0.000025 0.000083 0.000000 0.000007 0.000016 20 H -0.000044 0.000722 -0.000139 -0.000001 0.000026 -0.000174 21 H -0.000303 -0.000061 0.000348 -0.000015 -0.000022 0.000125 22 H -0.005872 0.006159 0.004053 -0.000594 -0.000103 -0.000247 23 H -0.004634 -0.006123 -0.001204 0.000035 0.000021 -0.000176 13 14 15 16 17 18 1 C 0.012143 -0.003968 -0.027682 -0.060873 0.003206 -0.000463 2 C -0.027192 0.013452 -0.058078 -0.078981 -0.023443 0.023016 3 C -0.053792 -0.015855 0.445165 0.071629 -0.042063 -0.053781 4 C 0.498340 0.346813 -0.030960 0.076689 0.028569 -0.013349 5 C -0.074793 0.028861 -0.035425 -0.144421 -0.000749 0.000036 6 C -0.001331 0.000225 0.017302 0.029956 0.000054 0.000449 7 H 0.000169 -0.000299 -0.000045 0.000246 -0.000002 -0.000003 8 H -0.001772 0.000042 -0.000362 0.004829 -0.000000 0.000002 9 O 0.004822 -0.004515 0.002574 0.006452 0.000074 -0.000142 10 H -0.000224 0.000613 -0.000234 -0.001596 -0.000001 -0.000004 11 H -0.000278 0.001920 0.000272 0.000516 -0.000005 0.000014 12 H -0.005215 -0.005793 -0.000144 -0.003504 0.000016 -0.000006 13 H 0.504006 -0.027246 0.006424 -0.001805 -0.000295 -0.000399 14 H -0.027246 0.546282 -0.007410 -0.022972 -0.000251 0.003776 15 H 0.006424 -0.007410 0.603806 0.002153 -0.007272 -0.007104 16 C -0.001805 -0.022972 0.002153 5.454527 0.409684 0.418662 17 H -0.000295 -0.000251 -0.007272 0.409684 0.555747 -0.025201 18 H -0.000399 0.003776 -0.007104 0.418662 -0.025201 0.558774 19 H 0.004260 -0.000298 0.007527 0.433850 -0.031393 -0.032177 20 H 0.001335 -0.000266 0.007484 0.007594 -0.000350 -0.000354 21 H -0.000064 -0.000303 -0.007544 -0.015093 0.004483 -0.000087 22 H -0.000339 -0.000100 0.000386 0.005348 0.000008 -0.000010 23 H -0.000013 0.000119 -0.000017 -0.001682 -0.000019 0.000016 19 20 21 22 23 1 C -0.008378 -0.067856 -0.006957 0.453469 0.432308 2 C -0.016563 0.443122 0.405575 -0.063785 -0.045025 3 C -0.005529 -0.048990 -0.043262 -0.003755 0.006092 4 C -0.028746 -0.000496 0.014203 0.018816 -0.004050 5 C -0.005276 -0.003990 -0.008729 -0.019591 0.010506 6 C 0.000078 0.009914 0.009861 -0.048220 -0.036059 7 H 0.000000 -0.000044 -0.000303 -0.005872 -0.004634 8 H -0.000025 0.000722 -0.000061 0.006159 -0.006123 9 O 0.000083 -0.000139 0.000348 0.004053 -0.001204 10 H 0.000000 -0.000001 -0.000015 -0.000594 0.000035 11 H 0.000007 0.000026 -0.000022 -0.000103 0.000021 12 H 0.000016 -0.000174 0.000125 -0.000247 -0.000176 13 H 0.004260 0.001335 -0.000064 -0.000339 -0.000013 14 H -0.000298 -0.000266 -0.000303 -0.000100 0.000119 15 H 0.007527 0.007484 -0.007544 0.000386 -0.000017 16 C 0.433850 0.007594 -0.015093 0.005348 -0.001682 17 H -0.031393 -0.000350 0.004483 0.000008 -0.000019 18 H -0.032177 -0.000354 -0.000087 -0.000010 0.000016 19 H 0.546400 0.003606 -0.000305 -0.000000 0.000026 20 H 0.003606 0.570843 -0.037966 0.006842 -0.006186 21 H -0.000305 -0.037966 0.582704 -0.006921 -0.004572 22 H -0.000000 0.006842 -0.006921 0.561599 -0.034557 23 H 0.000026 -0.006186 -0.004572 -0.034557 0.570055 Mulliken charges: 1 1 C -0.280572 2 C -0.197355 3 C 0.357611 4 C -0.352286 5 C -0.025842 6 C -0.268178 7 H 0.142091 8 H 0.160901 9 O -0.211360 10 H 0.401363 11 H 0.409645 12 H 0.182416 13 H 0.163258 14 H 0.147175 15 H 0.089183 16 C -0.591206 17 H 0.129202 18 H 0.128336 19 H 0.132837 20 H 0.115322 21 H 0.114903 22 H 0.127414 23 H 0.125140 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028018 2 C 0.032870 3 C 0.446794 4 C -0.041852 5 C 0.156574 6 C 0.034815 9 O 0.599648 16 C -0.200832 Electronic spatial extent (au): = 1059.2937 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2308 Y= -5.0568 Z= -1.1084 Tot= 9.7235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2260 YY= -38.1719 ZZ= -46.0946 XY= -9.5994 XZ= -4.6317 YZ= 3.8204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6048 YY= -0.3410 ZZ= -8.2637 XY= -9.5994 XZ= -4.6317 YZ= 3.8204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.7345 YYY= -30.2822 ZZZ= -2.1967 XYY= 24.0820 XXY= -23.5001 XXZ= -16.6826 XZZ= 11.3144 YZZ= -6.5127 YYZ= -9.3700 XYZ= 8.7082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -645.3622 YYYY= -375.0114 ZZZZ= -168.8417 XXXY= -68.2024 XXXZ= -48.4708 YYYX= -48.4310 YYYZ= 28.2407 ZZZX= -12.8851 ZZZY= 9.8950 XXYY= -169.4468 XXZZ= -141.0857 YYZZ= -92.9769 XXYZ= 18.8497 YYXZ= -15.6352 ZZXY= -16.0131 N-N= 4.243562202468D+02 E-N=-1.652442513524D+03 KE= 3.490100556475D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000672185 -0.001581925 0.001216875 2 6 -0.000765735 0.000854761 0.000357864 3 6 -0.001834360 -0.002214845 -0.000091773 4 6 0.009178579 -0.012427962 -0.002231117 5 6 -0.026089865 0.034553284 0.012562216 6 6 0.001352520 -0.007701114 -0.002719819 7 1 -0.002005594 0.001473611 -0.001019494 8 1 0.004249363 0.000006948 -0.000407120 9 8 0.049335232 0.003705712 -0.027919532 10 1 0.006223432 -0.004915252 0.050981450 11 1 -0.046929376 -0.004509464 -0.021674226 12 1 0.004460521 -0.008890506 -0.002561542 13 1 0.001481213 -0.000016158 -0.005791553 14 1 -0.000786118 0.001038088 0.001089697 15 1 0.000090767 -0.000504337 0.000475936 16 6 0.000989400 0.000897040 0.000456235 17 1 0.000257894 0.000400632 -0.000912904 18 1 -0.000276068 -0.000053674 -0.000151633 19 1 0.000057807 -0.000196202 -0.000252788 20 1 0.000115037 -0.000508858 -0.000159156 21 1 0.000670271 0.000523614 -0.000649416 22 1 -0.000588011 -0.000439066 -0.000241971 23 1 0.001485277 0.000505675 -0.000356229 ------------------------------------------------------------------- Cartesian Forces: Max 0.050981450 RMS 0.012693952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051510177 RMS 0.006596308 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00370 0.00493 0.00519 0.00602 Eigenvalues --- 0.01879 0.01967 0.03494 0.03593 0.03942 Eigenvalues --- 0.03952 0.04320 0.04550 0.04647 0.04796 Eigenvalues --- 0.04818 0.05420 0.05480 0.05520 0.05541 Eigenvalues --- 0.05672 0.06086 0.07019 0.08124 0.08210 Eigenvalues --- 0.08328 0.08442 0.08555 0.09040 0.12132 Eigenvalues --- 0.13916 0.14538 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16126 0.17642 0.20061 Eigenvalues --- 0.27280 0.27637 0.27814 0.29004 0.29216 Eigenvalues --- 0.29396 0.29429 0.32377 0.33876 0.33983 Eigenvalues --- 0.34049 0.34068 0.34109 0.34200 0.34264 Eigenvalues --- 0.34269 0.34304 0.34366 0.34397 0.34399 Eigenvalues --- 0.34413 0.39877 0.39877 RFO step: Lambda=-1.80391626D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02654744 RMS(Int)= 0.00084844 Iteration 2 RMS(Cart)= 0.00103556 RMS(Int)= 0.00041860 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00041860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89649 -0.00009 0.00000 -0.00067 -0.00079 2.89570 R2 2.89717 0.00121 0.00000 0.00248 0.00247 2.89964 R3 2.06820 0.00023 0.00000 0.00063 0.00063 2.06883 R4 2.06717 -0.00124 0.00000 -0.00344 -0.00344 2.06373 R5 2.90266 0.00090 0.00000 0.00112 0.00092 2.90358 R6 2.07540 -0.00051 0.00000 -0.00144 -0.00144 2.07397 R7 2.06886 -0.00098 0.00000 -0.00272 -0.00272 2.06615 R8 2.90328 0.00064 0.00000 0.00354 0.00355 2.90683 R9 2.07215 0.00032 0.00000 0.00090 0.00090 2.07305 R10 2.89116 -0.00084 0.00000 -0.00269 -0.00269 2.88847 R11 2.89468 -0.00734 0.00000 -0.02316 -0.02303 2.87165 R12 2.07359 -0.00255 0.00000 -0.00714 -0.00714 2.06645 R13 2.07146 -0.00041 0.00000 -0.00114 -0.00114 2.07033 R14 2.88513 -0.00266 0.00000 -0.00677 -0.00657 2.87856 R15 2.83459 0.00825 0.00000 0.02414 0.02414 2.85873 R16 2.07247 -0.00491 0.00000 -0.01368 -0.01368 2.05878 R17 2.06662 0.00086 0.00000 0.00237 0.00237 2.06898 R18 2.06994 -0.00203 0.00000 -0.00564 -0.00564 2.06430 R19 1.98421 -0.05131 0.00000 -0.12310 -0.12310 1.86111 R20 1.98421 -0.05151 0.00000 -0.12358 -0.12358 1.86063 R21 2.06638 -0.00079 0.00000 -0.00219 -0.00219 2.06420 R22 2.06666 -0.00030 0.00000 -0.00084 -0.00084 2.06581 R23 2.06879 -0.00027 0.00000 -0.00074 -0.00074 2.06805 A1 1.94495 0.00008 0.00000 0.00090 0.00053 1.94548 A2 1.90919 -0.00075 0.00000 -0.00020 0.00003 1.90923 A3 1.92317 0.00125 0.00000 0.00557 0.00554 1.92871 A4 1.91148 0.00078 0.00000 0.00540 0.00539 1.91687 A5 1.91286 -0.00121 0.00000 -0.00941 -0.00917 1.90368 A6 1.86024 -0.00015 0.00000 -0.00236 -0.00241 1.85784 A7 1.95518 -0.00068 0.00000 -0.00146 -0.00160 1.95358 A8 1.90900 0.00010 0.00000 0.00292 0.00292 1.91192 A9 1.92256 0.00015 0.00000 -0.00387 -0.00380 1.91876 A10 1.90002 0.00059 0.00000 0.00420 0.00413 1.90414 A11 1.91536 -0.00008 0.00000 -0.00266 -0.00252 1.91284 A12 1.85907 -0.00004 0.00000 0.00112 0.00111 1.86018 A13 1.92244 -0.00045 0.00000 0.00162 0.00134 1.92377 A14 1.87832 -0.00006 0.00000 0.00051 0.00062 1.87894 A15 1.95227 0.00103 0.00000 0.00382 0.00386 1.95613 A16 1.88169 0.00061 0.00000 0.00489 0.00490 1.88659 A17 1.94171 -0.00092 0.00000 -0.00943 -0.00925 1.93245 A18 1.88451 -0.00018 0.00000 -0.00106 -0.00113 1.88338 A19 1.98231 0.00074 0.00000 0.00916 0.00888 1.99119 A20 1.90586 0.00246 0.00000 0.01503 0.01494 1.92080 A21 1.92456 -0.00013 0.00000 0.00767 0.00737 1.93193 A22 1.88351 -0.00480 0.00000 -0.04975 -0.04953 1.83399 A23 1.90882 0.00156 0.00000 0.01766 0.01744 1.92626 A24 1.85394 0.00005 0.00000 -0.00173 -0.00172 1.85222 A25 1.94835 0.00442 0.00000 0.03459 0.03331 1.98165 A26 1.94834 -0.00799 0.00000 -0.06698 -0.06687 1.88147 A27 1.90137 0.00268 0.00000 0.03590 0.03271 1.93408 A28 1.87235 0.00116 0.00000 -0.00600 -0.00529 1.86705 A29 1.90191 0.00092 0.00000 0.03965 0.03783 1.93974 A30 1.89014 -0.00123 0.00000 -0.03778 -0.03720 1.85295 A31 1.96587 -0.00071 0.00000 0.00544 0.00526 1.97113 A32 1.93465 -0.00096 0.00000 0.00319 0.00303 1.93768 A33 1.91052 0.00320 0.00000 0.01349 0.01339 1.92391 A34 1.90435 0.00287 0.00000 0.02045 0.02026 1.92460 A35 1.88026 -0.00375 0.00000 -0.03526 -0.03501 1.84525 A36 1.86468 -0.00074 0.00000 -0.00921 -0.00910 1.85558 A37 1.91063 0.00479 0.00000 0.02542 0.02517 1.93581 A38 1.91063 0.00773 0.00000 0.04193 0.04169 1.95232 A39 1.91063 -0.00664 0.00000 -0.04028 -0.04074 1.86989 A40 1.94024 -0.00094 0.00000 -0.00580 -0.00581 1.93444 A41 1.94274 0.00016 0.00000 0.00121 0.00121 1.94395 A42 1.93640 -0.00007 0.00000 -0.00019 -0.00019 1.93621 A43 1.88174 0.00036 0.00000 0.00166 0.00166 1.88339 A44 1.88029 0.00043 0.00000 0.00180 0.00180 1.88209 A45 1.87973 0.00011 0.00000 0.00161 0.00161 1.88134 D1 -0.96668 -0.00086 0.00000 -0.01341 -0.01317 -0.97985 D2 1.14160 -0.00050 0.00000 -0.00708 -0.00702 1.13458 D3 -3.10389 -0.00040 0.00000 -0.00624 -0.00616 -3.11005 D4 1.14949 -0.00034 0.00000 -0.00618 -0.00603 1.14347 D5 -3.02542 0.00003 0.00000 0.00015 0.00013 -3.02529 D6 -0.98772 0.00013 0.00000 0.00099 0.00098 -0.98674 D7 -3.09411 -0.00023 0.00000 -0.00592 -0.00570 -3.09981 D8 -0.98583 0.00013 0.00000 0.00041 0.00045 -0.98539 D9 1.05187 0.00023 0.00000 0.00125 0.00130 1.05317 D10 0.93291 -0.00274 0.00000 -0.02963 -0.02940 0.90351 D11 3.07221 -0.00022 0.00000 0.00322 0.00334 3.07555 D12 -1.15842 0.00027 0.00000 0.00212 0.00228 -1.15614 D13 -1.18192 -0.00237 0.00000 -0.03360 -0.03344 -1.21536 D14 0.95738 0.00014 0.00000 -0.00075 -0.00071 0.95667 D15 3.00994 0.00063 0.00000 -0.00185 -0.00176 3.00817 D16 3.06630 -0.00194 0.00000 -0.02846 -0.02835 3.03795 D17 -1.07758 0.00057 0.00000 0.00439 0.00439 -1.07320 D18 0.97498 0.00106 0.00000 0.00329 0.00333 0.97831 D19 0.95678 0.00040 0.00000 0.01043 0.01028 0.96706 D20 -1.09022 -0.00004 0.00000 0.00340 0.00331 -1.08691 D21 3.12578 -0.00038 0.00000 0.00216 0.00205 3.12783 D22 -1.15669 0.00032 0.00000 0.00485 0.00483 -1.15186 D23 3.07949 -0.00012 0.00000 -0.00218 -0.00214 3.07735 D24 1.01231 -0.00046 0.00000 -0.00342 -0.00339 1.00891 D25 3.09808 0.00008 0.00000 0.00260 0.00256 3.10065 D26 1.05108 -0.00037 0.00000 -0.00444 -0.00441 1.04667 D27 -1.01610 -0.00070 0.00000 -0.00567 -0.00566 -1.02177 D28 -0.93366 0.00220 0.00000 0.03212 0.03206 -0.90161 D29 1.16929 -0.00169 0.00000 -0.01460 -0.01471 1.15458 D30 -3.08311 -0.00027 0.00000 -0.00353 -0.00356 -3.08666 D31 1.11124 0.00224 0.00000 0.03644 0.03640 1.14764 D32 -3.06899 -0.00166 0.00000 -0.01027 -0.01037 -3.07936 D33 -1.03820 -0.00024 0.00000 0.00080 0.00078 -1.03742 D34 -3.10874 0.00186 0.00000 0.03275 0.03271 -3.07603 D35 -1.00579 -0.00203 0.00000 -0.01397 -0.01406 -1.01984 D36 1.02500 -0.00061 0.00000 -0.00290 -0.00291 1.02209 D37 1.01513 0.00028 0.00000 0.00082 0.00093 1.01607 D38 3.11326 0.00021 0.00000 -0.00019 -0.00008 3.11318 D39 -1.07692 0.00041 0.00000 0.00252 0.00263 -1.07428 D40 -3.10986 -0.00023 0.00000 -0.00125 -0.00135 -3.11121 D41 -1.01173 -0.00030 0.00000 -0.00226 -0.00236 -1.01410 D42 1.08127 -0.00010 0.00000 0.00046 0.00035 1.08162 D43 -1.04836 -0.00013 0.00000 -0.00138 -0.00138 -1.04974 D44 1.04977 -0.00020 0.00000 -0.00238 -0.00239 1.04738 D45 -3.14041 -0.00000 0.00000 0.00033 0.00032 -3.14009 D46 0.90875 -0.00324 0.00000 -0.06085 -0.06153 0.84722 D47 -1.18677 -0.00227 0.00000 -0.03090 -0.03100 -1.21777 D48 3.00991 0.00246 0.00000 0.03412 0.03479 3.04469 D49 -1.20677 -0.00343 0.00000 -0.05063 -0.05136 -1.25812 D50 2.98089 -0.00246 0.00000 -0.02068 -0.02083 2.96006 D51 0.89439 0.00227 0.00000 0.04434 0.04496 0.93934 D52 3.06680 -0.00171 0.00000 -0.03094 -0.03151 3.03528 D53 0.97127 -0.00074 0.00000 -0.00099 -0.00099 0.97028 D54 -1.11524 0.00400 0.00000 0.06403 0.06480 -1.05044 D55 -0.89742 0.00380 0.00000 0.05878 0.05935 -0.83807 D56 -3.05365 0.00342 0.00000 0.03598 0.03641 -3.01724 D57 1.21131 0.00482 0.00000 0.05515 0.05574 1.26705 D58 1.24221 -0.00261 0.00000 -0.00697 -0.00699 1.23522 D59 -0.91401 -0.00298 0.00000 -0.02977 -0.02993 -0.94394 D60 -2.93224 -0.00159 0.00000 -0.01059 -0.01060 -2.94284 D61 -2.99826 -0.00295 0.00000 -0.03402 -0.03428 -3.03253 D62 1.12870 -0.00332 0.00000 -0.05682 -0.05721 1.07149 D63 -0.88952 -0.00192 0.00000 -0.03765 -0.03789 -0.92741 D64 3.14159 0.00161 0.00000 0.01737 0.01696 -3.12463 D65 -1.04720 0.00114 0.00000 0.00927 0.00911 -1.03809 D66 1.00195 0.00031 0.00000 0.02011 0.01942 1.02137 D67 3.09635 -0.00016 0.00000 0.01202 0.01157 3.10791 D68 -1.04846 -0.00075 0.00000 -0.00356 -0.00283 -1.05129 D69 1.04593 -0.00121 0.00000 -0.01166 -0.01068 1.03525 Item Value Threshold Converged? Maximum Force 0.051510 0.000450 NO RMS Force 0.006596 0.000300 NO Maximum Displacement 0.202719 0.001800 NO RMS Displacement 0.026972 0.001200 NO Predicted change in Energy=-9.884657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006669 -0.003280 -0.002886 2 6 0 -0.001665 0.002469 1.529433 3 6 0 1.425458 -0.007519 2.098716 4 6 0 2.233038 1.171744 1.530123 5 6 0 2.199817 1.272557 0.014224 6 6 0 0.797145 1.173593 -0.571493 7 1 0 0.844912 1.125069 -1.664232 8 1 0 0.307009 2.118833 -0.327394 9 8 0 2.994343 0.112518 -0.543925 10 1 0 3.015688 0.142219 -1.528104 11 1 0 3.928478 0.124630 -0.232979 12 1 0 2.704260 2.176734 -0.324786 13 1 0 1.817153 2.117900 1.887348 14 1 0 3.268178 1.140141 1.887557 15 1 0 1.906775 -0.938212 1.773787 16 6 0 1.434557 0.017670 3.626995 17 1 0 0.887404 -0.836167 4.032901 18 1 0 2.453964 -0.018609 4.020111 19 1 0 0.962268 0.929267 4.005893 20 1 0 -0.527882 0.893520 1.894980 21 1 0 -0.553289 -0.862608 1.907302 22 1 0 0.412118 -0.948061 -0.364189 23 1 0 -1.029493 0.046711 -0.382316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532338 0.000000 3 C 2.543174 1.536510 0.000000 4 C 2.957547 2.522123 1.538228 0.000000 5 C 2.548849 2.958971 2.565801 1.519611 0.000000 6 C 1.534425 2.534466 2.986606 2.545306 1.523269 7 H 2.181383 3.489473 3.972350 3.483242 2.162113 8 H 2.169576 2.832328 3.414426 2.838473 2.101335 9 O 3.051590 3.645133 3.075607 2.450147 1.512776 10 H 3.388524 4.297963 3.962963 3.320423 2.078962 11 H 3.943943 4.308950 3.423357 2.660732 2.089765 12 H 3.493596 3.935427 3.504234 2.161653 1.089462 13 H 3.376198 2.812694 2.171521 1.093517 2.090366 14 H 3.950419 3.480579 2.181130 1.095570 2.160627 15 H 2.773433 2.141666 1.097012 2.148892 2.840675 16 C 3.905587 2.542191 1.528514 2.523159 3.900318 17 H 4.216710 2.785876 2.171919 3.479416 4.724290 18 H 4.715873 3.497719 2.179382 2.768717 4.216496 19 H 4.228332 2.814422 2.174727 2.793401 4.193185 20 H 2.162824 1.097497 2.160768 2.798787 3.334854 21 H 2.164730 1.093358 2.164083 3.470514 3.965131 22 H 1.094775 2.158826 2.824425 3.376054 2.875796 23 H 1.092078 2.170984 3.490737 3.945532 3.476835 6 7 8 9 10 6 C 0.000000 7 H 1.094858 0.000000 8 H 1.092381 1.750441 0.000000 9 O 2.440148 2.626862 3.360647 0.000000 10 H 2.626932 2.386795 3.561692 0.984859 0.000000 11 H 3.319664 3.543691 4.135311 0.984603 1.584564 12 H 2.168927 2.521366 2.397951 2.095986 2.384158 13 H 2.824541 3.813749 2.680600 3.364286 4.123725 14 H 3.486266 4.299727 3.825228 2.653883 3.567399 15 H 3.345346 4.147850 4.039769 2.767422 3.646849 16 C 4.401108 5.437931 4.617731 4.454043 5.393564 17 H 5.024711 6.025411 5.299155 5.127039 6.034203 18 H 5.024861 6.017375 5.298950 4.597785 5.578897 19 H 4.586875 5.674718 4.541124 5.049480 5.954922 20 H 2.813827 3.821801 2.671587 4.354801 4.983858 21 H 3.480547 4.319917 3.823999 4.420981 5.054630 22 H 2.166249 2.485013 3.068915 2.797323 3.053192 23 H 2.154589 2.513873 2.466362 4.027618 4.205406 11 12 13 14 15 11 H 0.000000 12 H 2.391291 0.000000 13 H 3.595359 2.384105 0.000000 14 H 2.442116 2.507388 1.749711 0.000000 15 H 3.040399 3.839646 3.059534 2.487150 0.000000 16 C 4.596790 4.678704 2.753855 2.765457 2.138008 17 H 5.326255 5.600712 3.767538 3.765153 2.480550 18 H 4.503719 4.874455 3.085268 2.559967 2.488184 19 H 5.235827 4.831717 2.575249 3.138318 3.059717 20 H 4.997854 4.125620 2.645440 3.804070 3.049178 21 H 5.063761 4.983115 3.808257 4.314511 2.464843 22 H 3.678678 3.875539 4.055078 4.193808 2.608647 23 H 4.960832 4.298978 4.188626 4.981755 3.773661 16 17 18 19 20 16 C 0.000000 17 H 1.092325 0.000000 18 H 1.093182 1.767109 0.000000 19 H 1.094363 1.767227 1.767435 0.000000 20 H 2.760101 3.092824 3.773536 2.584140 0.000000 21 H 2.771961 2.567969 3.770924 3.148303 1.756356 22 H 4.231734 4.424118 4.924947 4.787968 3.062493 23 H 4.706056 4.893680 5.614276 4.899223 2.480881 21 22 23 21 H 0.000000 22 H 2.469612 0.000000 23 H 2.509179 1.751611 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.532114 1.667153 -0.337866 2 6 0 -0.939698 1.302233 -0.117270 3 6 0 -1.190158 -0.203536 -0.292745 4 6 0 -0.266584 -1.008195 0.637675 5 6 0 1.202280 -0.634485 0.528143 6 6 0 1.454492 0.866449 0.590871 7 1 0 2.507014 1.083324 0.381402 8 1 0 1.283419 1.152184 1.631248 9 8 0 1.701364 -1.110292 -0.818338 10 1 0 2.657702 -0.904099 -0.931698 11 1 0 1.600036 -2.083983 -0.923704 12 1 0 1.793131 -1.163722 1.274956 13 1 0 -0.530757 -0.820580 1.682085 14 1 0 -0.399169 -2.084050 0.478833 15 1 0 -0.940625 -0.463810 -1.328807 16 6 0 -2.653805 -0.574100 -0.054472 17 1 0 -3.309086 -0.026298 -0.735423 18 1 0 -2.824829 -1.642541 -0.210134 19 1 0 -2.956719 -0.332568 0.969020 20 1 0 -1.244679 1.601602 0.893604 21 1 0 -1.570925 1.862443 -0.812360 22 1 0 0.801060 1.477514 -1.382010 23 1 0 0.691671 2.733806 -0.166319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8292942 1.6710010 1.2710982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 425.6497470232 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.14D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 0.000668 -0.004170 0.005392 Ang= 0.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1253 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1103 717. Error on total polarization charges = 0.01097 SCF Done: E(RB3LYP) = -350.929074665 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000368563 0.000063961 0.000971649 2 6 -0.000139539 0.000308478 0.000088833 3 6 -0.000992738 -0.000023124 -0.000677659 4 6 0.002426694 -0.004591583 -0.001466699 5 6 -0.014576450 0.016557540 0.008755660 6 6 0.002570658 -0.005013998 -0.001166253 7 1 0.000008676 0.001055719 0.000511970 8 1 0.000270052 0.000862252 0.000117437 9 8 0.013570665 -0.005365868 -0.010155838 10 1 0.000030049 -0.002059963 0.006355675 11 1 -0.005765336 -0.001368478 -0.001492859 12 1 0.002236760 -0.002812992 -0.001831336 13 1 -0.000167735 0.000716471 0.000620172 14 1 -0.000496848 0.000822852 -0.000456467 15 1 0.000119299 0.000234847 0.000180612 16 6 0.000204364 0.000560477 0.000509222 17 1 0.000018021 -0.000066378 -0.000076540 18 1 -0.000090795 -0.000065524 -0.000101502 19 1 0.000020660 -0.000124358 -0.000088898 20 1 0.000157926 -0.000192681 -0.000060152 21 1 0.000136293 -0.000071949 -0.000101570 22 1 -0.000087321 0.000258651 -0.000314861 23 1 0.000178082 0.000315650 -0.000120598 ------------------------------------------------------------------- Cartesian Forces: Max 0.016557540 RMS 0.003897183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012825359 RMS 0.001452566 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-9.88D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0191D-01 Trust test= 1.11D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00370 0.00481 0.00513 0.00589 Eigenvalues --- 0.01865 0.01934 0.03478 0.03530 0.03628 Eigenvalues --- 0.03940 0.04011 0.04563 0.04736 0.04793 Eigenvalues --- 0.04813 0.05475 0.05488 0.05545 0.05665 Eigenvalues --- 0.05915 0.06090 0.07081 0.08130 0.08194 Eigenvalues --- 0.08366 0.08535 0.08705 0.09197 0.12160 Eigenvalues --- 0.14045 0.14587 0.15755 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16195 0.17598 0.19929 Eigenvalues --- 0.27015 0.27604 0.27840 0.28531 0.29013 Eigenvalues --- 0.29346 0.29432 0.29846 0.33875 0.33985 Eigenvalues --- 0.34064 0.34072 0.34106 0.34207 0.34266 Eigenvalues --- 0.34269 0.34304 0.34367 0.34396 0.34400 Eigenvalues --- 0.34414 0.39862 0.40902 RFO step: Lambda=-9.91854526D-04 EMin= 3.69149222D-03 Quartic linear search produced a step of 0.16134. Iteration 1 RMS(Cart)= 0.01128841 RMS(Int)= 0.00026920 Iteration 2 RMS(Cart)= 0.00021645 RMS(Int)= 0.00017772 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89570 -0.00015 -0.00013 -0.00002 -0.00020 2.89550 R2 2.89964 -0.00053 0.00040 -0.00245 -0.00206 2.89759 R3 2.06883 -0.00016 0.00010 -0.00062 -0.00052 2.06831 R4 2.06373 -0.00011 -0.00056 0.00010 -0.00045 2.06328 R5 2.90358 -0.00032 0.00015 -0.00079 -0.00071 2.90287 R6 2.07397 -0.00025 -0.00023 -0.00065 -0.00088 2.07309 R7 2.06615 -0.00005 -0.00044 0.00020 -0.00024 2.06591 R8 2.90683 -0.00026 0.00057 -0.00158 -0.00100 2.90583 R9 2.07305 -0.00020 0.00015 -0.00081 -0.00066 2.07239 R10 2.88847 0.00025 -0.00043 0.00136 0.00092 2.88940 R11 2.87165 -0.00128 -0.00372 -0.00232 -0.00598 2.86567 R12 2.06645 0.00088 -0.00115 0.00398 0.00283 2.06928 R13 2.07033 -0.00064 -0.00018 -0.00202 -0.00220 2.06813 R14 2.87856 -0.00268 -0.00106 -0.01011 -0.01110 2.86746 R15 2.85873 0.01283 0.00390 0.04255 0.04644 2.90517 R16 2.05878 -0.00073 -0.00221 -0.00062 -0.00282 2.05596 R17 2.06898 -0.00056 0.00038 -0.00220 -0.00182 2.06716 R18 2.06430 0.00065 -0.00091 0.00298 0.00207 2.06637 R19 1.86111 -0.00641 -0.01986 -0.00230 -0.02216 1.83896 R20 1.86063 -0.00596 -0.01994 -0.00092 -0.02086 1.83977 R21 2.06420 0.00001 -0.00035 0.00034 -0.00001 2.06419 R22 2.06581 -0.00012 -0.00014 -0.00029 -0.00042 2.06539 R23 2.06805 -0.00014 -0.00012 -0.00038 -0.00050 2.06754 A1 1.94548 0.00028 0.00009 0.00257 0.00256 1.94804 A2 1.90923 0.00003 0.00001 0.00232 0.00240 1.91163 A3 1.92871 0.00019 0.00089 0.00048 0.00136 1.93007 A4 1.91687 -0.00021 0.00087 -0.00312 -0.00226 1.91462 A5 1.90368 -0.00035 -0.00148 -0.00285 -0.00427 1.89941 A6 1.85784 0.00005 -0.00039 0.00045 0.00003 1.85787 A7 1.95358 -0.00068 -0.00026 0.00026 -0.00003 1.95355 A8 1.91192 0.00028 0.00047 0.00008 0.00054 1.91247 A9 1.91876 0.00013 -0.00061 -0.00002 -0.00061 1.91815 A10 1.90414 0.00019 0.00067 -0.00070 -0.00006 1.90409 A11 1.91284 0.00018 -0.00041 -0.00036 -0.00074 1.91210 A12 1.86018 -0.00005 0.00018 0.00077 0.00094 1.86113 A13 1.92377 -0.00005 0.00022 0.00098 0.00113 1.92491 A14 1.87894 -0.00009 0.00010 0.00078 0.00091 1.87985 A15 1.95613 0.00036 0.00062 0.00097 0.00159 1.95772 A16 1.88659 0.00007 0.00079 -0.00216 -0.00137 1.88522 A17 1.93245 -0.00030 -0.00149 -0.00106 -0.00250 1.92995 A18 1.88338 0.00001 -0.00018 0.00041 0.00020 1.88358 A19 1.99119 0.00013 0.00143 0.00009 0.00151 1.99271 A20 1.92080 -0.00028 0.00241 -0.00553 -0.00314 1.91766 A21 1.93193 0.00055 0.00119 0.00465 0.00579 1.93772 A22 1.83399 0.00001 -0.00799 0.01082 0.00287 1.83686 A23 1.92626 -0.00025 0.00281 -0.00580 -0.00306 1.92320 A24 1.85222 -0.00022 -0.00028 -0.00446 -0.00472 1.84750 A25 1.98165 0.00088 0.00537 0.00480 0.00981 1.99146 A26 1.88147 -0.00130 -0.01079 -0.00422 -0.01495 1.86653 A27 1.93408 0.00087 0.00528 0.01285 0.01717 1.95125 A28 1.86705 -0.00007 -0.00085 -0.00617 -0.00685 1.86020 A29 1.93974 0.00038 0.00610 0.00763 0.01302 1.95276 A30 1.85295 -0.00099 -0.00600 -0.01783 -0.02357 1.82937 A31 1.97113 0.00027 0.00085 0.00126 0.00211 1.97324 A32 1.93768 0.00035 0.00049 0.00739 0.00783 1.94552 A33 1.92391 0.00030 0.00216 -0.00077 0.00135 1.92526 A34 1.92460 0.00001 0.00327 -0.00208 0.00108 1.92569 A35 1.84525 -0.00079 -0.00565 -0.00364 -0.00924 1.83602 A36 1.85558 -0.00021 -0.00147 -0.00301 -0.00447 1.85111 A37 1.93581 0.00264 0.00406 0.02527 0.02875 1.96456 A38 1.95232 0.00118 0.00673 0.01176 0.01791 1.97023 A39 1.86989 -0.00081 -0.00657 0.02031 0.01273 1.88263 A40 1.93444 -0.00012 -0.00094 -0.00004 -0.00097 1.93346 A41 1.94395 -0.00006 0.00020 -0.00075 -0.00056 1.94340 A42 1.93621 -0.00001 -0.00003 0.00021 0.00018 1.93639 A43 1.88339 0.00005 0.00027 -0.00036 -0.00010 1.88330 A44 1.88209 0.00007 0.00029 0.00036 0.00065 1.88275 A45 1.88134 0.00008 0.00026 0.00061 0.00087 1.88221 D1 -0.97985 -0.00006 -0.00213 0.00540 0.00333 -0.97652 D2 1.13458 -0.00008 -0.00113 0.00473 0.00361 1.13819 D3 -3.11005 0.00009 -0.00099 0.00570 0.00472 -3.10534 D4 1.14347 -0.00013 -0.00097 0.00473 0.00380 1.14727 D5 -3.02529 -0.00015 0.00002 0.00407 0.00408 -3.02121 D6 -0.98674 0.00002 0.00016 0.00503 0.00519 -0.98155 D7 -3.09981 0.00006 -0.00092 0.00694 0.00608 -3.09373 D8 -0.98539 0.00004 0.00007 0.00628 0.00636 -0.97902 D9 1.05317 0.00021 0.00021 0.00724 0.00747 1.06064 D10 0.90351 -0.00055 -0.00474 -0.00637 -0.01104 0.89247 D11 3.07555 -0.00006 0.00054 -0.00243 -0.00183 3.07372 D12 -1.15614 0.00007 0.00037 -0.00207 -0.00166 -1.15780 D13 -1.21536 -0.00063 -0.00540 -0.00888 -0.01423 -1.22959 D14 0.95667 -0.00014 -0.00011 -0.00493 -0.00502 0.95166 D15 3.00817 -0.00000 -0.00028 -0.00458 -0.00484 3.00333 D16 3.03795 -0.00037 -0.00457 -0.00602 -0.01057 3.02738 D17 -1.07320 0.00012 0.00071 -0.00208 -0.00136 -1.07456 D18 0.97831 0.00025 0.00054 -0.00172 -0.00119 0.97712 D19 0.96706 0.00014 0.00166 -0.00431 -0.00271 0.96436 D20 -1.08691 0.00014 0.00053 -0.00272 -0.00222 -1.08913 D21 3.12783 -0.00002 0.00033 -0.00427 -0.00398 3.12386 D22 -1.15186 0.00011 0.00078 -0.00410 -0.00333 -1.15519 D23 3.07735 0.00011 -0.00035 -0.00251 -0.00284 3.07451 D24 1.00891 -0.00005 -0.00055 -0.00406 -0.00460 1.00431 D25 3.10065 -0.00003 0.00041 -0.00442 -0.00402 3.09663 D26 1.04667 -0.00004 -0.00071 -0.00282 -0.00353 1.04314 D27 -1.02177 -0.00020 -0.00091 -0.00438 -0.00529 -1.02705 D28 -0.90161 0.00037 0.00517 0.00466 0.00980 -0.89181 D29 1.15458 0.00027 -0.00237 0.01464 0.01224 1.16682 D30 -3.08666 0.00017 -0.00057 0.00860 0.00800 -3.07866 D31 1.14764 0.00028 0.00587 0.00488 0.01072 1.15836 D32 -3.07936 0.00018 -0.00167 0.01486 0.01317 -3.06619 D33 -1.03742 0.00007 0.00013 0.00882 0.00893 -1.02849 D34 -3.07603 0.00016 0.00528 0.00347 0.00873 -3.06731 D35 -1.01984 0.00006 -0.00227 0.01345 0.01117 -1.00868 D36 1.02209 -0.00005 -0.00047 0.00741 0.00693 1.02902 D37 1.01607 0.00007 0.00015 0.00209 0.00227 1.01833 D38 3.11318 0.00001 -0.00001 0.00110 0.00112 3.11430 D39 -1.07428 0.00006 0.00042 0.00152 0.00197 -1.07231 D40 -3.11121 0.00004 -0.00022 0.00328 0.00304 -3.10818 D41 -1.01410 -0.00002 -0.00038 0.00229 0.00189 -1.01221 D42 1.08162 0.00004 0.00006 0.00271 0.00274 1.08436 D43 -1.04974 -0.00004 -0.00022 0.00031 0.00008 -1.04966 D44 1.04738 -0.00010 -0.00039 -0.00068 -0.00107 1.04631 D45 -3.14009 -0.00004 0.00005 -0.00026 -0.00021 -3.14031 D46 0.84722 -0.00106 -0.00993 -0.00450 -0.01462 0.83261 D47 -1.21777 -0.00063 -0.00500 0.00311 -0.00193 -1.21970 D48 3.04469 0.00085 0.00561 0.01997 0.02582 3.07051 D49 -1.25812 -0.00079 -0.00829 -0.00506 -0.01356 -1.27168 D50 2.96006 -0.00036 -0.00336 0.00255 -0.00087 2.95919 D51 0.93934 0.00111 0.00725 0.01941 0.02688 0.96622 D52 3.03528 -0.00043 -0.00508 -0.00290 -0.00817 3.02711 D53 0.97028 -0.00000 -0.00016 0.00471 0.00451 0.97480 D54 -1.05044 0.00147 0.01046 0.02157 0.03227 -1.01817 D55 -0.83807 0.00124 0.00958 0.00574 0.01547 -0.82260 D56 -3.01724 0.00057 0.00587 -0.00332 0.00269 -3.01455 D57 1.26705 0.00124 0.00899 0.00313 0.01228 1.27933 D58 1.23522 0.00010 -0.00113 -0.00076 -0.00188 1.23334 D59 -0.94394 -0.00057 -0.00483 -0.00982 -0.01467 -0.95861 D60 -2.94284 0.00010 -0.00171 -0.00337 -0.00507 -2.94791 D61 -3.03253 -0.00093 -0.00553 -0.02158 -0.02720 -3.05974 D62 1.07149 -0.00160 -0.00923 -0.03064 -0.03999 1.03150 D63 -0.92741 -0.00093 -0.00611 -0.02419 -0.03039 -0.95780 D64 -3.12463 -0.00058 0.00274 -0.03024 -0.02782 3.13073 D65 -1.03809 0.00097 0.00147 0.02045 0.02211 -1.01598 D66 1.02137 -0.00086 0.00313 -0.03005 -0.02729 0.99408 D67 3.10791 0.00070 0.00187 0.02065 0.02264 3.13056 D68 -1.05129 -0.00076 -0.00046 -0.02677 -0.02728 -1.07857 D69 1.03525 0.00080 -0.00172 0.02393 0.02265 1.05790 Item Value Threshold Converged? Maximum Force 0.012825 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.078458 0.001800 NO RMS Displacement 0.011259 0.001200 NO Predicted change in Energy=-8.602934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005450 -0.000372 -0.004807 2 6 0 -0.000575 -0.001455 1.527418 3 6 0 1.426214 -0.005587 2.096593 4 6 0 2.229151 1.177816 1.531469 5 6 0 2.186950 1.291508 0.019880 6 6 0 0.793999 1.179056 -0.571333 7 1 0 0.846566 1.139453 -1.663248 8 1 0 0.301458 2.124055 -0.326249 9 8 0 2.998124 0.112139 -0.540952 10 1 0 3.016446 0.100701 -1.513846 11 1 0 3.918839 0.101487 -0.224724 12 1 0 2.706857 2.179619 -0.333148 13 1 0 1.813948 2.120564 1.902810 14 1 0 3.266414 1.150339 1.879397 15 1 0 1.912930 -0.932478 1.770023 16 6 0 1.437595 0.018428 3.625365 17 1 0 0.896581 -0.839694 4.030450 18 1 0 2.457815 -0.012562 4.016197 19 1 0 0.960273 0.926416 4.005854 20 1 0 -0.531971 0.884138 1.897310 21 1 0 -0.545971 -0.872302 1.900686 22 1 0 0.414864 -0.941620 -0.372671 23 1 0 -1.027491 0.051472 -0.385407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532233 0.000000 3 C 2.542749 1.536133 0.000000 4 C 2.956639 2.522375 1.537699 0.000000 5 C 2.544834 2.954605 2.563965 1.516446 0.000000 6 C 1.533336 2.535687 2.986789 2.545867 1.517397 7 H 2.185305 3.492802 3.972847 3.481268 2.157005 8 H 2.170417 2.836388 3.416228 2.839451 2.089981 9 O 3.053124 3.644620 3.072687 2.453959 1.537351 10 H 3.379241 4.285106 3.946569 3.324749 2.111492 11 H 3.931765 4.294462 3.407808 2.664159 2.115519 12 H 3.495251 3.943219 3.509817 2.169932 1.087967 13 H 3.383427 2.817158 2.169887 1.095016 2.090906 14 H 3.947081 3.481915 2.183958 1.094405 2.154756 15 H 2.774711 2.141766 1.096662 2.147149 2.843274 16 C 3.906517 2.543641 1.529002 2.520941 3.896381 17 H 4.219173 2.787956 2.171646 3.477211 4.721414 18 H 4.715537 3.498260 2.179249 2.764627 4.212424 19 H 4.228115 2.815461 2.175088 2.792102 4.186409 20 H 2.162783 1.097031 2.160049 2.800693 3.329148 21 H 2.164100 1.093234 2.163120 3.469958 3.960854 22 H 1.094502 2.160286 2.827765 3.377780 2.877716 23 H 1.091839 2.171695 3.490595 3.943195 3.469090 6 7 8 9 10 6 C 0.000000 7 H 1.093896 0.000000 8 H 1.093475 1.747613 0.000000 9 O 2.448960 2.635171 3.371337 0.000000 10 H 2.643946 2.410332 3.588245 0.973134 0.000000 11 H 3.323540 3.547617 4.145664 0.973565 1.573579 12 H 2.171839 2.512329 2.406050 2.098213 2.410767 13 H 2.836921 3.822980 2.693759 3.377576 4.147214 14 H 3.481342 4.290235 3.821512 2.647249 3.560663 15 H 3.345524 4.149383 4.041484 2.758528 3.615108 16 C 4.401539 5.438330 4.619493 4.449969 5.376898 17 H 5.026160 6.028077 5.302716 5.120565 6.009775 18 H 5.023313 6.014927 5.298286 4.590761 5.559341 19 H 4.587169 5.674243 4.542630 5.048696 5.947835 20 H 2.817689 3.826633 2.678845 4.359206 4.984076 21 H 3.480584 4.322955 3.828254 4.414899 5.029570 22 H 2.163441 2.486527 3.068123 2.794988 3.026044 23 H 2.150312 2.515685 2.462765 4.029076 4.198717 11 12 13 14 15 11 H 0.000000 12 H 2.408172 0.000000 13 H 3.610213 2.408377 0.000000 14 H 2.439892 2.503573 1.746866 0.000000 15 H 3.011938 3.839114 3.057531 2.486365 0.000000 16 C 4.581119 4.685253 2.743686 2.770235 2.138331 17 H 5.303430 5.606633 3.759194 3.768736 2.480142 18 H 4.486982 4.876933 3.071025 2.563608 2.487658 19 H 5.227945 4.842314 2.564672 3.144876 3.059735 20 H 4.992522 4.140437 2.651814 3.807743 3.048579 21 H 5.039857 4.988499 3.811360 4.315763 2.463105 22 H 3.658934 3.872587 4.063523 4.192784 2.614464 23 H 4.949192 4.298500 4.194146 4.977396 3.776256 16 17 18 19 20 16 C 0.000000 17 H 1.092321 0.000000 18 H 1.092959 1.766863 0.000000 19 H 1.094098 1.767429 1.767602 0.000000 20 H 2.759495 3.092352 3.772608 2.583513 0.000000 21 H 2.775329 2.572530 3.773230 3.152124 1.756498 22 H 4.236975 4.430565 4.929397 4.791504 3.063119 23 H 4.707869 4.898573 5.614764 4.898970 2.479853 21 22 23 21 H 0.000000 22 H 2.469040 0.000000 23 H 2.512258 1.751223 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.539607 1.663833 -0.339936 2 6 0 -0.934269 1.304799 -0.124248 3 6 0 -1.188565 -0.200769 -0.292482 4 6 0 -0.270176 -1.004454 0.643023 5 6 0 1.196021 -0.629552 0.546453 6 6 0 1.457924 0.864374 0.592093 7 1 0 2.512688 1.071739 0.389403 8 1 0 1.287286 1.153623 1.632720 9 8 0 1.694888 -1.120822 -0.822208 10 1 0 2.633010 -0.911834 -0.974658 11 1 0 1.578526 -2.079474 -0.945806 12 1 0 1.799783 -1.169498 1.272816 13 1 0 -0.546779 -0.818609 1.686101 14 1 0 -0.395982 -2.080424 0.487508 15 1 0 -0.937505 -0.468017 -1.326027 16 6 0 -2.653345 -0.568685 -0.053935 17 1 0 -3.306269 -0.024527 -0.740045 18 1 0 -2.824579 -1.637685 -0.203854 19 1 0 -2.957699 -0.320389 0.967225 20 1 0 -1.243528 1.610683 0.882861 21 1 0 -1.559721 1.862269 -0.826528 22 1 0 0.814182 1.472056 -1.381936 23 1 0 0.704299 2.729385 -0.167921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8200471 1.6710438 1.2732402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 425.5216794617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 8.01D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001061 0.000010 0.001596 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6885675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1504 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1497 488. Error on total polarization charges = 0.01090 SCF Done: E(RB3LYP) = -350.930063452 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000003718 0.000026979 0.000234314 2 6 0.000105531 0.000235496 -0.000062559 3 6 -0.000375162 -0.000122480 -0.000343621 4 6 0.001711058 -0.002413838 -0.001032358 5 6 -0.008066483 0.009806105 0.004766147 6 6 0.001875563 -0.002749003 -0.000656648 7 1 -0.000110913 0.000521402 0.000123750 8 1 -0.000077351 0.000454140 0.000088010 9 8 0.001482869 -0.005187618 -0.000591994 10 1 -0.000311934 -0.000124479 -0.003088158 11 1 0.002644624 0.000049122 0.001426698 12 1 0.001384288 -0.001306137 -0.000928566 13 1 -0.000026225 0.000309512 -0.000137765 14 1 -0.000057305 0.000377853 0.000063961 15 1 0.000027063 0.000026243 0.000193639 16 6 -0.000023600 0.000146016 0.000140346 17 1 -0.000004298 -0.000024007 0.000000103 18 1 0.000003202 -0.000030956 -0.000043767 19 1 -0.000026670 -0.000018385 -0.000035871 20 1 -0.000013141 -0.000014922 -0.000026240 21 1 0.000042641 -0.000037967 -0.000068088 22 1 -0.000096201 0.000043065 -0.000098607 23 1 -0.000083837 0.000033856 0.000077274 ------------------------------------------------------------------- Cartesian Forces: Max 0.009806105 RMS 0.001938220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006878457 RMS 0.000748313 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.89D-04 DEPred=-8.60D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1033D-01 Trust test= 1.15D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00370 0.00477 0.00510 0.00584 Eigenvalues --- 0.01827 0.01891 0.03022 0.03466 0.03527 Eigenvalues --- 0.03587 0.03934 0.04565 0.04755 0.04794 Eigenvalues --- 0.04813 0.05467 0.05493 0.05550 0.05675 Eigenvalues --- 0.06056 0.06119 0.07130 0.08161 0.08192 Eigenvalues --- 0.08363 0.08550 0.08740 0.09250 0.12174 Eigenvalues --- 0.14043 0.14567 0.15804 0.16000 0.16000 Eigenvalues --- 0.16001 0.16127 0.16313 0.17595 0.19795 Eigenvalues --- 0.22521 0.27385 0.27700 0.27905 0.29021 Eigenvalues --- 0.29336 0.29433 0.29548 0.33876 0.34003 Eigenvalues --- 0.34062 0.34070 0.34116 0.34204 0.34265 Eigenvalues --- 0.34269 0.34305 0.34367 0.34397 0.34404 Eigenvalues --- 0.34414 0.39882 0.54020 RFO step: Lambda=-4.36594265D-04 EMin= 3.68774095D-03 Quartic linear search produced a step of 0.44737. Iteration 1 RMS(Cart)= 0.00678977 RMS(Int)= 0.00017851 Iteration 2 RMS(Cart)= 0.00014046 RMS(Int)= 0.00014781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89550 -0.00016 -0.00009 -0.00080 -0.00096 2.89455 R2 2.89759 -0.00008 -0.00092 -0.00017 -0.00108 2.89650 R3 2.06831 -0.00005 -0.00023 -0.00006 -0.00029 2.06802 R4 2.06328 0.00006 -0.00020 0.00023 0.00003 2.06331 R5 2.90287 -0.00002 -0.00032 -0.00005 -0.00046 2.90241 R6 2.07309 -0.00001 -0.00039 0.00011 -0.00029 2.07280 R7 2.06591 -0.00002 -0.00011 -0.00008 -0.00019 2.06572 R8 2.90583 0.00010 -0.00045 0.00105 0.00060 2.90643 R9 2.07239 -0.00007 -0.00030 -0.00010 -0.00040 2.07199 R10 2.88940 0.00006 0.00041 0.00001 0.00042 2.88982 R11 2.86567 -0.00103 -0.00268 -0.00406 -0.00667 2.85900 R12 2.06928 0.00023 0.00127 0.00013 0.00139 2.07067 R13 2.06813 -0.00004 -0.00098 0.00028 -0.00070 2.06742 R14 2.86746 -0.00121 -0.00496 -0.00332 -0.00820 2.85927 R15 2.90517 0.00688 0.02078 0.02004 0.04082 2.94599 R16 2.05596 -0.00010 -0.00126 -0.00017 -0.00143 2.05453 R17 2.06716 -0.00015 -0.00081 -0.00015 -0.00096 2.06620 R18 2.06637 0.00045 0.00092 0.00124 0.00216 2.06853 R19 1.83896 0.00309 -0.00991 0.01224 0.00233 1.84129 R20 1.83977 0.00296 -0.00933 0.01151 0.00218 1.84195 R21 2.06419 0.00002 -0.00000 0.00003 0.00003 2.06422 R22 2.06539 -0.00001 -0.00019 0.00003 -0.00016 2.06524 R23 2.06754 -0.00002 -0.00022 0.00001 -0.00022 2.06733 A1 1.94804 -0.00005 0.00115 -0.00120 -0.00015 1.94788 A2 1.91163 -0.00004 0.00107 0.00133 0.00248 1.91411 A3 1.93007 0.00008 0.00061 -0.00169 -0.00110 1.92897 A4 1.91462 0.00004 -0.00101 0.00147 0.00046 1.91507 A5 1.89941 0.00001 -0.00191 0.00032 -0.00154 1.89787 A6 1.85787 -0.00002 0.00002 -0.00016 -0.00016 1.85771 A7 1.95355 -0.00021 -0.00001 0.00179 0.00175 1.95531 A8 1.91247 0.00010 0.00024 -0.00014 0.00008 1.91255 A9 1.91815 -0.00002 -0.00027 -0.00142 -0.00167 1.91648 A10 1.90409 0.00012 -0.00003 0.00056 0.00052 1.90461 A11 1.91210 0.00004 -0.00033 -0.00083 -0.00113 1.91097 A12 1.86113 -0.00001 0.00042 -0.00002 0.00039 1.86152 A13 1.92491 -0.00004 0.00051 0.00112 0.00157 1.92648 A14 1.87985 -0.00002 0.00041 0.00112 0.00157 1.88142 A15 1.95772 0.00010 0.00071 -0.00135 -0.00065 1.95707 A16 1.88522 0.00009 -0.00061 0.00144 0.00081 1.88604 A17 1.92995 -0.00008 -0.00112 -0.00105 -0.00212 1.92784 A18 1.88358 -0.00004 0.00009 -0.00117 -0.00109 1.88249 A19 1.99271 -0.00000 0.00068 0.00143 0.00212 1.99483 A20 1.91766 0.00007 -0.00140 -0.00017 -0.00158 1.91608 A21 1.93772 0.00018 0.00259 0.00335 0.00591 1.94363 A22 1.83686 -0.00035 0.00128 -0.00720 -0.00589 1.83097 A23 1.92320 0.00016 -0.00137 0.00359 0.00214 1.92534 A24 1.84750 -0.00009 -0.00211 -0.00185 -0.00395 1.84355 A25 1.99146 0.00066 0.00439 0.01017 0.01415 2.00561 A26 1.86653 -0.00083 -0.00669 -0.01451 -0.02111 1.84542 A27 1.95125 0.00032 0.00768 0.01060 0.01734 1.96859 A28 1.86020 -0.00016 -0.00307 -0.00805 -0.01097 1.84923 A29 1.95276 0.00023 0.00583 0.01165 0.01664 1.96940 A30 1.82937 -0.00040 -0.01055 -0.01486 -0.02509 1.80429 A31 1.97324 0.00018 0.00095 0.00301 0.00400 1.97724 A32 1.94552 0.00007 0.00350 0.00365 0.00710 1.95261 A33 1.92526 0.00007 0.00061 -0.00273 -0.00215 1.92311 A34 1.92569 0.00013 0.00048 0.00292 0.00325 1.92893 A35 1.83602 -0.00038 -0.00413 -0.00446 -0.00857 1.82744 A36 1.85111 -0.00011 -0.00200 -0.00333 -0.00531 1.84581 A37 1.96456 -0.00002 0.01286 -0.00426 0.00831 1.97287 A38 1.97023 -0.00039 0.00801 -0.00488 0.00284 1.97307 A39 1.88263 0.00040 0.00570 0.00333 0.00852 1.89114 A40 1.93346 -0.00000 -0.00044 -0.00001 -0.00044 1.93302 A41 1.94340 -0.00006 -0.00025 -0.00037 -0.00062 1.94277 A42 1.93639 -0.00002 0.00008 -0.00014 -0.00006 1.93632 A43 1.88330 0.00002 -0.00004 -0.00000 -0.00005 1.88325 A44 1.88275 0.00001 0.00029 0.00006 0.00036 1.88310 A45 1.88221 0.00006 0.00039 0.00050 0.00089 1.88310 D1 -0.97652 -0.00007 0.00149 -0.00192 -0.00038 -0.97690 D2 1.13819 0.00001 0.00161 -0.00013 0.00149 1.13968 D3 -3.10534 0.00004 0.00211 -0.00107 0.00104 -3.10429 D4 1.14727 -0.00009 0.00170 0.00006 0.00180 1.14907 D5 -3.02121 -0.00001 0.00183 0.00185 0.00367 -3.01754 D6 -0.98155 0.00002 0.00232 0.00090 0.00322 -0.97832 D7 -3.09373 -0.00009 0.00272 -0.00033 0.00245 -3.09128 D8 -0.97902 -0.00002 0.00285 0.00146 0.00432 -0.97470 D9 1.06064 0.00002 0.00334 0.00052 0.00387 1.06451 D10 0.89247 -0.00041 -0.00494 -0.00983 -0.01469 0.87778 D11 3.07372 -0.00004 -0.00082 -0.00069 -0.00143 3.07228 D12 -1.15780 -0.00009 -0.00074 -0.00429 -0.00499 -1.16279 D13 -1.22959 -0.00034 -0.00636 -0.01172 -0.01804 -1.24763 D14 0.95166 0.00003 -0.00224 -0.00259 -0.00478 0.94687 D15 3.00333 -0.00002 -0.00217 -0.00618 -0.00834 2.99499 D16 3.02738 -0.00035 -0.00473 -0.01253 -0.01723 3.01015 D17 -1.07456 0.00003 -0.00061 -0.00339 -0.00397 -1.07853 D18 0.97712 -0.00002 -0.00053 -0.00699 -0.00753 0.96959 D19 0.96436 0.00015 -0.00121 0.00157 0.00030 0.96466 D20 -1.08913 0.00008 -0.00099 -0.00143 -0.00247 -1.09160 D21 3.12386 0.00008 -0.00178 0.00008 -0.00175 3.12211 D22 -1.15519 0.00008 -0.00149 0.00021 -0.00130 -1.15649 D23 3.07451 0.00001 -0.00127 -0.00280 -0.00407 3.07044 D24 1.00431 0.00001 -0.00206 -0.00129 -0.00335 1.00096 D25 3.09663 0.00001 -0.00180 0.00039 -0.00143 3.09520 D26 1.04314 -0.00006 -0.00158 -0.00262 -0.00420 1.03894 D27 -1.02705 -0.00006 -0.00237 -0.00111 -0.00348 -1.03053 D28 -0.89181 0.00037 0.00438 0.01266 0.01698 -0.87483 D29 1.16682 -0.00003 0.00548 0.00430 0.00975 1.17658 D30 -3.07866 0.00000 0.00358 0.00393 0.00747 -3.07119 D31 1.15836 0.00037 0.00480 0.01547 0.02022 1.17859 D32 -3.06619 -0.00003 0.00589 0.00711 0.01300 -3.05319 D33 -1.02849 0.00001 0.00399 0.00675 0.01072 -1.01777 D34 -3.06731 0.00033 0.00390 0.01433 0.01819 -3.04912 D35 -1.00868 -0.00007 0.00500 0.00597 0.01097 -0.99771 D36 1.02902 -0.00003 0.00310 0.00560 0.00869 1.03771 D37 1.01833 0.00002 0.00101 0.00055 0.00159 1.01993 D38 3.11430 0.00000 0.00050 0.00029 0.00082 3.11512 D39 -1.07231 0.00002 0.00088 0.00057 0.00148 -1.07083 D40 -3.10818 -0.00002 0.00136 0.00027 0.00161 -3.10657 D41 -1.01221 -0.00004 0.00085 0.00001 0.00083 -1.01137 D42 1.08436 -0.00002 0.00123 0.00029 0.00149 1.08586 D43 -1.04966 0.00002 0.00004 0.00072 0.00075 -1.04891 D44 1.04631 -0.00000 -0.00048 0.00046 -0.00003 1.04628 D45 -3.14031 0.00002 -0.00010 0.00074 0.00063 -3.13967 D46 0.83261 -0.00073 -0.00654 -0.02060 -0.02730 0.80531 D47 -1.21970 -0.00035 -0.00086 -0.00686 -0.00775 -1.22746 D48 3.07051 0.00044 0.01155 0.01377 0.02556 3.09608 D49 -1.27168 -0.00057 -0.00607 -0.01630 -0.02256 -1.29425 D50 2.95919 -0.00019 -0.00039 -0.00257 -0.00301 2.95618 D51 0.96622 0.00060 0.01203 0.01806 0.03030 0.99653 D52 3.02711 -0.00035 -0.00366 -0.01206 -0.01590 3.01121 D53 0.97480 0.00003 0.00202 0.00168 0.00365 0.97844 D54 -1.01817 0.00082 0.01443 0.02231 0.03696 -0.98121 D55 -0.82260 0.00070 0.00692 0.01795 0.02504 -0.79756 D56 -3.01455 0.00037 0.00120 0.00853 0.00989 -3.00466 D57 1.27933 0.00064 0.00550 0.01340 0.01906 1.29839 D58 1.23334 -0.00006 -0.00084 0.00050 -0.00032 1.23302 D59 -0.95861 -0.00039 -0.00656 -0.00892 -0.01547 -0.97408 D60 -2.94791 -0.00012 -0.00227 -0.00405 -0.00630 -2.95421 D61 -3.05974 -0.00052 -0.01217 -0.01591 -0.02821 -3.08795 D62 1.03150 -0.00085 -0.01789 -0.02534 -0.04336 0.98814 D63 -0.95780 -0.00058 -0.01360 -0.02047 -0.03419 -0.99199 D64 3.13073 0.00005 -0.01245 -0.00215 -0.01474 3.11600 D65 -1.01598 0.00026 0.00989 -0.00470 0.00530 -1.01067 D66 0.99408 -0.00018 -0.01221 -0.00179 -0.01423 0.97985 D67 3.13056 0.00002 0.01013 -0.00434 0.00581 3.13637 D68 -1.07857 -0.00018 -0.01220 -0.00415 -0.01636 -1.09494 D69 1.05790 0.00003 0.01014 -0.00670 0.00368 1.06158 Item Value Threshold Converged? Maximum Force 0.006878 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.036128 0.001800 NO RMS Displacement 0.006807 0.001200 NO Predicted change in Energy=-3.092033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005838 -0.000741 -0.006305 2 6 0 0.001318 -0.003056 1.525404 3 6 0 1.427735 -0.006258 2.094866 4 6 0 2.231626 1.178177 1.532406 5 6 0 2.174236 1.310236 0.026355 6 6 0 0.790921 1.179856 -0.572634 7 1 0 0.847398 1.147110 -1.664070 8 1 0 0.292546 2.123481 -0.328950 9 8 0 2.998824 0.112123 -0.534815 10 1 0 3.012609 0.081583 -1.508605 11 1 0 3.919226 0.098890 -0.214255 12 1 0 2.712848 2.180292 -0.340972 13 1 0 1.820816 2.119698 1.913783 14 1 0 3.271280 1.151269 1.871968 15 1 0 1.915923 -0.932967 1.770696 16 6 0 1.437720 0.019025 3.623851 17 1 0 0.897901 -0.839976 4.028712 18 1 0 2.457790 -0.010484 4.014956 19 1 0 0.958452 0.926378 4.003075 20 1 0 -0.531953 0.880575 1.896838 21 1 0 -0.541718 -0.875953 1.897026 22 1 0 0.412707 -0.941071 -0.378051 23 1 0 -1.028801 0.052933 -0.384214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531727 0.000000 3 C 2.543635 1.535891 0.000000 4 C 2.960359 2.523813 1.538014 0.000000 5 C 2.544101 2.948467 2.563037 1.512919 0.000000 6 C 1.532762 2.534662 2.987968 2.550849 1.513060 7 H 2.189465 3.494492 3.974500 3.483463 2.155145 8 H 2.169205 2.836476 3.420427 2.849259 2.080473 9 O 3.052877 3.639067 3.065543 2.449177 1.558952 10 H 3.372640 4.275540 3.937581 3.325689 2.137419 11 H 3.931831 4.287984 3.398621 2.657759 2.137812 12 H 3.501450 3.950032 3.516506 2.178383 1.087211 13 H 3.394063 2.822675 2.169560 1.095753 2.083871 14 H 3.948992 3.485000 2.188198 1.094032 2.152919 15 H 2.778478 2.142572 1.096450 2.147878 2.853316 16 C 3.906697 2.543073 1.529227 2.519536 3.892513 17 H 4.219291 2.787624 2.171536 3.476104 4.719248 18 H 4.715941 3.497453 2.178940 2.761723 4.211133 19 H 4.226645 2.814037 2.175155 2.790802 4.176096 20 H 2.162283 1.096879 2.160107 2.803345 3.317646 21 H 2.162367 1.093133 2.162002 3.470422 3.956670 22 H 1.094347 2.161540 2.831868 3.383715 2.887026 23 H 1.091856 2.170465 3.490545 3.945882 3.465375 6 7 8 9 10 6 C 0.000000 7 H 1.093387 0.000000 8 H 1.094617 1.744622 0.000000 9 O 2.452819 2.641032 3.378148 0.000000 10 H 2.649178 2.418193 3.599955 0.974367 0.000000 11 H 3.329147 3.554836 4.155109 0.974717 1.580379 12 H 2.179069 2.509573 2.420998 2.096825 2.420290 13 H 2.850658 3.833341 2.713940 3.378415 4.157767 14 H 3.482682 4.287049 3.829111 2.635651 3.555195 15 H 3.349753 4.155248 4.047930 2.753229 3.603588 16 C 4.401859 5.439041 4.622206 4.442996 5.369013 17 H 5.026285 6.029828 5.304502 5.113330 5.998595 18 H 5.024076 6.015374 5.302038 4.583466 5.552119 19 H 4.585785 5.672529 4.543448 5.041683 5.942378 20 H 2.817420 3.828018 2.679318 4.355438 4.979895 21 H 3.478720 4.324792 3.827213 4.407446 5.014821 22 H 2.163155 2.490643 3.067300 2.796748 3.013879 23 H 2.148684 2.520987 2.456863 4.030874 4.195005 11 12 13 14 15 11 H 0.000000 12 H 2.409074 0.000000 13 H 3.607705 2.425554 0.000000 14 H 2.424801 2.503565 1.744549 0.000000 15 H 3.002995 3.845336 3.057496 2.488230 0.000000 16 C 4.571139 4.692211 2.735676 2.777232 2.137557 17 H 5.292697 5.613393 3.752914 3.774855 2.478639 18 H 4.475934 4.882485 3.059140 2.569792 2.486222 19 H 5.218888 4.849839 2.555939 3.152993 3.058992 20 H 4.988060 4.150396 2.659179 3.812935 3.049089 21 H 5.030690 4.994142 3.815202 4.318473 2.461546 22 H 3.661151 3.877490 4.074749 4.196655 2.622373 23 H 4.951158 4.304353 4.203881 4.978694 3.779819 16 17 18 19 20 16 C 0.000000 17 H 1.092336 0.000000 18 H 1.092876 1.766777 0.000000 19 H 1.093983 1.767578 1.768013 0.000000 20 H 2.757617 3.090253 3.770805 2.580627 0.000000 21 H 2.775083 2.572525 3.772495 3.151880 1.756555 22 H 4.241186 4.434546 4.934255 4.793691 3.063641 23 H 4.706321 4.897283 5.613647 4.894934 2.476903 21 22 23 21 H 0.000000 22 H 2.468024 0.000000 23 H 2.510803 1.751007 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.545902 1.662900 -0.341394 2 6 0 -0.927984 1.306220 -0.125460 3 6 0 -1.187261 -0.198265 -0.293571 4 6 0 -0.272086 -1.007182 0.641091 5 6 0 1.189933 -0.625774 0.563948 6 6 0 1.462673 0.862269 0.590207 7 1 0 2.519303 1.061804 0.392179 8 1 0 1.294393 1.157279 1.630802 9 8 0 1.684978 -1.127659 -0.826509 10 1 0 2.620046 -0.914171 -0.998155 11 1 0 1.560845 -2.086184 -0.952583 12 1 0 1.807516 -1.180434 1.266067 13 1 0 -0.555548 -0.827749 1.684225 14 1 0 -0.392730 -2.083106 0.483800 15 1 0 -0.940543 -0.467384 -1.327451 16 6 0 -2.653050 -0.560841 -0.051623 17 1 0 -3.305057 -0.015114 -0.737383 18 1 0 -2.827764 -1.629314 -0.200679 19 1 0 -2.954406 -0.310244 0.969741 20 1 0 -1.237019 1.613904 0.881006 21 1 0 -1.551105 1.864554 -0.828967 22 1 0 0.821872 1.473649 -1.383325 23 1 0 0.711614 2.727825 -0.166399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8122031 1.6730346 1.2750213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 425.3523784394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.90D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000116 -0.000369 0.001557 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6885675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1486 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1505 464. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -350.930428108 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000033779 0.000019362 -0.000204740 2 6 0.000179120 -0.000026903 -0.000033483 3 6 0.000059847 -0.000003259 -0.000045960 4 6 -0.000226619 0.000458535 -0.000415918 5 6 -0.001838854 0.002227240 0.001396166 6 6 0.000660248 0.000260526 0.000314671 7 1 0.000125185 0.000048680 0.000007369 8 1 -0.000378709 0.000141938 -0.000028741 9 8 0.000674937 -0.004592928 -0.000604311 10 1 0.000194055 0.000457500 -0.001233391 11 1 0.001086180 0.000498473 0.000236803 12 1 -0.000262166 0.000301259 0.000139975 13 1 -0.000087973 0.000122158 0.000281493 14 1 -0.000001906 0.000022291 -0.000039461 15 1 -0.000024973 0.000057915 -0.000026113 16 6 -0.000056072 -0.000022436 0.000039992 17 1 0.000005686 -0.000002407 0.000015124 18 1 0.000020852 0.000011026 0.000029440 19 1 -0.000012158 0.000015164 0.000012441 20 1 -0.000023496 0.000037975 -0.000010156 21 1 -0.000017912 -0.000007621 0.000056440 22 1 0.000007008 0.000000570 0.000072361 23 1 -0.000048498 -0.000025059 0.000040002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592928 RMS 0.000733003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004402078 RMS 0.000420886 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.65D-04 DEPred=-3.09D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9775D-01 Trust test= 1.18D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.00370 0.00471 0.00500 0.00579 Eigenvalues --- 0.01773 0.01880 0.03235 0.03453 0.03493 Eigenvalues --- 0.03577 0.03923 0.04579 0.04781 0.04799 Eigenvalues --- 0.04819 0.05460 0.05497 0.05553 0.05686 Eigenvalues --- 0.06105 0.06320 0.07198 0.08164 0.08207 Eigenvalues --- 0.08395 0.08616 0.08822 0.09342 0.12207 Eigenvalues --- 0.13921 0.14403 0.15266 0.16000 0.16001 Eigenvalues --- 0.16001 0.16081 0.16360 0.17567 0.18272 Eigenvalues --- 0.20060 0.27353 0.27703 0.27918 0.29029 Eigenvalues --- 0.29380 0.29443 0.29548 0.33877 0.34012 Eigenvalues --- 0.34066 0.34076 0.34123 0.34205 0.34267 Eigenvalues --- 0.34269 0.34305 0.34367 0.34397 0.34410 Eigenvalues --- 0.34417 0.39886 0.44497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.39671651D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18378 -0.18378 Iteration 1 RMS(Cart)= 0.00332963 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00002 -0.00018 0.00033 0.00015 2.89469 R2 2.89650 -0.00001 -0.00020 -0.00007 -0.00027 2.89623 R3 2.06802 -0.00003 -0.00005 -0.00014 -0.00019 2.06783 R4 2.06331 0.00003 0.00001 0.00003 0.00003 2.06334 R5 2.90241 -0.00011 -0.00008 -0.00020 -0.00030 2.90212 R6 2.07280 0.00004 -0.00005 0.00004 -0.00001 2.07279 R7 2.06572 0.00003 -0.00003 0.00006 0.00002 2.06574 R8 2.90643 -0.00008 0.00011 -0.00048 -0.00037 2.90606 R9 2.07199 -0.00005 -0.00007 -0.00022 -0.00029 2.07170 R10 2.88982 0.00009 0.00008 0.00041 0.00049 2.89031 R11 2.85900 -0.00022 -0.00122 -0.00210 -0.00331 2.85569 R12 2.07067 0.00023 0.00026 0.00097 0.00123 2.07190 R13 2.06742 -0.00001 -0.00013 -0.00026 -0.00039 2.06704 R14 2.85927 -0.00045 -0.00151 -0.00319 -0.00468 2.85459 R15 2.94599 0.00440 0.00750 0.02085 0.02835 2.97434 R16 2.05453 0.00006 -0.00026 -0.00022 -0.00049 2.05404 R17 2.06620 -0.00001 -0.00018 -0.00016 -0.00033 2.06587 R18 2.06853 0.00029 0.00040 0.00114 0.00154 2.07007 R19 1.84129 0.00123 0.00043 0.00011 0.00054 1.84183 R20 1.84195 0.00109 0.00040 -0.00018 0.00022 1.84217 R21 2.06422 0.00001 0.00001 -0.00001 -0.00000 2.06421 R22 2.06524 0.00003 -0.00003 0.00007 0.00004 2.06527 R23 2.06733 0.00001 -0.00004 -0.00000 -0.00004 2.06728 A1 1.94788 -0.00008 -0.00003 -0.00050 -0.00054 1.94734 A2 1.91411 -0.00002 0.00046 -0.00032 0.00015 1.91426 A3 1.92897 -0.00000 -0.00020 -0.00005 -0.00026 1.92871 A4 1.91507 0.00005 0.00008 0.00022 0.00030 1.91538 A5 1.89787 0.00007 -0.00028 0.00034 0.00006 1.89793 A6 1.85771 -0.00000 -0.00003 0.00036 0.00033 1.85804 A7 1.95531 -0.00003 0.00032 0.00060 0.00092 1.95623 A8 1.91255 0.00001 0.00001 -0.00050 -0.00049 1.91206 A9 1.91648 0.00002 -0.00031 0.00043 0.00013 1.91661 A10 1.90461 0.00001 0.00010 -0.00028 -0.00019 1.90441 A11 1.91097 -0.00001 -0.00021 -0.00014 -0.00035 1.91062 A12 1.86152 -0.00001 0.00007 -0.00014 -0.00007 1.86145 A13 1.92648 -0.00004 0.00029 -0.00067 -0.00039 1.92609 A14 1.88142 -0.00001 0.00029 0.00006 0.00035 1.88177 A15 1.95707 0.00002 -0.00012 0.00029 0.00017 1.95724 A16 1.88604 -0.00000 0.00015 -0.00031 -0.00016 1.88587 A17 1.92784 0.00003 -0.00039 0.00026 -0.00012 1.92772 A18 1.88249 0.00000 -0.00020 0.00036 0.00016 1.88265 A19 1.99483 -0.00003 0.00039 -0.00127 -0.00088 1.99395 A20 1.91608 -0.00008 -0.00029 -0.00043 -0.00072 1.91537 A21 1.94363 0.00001 0.00109 0.00061 0.00169 1.94532 A22 1.83097 0.00017 -0.00108 0.00259 0.00151 1.83248 A23 1.92534 -0.00004 0.00039 -0.00077 -0.00039 1.92494 A24 1.84355 -0.00002 -0.00073 -0.00059 -0.00131 1.84224 A25 2.00561 0.00006 0.00260 0.00046 0.00300 2.00861 A26 1.84542 0.00029 -0.00388 0.00157 -0.00230 1.84312 A27 1.96859 -0.00017 0.00319 -0.00066 0.00238 1.97097 A28 1.84923 -0.00015 -0.00202 -0.00035 -0.00234 1.84690 A29 1.96940 -0.00010 0.00306 -0.00142 0.00150 1.97090 A30 1.80429 0.00012 -0.00461 0.00071 -0.00385 1.80043 A31 1.97724 -0.00001 0.00074 -0.00073 0.00002 1.97726 A32 1.95261 0.00011 0.00130 0.00136 0.00266 1.95527 A33 1.92311 -0.00016 -0.00040 -0.00071 -0.00111 1.92199 A34 1.92893 -0.00014 0.00060 -0.00122 -0.00065 1.92828 A35 1.82744 0.00023 -0.00158 0.00213 0.00055 1.82800 A36 1.84581 -0.00002 -0.00098 -0.00081 -0.00178 1.84403 A37 1.97287 -0.00047 0.00153 -0.00499 -0.00350 1.96937 A38 1.97307 -0.00053 0.00052 -0.00625 -0.00576 1.96731 A39 1.89114 0.00018 0.00157 -0.00541 -0.00391 1.88723 A40 1.93302 0.00001 -0.00008 -0.00008 -0.00016 1.93285 A41 1.94277 0.00002 -0.00011 0.00005 -0.00006 1.94271 A42 1.93632 0.00001 -0.00001 0.00009 0.00008 1.93640 A43 1.88325 -0.00002 -0.00001 -0.00013 -0.00014 1.88311 A44 1.88310 -0.00001 0.00007 0.00006 0.00013 1.88323 A45 1.88310 -0.00001 0.00016 0.00000 0.00017 1.88327 D1 -0.97690 0.00001 -0.00007 0.00168 0.00162 -0.97528 D2 1.13968 0.00001 0.00027 0.00138 0.00165 1.14133 D3 -3.10429 0.00002 0.00019 0.00116 0.00135 -3.10294 D4 1.14907 -0.00000 0.00033 0.00141 0.00175 1.15082 D5 -3.01754 0.00000 0.00067 0.00111 0.00178 -3.01576 D6 -0.97832 0.00001 0.00059 0.00089 0.00148 -0.97684 D7 -3.09128 -0.00002 0.00045 0.00163 0.00209 -3.08920 D8 -0.97470 -0.00001 0.00079 0.00132 0.00211 -0.97259 D9 1.06451 -0.00001 0.00071 0.00110 0.00182 1.06633 D10 0.87778 0.00008 -0.00270 0.00015 -0.00254 0.87524 D11 3.07228 -0.00004 -0.00026 -0.00097 -0.00122 3.07106 D12 -1.16279 -0.00010 -0.00092 -0.00159 -0.00250 -1.16528 D13 -1.24763 0.00013 -0.00332 0.00073 -0.00258 -1.25021 D14 0.94687 0.00002 -0.00088 -0.00039 -0.00126 0.94561 D15 2.99499 -0.00005 -0.00153 -0.00101 -0.00254 2.99245 D16 3.01015 0.00007 -0.00317 -0.00001 -0.00317 3.00698 D17 -1.07853 -0.00005 -0.00073 -0.00113 -0.00186 -1.08039 D18 0.96959 -0.00011 -0.00138 -0.00175 -0.00313 0.96645 D19 0.96466 -0.00000 0.00006 -0.00067 -0.00063 0.96403 D20 -1.09160 0.00003 -0.00045 0.00004 -0.00042 -1.09202 D21 3.12211 0.00002 -0.00032 -0.00062 -0.00094 3.12116 D22 -1.15649 -0.00000 -0.00024 -0.00024 -0.00048 -1.15697 D23 3.07044 0.00003 -0.00075 0.00048 -0.00027 3.07017 D24 1.00096 0.00002 -0.00062 -0.00018 -0.00080 1.00017 D25 3.09520 0.00001 -0.00026 0.00017 -0.00009 3.09511 D26 1.03894 0.00004 -0.00077 0.00089 0.00012 1.03906 D27 -1.03053 0.00003 -0.00064 0.00023 -0.00041 -1.03094 D28 -0.87483 -0.00004 0.00312 -0.00187 0.00124 -0.87359 D29 1.17658 0.00010 0.00179 0.00031 0.00210 1.17868 D30 -3.07119 0.00004 0.00137 -0.00030 0.00106 -3.07013 D31 1.17859 -0.00007 0.00372 -0.00236 0.00135 1.17994 D32 -3.05319 0.00007 0.00239 -0.00018 0.00221 -3.05098 D33 -1.01777 -0.00000 0.00197 -0.00079 0.00117 -1.01660 D34 -3.04912 -0.00005 0.00334 -0.00195 0.00138 -3.04773 D35 -0.99771 0.00009 0.00202 0.00023 0.00224 -0.99547 D36 1.03771 0.00002 0.00160 -0.00039 0.00121 1.03892 D37 1.01993 0.00001 0.00029 0.00161 0.00190 1.02183 D38 3.11512 0.00001 0.00015 0.00142 0.00157 3.11670 D39 -1.07083 0.00000 0.00027 0.00152 0.00180 -1.06904 D40 -3.10657 -0.00000 0.00029 0.00114 0.00143 -3.10514 D41 -1.01137 -0.00001 0.00015 0.00095 0.00110 -1.01027 D42 1.08586 -0.00001 0.00027 0.00106 0.00133 1.08718 D43 -1.04891 0.00001 0.00014 0.00113 0.00127 -1.04765 D44 1.04628 0.00001 -0.00000 0.00094 0.00094 1.04722 D45 -3.13967 0.00001 0.00012 0.00104 0.00116 -3.13851 D46 0.80531 0.00015 -0.00502 0.00490 -0.00015 0.80516 D47 -1.22746 0.00012 -0.00142 0.00404 0.00261 -1.22484 D48 3.09608 -0.00011 0.00470 0.00262 0.00735 3.10343 D49 -1.29425 0.00015 -0.00415 0.00439 0.00022 -1.29403 D50 2.95618 0.00012 -0.00055 0.00354 0.00298 2.95915 D51 0.99653 -0.00011 0.00557 0.00212 0.00772 1.00424 D52 3.01121 0.00011 -0.00292 0.00408 0.00112 3.01233 D53 0.97844 0.00007 0.00067 0.00322 0.00388 0.98233 D54 -0.98121 -0.00015 0.00679 0.00180 0.00863 -0.97258 D55 -0.79756 -0.00019 0.00460 -0.00405 0.00058 -0.79698 D56 -3.00466 -0.00020 0.00182 -0.00432 -0.00247 -3.00714 D57 1.29839 -0.00024 0.00350 -0.00394 -0.00041 1.29798 D58 1.23302 0.00010 -0.00006 -0.00210 -0.00215 1.23087 D59 -0.97408 0.00008 -0.00284 -0.00236 -0.00520 -0.97929 D60 -2.95421 0.00005 -0.00116 -0.00199 -0.00315 -2.95736 D61 -3.08795 0.00011 -0.00518 -0.00214 -0.00734 -3.09529 D62 0.98814 0.00009 -0.00797 -0.00240 -0.01039 0.97774 D63 -0.99199 0.00006 -0.00628 -0.00203 -0.00833 -1.00033 D64 3.11600 0.00034 -0.00271 0.01025 0.00753 3.12352 D65 -1.01067 -0.00022 0.00097 -0.00594 -0.00494 -1.01562 D66 0.97985 0.00020 -0.00261 0.00909 0.00644 0.98629 D67 3.13637 -0.00036 0.00107 -0.00710 -0.00603 3.13033 D68 -1.09494 0.00032 -0.00301 0.01050 0.00750 -1.08744 D69 1.06158 -0.00024 0.00068 -0.00568 -0.00498 1.05660 Item Value Threshold Converged? Maximum Force 0.004402 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.020726 0.001800 NO RMS Displacement 0.003329 0.001200 NO Predicted change in Energy=-6.980379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006305 0.000335 -0.006786 2 6 0 0.001879 -0.003800 1.524991 3 6 0 1.428012 -0.005482 2.094748 4 6 0 2.229912 1.180371 1.532967 5 6 0 2.170258 1.312861 0.028804 6 6 0 0.790266 1.181683 -0.571423 7 1 0 0.848941 1.152505 -1.662669 8 1 0 0.289466 2.124891 -0.327438 9 8 0 3.000853 0.101156 -0.536190 10 1 0 3.017860 0.075701 -1.510362 11 1 0 3.921727 0.094258 -0.216433 12 1 0 2.712612 2.178847 -0.341855 13 1 0 1.818137 2.121093 1.917127 14 1 0 3.270021 1.155930 1.870661 15 1 0 1.917816 -0.931017 1.770188 16 6 0 1.437849 0.019327 3.624003 17 1 0 0.900636 -0.841529 4.028386 18 1 0 2.458018 -0.007495 4.015098 19 1 0 0.955881 0.925075 4.003578 20 1 0 -0.532625 0.878696 1.897331 21 1 0 -0.539774 -0.877802 1.896069 22 1 0 0.411734 -0.939502 -0.380051 23 1 0 -1.029607 0.055017 -0.383682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531804 0.000000 3 C 2.544355 1.535734 0.000000 4 C 2.960404 2.523184 1.537819 0.000000 5 C 2.541932 2.945173 2.560680 1.511165 0.000000 6 C 1.532620 2.534143 2.987399 2.549714 1.510582 7 H 2.191093 3.495101 3.974222 3.481372 2.152365 8 H 2.168879 2.836464 3.420784 2.849308 2.079346 9 O 3.055067 3.640512 3.067089 2.457736 1.573955 10 H 3.378164 4.279700 3.940943 3.332118 2.148959 11 H 3.934743 4.290382 3.401488 2.665010 2.147737 12 H 3.500099 3.949321 3.515470 2.178282 1.086953 13 H 3.395238 2.822718 2.169348 1.096402 2.083985 14 H 3.948989 3.484998 2.189084 1.093829 2.150940 15 H 2.779801 2.142584 1.096295 2.147472 2.851514 16 C 3.907502 2.543304 1.529488 2.519487 3.890387 17 H 4.220650 2.788645 2.171647 3.475941 4.716989 18 H 4.716831 3.497608 2.179142 2.761164 4.209119 19 H 4.226578 2.813596 2.175425 2.791460 4.174197 20 H 2.161987 1.096873 2.159824 2.802745 3.314434 21 H 2.162537 1.093144 2.161619 3.469737 3.953474 22 H 1.094247 2.161643 2.833698 3.385154 2.886643 23 H 1.091874 2.170358 3.490869 3.945178 3.462868 6 7 8 9 10 6 C 0.000000 7 H 1.093212 0.000000 8 H 1.095432 1.743958 0.000000 9 O 2.460788 2.646699 3.389794 0.000000 10 H 2.658379 2.426296 3.611457 0.974653 0.000000 11 H 3.333850 3.557176 4.162825 0.974834 1.578472 12 H 2.177716 2.504236 2.423789 2.106573 2.425244 13 H 2.851647 3.833073 2.715680 3.390830 4.167811 14 H 3.480463 4.283231 3.828084 2.641578 3.558342 15 H 3.349331 4.155487 4.048473 2.749132 3.603552 16 C 4.401368 5.438732 4.622344 4.444872 5.372273 17 H 5.026312 6.030501 5.305316 5.112232 6.000139 18 H 5.023118 6.014297 5.301632 4.584833 5.554372 19 H 4.585184 5.671818 4.543277 5.046805 5.947834 20 H 2.817195 3.828485 2.679259 4.360282 4.986293 21 H 3.478362 4.326117 3.827242 4.405710 5.016941 22 H 2.163178 2.492539 3.067282 2.794796 3.016643 23 H 2.148619 2.523733 2.455096 4.033608 4.201407 11 12 13 14 15 11 H 0.000000 12 H 2.413131 0.000000 13 H 3.617351 2.430313 0.000000 14 H 2.430603 2.500459 1.744037 0.000000 15 H 3.002251 3.842354 3.057271 2.488755 0.000000 16 C 4.574299 4.692183 2.734130 2.779016 2.137792 17 H 5.293502 5.612925 3.751846 3.776189 2.478330 18 H 4.478688 4.881388 3.056438 2.571286 2.486831 19 H 5.224461 4.851890 2.554843 3.155609 3.059154 20 H 4.992453 4.151615 2.658952 3.812832 3.048916 21 H 5.031158 4.992937 3.814912 4.318709 2.461387 22 H 3.662715 3.875513 4.077038 4.198374 2.625240 23 H 4.954313 4.303092 4.203812 4.978039 3.781365 16 17 18 19 20 16 C 0.000000 17 H 1.092335 0.000000 18 H 1.092895 1.766700 0.000000 19 H 1.093960 1.767642 1.768116 0.000000 20 H 2.757296 3.091085 3.770175 2.579550 0.000000 21 H 2.775174 2.573494 3.772861 3.151023 1.756512 22 H 4.243196 4.436545 4.936927 4.794679 3.063351 23 H 4.706501 4.898569 5.613973 4.893589 2.475572 21 22 23 21 H 0.000000 22 H 2.467771 0.000000 23 H 2.511444 1.751155 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.547785 1.662004 -0.343157 2 6 0 -0.926682 1.305659 -0.130108 3 6 0 -1.186422 -0.199121 -0.293359 4 6 0 -0.273514 -1.004582 0.646173 5 6 0 1.186547 -0.622238 0.570975 6 6 0 1.461569 0.862942 0.592483 7 1 0 2.519409 1.058944 0.398398 8 1 0 1.291281 1.162836 1.632211 9 8 0 1.685593 -1.130731 -0.832493 10 1 0 2.622872 -0.921729 -0.999153 11 1 0 1.563221 -2.090635 -0.950440 12 1 0 1.806305 -1.177757 1.270093 13 1 0 -0.561193 -0.822136 1.688310 14 1 0 -0.392065 -2.081178 0.493374 15 1 0 -0.937640 -0.472441 -1.325476 16 6 0 -2.653021 -0.560396 -0.052729 17 1 0 -3.303313 -0.018212 -0.742911 18 1 0 -2.827472 -1.629611 -0.196838 19 1 0 -2.956693 -0.304495 0.966607 20 1 0 -1.238144 1.617010 0.874473 21 1 0 -1.548115 1.861490 -0.837100 22 1 0 0.826397 1.470916 -1.383944 23 1 0 0.712837 2.727241 -0.169326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8060348 1.6712333 1.2755011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 425.1204584354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.85D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000926 0.000374 0.000183 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 313. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1142 713. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 313. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 1287 311. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -350.930520098 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000143465 -0.000048878 -0.000217023 2 6 0.000026491 -0.000032223 0.000033219 3 6 0.000119891 0.000031197 0.000203566 4 6 -0.000025887 0.000261759 -0.000100575 5 6 -0.000399897 0.000924731 0.000541221 6 6 0.000066790 0.000282782 -0.000012841 7 1 -0.000047375 -0.000141286 -0.000056066 8 1 0.000005038 -0.000096308 0.000013106 9 8 -0.000429144 -0.002080561 0.000208371 10 1 -0.000002853 0.000517235 -0.000887150 11 1 0.000874425 0.000442915 0.000272982 12 1 0.000068095 0.000132269 -0.000022314 13 1 -0.000019444 -0.000038576 -0.000128057 14 1 0.000046749 -0.000083946 0.000094223 15 1 -0.000003574 0.000007887 -0.000030484 16 6 -0.000071324 -0.000107040 -0.000078630 17 1 -0.000008800 0.000011689 0.000022739 18 1 0.000006717 0.000020905 0.000011658 19 1 -0.000010992 0.000023427 0.000010028 20 1 -0.000028316 0.000031087 0.000014276 21 1 -0.000037080 0.000003819 0.000019624 22 1 0.000037947 -0.000003598 0.000038213 23 1 -0.000023992 -0.000059285 0.000049914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080561 RMS 0.000348510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241531 RMS 0.000182210 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.20D-05 DEPred=-6.98D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 8.4853D-01 1.2841D-01 Trust test= 1.32D+00 RLast= 4.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00370 0.00472 0.00509 0.00579 Eigenvalues --- 0.01732 0.01875 0.02645 0.03453 0.03495 Eigenvalues --- 0.03749 0.03920 0.04577 0.04783 0.04797 Eigenvalues --- 0.04827 0.05461 0.05498 0.05554 0.05686 Eigenvalues --- 0.06107 0.06349 0.07214 0.08159 0.08216 Eigenvalues --- 0.08394 0.08603 0.08848 0.09370 0.12181 Eigenvalues --- 0.13300 0.14574 0.14725 0.15999 0.16000 Eigenvalues --- 0.16001 0.16087 0.16231 0.17551 0.17889 Eigenvalues --- 0.19877 0.27290 0.27697 0.27943 0.29069 Eigenvalues --- 0.29337 0.29432 0.29582 0.33875 0.34043 Eigenvalues --- 0.34045 0.34071 0.34134 0.34264 0.34268 Eigenvalues --- 0.34297 0.34310 0.34367 0.34397 0.34412 Eigenvalues --- 0.34443 0.39896 0.40771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.65371979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49047 -0.46467 -0.02580 Iteration 1 RMS(Cart)= 0.00325080 RMS(Int)= 0.00002955 Iteration 2 RMS(Cart)= 0.00002344 RMS(Int)= 0.00001898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89469 0.00009 0.00005 0.00019 0.00023 2.89492 R2 2.89623 0.00010 -0.00016 0.00043 0.00027 2.89651 R3 2.06783 -0.00000 -0.00010 0.00001 -0.00009 2.06774 R4 2.06334 0.00000 0.00002 -0.00001 0.00001 2.06335 R5 2.90212 0.00006 -0.00016 0.00018 0.00002 2.90214 R6 2.07279 0.00005 -0.00001 0.00014 0.00012 2.07291 R7 2.06574 0.00002 0.00001 0.00007 0.00007 2.06582 R8 2.90606 0.00009 -0.00016 0.00046 0.00030 2.90635 R9 2.07170 0.00000 -0.00015 0.00005 -0.00010 2.07160 R10 2.89031 -0.00004 0.00025 -0.00026 -0.00001 2.89030 R11 2.85569 -0.00003 -0.00180 0.00066 -0.00113 2.85455 R12 2.07190 -0.00007 0.00064 -0.00046 0.00018 2.07208 R13 2.06704 0.00008 -0.00021 0.00029 0.00008 2.06712 R14 2.85459 0.00013 -0.00251 0.00137 -0.00114 2.85345 R15 2.97434 0.00124 0.01496 -0.00001 0.01495 2.98929 R16 2.05404 0.00015 -0.00028 0.00059 0.00032 2.05436 R17 2.06587 0.00005 -0.00019 0.00019 0.00000 2.06587 R18 2.07007 -0.00008 0.00081 -0.00060 0.00021 2.07028 R19 1.84183 0.00088 0.00033 0.00195 0.00228 1.84411 R20 1.84217 0.00091 0.00016 0.00223 0.00240 1.84457 R21 2.06421 0.00001 -0.00000 0.00003 0.00003 2.06424 R22 2.06527 0.00001 0.00001 0.00002 0.00003 2.06530 R23 2.06728 0.00002 -0.00003 0.00007 0.00004 2.06733 A1 1.94734 -0.00007 -0.00027 -0.00028 -0.00055 1.94679 A2 1.91426 0.00002 0.00014 -0.00029 -0.00015 1.91411 A3 1.92871 -0.00003 -0.00016 -0.00019 -0.00034 1.92836 A4 1.91538 0.00001 0.00016 -0.00026 -0.00010 1.91528 A5 1.89793 0.00008 -0.00001 0.00086 0.00085 1.89878 A6 1.85804 -0.00000 0.00016 0.00019 0.00034 1.85838 A7 1.95623 0.00005 0.00050 -0.00038 0.00011 1.95634 A8 1.91206 -0.00001 -0.00024 0.00022 -0.00002 1.91203 A9 1.91661 -0.00001 0.00002 0.00001 0.00003 1.91665 A10 1.90441 -0.00001 -0.00008 0.00011 0.00003 1.90444 A11 1.91062 -0.00001 -0.00020 0.00024 0.00005 1.91067 A12 1.86145 -0.00000 -0.00002 -0.00019 -0.00021 1.86124 A13 1.92609 -0.00001 -0.00015 0.00004 -0.00011 1.92597 A14 1.88177 0.00002 0.00021 -0.00032 -0.00011 1.88166 A15 1.95724 -0.00007 0.00007 -0.00042 -0.00035 1.95689 A16 1.88587 -0.00003 -0.00006 -0.00032 -0.00038 1.88550 A17 1.92772 0.00009 -0.00011 0.00093 0.00082 1.92854 A18 1.88265 0.00000 0.00005 0.00005 0.00010 1.88276 A19 1.99395 0.00003 -0.00037 0.00087 0.00050 1.99445 A20 1.91537 0.00005 -0.00039 -0.00005 -0.00044 1.91493 A21 1.94532 -0.00010 0.00098 -0.00082 0.00016 1.94548 A22 1.83248 -0.00010 0.00059 -0.00191 -0.00132 1.83116 A23 1.92494 0.00008 -0.00014 0.00112 0.00098 1.92592 A24 1.84224 0.00004 -0.00074 0.00071 -0.00003 1.84221 A25 2.00861 -0.00003 0.00183 0.00036 0.00218 2.01079 A26 1.84312 0.00020 -0.00167 0.00168 0.00001 1.84314 A27 1.97097 -0.00005 0.00161 -0.00015 0.00143 1.97240 A28 1.84690 -0.00013 -0.00143 -0.00079 -0.00221 1.84468 A29 1.97090 0.00005 0.00117 0.00036 0.00148 1.97239 A30 1.80043 -0.00004 -0.00254 -0.00166 -0.00418 1.79625 A31 1.97726 0.00003 0.00011 0.00047 0.00059 1.97784 A32 1.95527 -0.00008 0.00149 -0.00157 -0.00009 1.95518 A33 1.92199 -0.00004 -0.00060 -0.00015 -0.00076 1.92124 A34 1.92828 0.00004 -0.00024 0.00087 0.00062 1.92891 A35 1.82800 0.00002 0.00005 -0.00045 -0.00040 1.82760 A36 1.84403 0.00004 -0.00101 0.00095 -0.00006 1.84397 A37 1.96937 -0.00067 -0.00150 -0.00705 -0.00863 1.96073 A38 1.96731 -0.00047 -0.00275 -0.00542 -0.00826 1.95905 A39 1.88723 0.00031 -0.00170 -0.00243 -0.00428 1.88296 A40 1.93285 0.00003 -0.00009 0.00031 0.00022 1.93307 A41 1.94271 0.00000 -0.00005 -0.00001 -0.00005 1.94266 A42 1.93640 -0.00000 0.00004 -0.00010 -0.00006 1.93634 A43 1.88311 -0.00001 -0.00007 0.00008 0.00001 1.88312 A44 1.88323 -0.00001 0.00007 -0.00013 -0.00005 1.88318 A45 1.88327 -0.00001 0.00010 -0.00017 -0.00007 1.88320 D1 -0.97528 0.00002 0.00079 -0.00191 -0.00113 -0.97640 D2 1.14133 0.00002 0.00085 -0.00188 -0.00103 1.14029 D3 -3.10294 0.00000 0.00069 -0.00198 -0.00129 -3.10422 D4 1.15082 -0.00000 0.00091 -0.00263 -0.00172 1.14910 D5 -3.01576 0.00000 0.00097 -0.00259 -0.00163 -3.01739 D6 -0.97684 -0.00002 0.00081 -0.00269 -0.00188 -0.97872 D7 -3.08920 -0.00002 0.00109 -0.00269 -0.00160 -3.09079 D8 -0.97259 -0.00001 0.00115 -0.00265 -0.00150 -0.97409 D9 1.06633 -0.00003 0.00099 -0.00275 -0.00176 1.06457 D10 0.87524 0.00002 -0.00162 -0.00015 -0.00177 0.87347 D11 3.07106 0.00003 -0.00064 0.00011 -0.00052 3.07054 D12 -1.16528 0.00000 -0.00135 0.00022 -0.00113 -1.16642 D13 -1.25021 0.00003 -0.00173 0.00058 -0.00115 -1.25136 D14 0.94561 0.00005 -0.00074 0.00084 0.00010 0.94571 D15 2.99245 0.00002 -0.00146 0.00095 -0.00051 2.99194 D16 3.00698 -0.00002 -0.00200 0.00001 -0.00199 3.00499 D17 -1.08039 -0.00000 -0.00101 0.00028 -0.00073 -1.08112 D18 0.96645 -0.00003 -0.00173 0.00039 -0.00135 0.96511 D19 0.96403 -0.00003 -0.00030 0.00121 0.00091 0.96494 D20 -1.09202 0.00001 -0.00027 0.00176 0.00148 -1.09054 D21 3.12116 0.00003 -0.00051 0.00214 0.00163 3.12280 D22 -1.15697 -0.00004 -0.00027 0.00111 0.00084 -1.15612 D23 3.07017 -0.00000 -0.00024 0.00166 0.00142 3.07159 D24 1.00017 0.00003 -0.00048 0.00204 0.00157 1.00174 D25 3.09511 -0.00002 -0.00008 0.00114 0.00106 3.09617 D26 1.03906 0.00002 -0.00005 0.00169 0.00164 1.04069 D27 -1.03094 0.00004 -0.00029 0.00207 0.00178 -1.02916 D28 -0.87359 0.00003 0.00105 0.00144 0.00248 -0.87111 D29 1.17868 -0.00004 0.00128 -0.00046 0.00082 1.17950 D30 -3.07013 -0.00002 0.00072 -0.00010 0.00061 -3.06952 D31 1.17994 0.00002 0.00118 0.00089 0.00207 1.18201 D32 -3.05098 -0.00004 0.00142 -0.00101 0.00041 -3.05057 D33 -1.01660 -0.00003 0.00085 -0.00066 0.00020 -1.01640 D34 -3.04773 0.00006 0.00115 0.00129 0.00243 -3.04530 D35 -0.99547 -0.00001 0.00138 -0.00061 0.00077 -0.99469 D36 1.03892 0.00001 0.00082 -0.00026 0.00056 1.03948 D37 1.02183 -0.00001 0.00097 -0.00085 0.00013 1.02196 D38 3.11670 -0.00000 0.00079 -0.00054 0.00026 3.11695 D39 -1.06904 -0.00001 0.00092 -0.00083 0.00009 -1.06894 D40 -3.10514 -0.00001 0.00075 -0.00041 0.00033 -3.10480 D41 -1.01027 0.00001 0.00056 -0.00010 0.00046 -1.00981 D42 1.08718 -0.00001 0.00069 -0.00039 0.00030 1.08748 D43 -1.04765 0.00001 0.00064 -0.00024 0.00040 -1.04724 D44 1.04722 0.00002 0.00046 0.00007 0.00053 1.04775 D45 -3.13851 0.00001 0.00059 -0.00022 0.00036 -3.13815 D46 0.80516 0.00001 -0.00078 -0.00376 -0.00454 0.80062 D47 -1.22484 0.00005 0.00108 -0.00409 -0.00301 -1.22785 D48 3.10343 -0.00000 0.00427 -0.00301 0.00126 3.10470 D49 -1.29403 -0.00001 -0.00048 -0.00290 -0.00339 -1.29742 D50 2.95915 0.00003 0.00138 -0.00324 -0.00186 2.95729 D51 1.00424 -0.00001 0.00457 -0.00216 0.00241 1.00666 D52 3.01233 -0.00004 0.00014 -0.00324 -0.00311 3.00922 D53 0.98233 0.00000 0.00200 -0.00358 -0.00158 0.98075 D54 -0.97258 -0.00004 0.00518 -0.00250 0.00269 -0.96989 D55 -0.79698 -0.00005 0.00093 0.00306 0.00400 -0.79298 D56 -3.00714 -0.00000 -0.00096 0.00409 0.00314 -3.00399 D57 1.29798 -0.00008 0.00029 0.00284 0.00314 1.30112 D58 1.23087 0.00010 -0.00106 0.00480 0.00374 1.23461 D59 -0.97929 0.00015 -0.00295 0.00584 0.00289 -0.97640 D60 -2.95736 0.00007 -0.00171 0.00459 0.00288 -2.95447 D61 -3.09529 0.00000 -0.00433 0.00256 -0.00178 -3.09706 D62 0.97774 0.00005 -0.00622 0.00359 -0.00263 0.97511 D63 -1.00033 -0.00002 -0.00497 0.00234 -0.00263 -1.00296 D64 3.12352 0.00024 0.00331 0.00835 0.01162 3.13515 D65 -1.01562 -0.00024 -0.00229 -0.00449 -0.00674 -1.02236 D66 0.98629 0.00023 0.00279 0.00747 0.01022 0.99651 D67 3.13033 -0.00024 -0.00281 -0.00537 -0.00815 3.12218 D68 -1.08744 0.00025 0.00325 0.00815 0.01136 -1.07608 D69 1.05660 -0.00022 -0.00235 -0.00470 -0.00701 1.04960 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.018122 0.001800 NO RMS Displacement 0.003251 0.001200 NO Predicted change in Energy=-2.315070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007268 -0.000496 -0.005808 2 6 0 0.001013 -0.002459 1.526096 3 6 0 1.427124 -0.005679 2.095927 4 6 0 2.230550 1.178961 1.533341 5 6 0 2.168750 1.313146 0.030018 6 6 0 0.790139 1.180002 -0.571439 7 1 0 0.849460 1.149377 -1.662611 8 1 0 0.288520 2.123318 -0.329061 9 8 0 3.003735 0.096723 -0.540435 10 1 0 3.023330 0.085291 -1.516031 11 1 0 3.926458 0.100270 -0.222086 12 1 0 2.713110 2.177406 -0.342215 13 1 0 1.820092 2.120222 1.917867 14 1 0 3.270862 1.153262 1.870461 15 1 0 1.915808 -0.931753 1.771396 16 6 0 1.436374 0.018990 3.625182 17 1 0 0.898258 -0.841351 4.029502 18 1 0 2.456403 -0.008664 4.016630 19 1 0 0.955089 0.925198 4.004588 20 1 0 -0.532130 0.881458 1.897208 21 1 0 -0.542207 -0.874970 1.898504 22 1 0 0.410822 -0.940840 -0.377601 23 1 0 -1.030725 0.053710 -0.382366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531928 0.000000 3 C 2.544563 1.535745 0.000000 4 C 2.961069 2.523221 1.537976 0.000000 5 C 2.542045 2.944172 2.560720 1.510565 0.000000 6 C 1.532766 2.533887 2.987713 2.550467 1.509982 7 H 2.191161 3.494917 3.974225 3.481723 2.152287 8 H 2.168541 2.836053 3.421932 2.851637 2.078600 9 O 3.059643 3.646467 3.073531 2.463655 1.581866 10 H 3.387131 4.289130 3.949986 3.335159 2.151326 11 H 3.940955 4.298350 3.410437 2.668558 2.150387 12 H 3.500983 3.949414 3.516271 2.178869 1.087121 13 H 3.396648 2.822819 2.169236 1.096498 2.082524 14 H 3.949389 3.485138 2.189371 1.093873 2.151150 15 H 2.779193 2.142475 1.096242 2.147289 2.852359 16 C 3.907502 2.543007 1.529482 2.520327 3.890555 17 H 4.220278 2.788517 2.171810 3.476706 4.717190 18 H 4.716964 3.497390 2.179110 2.761917 4.209869 19 H 4.226857 2.813136 2.175393 2.792537 4.173810 20 H 2.162128 1.096939 2.159903 2.802376 3.311723 21 H 2.162700 1.093184 2.161691 3.469894 3.953274 22 H 1.094201 2.161611 2.832974 3.384770 2.887372 23 H 1.091879 2.170223 3.490916 3.946143 3.463074 6 7 8 9 10 6 C 0.000000 7 H 1.093213 0.000000 8 H 1.095543 1.744010 0.000000 9 O 2.464642 2.647312 3.394725 0.000000 10 H 2.660411 2.424763 3.611321 0.975860 0.000000 11 H 3.335321 3.555792 4.163984 0.976103 1.578023 12 H 2.178343 2.504692 2.425229 2.110212 2.418890 13 H 2.853324 3.834643 2.719266 3.396881 4.168978 14 H 3.481030 4.283200 3.830570 2.645760 3.559517 15 H 3.348957 4.154589 4.048882 2.754253 3.614991 16 C 4.401953 5.439026 4.624046 4.451407 5.380976 17 H 5.026551 6.030384 5.306422 5.118333 6.010618 18 H 5.023916 6.014740 5.303781 4.591025 5.562425 19 H 4.586083 5.672615 4.545363 5.053766 5.954855 20 H 2.816335 3.827909 2.678051 4.365805 4.992533 21 H 3.478315 4.326229 3.826472 4.412064 5.029334 22 H 2.163198 2.492522 3.066982 2.797544 3.028889 23 H 2.149379 2.524799 2.454899 4.037785 4.209699 11 12 13 14 15 11 H 0.000000 12 H 2.408556 0.000000 13 H 3.618892 2.430786 0.000000 14 H 2.432560 2.501179 1.744130 0.000000 15 H 3.013595 3.843165 3.056987 2.488629 0.000000 16 C 4.583514 4.693512 2.734472 2.780461 2.137824 17 H 5.304022 5.614134 3.752292 3.777458 2.478431 18 H 4.487721 4.883066 3.056444 2.572830 2.487048 19 H 5.232047 4.853181 2.555527 3.157422 3.059149 20 H 4.998067 4.150432 2.658555 3.812786 3.048928 21 H 5.041524 4.993487 3.814709 4.319028 2.461954 22 H 3.669849 3.876241 4.077416 4.197484 2.623596 23 H 4.959993 4.304417 4.205794 4.978744 3.780462 16 17 18 19 20 16 C 0.000000 17 H 1.092351 0.000000 18 H 1.092911 1.766734 0.000000 19 H 1.093982 1.767638 1.768102 0.000000 20 H 2.757672 3.092047 3.770357 2.579687 0.000000 21 H 2.774052 2.572396 3.772082 3.149300 1.756457 22 H 4.242088 4.435093 4.935850 4.793945 3.063444 23 H 4.706191 4.897621 5.613833 4.893702 2.475929 21 22 23 21 H 0.000000 22 H 2.468452 0.000000 23 H 2.510670 1.751346 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.543952 1.663272 -0.344241 2 6 0 -0.929788 1.304059 -0.130097 3 6 0 -1.186985 -0.201153 -0.293489 4 6 0 -0.272635 -1.005085 0.646207 5 6 0 1.185848 -0.618516 0.574129 6 6 0 1.459272 0.866396 0.592001 7 1 0 2.516747 1.063669 0.397206 8 1 0 1.288848 1.168222 1.631265 9 8 0 1.692482 -1.129933 -0.834443 10 1 0 2.633902 -0.923447 -0.987396 11 1 0 1.575536 -2.093038 -0.941817 12 1 0 1.807572 -1.173512 1.272177 13 1 0 -0.561627 -0.823487 1.688230 14 1 0 -0.388711 -2.081950 0.493091 15 1 0 -0.937075 -0.473964 -1.325412 16 6 0 -2.653298 -0.564255 -0.053909 17 1 0 -3.303951 -0.023165 -0.744636 18 1 0 -2.826183 -1.633770 -0.197791 19 1 0 -2.958023 -0.308510 0.965175 20 1 0 -1.241063 1.614684 0.874839 21 1 0 -1.552896 1.859019 -0.836360 22 1 0 0.822407 1.471273 -1.384854 23 1 0 0.706462 2.729126 -0.171769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8033886 1.6686290 1.2738443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.8884887682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.82D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000354 0.000325 -0.000937 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6931200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1508 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 305 162. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -350.930546440 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000022194 -0.000038373 -0.000036987 2 6 -0.000028498 -0.000038436 0.000008138 3 6 0.000051074 -0.000022174 0.000100574 4 6 -0.000062658 0.000126478 -0.000018008 5 6 0.000184014 0.000040661 -0.000027303 6 6 -0.000154924 0.000250519 0.000005043 7 1 -0.000026615 -0.000110319 -0.000003581 8 1 0.000042923 -0.000063207 -0.000007250 9 8 0.000180913 -0.000529689 -0.000016146 10 1 -0.000011051 0.000234421 0.000182902 11 1 -0.000164848 0.000126853 -0.000087811 12 1 -0.000060224 0.000062233 0.000071907 13 1 -0.000000065 -0.000002146 -0.000116724 14 1 -0.000000125 -0.000054603 0.000039263 15 1 0.000016505 -0.000022165 -0.000035241 16 6 0.000014252 -0.000007252 -0.000079172 17 1 0.000001406 0.000018003 -0.000018704 18 1 -0.000001079 0.000017833 0.000019671 19 1 -0.000005237 0.000014960 0.000009489 20 1 -0.000010853 0.000003690 0.000000898 21 1 -0.000004460 0.000011207 0.000001247 22 1 0.000034269 -0.000015184 0.000015633 23 1 0.000027477 -0.000003312 -0.000007840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529689 RMS 0.000099118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311332 RMS 0.000049192 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.63D-05 DEPred=-2.32D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0359D-01 Trust test= 1.14D+00 RLast= 3.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00367 0.00370 0.00471 0.00506 0.00579 Eigenvalues --- 0.01722 0.01869 0.02501 0.03313 0.03453 Eigenvalues --- 0.03500 0.03921 0.04579 0.04783 0.04798 Eigenvalues --- 0.04830 0.05463 0.05498 0.05553 0.05689 Eigenvalues --- 0.06103 0.06377 0.07227 0.08155 0.08218 Eigenvalues --- 0.08357 0.08575 0.08857 0.09378 0.11979 Eigenvalues --- 0.12753 0.14445 0.14664 0.15852 0.16000 Eigenvalues --- 0.16004 0.16008 0.16137 0.17511 0.17985 Eigenvalues --- 0.19920 0.27288 0.27711 0.27960 0.29075 Eigenvalues --- 0.29343 0.29429 0.29613 0.33873 0.34030 Eigenvalues --- 0.34054 0.34085 0.34137 0.34258 0.34268 Eigenvalues --- 0.34296 0.34312 0.34372 0.34397 0.34414 Eigenvalues --- 0.34432 0.39902 0.45759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.36046271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29415 -0.21740 -0.13841 0.06165 Iteration 1 RMS(Cart)= 0.00116358 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89492 0.00000 0.00014 -0.00011 0.00003 2.89496 R2 2.89651 0.00002 0.00013 -0.00004 0.00009 2.89660 R3 2.06774 0.00001 -0.00002 0.00005 0.00003 2.06777 R4 2.06335 -0.00002 0.00000 -0.00007 -0.00006 2.06329 R5 2.90214 0.00003 0.00001 0.00006 0.00007 2.90221 R6 2.07291 0.00001 0.00005 -0.00001 0.00005 2.07296 R7 2.06582 -0.00001 0.00004 -0.00005 -0.00002 2.06580 R8 2.90635 -0.00000 0.00002 -0.00006 -0.00003 2.90632 R9 2.07160 0.00004 -0.00003 0.00014 0.00011 2.07171 R10 2.89030 -0.00007 0.00001 -0.00027 -0.00027 2.89004 R11 2.85455 -0.00010 -0.00018 -0.00037 -0.00055 2.85400 R12 2.07208 -0.00005 0.00006 -0.00013 -0.00007 2.07201 R13 2.06712 0.00002 0.00004 -0.00000 0.00004 2.06716 R14 2.85345 0.00011 -0.00019 0.00038 0.00019 2.85364 R15 2.98929 0.00011 0.00406 -0.00133 0.00273 2.99202 R16 2.05436 -0.00001 0.00014 -0.00013 0.00001 2.05437 R17 2.06587 0.00000 0.00003 -0.00006 -0.00002 2.06585 R18 2.07028 -0.00007 0.00005 -0.00021 -0.00016 2.07012 R19 1.84411 -0.00018 0.00057 -0.00077 -0.00020 1.84391 R20 1.84457 -0.00019 0.00059 -0.00078 -0.00019 1.84438 R21 2.06424 -0.00002 0.00001 -0.00006 -0.00005 2.06419 R22 2.06530 0.00001 0.00002 0.00000 0.00003 2.06533 R23 2.06733 0.00001 0.00002 0.00002 0.00004 2.06737 A1 1.94679 -0.00000 -0.00020 0.00023 0.00004 1.94683 A2 1.91411 -0.00000 -0.00018 -0.00005 -0.00024 1.91387 A3 1.92836 0.00001 -0.00005 0.00024 0.00019 1.92855 A4 1.91528 0.00000 -0.00003 -0.00015 -0.00018 1.91509 A5 1.89878 -0.00001 0.00035 -0.00035 -0.00000 1.89878 A6 1.85838 0.00001 0.00014 0.00007 0.00021 1.85859 A7 1.95634 -0.00000 -0.00000 -0.00034 -0.00035 1.95599 A8 1.91203 -0.00001 -0.00005 0.00010 0.00005 1.91209 A9 1.91665 0.00001 0.00012 -0.00001 0.00011 1.91676 A10 1.90444 0.00000 -0.00004 0.00011 0.00007 1.90452 A11 1.91067 0.00000 0.00006 0.00011 0.00017 1.91083 A12 1.86124 -0.00001 -0.00009 0.00004 -0.00005 1.86119 A13 1.92597 0.00001 -0.00016 -0.00000 -0.00016 1.92582 A14 1.88166 0.00001 -0.00010 0.00004 -0.00006 1.88160 A15 1.95689 -0.00001 -0.00005 0.00011 0.00006 1.95695 A16 1.88550 -0.00001 -0.00017 0.00004 -0.00014 1.88536 A17 1.92854 0.00000 0.00036 -0.00033 0.00003 1.92856 A18 1.88276 0.00001 0.00011 0.00016 0.00027 1.88303 A19 1.99445 0.00002 -0.00005 0.00012 0.00007 1.99452 A20 1.91493 0.00006 -0.00009 0.00061 0.00052 1.91545 A21 1.94548 -0.00006 -0.00019 -0.00030 -0.00048 1.94500 A22 1.83116 -0.00007 0.00009 -0.00101 -0.00092 1.83025 A23 1.92592 0.00003 0.00013 0.00029 0.00042 1.92634 A24 1.84221 0.00002 0.00013 0.00027 0.00040 1.84261 A25 2.01079 -0.00000 -0.00000 -0.00005 -0.00002 2.01076 A26 1.84314 0.00001 0.00113 -0.00086 0.00027 1.84340 A27 1.97240 -0.00003 -0.00047 0.00004 -0.00036 1.97204 A28 1.84468 -0.00001 -0.00015 0.00006 -0.00010 1.84458 A29 1.97239 0.00001 -0.00047 0.00055 0.00014 1.97253 A30 1.79625 0.00003 0.00002 0.00014 0.00014 1.79639 A31 1.97784 -0.00003 -0.00007 -0.00008 -0.00016 1.97768 A32 1.95518 -0.00006 -0.00026 -0.00065 -0.00091 1.95428 A33 1.92124 0.00002 -0.00018 0.00052 0.00035 1.92158 A34 1.92891 0.00004 -0.00007 0.00026 0.00020 1.92911 A35 1.82760 0.00001 0.00045 -0.00030 0.00015 1.82775 A36 1.84397 0.00002 0.00017 0.00033 0.00051 1.84448 A37 1.96073 -0.00031 -0.00332 -0.00084 -0.00421 1.95653 A38 1.95905 -0.00010 -0.00305 0.00029 -0.00281 1.95625 A39 1.88296 0.00010 -0.00208 0.00039 -0.00178 1.88117 A40 1.93307 -0.00003 0.00008 -0.00027 -0.00019 1.93288 A41 1.94266 0.00003 0.00002 0.00019 0.00020 1.94286 A42 1.93634 0.00001 -0.00001 0.00005 0.00005 1.93639 A43 1.88312 0.00000 -0.00000 0.00006 0.00005 1.88317 A44 1.88318 0.00000 -0.00003 0.00000 -0.00003 1.88315 A45 1.88320 -0.00002 -0.00006 -0.00003 -0.00009 1.88310 D1 -0.97640 -0.00000 -0.00018 -0.00021 -0.00040 -0.97680 D2 1.14029 -0.00001 -0.00027 -0.00023 -0.00050 1.13980 D3 -3.10422 -0.00001 -0.00034 -0.00012 -0.00046 -3.10468 D4 1.14910 -0.00000 -0.00048 -0.00028 -0.00077 1.14833 D5 -3.01739 -0.00001 -0.00057 -0.00030 -0.00087 -3.01826 D6 -0.97872 -0.00001 -0.00064 -0.00019 -0.00083 -0.97955 D7 -3.09079 0.00001 -0.00046 -0.00008 -0.00055 -3.09134 D8 -0.97409 0.00000 -0.00055 -0.00010 -0.00065 -0.97474 D9 1.06457 -0.00000 -0.00062 0.00001 -0.00061 1.06397 D10 0.87347 0.00002 0.00019 -0.00007 0.00011 0.87358 D11 3.07054 0.00000 -0.00016 -0.00033 -0.00049 3.07005 D12 -1.16642 0.00001 -0.00022 0.00002 -0.00020 -1.16662 D13 -1.25136 0.00002 0.00058 -0.00005 0.00052 -1.25084 D14 0.94571 0.00001 0.00023 -0.00031 -0.00009 0.94562 D15 2.99194 0.00001 0.00017 0.00003 0.00020 2.99214 D16 3.00499 0.00001 0.00023 0.00014 0.00037 3.00537 D17 -1.08112 0.00000 -0.00011 -0.00011 -0.00023 -1.08135 D18 0.96511 0.00001 -0.00017 0.00023 0.00006 0.96517 D19 0.96494 -0.00002 0.00020 0.00026 0.00047 0.96540 D20 -1.09054 -0.00001 0.00056 0.00019 0.00075 -1.08978 D21 3.12280 -0.00002 0.00052 -0.00009 0.00043 3.12322 D22 -1.15612 -0.00001 0.00029 0.00028 0.00057 -1.15555 D23 3.07159 0.00000 0.00065 0.00021 0.00086 3.07245 D24 1.00174 -0.00001 0.00061 -0.00007 0.00053 1.00227 D25 3.09617 -0.00000 0.00039 0.00010 0.00049 3.09666 D26 1.04069 0.00000 0.00075 0.00004 0.00078 1.04148 D27 -1.02916 -0.00001 0.00071 -0.00025 0.00046 -1.02870 D28 -0.87111 -0.00001 -0.00022 -0.00032 -0.00054 -0.87165 D29 1.17950 -0.00004 -0.00020 -0.00109 -0.00129 1.17821 D30 -3.06952 -0.00001 -0.00020 -0.00057 -0.00076 -3.07028 D31 1.18201 -0.00001 -0.00054 -0.00025 -0.00078 1.18122 D32 -3.05057 -0.00004 -0.00051 -0.00102 -0.00153 -3.05211 D33 -1.01640 -0.00001 -0.00051 -0.00049 -0.00101 -1.01741 D34 -3.04530 0.00000 -0.00030 -0.00022 -0.00052 -3.04582 D35 -0.99469 -0.00003 -0.00028 -0.00100 -0.00127 -0.99597 D36 1.03948 -0.00000 -0.00028 -0.00047 -0.00075 1.03873 D37 1.02196 -0.00000 0.00009 -0.00023 -0.00015 1.02181 D38 3.11695 0.00000 0.00015 -0.00021 -0.00007 3.11688 D39 -1.06894 0.00000 0.00007 -0.00009 -0.00002 -1.06896 D40 -3.10480 -0.00000 0.00011 -0.00040 -0.00029 -3.10509 D41 -1.00981 0.00000 0.00017 -0.00038 -0.00021 -1.01002 D42 1.08748 0.00000 0.00010 -0.00026 -0.00016 1.08732 D43 -1.04724 -0.00001 0.00017 -0.00045 -0.00028 -1.04752 D44 1.04775 -0.00000 0.00023 -0.00043 -0.00020 1.04755 D45 -3.13815 -0.00000 0.00016 -0.00031 -0.00015 -3.13830 D46 0.80062 0.00003 0.00034 -0.00013 0.00022 0.80084 D47 -1.22785 0.00004 -0.00021 0.00039 0.00018 -1.22767 D48 3.10470 0.00001 -0.00064 0.00069 0.00003 3.10473 D49 -1.29742 -0.00001 0.00041 -0.00027 0.00015 -1.29726 D50 2.95729 -0.00000 -0.00013 0.00024 0.00011 2.95741 D51 1.00666 -0.00003 -0.00057 0.00054 -0.00004 1.00662 D52 3.00922 -0.00001 0.00015 -0.00019 -0.00003 3.00919 D53 0.98075 -0.00001 -0.00039 0.00032 -0.00007 0.98068 D54 -0.96989 -0.00004 -0.00083 0.00062 -0.00022 -0.97011 D55 -0.79298 -0.00004 -0.00032 0.00040 0.00006 -0.79292 D56 -3.00399 0.00003 0.00013 0.00113 0.00125 -3.00274 D57 1.30112 -0.00002 -0.00028 0.00079 0.00049 1.30161 D58 1.23461 -0.00003 0.00096 -0.00064 0.00031 1.23492 D59 -0.97640 0.00004 0.00140 0.00009 0.00150 -0.97490 D60 -2.95447 -0.00001 0.00099 -0.00025 0.00074 -2.95373 D61 -3.09706 0.00001 0.00065 -0.00017 0.00049 -3.09657 D62 0.97511 0.00007 0.00110 0.00056 0.00167 0.97679 D63 -1.00296 0.00003 0.00069 0.00022 0.00092 -1.00204 D64 3.13515 0.00010 0.00491 0.00166 0.00654 -3.14149 D65 -1.02236 -0.00007 -0.00269 0.00177 -0.00090 -1.02326 D66 0.99651 0.00010 0.00438 0.00212 0.00648 1.00299 D67 3.12218 -0.00007 -0.00322 0.00223 -0.00096 3.12123 D68 -1.07608 0.00008 0.00493 0.00141 0.00631 -1.06977 D69 1.04960 -0.00009 -0.00267 0.00152 -0.00113 1.04847 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.009222 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-2.154578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007665 -0.000565 -0.005380 2 6 0 0.000523 -0.002013 1.526542 3 6 0 1.426831 -0.005796 2.095983 4 6 0 2.230319 1.178664 1.533156 5 6 0 2.168659 1.312557 0.030093 6 6 0 0.789946 1.179653 -0.571433 7 1 0 0.849187 1.147516 -1.662553 8 1 0 0.288647 2.123232 -0.329798 9 8 0 3.004089 0.094857 -0.540992 10 1 0 3.026184 0.090171 -1.516485 11 1 0 3.926457 0.100917 -0.221961 12 1 0 2.713222 2.176808 -0.341886 13 1 0 1.819812 2.120331 1.916524 14 1 0 3.270478 1.152685 1.870784 15 1 0 1.915161 -0.931943 1.770928 16 6 0 1.436615 0.018780 3.625094 17 1 0 0.898164 -0.841346 4.029349 18 1 0 2.456699 -0.009344 4.016403 19 1 0 0.955818 0.925158 4.004772 20 1 0 -0.532088 0.882369 1.897387 21 1 0 -0.543206 -0.874034 1.899329 22 1 0 0.410715 -0.941027 -0.376590 23 1 0 -1.030998 0.053491 -0.382200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531945 0.000000 3 C 2.544314 1.535784 0.000000 4 C 2.960785 2.523100 1.537958 0.000000 5 C 2.542033 2.944193 2.560520 1.510274 0.000000 6 C 1.532812 2.533974 2.987645 2.550288 1.510082 7 H 2.190549 3.494564 3.973713 3.481530 2.152509 8 H 2.168769 2.836491 3.422373 2.851822 2.078740 9 O 3.060498 3.647670 3.074330 2.464842 1.583311 10 H 3.390561 4.292218 3.951842 3.334445 2.149762 11 H 3.941386 4.298932 3.410627 2.668119 2.149757 12 H 3.501059 3.949306 3.515930 2.178363 1.087128 13 H 3.395819 2.822453 2.169575 1.096459 2.081542 14 H 3.949202 3.484887 2.189024 1.093892 2.151211 15 H 2.778488 2.142506 1.096300 2.147213 2.851763 16 C 3.907258 2.542973 1.529341 2.520220 3.890217 17 H 4.219772 2.788239 2.171529 3.476501 4.716726 18 H 4.716769 3.497465 2.179141 2.762088 4.209639 19 H 4.226888 2.813158 2.175318 2.792402 4.173624 20 H 2.162201 1.096964 2.160010 2.802025 3.311477 21 H 2.162792 1.093175 2.161841 3.469884 3.953408 22 H 1.094216 2.161462 2.832096 3.383959 2.886936 23 H 1.091845 2.170349 3.490821 3.945984 3.463097 6 7 8 9 10 6 C 0.000000 7 H 1.093199 0.000000 8 H 1.095458 1.744266 0.000000 9 O 2.465794 2.647564 3.395958 0.000000 10 H 2.660988 2.424588 3.610494 0.975755 0.000000 11 H 3.335192 3.555316 4.163538 0.976002 1.576833 12 H 2.178532 2.505640 2.425196 2.111580 2.414888 13 H 2.852268 3.833833 2.718536 3.397711 4.166825 14 H 3.481119 4.283357 3.830905 2.647003 3.558399 15 H 3.348374 4.153221 4.048789 2.754098 3.617482 16 C 4.401892 5.438597 4.624686 4.451858 5.382162 17 H 5.026265 6.029570 5.306825 5.118536 6.012692 18 H 5.023945 6.014397 5.304507 4.591334 5.563009 19 H 4.586277 5.672688 4.546316 5.054581 5.955493 20 H 2.816242 3.827714 2.678376 4.366968 4.994336 21 H 3.478447 4.325786 3.826825 4.413300 5.033688 22 H 2.163115 2.491580 3.067047 2.797441 3.033712 23 H 2.149392 2.524141 2.455206 4.038423 4.212917 11 12 13 14 15 11 H 0.000000 12 H 2.407415 0.000000 13 H 3.617887 2.429359 0.000000 14 H 2.432305 2.501054 1.744380 0.000000 15 H 3.013921 3.842554 3.057232 2.488479 0.000000 16 C 4.583219 4.692946 2.735428 2.779640 2.137946 17 H 5.303966 5.613500 3.752998 3.776696 2.478498 18 H 4.487324 4.882597 3.057880 2.572203 2.487290 19 H 5.231572 4.852683 2.556502 3.156474 3.059285 20 H 4.998092 4.149933 2.657884 3.812254 3.049056 21 H 5.042647 4.993496 3.814495 4.318864 2.462399 22 H 3.670150 3.876034 4.076254 4.196733 2.622075 23 H 4.960271 4.304565 4.205125 4.978640 3.779801 16 17 18 19 20 16 C 0.000000 17 H 1.092322 0.000000 18 H 1.092925 1.766756 0.000000 19 H 1.094003 1.767616 1.768071 0.000000 20 H 2.757998 3.092261 3.770707 2.580071 0.000000 21 H 2.774000 2.572081 3.772151 3.149136 1.756440 22 H 4.241130 4.433942 4.934823 4.793342 3.063433 23 H 4.706244 4.897363 5.613884 4.894157 2.476382 21 22 23 21 H 0.000000 22 H 2.468656 0.000000 23 H 2.510701 1.751466 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.543094 1.663437 -0.344649 2 6 0 -0.930529 1.303925 -0.130078 3 6 0 -1.186942 -0.201470 -0.293394 4 6 0 -0.272324 -1.004641 0.646662 5 6 0 1.185788 -0.617845 0.574389 6 6 0 1.458868 0.867238 0.591801 7 1 0 2.515990 1.064984 0.395650 8 1 0 1.288988 1.169368 1.630977 9 8 0 1.693309 -1.129943 -0.835239 10 1 0 2.636296 -0.926595 -0.981946 11 1 0 1.576373 -2.093285 -0.939538 12 1 0 1.807336 -1.172559 1.272829 13 1 0 -0.560389 -0.822339 1.688779 14 1 0 -0.388631 -2.081550 0.493894 15 1 0 -0.936341 -0.474261 -1.325216 16 6 0 -2.652965 -0.565342 -0.054106 17 1 0 -3.303612 -0.024482 -0.744972 18 1 0 -2.825452 -1.634939 -0.197965 19 1 0 -2.958086 -0.309724 0.964915 20 1 0 -1.241633 1.614455 0.874967 21 1 0 -1.554047 1.858685 -0.836123 22 1 0 0.821278 1.470593 -1.385193 23 1 0 0.705516 2.729385 -0.172892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8026958 1.6684461 1.2737195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.8638219706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.80D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000024 -0.000170 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1508 565. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1487 458. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930549073 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002956 -0.000020855 0.000024901 2 6 -0.000022996 -0.000021979 -0.000006019 3 6 -0.000000543 0.000013454 0.000041572 4 6 -0.000012440 0.000020813 0.000007891 5 6 0.000102969 -0.000065360 -0.000049331 6 6 -0.000055515 0.000049837 -0.000025712 7 1 -0.000004853 -0.000037632 -0.000001384 8 1 0.000022960 -0.000024878 -0.000004803 9 8 -0.000003501 0.000039441 -0.000002850 10 1 -0.000020763 0.000037607 0.000022925 11 1 -0.000019853 0.000008733 0.000014152 12 1 -0.000007474 -0.000001798 0.000003170 13 1 -0.000005261 -0.000000862 -0.000013873 14 1 -0.000005126 0.000003825 0.000011283 15 1 0.000003551 0.000001895 -0.000002514 16 6 0.000008026 -0.000002070 -0.000019674 17 1 -0.000000956 0.000005069 0.000006569 18 1 -0.000005413 0.000011511 0.000006494 19 1 -0.000003409 0.000004654 -0.000000503 20 1 0.000001679 -0.000008287 0.000000879 21 1 0.000003776 -0.000001245 -0.000002088 22 1 0.000012806 -0.000004066 -0.000000954 23 1 0.000009380 -0.000007807 -0.000010131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102969 RMS 0.000023220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096080 RMS 0.000013253 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.63D-06 DEPred=-2.15D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 8.4853D-01 4.1807D-02 Trust test= 1.22D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00357 0.00370 0.00472 0.00502 0.00580 Eigenvalues --- 0.01712 0.01849 0.02442 0.03079 0.03464 Eigenvalues --- 0.03505 0.03922 0.04577 0.04787 0.04799 Eigenvalues --- 0.04832 0.05465 0.05498 0.05553 0.05691 Eigenvalues --- 0.06121 0.06378 0.07237 0.08162 0.08215 Eigenvalues --- 0.08379 0.08607 0.08784 0.09454 0.12060 Eigenvalues --- 0.13125 0.14234 0.14714 0.15686 0.16000 Eigenvalues --- 0.16003 0.16012 0.16217 0.17513 0.17904 Eigenvalues --- 0.19925 0.27298 0.27714 0.27967 0.29095 Eigenvalues --- 0.29300 0.29429 0.29614 0.33876 0.34044 Eigenvalues --- 0.34054 0.34090 0.34143 0.34231 0.34269 Eigenvalues --- 0.34271 0.34306 0.34368 0.34398 0.34417 Eigenvalues --- 0.34430 0.39908 0.44032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.94442419D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26168 -0.26676 -0.05314 0.05788 0.00034 Iteration 1 RMS(Cart)= 0.00046872 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 0.00000 -0.00000 -0.00002 -0.00002 2.89494 R2 2.89660 0.00001 0.00004 0.00003 0.00007 2.89667 R3 2.06777 0.00000 0.00002 -0.00001 0.00001 2.06778 R4 2.06329 -0.00000 -0.00002 0.00001 -0.00001 2.06328 R5 2.90221 0.00001 0.00004 -0.00000 0.00004 2.90225 R6 2.07296 -0.00000 0.00001 -0.00002 -0.00001 2.07295 R7 2.06580 -0.00000 -0.00001 -0.00001 -0.00001 2.06579 R8 2.90632 0.00002 0.00001 0.00004 0.00005 2.90637 R9 2.07171 0.00000 0.00005 -0.00003 0.00002 2.07173 R10 2.89004 -0.00001 -0.00010 0.00004 -0.00006 2.88998 R11 2.85400 0.00003 0.00006 0.00013 0.00019 2.85419 R12 2.07201 -0.00001 -0.00009 0.00005 -0.00004 2.07196 R13 2.06716 0.00000 0.00003 -0.00002 0.00001 2.06717 R14 2.85364 0.00003 0.00033 -0.00008 0.00025 2.85389 R15 2.99202 -0.00010 -0.00103 0.00011 -0.00092 2.99111 R16 2.05437 -0.00001 0.00003 -0.00004 -0.00001 2.05437 R17 2.06585 -0.00000 0.00001 -0.00001 0.00001 2.06585 R18 2.07012 -0.00003 -0.00013 0.00001 -0.00012 2.06999 R19 1.84391 -0.00002 -0.00010 0.00009 -0.00001 1.84390 R20 1.84438 -0.00002 -0.00008 0.00008 -0.00000 1.84438 R21 2.06419 0.00000 -0.00001 0.00002 0.00001 2.06420 R22 2.06533 -0.00000 0.00000 -0.00001 -0.00000 2.06532 R23 2.06737 -0.00000 0.00001 -0.00001 0.00000 2.06737 A1 1.94683 0.00001 0.00004 0.00013 0.00018 1.94701 A2 1.91387 0.00000 -0.00007 0.00002 -0.00005 1.91382 A3 1.92855 -0.00000 0.00007 0.00003 0.00010 1.92865 A4 1.91509 -0.00001 -0.00007 -0.00006 -0.00012 1.91497 A5 1.89878 -0.00001 -0.00001 -0.00010 -0.00010 1.89868 A6 1.85859 0.00000 0.00003 -0.00004 -0.00001 1.85858 A7 1.95599 0.00000 -0.00015 0.00001 -0.00013 1.95586 A8 1.91209 -0.00000 0.00004 0.00003 0.00008 1.91216 A9 1.91676 0.00000 0.00002 -0.00000 0.00002 1.91678 A10 1.90452 -0.00000 0.00003 -0.00005 -0.00002 1.90450 A11 1.91083 0.00000 0.00006 -0.00001 0.00006 1.91089 A12 1.86119 -0.00000 -0.00001 0.00001 0.00001 1.86120 A13 1.92582 0.00000 -0.00002 0.00003 0.00002 1.92583 A14 1.88160 -0.00000 -0.00004 -0.00006 -0.00010 1.88151 A15 1.95695 -0.00000 0.00001 0.00006 0.00007 1.95702 A16 1.88536 -0.00001 -0.00002 -0.00003 -0.00005 1.88531 A17 1.92856 0.00000 0.00001 0.00003 0.00004 1.92860 A18 1.88303 0.00000 0.00006 -0.00004 0.00002 1.88305 A19 1.99452 0.00001 0.00007 0.00010 0.00017 1.99469 A20 1.91545 0.00001 0.00018 -0.00019 -0.00001 1.91545 A21 1.94500 -0.00001 -0.00023 0.00008 -0.00015 1.94485 A22 1.83025 -0.00001 -0.00032 0.00018 -0.00013 1.83011 A23 1.92634 0.00001 0.00013 -0.00004 0.00009 1.92643 A24 1.84261 0.00000 0.00018 -0.00016 0.00003 1.84264 A25 2.01076 -0.00001 -0.00020 -0.00002 -0.00021 2.01055 A26 1.84340 0.00003 0.00021 0.00030 0.00051 1.84391 A27 1.97204 -0.00000 -0.00025 0.00000 -0.00024 1.97180 A28 1.84458 -0.00002 0.00012 -0.00010 0.00003 1.84461 A29 1.97253 0.00001 -0.00007 -0.00005 -0.00011 1.97241 A30 1.79639 -0.00001 0.00029 -0.00013 0.00017 1.79656 A31 1.97768 -0.00000 -0.00005 -0.00003 -0.00008 1.97761 A32 1.95428 -0.00001 -0.00039 0.00004 -0.00035 1.95392 A33 1.92158 0.00001 0.00016 0.00005 0.00021 1.92179 A34 1.92911 0.00001 0.00009 -0.00008 0.00001 1.92912 A35 1.82775 -0.00000 0.00001 0.00001 0.00002 1.82776 A36 1.84448 0.00001 0.00024 0.00001 0.00025 1.84473 A37 1.95653 -0.00006 -0.00086 0.00022 -0.00063 1.95589 A38 1.95625 -0.00000 -0.00036 0.00026 -0.00009 1.95616 A39 1.88117 0.00003 -0.00022 0.00031 0.00010 1.88127 A40 1.93288 0.00000 -0.00004 0.00007 0.00003 1.93291 A41 1.94286 0.00001 0.00006 0.00001 0.00007 1.94293 A42 1.93639 -0.00000 0.00001 -0.00003 -0.00002 1.93637 A43 1.88317 -0.00000 0.00002 -0.00003 -0.00000 1.88317 A44 1.88315 -0.00000 -0.00001 -0.00002 -0.00003 1.88312 A45 1.88310 -0.00000 -0.00003 -0.00002 -0.00005 1.88305 D1 -0.97680 0.00000 -0.00019 0.00010 -0.00009 -0.97689 D2 1.13980 -0.00000 -0.00022 0.00007 -0.00015 1.13965 D3 -3.10468 -0.00000 -0.00019 0.00011 -0.00009 -3.10476 D4 1.14833 0.00000 -0.00030 0.00014 -0.00016 1.14817 D5 -3.01826 -0.00000 -0.00032 0.00010 -0.00022 -3.01848 D6 -0.97955 -0.00000 -0.00029 0.00014 -0.00016 -0.97971 D7 -3.09134 0.00001 -0.00026 0.00012 -0.00014 -3.09148 D8 -0.97474 0.00000 -0.00029 0.00008 -0.00020 -0.97494 D9 1.06397 0.00000 -0.00026 0.00012 -0.00014 1.06383 D10 0.87358 0.00001 0.00019 -0.00000 0.00019 0.87377 D11 3.07005 0.00001 -0.00005 -0.00009 -0.00015 3.06990 D12 -1.16662 0.00001 0.00010 -0.00003 0.00007 -1.16654 D13 -1.25084 0.00000 0.00030 -0.00008 0.00022 -1.25062 D14 0.94562 -0.00000 0.00005 -0.00017 -0.00012 0.94551 D15 2.99214 0.00000 0.00021 -0.00010 0.00010 2.99225 D16 3.00537 0.00001 0.00030 0.00006 0.00036 3.00572 D17 -1.08135 0.00000 0.00005 -0.00004 0.00002 -1.08134 D18 0.96517 0.00001 0.00021 0.00003 0.00024 0.96540 D19 0.96540 -0.00001 0.00015 -0.00025 -0.00009 0.96531 D20 -1.08978 -0.00000 0.00022 -0.00019 0.00002 -1.08976 D21 3.12322 -0.00000 0.00016 -0.00014 0.00002 3.12324 D22 -1.15555 -0.00001 0.00017 -0.00026 -0.00009 -1.15564 D23 3.07245 -0.00000 0.00024 -0.00021 0.00003 3.07248 D24 1.00227 -0.00000 0.00018 -0.00016 0.00002 1.00229 D25 3.09666 -0.00001 0.00013 -0.00024 -0.00011 3.09655 D26 1.04148 0.00000 0.00019 -0.00019 -0.00000 1.04148 D27 -1.02870 0.00000 0.00014 -0.00014 -0.00001 -1.02871 D28 -0.87165 0.00000 -0.00023 0.00018 -0.00005 -0.87170 D29 1.17821 -0.00000 -0.00047 0.00035 -0.00012 1.17809 D30 -3.07028 -0.00000 -0.00027 0.00009 -0.00018 -3.07046 D31 1.18122 -0.00000 -0.00030 0.00011 -0.00019 1.18104 D32 -3.05211 -0.00000 -0.00054 0.00028 -0.00026 -3.05236 D33 -1.01741 -0.00001 -0.00034 0.00002 -0.00032 -1.01772 D34 -3.04582 -0.00000 -0.00024 0.00006 -0.00017 -3.04599 D35 -0.99597 -0.00000 -0.00047 0.00023 -0.00024 -0.99621 D36 1.03873 -0.00000 -0.00027 -0.00003 -0.00030 1.03843 D37 1.02181 -0.00000 -0.00015 -0.00013 -0.00028 1.02153 D38 3.11688 -0.00000 -0.00011 -0.00011 -0.00022 3.11666 D39 -1.06896 -0.00000 -0.00011 -0.00014 -0.00025 -1.06921 D40 -3.10509 0.00000 -0.00016 -0.00003 -0.00019 -3.10528 D41 -1.01002 0.00000 -0.00012 -0.00000 -0.00012 -1.01015 D42 1.08732 0.00000 -0.00012 -0.00003 -0.00015 1.08716 D43 -1.04752 -0.00000 -0.00015 -0.00007 -0.00022 -1.04774 D44 1.04755 0.00000 -0.00011 -0.00004 -0.00016 1.04739 D45 -3.13830 -0.00000 -0.00011 -0.00008 -0.00019 -3.13848 D46 0.80084 0.00000 0.00010 -0.00009 0.00001 0.80085 D47 -1.22767 0.00001 -0.00009 -0.00016 -0.00025 -1.22792 D48 3.10473 0.00000 -0.00044 -0.00018 -0.00062 3.10411 D49 -1.29726 -0.00000 0.00005 -0.00004 0.00001 -1.29725 D50 2.95741 0.00000 -0.00013 -0.00011 -0.00024 2.95716 D51 1.00662 -0.00000 -0.00048 -0.00013 -0.00061 1.00601 D52 3.00919 -0.00000 -0.00005 0.00006 0.00001 3.00920 D53 0.98068 0.00000 -0.00024 -0.00001 -0.00024 0.98043 D54 -0.97011 -0.00000 -0.00058 -0.00003 -0.00062 -0.97072 D55 -0.79292 -0.00000 -0.00005 0.00007 0.00002 -0.79290 D56 -3.00274 0.00001 0.00045 0.00010 0.00055 -3.00220 D57 1.30161 -0.00000 0.00013 0.00012 0.00025 1.30186 D58 1.23492 0.00002 0.00019 0.00036 0.00055 1.23547 D59 -0.97490 0.00003 0.00068 0.00039 0.00107 -0.97383 D60 -2.95373 0.00002 0.00037 0.00041 0.00078 -2.95295 D61 -3.09657 0.00000 0.00057 0.00013 0.00071 -3.09587 D62 0.97679 0.00001 0.00107 0.00016 0.00123 0.97802 D63 -1.00204 0.00000 0.00075 0.00019 0.00094 -1.00111 D64 -3.14149 0.00000 0.00122 0.00037 0.00160 -3.13990 D65 -1.02326 -0.00001 0.00009 0.00112 0.00120 -1.02206 D66 1.00299 0.00001 0.00127 0.00029 0.00157 1.00456 D67 3.12123 0.00000 0.00014 0.00104 0.00118 3.12241 D68 -1.06977 0.00001 0.00116 0.00044 0.00161 -1.06816 D69 1.04847 0.00000 0.00003 0.00119 0.00122 1.04968 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003892 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.443190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007698 -0.000633 -0.005191 2 6 0 0.000334 -0.001967 1.526723 3 6 0 1.426679 -0.005867 2.096124 4 6 0 2.230351 1.178400 1.533084 5 6 0 2.168873 1.312241 0.029909 6 6 0 0.789959 1.179472 -0.571518 7 1 0 0.849119 1.146684 -1.662626 8 1 0 0.288918 2.123181 -0.330152 9 8 0 3.004086 0.095220 -0.541595 10 1 0 3.026881 0.092230 -1.517076 11 1 0 3.926193 0.100720 -0.221800 12 1 0 2.713162 2.176798 -0.341751 13 1 0 1.819929 2.120172 1.916218 14 1 0 3.270446 1.152274 1.870923 15 1 0 1.914819 -0.932119 1.771051 16 6 0 1.436616 0.018797 3.625202 17 1 0 0.897874 -0.841085 4.029594 18 1 0 2.456698 -0.009633 4.016486 19 1 0 0.956174 0.925377 4.004853 20 1 0 -0.532145 0.882507 1.897523 21 1 0 -0.543519 -0.873889 1.899540 22 1 0 0.410774 -0.941124 -0.376239 23 1 0 -1.030954 0.053362 -0.382216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531936 0.000000 3 C 2.544207 1.535803 0.000000 4 C 2.960621 2.523150 1.537983 0.000000 5 C 2.542112 2.944513 2.560762 1.510374 0.000000 6 C 1.532850 2.534151 2.987767 2.550311 1.510214 7 H 2.190334 3.494537 3.973682 3.481577 2.152635 8 H 2.168909 2.836815 3.422595 2.851916 2.078822 9 O 3.060680 3.648275 3.075060 2.465003 1.582826 10 H 3.391620 4.293434 3.952908 3.334322 2.148898 11 H 3.941154 4.298866 3.410529 2.667751 2.149259 12 H 3.501079 3.949386 3.516006 2.178282 1.087125 13 H 3.395563 2.822429 2.169574 1.096436 2.081508 14 H 3.949080 3.484879 2.188946 1.093899 2.151368 15 H 2.778268 2.142459 1.096310 2.147203 2.851888 16 C 3.907196 2.543020 1.529309 2.520248 3.890415 17 H 4.219706 2.788201 2.171528 3.476547 4.716962 18 H 4.716696 3.497528 2.179162 2.762235 4.209868 19 H 4.226937 2.813312 2.175278 2.792344 4.173785 20 H 2.162245 1.096960 2.160010 2.802098 3.311820 21 H 2.162796 1.093168 2.161895 3.469948 3.953702 22 H 1.094221 2.161421 2.831845 3.383601 2.886784 23 H 1.091840 2.170407 3.490793 3.945909 3.463166 6 7 8 9 10 6 C 0.000000 7 H 1.093202 0.000000 8 H 1.095394 1.744379 0.000000 9 O 2.465534 2.646918 3.395508 0.000000 10 H 2.660825 2.423985 3.609708 0.975752 0.000000 11 H 3.334962 3.555054 4.163155 0.976002 1.576887 12 H 2.178569 2.506093 2.424864 2.111289 2.413551 13 H 2.852119 3.833833 2.718488 3.397573 4.166147 14 H 3.481246 4.283553 3.831044 2.647367 3.558307 15 H 3.348396 4.152984 4.048884 2.755042 3.619081 16 C 4.402021 5.438603 4.624983 4.452527 5.383062 17 H 5.026384 6.029509 5.307079 5.119430 6.014092 18 H 5.024119 6.014457 5.304850 4.592029 5.563793 19 H 4.586432 5.672808 4.546672 5.055026 5.955976 20 H 2.816436 3.827838 2.678797 4.367385 4.995066 21 H 3.478590 4.325643 3.827128 4.414048 5.035316 22 H 2.163063 2.491161 3.067073 2.797610 3.035349 23 H 2.149344 2.523782 2.455386 4.038404 4.213720 11 12 13 14 15 11 H 0.000000 12 H 2.407474 0.000000 13 H 3.617410 2.428887 0.000000 14 H 2.432130 2.501228 1.744385 0.000000 15 H 3.013941 3.842739 3.057214 2.488452 0.000000 16 C 4.583026 4.692893 2.735568 2.779424 2.137942 17 H 5.303967 5.613515 3.753077 3.776565 2.478605 18 H 4.487167 4.882672 3.058214 2.572092 2.487286 19 H 5.231221 4.852424 2.556561 3.156105 3.059275 20 H 4.997950 4.149886 2.657897 3.812241 3.049016 21 H 5.042646 4.993601 3.814521 4.318853 2.462382 22 H 3.669804 3.876031 4.075857 4.196400 2.621657 23 H 4.959968 4.304535 4.205001 4.978583 3.779591 16 17 18 19 20 16 C 0.000000 17 H 1.092325 0.000000 18 H 1.092922 1.766753 0.000000 19 H 1.094005 1.767597 1.768037 0.000000 20 H 2.758059 3.092160 3.770823 2.580265 0.000000 21 H 2.774119 2.572124 3.772228 3.149409 1.756435 22 H 4.240911 4.433806 4.934522 4.793250 3.063449 23 H 4.706325 4.897396 5.613935 4.894431 2.476591 21 22 23 21 H 0.000000 22 H 2.468677 0.000000 23 H 2.510737 1.751462 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.542579 1.663522 -0.344568 2 6 0 -0.930990 1.303885 -0.129895 3 6 0 -1.187120 -0.201556 -0.293411 4 6 0 -0.272168 -1.004720 0.646367 5 6 0 1.186016 -0.617815 0.574032 6 6 0 1.458731 0.867467 0.591697 7 1 0 2.515679 1.065564 0.394948 8 1 0 1.289123 1.169315 1.630931 9 8 0 1.694119 -1.129545 -0.834975 10 1 0 2.637502 -0.926933 -0.980123 11 1 0 1.576461 -2.092751 -0.939714 12 1 0 1.807341 -1.172306 1.272843 13 1 0 -0.560013 -0.822558 1.688545 14 1 0 -0.388530 -2.081609 0.493445 15 1 0 -0.936500 -0.474055 -1.325317 16 6 0 -2.653003 -0.565841 -0.054102 17 1 0 -3.303885 -0.024843 -0.744644 18 1 0 -2.825338 -1.635413 -0.198316 19 1 0 -2.958046 -0.310686 0.965060 20 1 0 -1.242072 1.614186 0.875223 21 1 0 -1.554632 1.858672 -0.835799 22 1 0 0.820664 1.470651 -1.385139 23 1 0 0.705020 2.729470 -0.172861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8030396 1.6682332 1.2735096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.8596589481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.80D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000027 0.000009 -0.000101 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1486 456. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1512 1177. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930549214 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004684 -0.000007946 0.000011762 2 6 -0.000001674 -0.000000155 -0.000008555 3 6 0.000002186 -0.000000424 0.000000390 4 6 -0.000006696 0.000000597 -0.000008882 5 6 0.000007081 -0.000011412 0.000001708 6 6 -0.000001155 -0.000007781 -0.000000892 7 1 -0.000002240 -0.000012065 0.000001383 8 1 -0.000006226 -0.000006659 -0.000005754 9 8 0.000004013 0.000022803 -0.000004185 10 1 0.000002478 0.000002144 0.000011649 11 1 -0.000001276 -0.000001136 0.000006552 12 1 -0.000002840 0.000003587 0.000001016 13 1 -0.000007421 0.000007214 -0.000002332 14 1 -0.000003103 0.000010423 -0.000000678 15 1 0.000005375 0.000000830 0.000002990 16 6 0.000001041 0.000008180 -0.000003773 17 1 0.000000991 0.000004262 0.000002482 18 1 -0.000001952 0.000009530 0.000001701 19 1 -0.000005596 0.000005375 -0.000000268 20 1 -0.000002649 -0.000005335 -0.000002130 21 1 0.000005330 -0.000005666 -0.000000636 22 1 0.000008507 -0.000004670 -0.000000336 23 1 0.000001141 -0.000011696 -0.000003214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022803 RMS 0.000006127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014471 RMS 0.000002609 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.42D-07 DEPred=-1.44D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.71D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00307 0.00370 0.00473 0.00501 0.00580 Eigenvalues --- 0.01688 0.01846 0.02519 0.03395 0.03482 Eigenvalues --- 0.03553 0.03920 0.04578 0.04782 0.04800 Eigenvalues --- 0.04848 0.05463 0.05499 0.05553 0.05696 Eigenvalues --- 0.06121 0.06363 0.07267 0.08095 0.08213 Eigenvalues --- 0.08386 0.08518 0.08765 0.09441 0.12040 Eigenvalues --- 0.12916 0.14147 0.14710 0.15353 0.16001 Eigenvalues --- 0.16007 0.16014 0.16315 0.17458 0.17980 Eigenvalues --- 0.19925 0.27297 0.27717 0.27980 0.29143 Eigenvalues --- 0.29300 0.29431 0.29890 0.33876 0.34034 Eigenvalues --- 0.34057 0.34074 0.34148 0.34241 0.34264 Eigenvalues --- 0.34281 0.34307 0.34374 0.34397 0.34421 Eigenvalues --- 0.34484 0.39910 0.41319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.93231661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51152 -0.46046 -0.09123 0.04951 -0.00236 RFO-DIIS coefs: -0.00697 Iteration 1 RMS(Cart)= 0.00019083 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 -0.00001 -0.00002 -0.00003 -0.00005 2.89489 R2 2.89667 -0.00000 0.00002 -0.00002 -0.00000 2.89666 R3 2.06778 -0.00000 0.00001 -0.00001 0.00000 2.06778 R4 2.06328 0.00000 -0.00001 0.00002 0.00001 2.06329 R5 2.90225 0.00000 0.00002 -0.00002 -0.00000 2.90225 R6 2.07295 0.00000 -0.00001 0.00001 0.00000 2.07295 R7 2.06579 -0.00000 -0.00001 0.00001 -0.00000 2.06578 R8 2.90637 -0.00000 0.00001 -0.00002 -0.00001 2.90636 R9 2.07173 0.00000 0.00001 -0.00000 0.00001 2.07174 R10 2.88998 -0.00000 -0.00004 0.00002 -0.00002 2.88996 R11 2.85419 -0.00001 0.00004 -0.00005 -0.00001 2.85418 R12 2.07196 0.00000 -0.00001 0.00002 0.00001 2.07197 R13 2.06717 -0.00000 -0.00000 0.00001 0.00000 2.06717 R14 2.85389 0.00000 0.00008 -0.00002 0.00007 2.85396 R15 2.99111 -0.00001 -0.00038 0.00007 -0.00031 2.99079 R16 2.05437 0.00000 -0.00003 0.00004 0.00001 2.05438 R17 2.06585 -0.00000 -0.00001 -0.00000 -0.00001 2.06584 R18 2.06999 0.00000 -0.00005 0.00004 -0.00001 2.06998 R19 1.84390 -0.00001 -0.00008 0.00008 -0.00001 1.84390 R20 1.84438 -0.00000 -0.00009 0.00010 0.00001 1.84439 R21 2.06420 0.00000 -0.00000 0.00000 0.00000 2.06420 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.06737 0.00000 -0.00000 0.00001 0.00001 2.06737 A1 1.94701 -0.00000 0.00011 -0.00008 0.00003 1.94704 A2 1.91382 0.00000 -0.00001 0.00002 0.00001 1.91383 A3 1.92865 0.00000 0.00006 -0.00004 0.00002 1.92867 A4 1.91497 -0.00000 -0.00006 0.00001 -0.00005 1.91492 A5 1.89868 -0.00000 -0.00010 0.00009 -0.00001 1.89867 A6 1.85858 0.00000 -0.00000 0.00000 -0.00000 1.85858 A7 1.95586 -0.00000 -0.00007 0.00003 -0.00004 1.95582 A8 1.91216 0.00000 0.00004 -0.00000 0.00003 1.91219 A9 1.91678 0.00000 0.00001 -0.00002 -0.00001 1.91677 A10 1.90450 0.00000 -0.00001 0.00002 0.00001 1.90451 A11 1.91089 -0.00000 0.00002 -0.00003 -0.00000 1.91089 A12 1.86120 0.00000 0.00001 0.00000 0.00001 1.86121 A13 1.92583 0.00000 0.00001 -0.00003 -0.00002 1.92581 A14 1.88151 -0.00000 -0.00003 0.00004 0.00001 1.88151 A15 1.95702 0.00000 0.00005 -0.00005 0.00000 1.95702 A16 1.88531 0.00000 -0.00002 0.00004 0.00003 1.88533 A17 1.92860 -0.00000 -0.00003 -0.00000 -0.00003 1.92857 A18 1.88305 0.00000 0.00001 0.00000 0.00001 1.88306 A19 1.99469 0.00000 0.00008 -0.00005 0.00003 1.99472 A20 1.91545 0.00000 0.00002 -0.00002 0.00001 1.91545 A21 1.94485 0.00000 -0.00005 0.00005 -0.00000 1.94485 A22 1.83011 -0.00000 -0.00009 0.00009 -0.00000 1.83011 A23 1.92643 -0.00000 0.00004 -0.00006 -0.00002 1.92641 A24 1.84264 -0.00000 -0.00000 -0.00000 -0.00001 1.84263 A25 2.01055 -0.00000 -0.00007 0.00002 -0.00006 2.01049 A26 1.84391 0.00000 0.00010 -0.00002 0.00009 1.84400 A27 1.97180 -0.00000 -0.00006 -0.00003 -0.00010 1.97170 A28 1.84461 -0.00000 0.00000 0.00001 0.00002 1.84463 A29 1.97241 0.00000 0.00002 -0.00000 0.00001 1.97242 A30 1.79656 -0.00000 0.00005 0.00002 0.00007 1.79663 A31 1.97761 0.00000 -0.00004 0.00005 0.00001 1.97761 A32 1.95392 -0.00000 -0.00015 0.00005 -0.00010 1.95382 A33 1.92179 -0.00000 0.00013 -0.00011 0.00002 1.92182 A34 1.92912 0.00000 0.00001 0.00000 0.00001 1.92912 A35 1.82776 0.00000 -0.00002 0.00007 0.00005 1.82781 A36 1.84473 0.00000 0.00010 -0.00007 0.00003 1.84476 A37 1.95589 -0.00000 -0.00017 0.00017 0.00001 1.95590 A38 1.95616 0.00001 0.00011 0.00004 0.00015 1.95631 A39 1.88127 0.00000 0.00015 -0.00005 0.00012 1.88139 A40 1.93291 0.00000 -0.00001 0.00001 0.00001 1.93292 A41 1.94293 -0.00000 0.00004 -0.00004 0.00000 1.94294 A42 1.93637 0.00000 -0.00000 0.00001 0.00001 1.93638 A43 1.88317 0.00000 -0.00000 -0.00000 -0.00000 1.88316 A44 1.88312 -0.00000 -0.00001 0.00000 -0.00001 1.88311 A45 1.88305 0.00000 -0.00002 0.00002 -0.00000 1.88305 D1 -0.97689 -0.00000 -0.00001 -0.00002 -0.00003 -0.97692 D2 1.13965 0.00000 -0.00003 0.00002 -0.00002 1.13963 D3 -3.10476 0.00000 0.00000 0.00001 0.00001 -3.10475 D4 1.14817 -0.00000 -0.00002 -0.00005 -0.00007 1.14810 D5 -3.01848 -0.00000 -0.00005 -0.00001 -0.00005 -3.01853 D6 -0.97971 -0.00000 -0.00001 -0.00002 -0.00003 -0.97973 D7 -3.09148 -0.00000 0.00000 -0.00006 -0.00005 -3.09154 D8 -0.97494 0.00000 -0.00003 -0.00001 -0.00004 -0.97499 D9 1.06383 0.00000 0.00001 -0.00003 -0.00001 1.06381 D10 0.87377 0.00000 0.00005 -0.00005 -0.00000 0.87377 D11 3.06990 0.00000 -0.00010 0.00003 -0.00007 3.06983 D12 -1.16654 -0.00000 0.00002 -0.00010 -0.00008 -1.16663 D13 -1.25062 -0.00000 0.00004 -0.00004 0.00000 -1.25062 D14 0.94551 0.00000 -0.00011 0.00004 -0.00007 0.94544 D15 2.99225 -0.00000 0.00000 -0.00008 -0.00008 2.99217 D16 3.00572 0.00000 0.00013 -0.00009 0.00004 3.00576 D17 -1.08134 0.00000 -0.00002 -0.00001 -0.00003 -1.08137 D18 0.96540 -0.00000 0.00010 -0.00014 -0.00004 0.96536 D19 0.96531 0.00000 -0.00006 0.00012 0.00005 0.96536 D20 -1.08976 -0.00000 -0.00003 0.00006 0.00002 -1.08974 D21 3.12324 -0.00000 -0.00006 0.00006 0.00000 3.12324 D22 -1.15564 0.00000 -0.00006 0.00009 0.00003 -1.15561 D23 3.07248 -0.00000 -0.00003 0.00003 -0.00000 3.07247 D24 1.00229 -0.00000 -0.00005 0.00003 -0.00002 1.00227 D25 3.09655 0.00000 -0.00009 0.00009 0.00001 3.09655 D26 1.04148 -0.00000 -0.00005 0.00003 -0.00002 1.04145 D27 -1.02871 -0.00000 -0.00008 0.00003 -0.00005 -1.02875 D28 -0.87170 -0.00000 -0.00002 -0.00006 -0.00008 -0.87178 D29 1.17809 -0.00000 -0.00007 0.00001 -0.00007 1.17802 D30 -3.07046 -0.00000 -0.00009 0.00002 -0.00007 -3.07053 D31 1.18104 -0.00000 -0.00006 -0.00000 -0.00007 1.18097 D32 -3.05236 -0.00000 -0.00011 0.00006 -0.00005 -3.05242 D33 -1.01772 0.00000 -0.00014 0.00008 -0.00006 -1.01778 D34 -3.04599 -0.00000 -0.00007 0.00002 -0.00005 -3.04605 D35 -0.99621 -0.00000 -0.00012 0.00009 -0.00003 -0.99624 D36 1.03843 0.00000 -0.00014 0.00010 -0.00004 1.03839 D37 1.02153 0.00000 -0.00013 0.00005 -0.00008 1.02145 D38 3.11666 -0.00000 -0.00011 0.00003 -0.00008 3.11658 D39 -1.06921 0.00000 -0.00011 0.00003 -0.00008 -1.06929 D40 -3.10528 -0.00000 -0.00010 -0.00003 -0.00013 -3.10540 D41 -1.01015 -0.00000 -0.00008 -0.00005 -0.00012 -1.01027 D42 1.08716 -0.00000 -0.00008 -0.00004 -0.00012 1.08704 D43 -1.04774 -0.00000 -0.00013 0.00003 -0.00010 -1.04784 D44 1.04739 -0.00000 -0.00010 0.00001 -0.00010 1.04729 D45 -3.13848 -0.00000 -0.00010 0.00001 -0.00009 -3.13858 D46 0.80085 -0.00000 0.00001 0.00001 0.00001 0.80086 D47 -1.22792 0.00000 -0.00003 -0.00001 -0.00004 -1.22796 D48 3.10411 0.00000 -0.00012 -0.00001 -0.00013 3.10398 D49 -1.29725 -0.00000 -0.00001 -0.00001 -0.00001 -1.29726 D50 2.95716 -0.00000 -0.00004 -0.00002 -0.00006 2.95710 D51 1.00601 -0.00000 -0.00013 -0.00002 -0.00015 1.00585 D52 3.00920 -0.00000 0.00003 -0.00002 0.00001 3.00921 D53 0.98043 0.00000 -0.00000 -0.00003 -0.00004 0.98040 D54 -0.97072 0.00000 -0.00010 -0.00004 -0.00013 -0.97085 D55 -0.79290 0.00000 0.00003 0.00002 0.00005 -0.79285 D56 -3.00220 0.00000 0.00026 -0.00009 0.00018 -3.00202 D57 1.30186 0.00000 0.00016 -0.00004 0.00011 1.30197 D58 1.23547 0.00000 0.00012 0.00002 0.00014 1.23561 D59 -0.97383 0.00000 0.00035 -0.00009 0.00027 -0.97356 D60 -2.95295 0.00000 0.00025 -0.00004 0.00020 -2.95275 D61 -3.09587 0.00000 0.00019 0.00005 0.00024 -3.09562 D62 0.97802 0.00000 0.00042 -0.00005 0.00037 0.97839 D63 -1.00111 0.00000 0.00032 -0.00001 0.00030 -1.00080 D64 -3.13990 -0.00000 0.00065 0.00007 0.00072 -3.13918 D65 -1.02206 0.00000 0.00083 0.00015 0.00098 -1.02107 D66 1.00456 0.00000 0.00068 0.00005 0.00073 1.00529 D67 3.12241 0.00001 0.00087 0.00013 0.00099 3.12340 D68 -1.06816 -0.00000 0.00064 0.00003 0.00068 -1.06748 D69 1.04968 0.00000 0.00083 0.00012 0.00094 1.05063 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-8.577301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,20) 1.097 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0932 -DE/DX = 0.0 ! ! R8 R(3,4) 1.538 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5293 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5104 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5102 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5828 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0954 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9758 -DE/DX = 0.0 ! ! R20 R(9,11) 0.976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0923 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,19) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5552 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.654 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.5034 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.7198 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.7861 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0625 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5587 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.8235 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.1196 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.486 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.6387 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.342 -DE/DX = 0.0 ! ! A14 A(2,3,15) 107.8024 -DE/DX = 0.0 ! ! A15 A(2,3,16) 112.1287 -DE/DX = 0.0 ! ! A16 A(4,3,15) 108.02 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.5008 -DE/DX = 0.0 ! ! A18 A(15,3,16) 107.8908 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.2871 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.747 -DE/DX = 0.0 ! ! A21 A(3,4,14) 111.4319 -DE/DX = 0.0 ! ! A22 A(5,4,13) 104.8577 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.3763 -DE/DX = 0.0 ! ! A24 A(13,4,14) 105.5755 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.196 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.6483 -DE/DX = 0.0 ! ! A27 A(4,5,12) 112.9755 -DE/DX = 0.0 ! ! A28 A(6,5,9) 105.6886 -DE/DX = 0.0 ! ! A29 A(6,5,12) 113.0109 -DE/DX = 0.0 ! ! A30 A(9,5,12) 102.9352 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.3085 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.9516 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.1107 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.5303 -DE/DX = 0.0 ! ! A35 A(5,6,8) 104.7231 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.695 -DE/DX = 0.0 ! ! A37 A(5,9,10) 112.0644 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.0796 -DE/DX = 0.0 ! ! A39 A(10,9,11) 107.789 -DE/DX = 0.0 ! ! A40 A(3,16,17) 110.7479 -DE/DX = 0.0 ! ! A41 A(3,16,18) 111.3219 -DE/DX = 0.0 ! ! A42 A(3,16,19) 110.9459 -DE/DX = 0.0 ! ! A43 A(17,16,18) 107.8975 -DE/DX = 0.0 ! ! A44 A(17,16,19) 107.8947 -DE/DX = 0.0 ! ! A45 A(18,16,19) 107.8909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.9716 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.2971 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.8899 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 65.7853 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.946 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.133 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -177.1289 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.8602 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.9528 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.0635 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.8924 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.8381 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.6553 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.1735 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 171.4431 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.2152 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.956 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.3136 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.3081 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -62.4389 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 178.9484 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.2131 -DE/DX = 0.0 ! ! D23 D(20,2,3,15) 176.0399 -DE/DX = 0.0 ! ! D24 D(20,2,3,16) 57.4271 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.4192 -DE/DX = 0.0 ! ! D26 D(21,2,3,15) 59.6722 -DE/DX = 0.0 ! ! D27 D(21,2,3,16) -58.9406 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -49.9445 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 67.4995 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -175.9242 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 67.6684 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -174.8876 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -58.3113 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -174.5226 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -57.0787 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 59.4976 -DE/DX = 0.0 ! ! D37 D(2,3,16,17) 58.5294 -DE/DX = 0.0 ! ! D38 D(2,3,16,18) 178.5716 -DE/DX = 0.0 ! ! D39 D(2,3,16,19) -61.2614 -DE/DX = 0.0 ! ! D40 D(4,3,16,17) -177.9194 -DE/DX = 0.0 ! ! D41 D(4,3,16,18) -57.8771 -DE/DX = 0.0 ! ! D42 D(4,3,16,19) 62.2898 -DE/DX = 0.0 ! ! D43 D(15,3,16,17) -60.0312 -DE/DX = 0.0 ! ! D44 D(15,3,16,18) 60.0111 -DE/DX = 0.0 ! ! D45 D(15,3,16,19) -179.8219 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 45.8852 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.3548 -DE/DX = 0.0 ! ! D48 D(3,4,5,12) 177.8522 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -74.3271 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 169.4329 -DE/DX = 0.0 ! ! D51 D(13,4,5,12) 57.6399 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) 172.4147 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 56.1747 -DE/DX = 0.0 ! ! D54 D(14,4,5,12) -55.6183 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -45.4297 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -172.0133 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 74.5912 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 70.7873 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.7962 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -169.1918 -DE/DX = 0.0 ! ! D61 D(12,5,6,1) -177.38 -DE/DX = 0.0 ! ! D62 D(12,5,6,7) 56.0364 -DE/DX = 0.0 ! ! D63 D(12,5,6,8) -57.3591 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) -179.903 -DE/DX = 0.0 ! ! D65 D(4,5,9,11) -58.5595 -DE/DX = 0.0 ! ! D66 D(6,5,9,10) 57.5572 -DE/DX = 0.0 ! ! D67 D(6,5,9,11) 178.9006 -DE/DX = 0.0 ! ! D68 D(12,5,9,10) -61.201 -DE/DX = 0.0 ! ! D69 D(12,5,9,11) 60.1424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007698 -0.000633 -0.005191 2 6 0 0.000334 -0.001967 1.526723 3 6 0 1.426679 -0.005867 2.096124 4 6 0 2.230351 1.178400 1.533084 5 6 0 2.168873 1.312241 0.029909 6 6 0 0.789959 1.179472 -0.571518 7 1 0 0.849119 1.146684 -1.662626 8 1 0 0.288918 2.123181 -0.330152 9 8 0 3.004086 0.095220 -0.541595 10 1 0 3.026881 0.092230 -1.517076 11 1 0 3.926193 0.100720 -0.221800 12 1 0 2.713162 2.176798 -0.341751 13 1 0 1.819929 2.120172 1.916218 14 1 0 3.270446 1.152274 1.870923 15 1 0 1.914819 -0.932119 1.771051 16 6 0 1.436616 0.018797 3.625202 17 1 0 0.897874 -0.841085 4.029594 18 1 0 2.456698 -0.009633 4.016486 19 1 0 0.956174 0.925377 4.004853 20 1 0 -0.532145 0.882507 1.897523 21 1 0 -0.543519 -0.873889 1.899540 22 1 0 0.410774 -0.941124 -0.376239 23 1 0 -1.030954 0.053362 -0.382216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531936 0.000000 3 C 2.544207 1.535803 0.000000 4 C 2.960621 2.523150 1.537983 0.000000 5 C 2.542112 2.944513 2.560762 1.510374 0.000000 6 C 1.532850 2.534151 2.987767 2.550311 1.510214 7 H 2.190334 3.494537 3.973682 3.481577 2.152635 8 H 2.168909 2.836815 3.422595 2.851916 2.078822 9 O 3.060680 3.648275 3.075060 2.465003 1.582826 10 H 3.391620 4.293434 3.952908 3.334322 2.148898 11 H 3.941154 4.298866 3.410529 2.667751 2.149259 12 H 3.501079 3.949386 3.516006 2.178282 1.087125 13 H 3.395563 2.822429 2.169574 1.096436 2.081508 14 H 3.949080 3.484879 2.188946 1.093899 2.151368 15 H 2.778268 2.142459 1.096310 2.147203 2.851888 16 C 3.907196 2.543020 1.529309 2.520248 3.890415 17 H 4.219706 2.788201 2.171528 3.476547 4.716962 18 H 4.716696 3.497528 2.179162 2.762235 4.209868 19 H 4.226937 2.813312 2.175278 2.792344 4.173785 20 H 2.162245 1.096960 2.160010 2.802098 3.311820 21 H 2.162796 1.093168 2.161895 3.469948 3.953702 22 H 1.094221 2.161421 2.831845 3.383601 2.886784 23 H 1.091840 2.170407 3.490793 3.945909 3.463166 6 7 8 9 10 6 C 0.000000 7 H 1.093202 0.000000 8 H 1.095394 1.744379 0.000000 9 O 2.465534 2.646918 3.395508 0.000000 10 H 2.660825 2.423985 3.609708 0.975752 0.000000 11 H 3.334962 3.555054 4.163155 0.976002 1.576887 12 H 2.178569 2.506093 2.424864 2.111289 2.413551 13 H 2.852119 3.833833 2.718488 3.397573 4.166147 14 H 3.481246 4.283553 3.831044 2.647367 3.558307 15 H 3.348396 4.152984 4.048884 2.755042 3.619081 16 C 4.402021 5.438603 4.624983 4.452527 5.383062 17 H 5.026384 6.029509 5.307079 5.119430 6.014092 18 H 5.024119 6.014457 5.304850 4.592029 5.563793 19 H 4.586432 5.672808 4.546672 5.055026 5.955976 20 H 2.816436 3.827838 2.678797 4.367385 4.995066 21 H 3.478590 4.325643 3.827128 4.414048 5.035316 22 H 2.163063 2.491161 3.067073 2.797610 3.035349 23 H 2.149344 2.523782 2.455386 4.038404 4.213720 11 12 13 14 15 11 H 0.000000 12 H 2.407474 0.000000 13 H 3.617410 2.428887 0.000000 14 H 2.432130 2.501228 1.744385 0.000000 15 H 3.013941 3.842739 3.057214 2.488452 0.000000 16 C 4.583026 4.692893 2.735568 2.779424 2.137942 17 H 5.303967 5.613515 3.753077 3.776565 2.478605 18 H 4.487167 4.882672 3.058214 2.572092 2.487286 19 H 5.231221 4.852424 2.556561 3.156105 3.059275 20 H 4.997950 4.149886 2.657897 3.812241 3.049016 21 H 5.042646 4.993601 3.814521 4.318853 2.462382 22 H 3.669804 3.876031 4.075857 4.196400 2.621657 23 H 4.959968 4.304535 4.205001 4.978583 3.779591 16 17 18 19 20 16 C 0.000000 17 H 1.092325 0.000000 18 H 1.092922 1.766753 0.000000 19 H 1.094005 1.767597 1.768037 0.000000 20 H 2.758059 3.092160 3.770823 2.580265 0.000000 21 H 2.774119 2.572124 3.772228 3.149409 1.756435 22 H 4.240911 4.433806 4.934522 4.793250 3.063449 23 H 4.706325 4.897396 5.613935 4.894431 2.476591 21 22 23 21 H 0.000000 22 H 2.468677 0.000000 23 H 2.510737 1.751462 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.542579 1.663522 -0.344568 2 6 0 -0.930990 1.303885 -0.129895 3 6 0 -1.187120 -0.201556 -0.293411 4 6 0 -0.272168 -1.004720 0.646367 5 6 0 1.186016 -0.617815 0.574032 6 6 0 1.458731 0.867467 0.591697 7 1 0 2.515679 1.065564 0.394948 8 1 0 1.289123 1.169315 1.630931 9 8 0 1.694119 -1.129545 -0.834975 10 1 0 2.637502 -0.926933 -0.980123 11 1 0 1.576461 -2.092751 -0.939714 12 1 0 1.807341 -1.172306 1.272843 13 1 0 -0.560013 -0.822558 1.688545 14 1 0 -0.388530 -2.081609 0.493445 15 1 0 -0.936500 -0.474055 -1.325317 16 6 0 -2.653003 -0.565841 -0.054102 17 1 0 -3.303885 -0.024843 -0.744644 18 1 0 -2.825338 -1.635413 -0.198316 19 1 0 -2.958046 -0.310686 0.965060 20 1 0 -1.242072 1.614186 0.875223 21 1 0 -1.554632 1.858672 -0.835799 22 1 0 0.820664 1.470651 -1.385139 23 1 0 0.705020 2.729470 -0.172861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8030396 1.6682332 1.2735096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28207 -10.28752 -10.19679 -10.19547 -10.18547 Alpha occ. eigenvalues -- -10.17782 -10.17101 -10.16204 -1.17115 -0.87055 Alpha occ. eigenvalues -- -0.79527 -0.77662 -0.70325 -0.66493 -0.65388 Alpha occ. eigenvalues -- -0.61709 -0.59819 -0.54162 -0.51580 -0.48113 Alpha occ. eigenvalues -- -0.46544 -0.44847 -0.44116 -0.41389 -0.40732 Alpha occ. eigenvalues -- -0.40278 -0.39378 -0.37682 -0.35576 -0.33499 Alpha occ. eigenvalues -- -0.32892 -0.32382 Alpha virt. eigenvalues -- -0.03554 0.00747 0.01274 0.01486 0.01747 Alpha virt. eigenvalues -- 0.02991 0.04241 0.04708 0.04981 0.05455 Alpha virt. eigenvalues -- 0.06621 0.07487 0.07938 0.08473 0.09026 Alpha virt. eigenvalues -- 0.09399 0.09777 0.11477 0.12052 0.12860 Alpha virt. eigenvalues -- 0.13219 0.13296 0.14790 0.15042 0.15785 Alpha virt. eigenvalues -- 0.16314 0.16610 0.17004 0.17247 0.17648 Alpha virt. eigenvalues -- 0.18185 0.18514 0.19280 0.19919 0.20501 Alpha virt. eigenvalues -- 0.21248 0.22142 0.22459 0.22972 0.24232 Alpha virt. eigenvalues -- 0.24654 0.25114 0.25734 0.26400 0.26557 Alpha virt. eigenvalues -- 0.27455 0.28202 0.29031 0.29908 0.31518 Alpha virt. eigenvalues -- 0.31777 0.32470 0.33020 0.33350 0.36356 Alpha virt. eigenvalues -- 0.39818 0.39919 0.41318 0.43929 0.44320 Alpha virt. eigenvalues -- 0.45070 0.46682 0.47799 0.50132 0.51131 Alpha virt. eigenvalues -- 0.51720 0.52493 0.53489 0.53998 0.54672 Alpha virt. eigenvalues -- 0.55847 0.56870 0.58286 0.58653 0.60416 Alpha virt. eigenvalues -- 0.61234 0.61900 0.63069 0.63387 0.64251 Alpha virt. eigenvalues -- 0.66055 0.67505 0.68285 0.68738 0.70440 Alpha virt. eigenvalues -- 0.70720 0.71400 0.72125 0.73983 0.74295 Alpha virt. eigenvalues -- 0.75270 0.76792 0.78602 0.81576 0.82771 Alpha virt. eigenvalues -- 0.84365 0.85432 0.87857 0.89673 0.92376 Alpha virt. eigenvalues -- 0.94119 0.94664 0.96104 0.96703 0.99838 Alpha virt. eigenvalues -- 1.01270 1.02192 1.05496 1.06110 1.07272 Alpha virt. eigenvalues -- 1.10336 1.11453 1.15638 1.18790 1.19779 Alpha virt. eigenvalues -- 1.20819 1.23055 1.24970 1.25532 1.26912 Alpha virt. eigenvalues -- 1.28210 1.29960 1.30230 1.32215 1.33320 Alpha virt. eigenvalues -- 1.34096 1.35062 1.36661 1.38190 1.38849 Alpha virt. eigenvalues -- 1.40006 1.41651 1.44311 1.46763 1.47167 Alpha virt. eigenvalues -- 1.49572 1.49830 1.50567 1.54229 1.59430 Alpha virt. eigenvalues -- 1.62528 1.69156 1.72685 1.73328 1.75817 Alpha virt. eigenvalues -- 1.76698 1.79405 1.81834 1.85375 1.86694 Alpha virt. eigenvalues -- 1.88578 1.93853 1.95113 1.96478 2.00354 Alpha virt. eigenvalues -- 2.02465 2.02948 2.06130 2.11213 2.12588 Alpha virt. eigenvalues -- 2.14099 2.15763 2.16669 2.19827 2.21073 Alpha virt. eigenvalues -- 2.22867 2.26296 2.27135 2.29530 2.32044 Alpha virt. eigenvalues -- 2.33212 2.35040 2.35142 2.36992 2.37996 Alpha virt. eigenvalues -- 2.40002 2.40994 2.43570 2.45120 2.46972 Alpha virt. eigenvalues -- 2.51308 2.52355 2.55062 2.56601 2.57505 Alpha virt. eigenvalues -- 2.60911 2.65014 2.67783 2.70094 2.73354 Alpha virt. eigenvalues -- 2.75724 2.77346 2.80946 2.82427 2.83992 Alpha virt. eigenvalues -- 2.84648 2.85797 2.86218 2.87219 2.92564 Alpha virt. eigenvalues -- 2.92936 2.95979 2.98591 3.01956 3.05225 Alpha virt. eigenvalues -- 3.16160 3.21176 3.26297 3.26768 3.28973 Alpha virt. eigenvalues -- 3.32228 3.33334 3.35292 3.37239 3.40614 Alpha virt. eigenvalues -- 3.42663 3.44691 3.45013 3.46861 3.48600 Alpha virt. eigenvalues -- 3.51282 3.53141 3.54212 3.55559 3.56983 Alpha virt. eigenvalues -- 3.58238 3.59109 3.60379 3.62932 3.64910 Alpha virt. eigenvalues -- 3.65831 3.67599 3.69436 3.72833 3.74730 Alpha virt. eigenvalues -- 3.76833 3.77456 3.79471 3.82499 3.86507 Alpha virt. eigenvalues -- 3.89981 3.92867 3.97668 4.06650 4.10440 Alpha virt. eigenvalues -- 4.22150 4.22845 4.24109 4.26287 4.27864 Alpha virt. eigenvalues -- 4.28795 4.37021 4.38606 4.41922 4.51671 Alpha virt. eigenvalues -- 4.53037 4.57280 4.59597 5.03057 5.46836 Alpha virt. eigenvalues -- 5.73910 6.87602 6.95067 6.97466 7.12452 Alpha virt. eigenvalues -- 7.18457 23.81810 23.87416 23.94022 23.97162 Alpha virt. eigenvalues -- 24.00268 24.02473 24.11528 49.84772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444868 0.035698 -0.008981 0.038060 0.063639 0.093870 2 C 0.035698 5.660954 0.101605 -0.139107 0.078722 -0.131630 3 C -0.008981 0.101605 5.193687 -0.055785 0.125037 0.047257 4 C 0.038060 -0.139107 -0.055785 5.898935 -0.163537 -0.007420 5 C 0.063639 0.078722 0.125037 -0.163537 5.368785 0.129086 6 C 0.093870 -0.131630 0.047257 -0.007420 0.129086 5.398338 7 H -0.031143 0.015523 -0.005159 0.007679 -0.012900 0.373374 8 H -0.075665 0.007269 0.002592 0.001286 -0.075188 0.483009 9 O -0.014962 -0.024386 -0.017025 0.036966 0.033742 0.012270 10 H -0.008531 -0.000285 0.010768 -0.035847 0.060229 -0.005097 11 H 0.007994 0.001899 -0.014289 0.011924 0.013910 -0.011191 12 H 0.005934 0.000473 -0.010334 -0.042898 0.473102 -0.041433 13 H 0.011359 -0.024574 -0.055413 0.504647 -0.080691 -0.000779 14 H -0.001625 0.011732 -0.010342 0.335750 0.038783 -0.004642 15 H -0.026438 -0.057843 0.450247 -0.032604 -0.028388 0.015189 16 C -0.068806 -0.065437 0.074566 0.064545 -0.114666 0.028701 17 H 0.002925 -0.023713 -0.044922 0.029029 -0.001701 0.000401 18 H -0.000123 0.023603 -0.051814 -0.014073 0.001668 0.000194 19 H -0.008524 -0.019195 -0.005211 -0.026718 -0.006306 0.000097 20 H -0.065078 0.444227 -0.045931 -0.005964 0.001671 0.007034 21 H -0.010404 0.407392 -0.047106 0.016822 -0.010508 0.012044 22 H 0.457519 -0.061311 -0.004970 0.014038 -0.012377 -0.052660 23 H 0.428996 -0.044663 0.006259 -0.001771 0.009233 -0.034999 7 8 9 10 11 12 1 C -0.031143 -0.075665 -0.014962 -0.008531 0.007994 0.005934 2 C 0.015523 0.007269 -0.024386 -0.000285 0.001899 0.000473 3 C -0.005159 0.002592 -0.017025 0.010768 -0.014289 -0.010334 4 C 0.007679 0.001286 0.036966 -0.035847 0.011924 -0.042898 5 C -0.012900 -0.075188 0.033742 0.060229 0.013910 0.473102 6 C 0.373374 0.483009 0.012270 -0.005097 -0.011191 -0.041433 7 H 0.539310 -0.022853 -0.004174 0.002124 0.001040 -0.005015 8 H -0.022853 0.508483 0.007054 -0.000504 -0.000267 -0.004470 9 O -0.004174 0.007054 7.559346 0.312225 0.318683 -0.034353 10 H 0.002124 -0.000504 0.312225 0.320677 -0.018476 -0.002008 11 H 0.001040 -0.000267 0.318683 -0.018476 0.317425 -0.001958 12 H -0.005015 -0.004470 -0.034353 -0.002008 -0.001958 0.492779 13 H 0.000100 -0.001700 0.006111 -0.000289 -0.000357 -0.004136 14 H -0.000226 0.000027 -0.005650 0.000934 0.001686 -0.005760 15 H -0.000035 -0.000320 0.002640 -0.000291 0.000015 -0.000249 16 C 0.000376 0.003691 0.009510 -0.001634 0.001392 -0.002821 17 H -0.000002 -0.000000 0.000083 -0.000000 -0.000006 0.000016 18 H -0.000003 0.000001 -0.000182 -0.000006 0.000014 -0.000009 19 H -0.000000 -0.000022 0.000073 0.000000 0.000007 0.000007 20 H -0.000033 0.000723 -0.000086 0.000002 0.000026 -0.000205 21 H -0.000296 -0.000047 0.000305 -0.000008 -0.000016 0.000122 22 H -0.005565 0.006010 0.003774 -0.000663 -0.000101 -0.000291 23 H -0.003873 -0.006873 -0.000958 0.000054 0.000022 -0.000165 13 14 15 16 17 18 1 C 0.011359 -0.001625 -0.026438 -0.068806 0.002925 -0.000123 2 C -0.024574 0.011732 -0.057843 -0.065437 -0.023713 0.023603 3 C -0.055413 -0.010342 0.450247 0.074566 -0.044922 -0.051814 4 C 0.504647 0.335750 -0.032604 0.064545 0.029029 -0.014073 5 C -0.080691 0.038783 -0.028388 -0.114666 -0.001701 0.001668 6 C -0.000779 -0.004642 0.015189 0.028701 0.000401 0.000194 7 H 0.000100 -0.000226 -0.000035 0.000376 -0.000002 -0.000003 8 H -0.001700 0.000027 -0.000320 0.003691 -0.000000 0.000001 9 O 0.006111 -0.005650 0.002640 0.009510 0.000083 -0.000182 10 H -0.000289 0.000934 -0.000291 -0.001634 -0.000000 -0.000006 11 H -0.000357 0.001686 0.000015 0.001392 -0.000006 0.000014 12 H -0.004136 -0.005760 -0.000249 -0.002821 0.000016 -0.000009 13 H 0.498644 -0.025314 0.006202 -0.006861 -0.000193 -0.000320 14 H -0.025314 0.535013 -0.007303 -0.019372 -0.000277 0.003570 15 H 0.006202 -0.007303 0.598752 -0.005436 -0.007243 -0.006868 16 C -0.006861 -0.019372 -0.005436 5.441061 0.413122 0.415130 17 H -0.000193 -0.000277 -0.007243 0.413122 0.554846 -0.024948 18 H -0.000320 0.003570 -0.006868 0.415130 -0.024948 0.557412 19 H 0.004076 -0.000354 0.007436 0.436059 -0.031171 -0.031865 20 H 0.001403 -0.000220 0.007353 0.004783 -0.000324 -0.000348 21 H -0.000054 -0.000299 -0.007627 -0.012702 0.004490 -0.000099 22 H -0.000298 -0.000097 0.000571 0.003742 0.000008 -0.000012 23 H 0.000002 0.000109 -0.000007 -0.001123 -0.000018 0.000015 19 20 21 22 23 1 C -0.008524 -0.065078 -0.010404 0.457519 0.428996 2 C -0.019195 0.444227 0.407392 -0.061311 -0.044663 3 C -0.005211 -0.045931 -0.047106 -0.004970 0.006259 4 C -0.026718 -0.005964 0.016822 0.014038 -0.001771 5 C -0.006306 0.001671 -0.010508 -0.012377 0.009233 6 C 0.000097 0.007034 0.012044 -0.052660 -0.034999 7 H -0.000000 -0.000033 -0.000296 -0.005565 -0.003873 8 H -0.000022 0.000723 -0.000047 0.006010 -0.006873 9 O 0.000073 -0.000086 0.000305 0.003774 -0.000958 10 H 0.000000 0.000002 -0.000008 -0.000663 0.000054 11 H 0.000007 0.000026 -0.000016 -0.000101 0.000022 12 H 0.000007 -0.000205 0.000122 -0.000291 -0.000165 13 H 0.004076 0.001403 -0.000054 -0.000298 0.000002 14 H -0.000354 -0.000220 -0.000299 -0.000097 0.000109 15 H 0.007436 0.007353 -0.007627 0.000571 -0.000007 16 C 0.436059 0.004783 -0.012702 0.003742 -0.001123 17 H -0.031171 -0.000324 0.004490 0.000008 -0.000018 18 H -0.031865 -0.000348 -0.000099 -0.000012 0.000015 19 H 0.544516 0.003688 -0.000298 0.000002 0.000027 20 H 0.003688 0.567761 -0.037641 0.006685 -0.006143 21 H -0.000298 -0.037641 0.580582 -0.006957 -0.004485 22 H 0.000002 0.006685 -0.006957 0.557739 -0.034820 23 H 0.000027 -0.006143 -0.004485 -0.034820 0.568541 Mulliken charges: 1 1 C -0.270581 2 C -0.196952 3 C 0.365262 4 C -0.433957 5 C 0.108652 6 C -0.311014 7 H 0.151750 8 H 0.167765 9 O -0.201005 10 H 0.366625 11 H 0.370624 12 H 0.183675 13 H 0.168435 14 H 0.153876 15 H 0.092248 16 C -0.597821 17 H 0.129597 18 H 0.129063 19 H 0.133679 20 H 0.116615 21 H 0.116790 22 H 0.130033 23 H 0.126641 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013907 2 C 0.036454 3 C 0.457509 4 C -0.111646 5 C 0.292327 6 C 0.008501 9 O 0.536244 16 C -0.205482 Electronic spatial extent (au): = 1054.6512 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6209 Y= -4.8365 Z= -0.8613 Tot= 9.0671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0962 YY= -37.9985 ZZ= -45.3991 XY= -8.7814 XZ= -3.9906 YZ= 3.6332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0684 YY= 0.1661 ZZ= -7.2345 XY= -8.7814 XZ= -3.9906 YZ= 3.6332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.5362 YYY= -29.3483 ZZZ= -2.6035 XYY= 22.9193 XXY= -21.6094 XXZ= -14.9711 XZZ= 12.0733 YZZ= -7.0550 YYZ= -8.9884 XYZ= 8.4853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -657.9019 YYYY= -377.7875 ZZZZ= -169.4551 XXXY= -62.2435 XXXZ= -42.2629 YYYX= -44.0901 YYYZ= 27.0896 ZZZX= -13.2655 ZZZY= 10.7424 XXYY= -168.7001 XXZZ= -137.5523 YYZZ= -92.3894 XXYZ= 18.5092 YYXZ= -14.5361 ZZXY= -16.8243 N-N= 4.248596589481D+02 E-N=-1.653511379763D+03 KE= 3.492484628471D+02 B after Tr= 0.000325 -0.000224 -0.001082 Rot= 0.999995 0.001247 -0.000389 0.002921 Ang= 0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 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 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 C,3,B15,2,A14,1,D13,0 H,16,B16,3,A15,2,D14,0 H,16,B17,3,A16,2,D15,0 H,16,B18,3,A17,2,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53193624 B2=1.53580345 B3=1.53798288 B4=1.51037382 B5=1.53285012 B6=1.09320234 B7=1.09539356 B8=1.58282563 B9=0.97575187 B10=0.97600206 B11=1.08712471 B12=1.09643587 B13=1.09389905 B14=1.09631026 B15=1.52930926 B16=1.09232522 B17=1.09292226 B18=1.09400462 B19=1.09696002 B20=1.0931685 B21=1.09422073 B22=1.09184036 A1=112.06247497 A2=110.34203312 A3=114.28709147 A4=111.55517545 A5=111.95157173 A6=110.11068547 A7=105.68858451 A8=112.06436765 A9=112.07964043 A10=113.01091056 A11=109.74697816 A12=111.43185891 A13=107.80239756 A14=112.12873529 A15=110.74785071 A16=111.32192826 A17=110.94594331 A18=109.55872521 A19=109.8235228 A20=109.65396032 A21=110.50342009 D1=55.30813475 D2=-49.94448266 D3=-55.97164155 D4=175.89236145 D5=-66.83807662 D6=70.78732157 D7=57.55717366 D8=178.90062936 D9=-177.38002525 D10=67.49947123 D11=-175.92423737 D12=-62.43889051 D13=178.94836139 D14=58.52935344 D15=178.57159475 D16=-61.26141119 D17=65.2970904 D18=-177.88989959 D19=65.78525094 D20=-177.12894269 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\0 5-Feb-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity\\C7H15O(+1) protonated cis (1R,3S)-3-methylcylcohex anol isomer 1\\1,1\C,-0.0076984539,-0.0006325931,-0.0051913628\C,0.000 3337186,-0.0019669442,1.5267232397\C,1.4266787119,-0.0058668765,2.0961 237905\C,2.2303511359,1.1784002628,1.5330844446\C,2.1688733062,1.31224 06747,0.0299090449\C,0.7899588463,1.1794716898,-0.5715183024\H,0.84911 8672,1.1466843228,-1.6626262054\H,0.2889179383,2.1231810237,-0.3301518 607\O,3.0040861958,0.0952198408,-0.5415948419\H,3.0268805566,0.0922302 939,-1.5170758464\H,3.9261931767,0.1007200104,-0.2218003942\H,2.713161 5535,2.1767979152,-0.3417510447\H,1.8199287496,2.1201720146,1.91621764 55\H,3.2704462961,1.1522737536,1.8709225768\H,1.9148187004,-0.93211897 76,1.7710505889\C,1.4366163121,0.0187974418,3.6252018546\H,0.897874200 3,-0.8410850628,4.0295944747\H,2.4566984129,-0.0096334071,4.0164859792 \H,0.9561738801,0.9253770217,4.0048525366\H,-0.5321452099,0.8825074185 ,1.8975231668\H,-0.5435194616,-0.8738892148,1.8995404063\H,0.410773770 5,-0.9411239214,-0.376238614\H,-1.0309541349,0.0533624866,-0.382216171 4\\Version=ES64L-G16RevC.01\State=1-A\HF=-350.9305492\RMSD=5.232e-09\R MSF=6.127e-06\Dipole=2.5070779,0.4492064,-2.497639\Quadrupole=3.850936 4,-6.3660523,2.5151159,-0.6126466,-7.4677535,-0.1467176\PG=C01 [X(C7H1 5O1)]\\@ The archive entry for this job was punched. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 2 hours 4 minutes 35.8 seconds. Elapsed time: 0 days 0 hours 10 minutes 28.6 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:04:24 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" --------------------------------------------------------------- C7H15O(+1) protonated cis (1R,3S)-3-methylcylcohexanol isomer 1 --------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0076984539,-0.0006325931,-0.0051913628 C,0,0.0003337186,-0.0019669442,1.5267232397 C,0,1.4266787119,-0.0058668765,2.0961237905 C,0,2.2303511359,1.1784002628,1.5330844446 C,0,2.1688733062,1.3122406747,0.0299090449 C,0,0.7899588463,1.1794716898,-0.5715183024 H,0,0.849118672,1.1466843228,-1.6626262054 H,0,0.2889179383,2.1231810237,-0.3301518607 O,0,3.0040861958,0.0952198408,-0.5415948419 H,0,3.0268805566,0.0922302939,-1.5170758464 H,0,3.9261931767,0.1007200104,-0.2218003942 H,0,2.7131615535,2.1767979152,-0.3417510447 H,0,1.8199287496,2.1201720146,1.9162176455 H,0,3.2704462961,1.1522737536,1.8709225768 H,0,1.9148187004,-0.9321189776,1.7710505889 C,0,1.4366163121,0.0187974418,3.6252018546 H,0,0.8978742003,-0.8410850628,4.0295944747 H,0,2.4566984129,-0.0096334071,4.0164859792 H,0,0.9561738801,0.9253770217,4.0048525366 H,0,-0.5321452099,0.8825074185,1.8975231668 H,0,-0.5435194616,-0.8738892148,1.8995404063 H,0,0.4107737705,-0.9411239214,-0.376238614 H,0,-1.0309541349,0.0533624866,-0.3822161714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5329 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5358 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0932 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.538 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5293 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5104 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5102 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5828 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9758 calculate D2E/DX2 analytically ! ! R20 R(9,11) 0.976 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0923 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5552 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.654 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.5034 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.7198 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.7861 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.4887 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0625 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.5587 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.8235 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.1196 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.486 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.6387 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.342 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 107.8024 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 112.1287 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 108.02 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 110.5008 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 107.8908 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.2871 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.747 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 111.4319 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 104.8577 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 110.3763 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 105.5755 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.196 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 105.6483 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 112.9755 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 105.6886 calculate D2E/DX2 analytically ! ! A29 A(6,5,12) 113.0109 calculate D2E/DX2 analytically ! ! A30 A(9,5,12) 102.9352 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.3085 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.9516 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 110.1107 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.5303 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 104.7231 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 105.695 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 112.0644 calculate D2E/DX2 analytically ! ! A38 A(5,9,11) 112.0796 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 107.789 calculate D2E/DX2 analytically ! ! A40 A(3,16,17) 110.7479 calculate D2E/DX2 analytically ! ! A41 A(3,16,18) 111.3219 calculate D2E/DX2 analytically ! ! A42 A(3,16,19) 110.9459 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 107.8975 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 107.8947 calculate D2E/DX2 analytically ! ! A45 A(18,16,19) 107.8909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.9716 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.2971 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.8899 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 65.7853 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -172.946 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -56.133 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -177.1289 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -55.8602 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 60.9528 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 50.0635 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 175.8924 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.8381 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -71.6553 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 54.1735 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 171.4431 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 172.2152 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -61.956 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 55.3136 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.3081 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -62.4389 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 178.9484 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -66.2131 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,15) 176.0399 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,16) 57.4271 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 177.4192 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,15) 59.6722 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,16) -58.9406 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -49.9445 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 67.4995 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -175.9242 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 67.6684 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) -174.8876 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -58.3113 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) -174.5226 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,13) -57.0787 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,14) 59.4976 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,17) 58.5294 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,18) 178.5716 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,19) -61.2614 calculate D2E/DX2 analytically ! ! D40 D(4,3,16,17) -177.9194 calculate D2E/DX2 analytically ! ! D41 D(4,3,16,18) -57.8771 calculate D2E/DX2 analytically ! ! D42 D(4,3,16,19) 62.2898 calculate D2E/DX2 analytically ! ! D43 D(15,3,16,17) -60.0312 calculate D2E/DX2 analytically ! ! D44 D(15,3,16,18) 60.0111 calculate D2E/DX2 analytically ! ! D45 D(15,3,16,19) -179.8219 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 45.8852 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -70.3548 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,12) 177.8522 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -74.3271 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,9) 169.4329 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,12) 57.6399 calculate D2E/DX2 analytically ! ! D52 D(14,4,5,6) 172.4147 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,9) 56.1747 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,12) -55.6183 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -45.4297 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -172.0133 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 74.5912 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 70.7873 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -55.7962 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -169.1918 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,1) -177.38 calculate D2E/DX2 analytically ! ! D62 D(12,5,6,7) 56.0364 calculate D2E/DX2 analytically ! ! D63 D(12,5,6,8) -57.3591 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) -179.903 calculate D2E/DX2 analytically ! ! D65 D(4,5,9,11) -58.5595 calculate D2E/DX2 analytically ! ! D66 D(6,5,9,10) 57.5572 calculate D2E/DX2 analytically ! ! D67 D(6,5,9,11) 178.9006 calculate D2E/DX2 analytically ! ! D68 D(12,5,9,10) -61.201 calculate D2E/DX2 analytically ! ! D69 D(12,5,9,11) 60.1424 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007698 -0.000633 -0.005191 2 6 0 0.000334 -0.001967 1.526723 3 6 0 1.426679 -0.005867 2.096124 4 6 0 2.230351 1.178400 1.533084 5 6 0 2.168873 1.312241 0.029909 6 6 0 0.789959 1.179472 -0.571518 7 1 0 0.849119 1.146684 -1.662626 8 1 0 0.288918 2.123181 -0.330152 9 8 0 3.004086 0.095220 -0.541595 10 1 0 3.026881 0.092230 -1.517076 11 1 0 3.926193 0.100720 -0.221800 12 1 0 2.713162 2.176798 -0.341751 13 1 0 1.819929 2.120172 1.916218 14 1 0 3.270446 1.152274 1.870923 15 1 0 1.914819 -0.932119 1.771051 16 6 0 1.436616 0.018797 3.625202 17 1 0 0.897874 -0.841085 4.029594 18 1 0 2.456698 -0.009633 4.016486 19 1 0 0.956174 0.925377 4.004853 20 1 0 -0.532145 0.882507 1.897523 21 1 0 -0.543519 -0.873889 1.899540 22 1 0 0.410774 -0.941124 -0.376239 23 1 0 -1.030954 0.053362 -0.382216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531936 0.000000 3 C 2.544207 1.535803 0.000000 4 C 2.960621 2.523150 1.537983 0.000000 5 C 2.542112 2.944513 2.560762 1.510374 0.000000 6 C 1.532850 2.534151 2.987767 2.550311 1.510214 7 H 2.190334 3.494537 3.973682 3.481577 2.152635 8 H 2.168909 2.836815 3.422595 2.851916 2.078822 9 O 3.060680 3.648275 3.075060 2.465003 1.582826 10 H 3.391620 4.293434 3.952908 3.334322 2.148898 11 H 3.941154 4.298866 3.410529 2.667751 2.149259 12 H 3.501079 3.949386 3.516006 2.178282 1.087125 13 H 3.395563 2.822429 2.169574 1.096436 2.081508 14 H 3.949080 3.484879 2.188946 1.093899 2.151368 15 H 2.778268 2.142459 1.096310 2.147203 2.851888 16 C 3.907196 2.543020 1.529309 2.520248 3.890415 17 H 4.219706 2.788201 2.171528 3.476547 4.716962 18 H 4.716696 3.497528 2.179162 2.762235 4.209868 19 H 4.226937 2.813312 2.175278 2.792344 4.173785 20 H 2.162245 1.096960 2.160010 2.802098 3.311820 21 H 2.162796 1.093168 2.161895 3.469948 3.953702 22 H 1.094221 2.161421 2.831845 3.383601 2.886784 23 H 1.091840 2.170407 3.490793 3.945909 3.463166 6 7 8 9 10 6 C 0.000000 7 H 1.093202 0.000000 8 H 1.095394 1.744379 0.000000 9 O 2.465534 2.646918 3.395508 0.000000 10 H 2.660825 2.423985 3.609708 0.975752 0.000000 11 H 3.334962 3.555054 4.163155 0.976002 1.576887 12 H 2.178569 2.506093 2.424864 2.111289 2.413551 13 H 2.852119 3.833833 2.718488 3.397573 4.166147 14 H 3.481246 4.283553 3.831044 2.647367 3.558307 15 H 3.348396 4.152984 4.048884 2.755042 3.619081 16 C 4.402021 5.438603 4.624983 4.452527 5.383062 17 H 5.026384 6.029509 5.307079 5.119430 6.014092 18 H 5.024119 6.014457 5.304850 4.592029 5.563793 19 H 4.586432 5.672808 4.546672 5.055026 5.955976 20 H 2.816436 3.827838 2.678797 4.367385 4.995066 21 H 3.478590 4.325643 3.827128 4.414048 5.035316 22 H 2.163063 2.491161 3.067073 2.797610 3.035349 23 H 2.149344 2.523782 2.455386 4.038404 4.213720 11 12 13 14 15 11 H 0.000000 12 H 2.407474 0.000000 13 H 3.617410 2.428887 0.000000 14 H 2.432130 2.501228 1.744385 0.000000 15 H 3.013941 3.842739 3.057214 2.488452 0.000000 16 C 4.583026 4.692893 2.735568 2.779424 2.137942 17 H 5.303967 5.613515 3.753077 3.776565 2.478605 18 H 4.487167 4.882672 3.058214 2.572092 2.487286 19 H 5.231221 4.852424 2.556561 3.156105 3.059275 20 H 4.997950 4.149886 2.657897 3.812241 3.049016 21 H 5.042646 4.993601 3.814521 4.318853 2.462382 22 H 3.669804 3.876031 4.075857 4.196400 2.621657 23 H 4.959968 4.304535 4.205001 4.978583 3.779591 16 17 18 19 20 16 C 0.000000 17 H 1.092325 0.000000 18 H 1.092922 1.766753 0.000000 19 H 1.094005 1.767597 1.768037 0.000000 20 H 2.758059 3.092160 3.770823 2.580265 0.000000 21 H 2.774119 2.572124 3.772228 3.149409 1.756435 22 H 4.240911 4.433806 4.934522 4.793250 3.063449 23 H 4.706325 4.897396 5.613935 4.894431 2.476591 21 22 23 21 H 0.000000 22 H 2.468677 0.000000 23 H 2.510737 1.751462 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.542579 1.663522 -0.344568 2 6 0 -0.930990 1.303885 -0.129895 3 6 0 -1.187120 -0.201556 -0.293411 4 6 0 -0.272168 -1.004720 0.646367 5 6 0 1.186016 -0.617815 0.574032 6 6 0 1.458731 0.867467 0.591697 7 1 0 2.515679 1.065564 0.394948 8 1 0 1.289123 1.169315 1.630931 9 8 0 1.694119 -1.129545 -0.834975 10 1 0 2.637502 -0.926933 -0.980123 11 1 0 1.576461 -2.092751 -0.939714 12 1 0 1.807341 -1.172306 1.272843 13 1 0 -0.560013 -0.822558 1.688545 14 1 0 -0.388530 -2.081609 0.493445 15 1 0 -0.936500 -0.474055 -1.325317 16 6 0 -2.653003 -0.565841 -0.054102 17 1 0 -3.303885 -0.024843 -0.744644 18 1 0 -2.825338 -1.635413 -0.198316 19 1 0 -2.958046 -0.310686 0.965060 20 1 0 -1.242072 1.614186 0.875223 21 1 0 -1.554632 1.858672 -0.835799 22 1 0 0.820664 1.470651 -1.385139 23 1 0 0.705020 2.729470 -0.172861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8030396 1.6682332 1.2735096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.8596589481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 7.80D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566852/Gau-10837.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1486 456. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1509 457. Error on total polarization charges = 0.01086 SCF Done: E(RB3LYP) = -350.930549214 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.95168126D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 5.19D+01 1.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 2.87D+00 1.76D-01. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 4.33D-02 1.85D-02. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 1.03D-04 1.17D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 1.43D-07 4.12D-05. 33 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 1.35D-10 9.60D-07. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.33D-13 3.88D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 1.39D-09 XBig12= 1.37D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 383 with 72 vectors. Isotropic polarizability for W= 0.000000 107.72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28207 -10.28752 -10.19679 -10.19547 -10.18547 Alpha occ. eigenvalues -- -10.17782 -10.17101 -10.16204 -1.17115 -0.87055 Alpha occ. eigenvalues -- -0.79527 -0.77662 -0.70325 -0.66493 -0.65388 Alpha occ. eigenvalues -- -0.61709 -0.59819 -0.54162 -0.51580 -0.48113 Alpha occ. eigenvalues -- -0.46544 -0.44847 -0.44116 -0.41389 -0.40732 Alpha occ. eigenvalues -- -0.40278 -0.39378 -0.37682 -0.35576 -0.33499 Alpha occ. eigenvalues -- -0.32892 -0.32382 Alpha virt. eigenvalues -- -0.03554 0.00747 0.01274 0.01486 0.01747 Alpha virt. eigenvalues -- 0.02991 0.04241 0.04708 0.04981 0.05455 Alpha virt. eigenvalues -- 0.06621 0.07487 0.07938 0.08473 0.09026 Alpha virt. eigenvalues -- 0.09399 0.09777 0.11477 0.12052 0.12860 Alpha virt. eigenvalues -- 0.13219 0.13296 0.14790 0.15042 0.15785 Alpha virt. eigenvalues -- 0.16314 0.16610 0.17004 0.17247 0.17648 Alpha virt. eigenvalues -- 0.18185 0.18514 0.19280 0.19919 0.20501 Alpha virt. eigenvalues -- 0.21248 0.22142 0.22459 0.22972 0.24232 Alpha virt. eigenvalues -- 0.24654 0.25114 0.25734 0.26400 0.26557 Alpha virt. eigenvalues -- 0.27455 0.28202 0.29031 0.29908 0.31518 Alpha virt. eigenvalues -- 0.31777 0.32470 0.33020 0.33350 0.36356 Alpha virt. eigenvalues -- 0.39818 0.39919 0.41318 0.43929 0.44320 Alpha virt. eigenvalues -- 0.45070 0.46682 0.47799 0.50132 0.51131 Alpha virt. eigenvalues -- 0.51720 0.52493 0.53489 0.53998 0.54672 Alpha virt. eigenvalues -- 0.55847 0.56870 0.58286 0.58653 0.60416 Alpha virt. eigenvalues -- 0.61234 0.61900 0.63069 0.63387 0.64251 Alpha virt. eigenvalues -- 0.66055 0.67505 0.68285 0.68738 0.70440 Alpha virt. eigenvalues -- 0.70720 0.71400 0.72125 0.73983 0.74295 Alpha virt. eigenvalues -- 0.75270 0.76792 0.78602 0.81576 0.82771 Alpha virt. eigenvalues -- 0.84365 0.85432 0.87857 0.89673 0.92376 Alpha virt. eigenvalues -- 0.94119 0.94664 0.96104 0.96703 0.99838 Alpha virt. eigenvalues -- 1.01270 1.02192 1.05496 1.06110 1.07272 Alpha virt. eigenvalues -- 1.10336 1.11453 1.15638 1.18790 1.19779 Alpha virt. eigenvalues -- 1.20819 1.23055 1.24970 1.25532 1.26912 Alpha virt. eigenvalues -- 1.28210 1.29960 1.30230 1.32215 1.33320 Alpha virt. eigenvalues -- 1.34096 1.35062 1.36661 1.38190 1.38849 Alpha virt. eigenvalues -- 1.40006 1.41651 1.44311 1.46763 1.47167 Alpha virt. eigenvalues -- 1.49572 1.49830 1.50567 1.54229 1.59430 Alpha virt. eigenvalues -- 1.62528 1.69156 1.72685 1.73328 1.75817 Alpha virt. eigenvalues -- 1.76698 1.79405 1.81834 1.85375 1.86693 Alpha virt. eigenvalues -- 1.88578 1.93853 1.95113 1.96478 2.00354 Alpha virt. eigenvalues -- 2.02465 2.02948 2.06130 2.11213 2.12588 Alpha virt. eigenvalues -- 2.14099 2.15763 2.16669 2.19827 2.21073 Alpha virt. eigenvalues -- 2.22867 2.26296 2.27135 2.29530 2.32044 Alpha virt. eigenvalues -- 2.33212 2.35040 2.35142 2.36992 2.37996 Alpha virt. eigenvalues -- 2.40002 2.40994 2.43570 2.45120 2.46972 Alpha virt. eigenvalues -- 2.51308 2.52355 2.55062 2.56601 2.57505 Alpha virt. eigenvalues -- 2.60911 2.65014 2.67783 2.70094 2.73354 Alpha virt. eigenvalues -- 2.75724 2.77346 2.80946 2.82427 2.83992 Alpha virt. eigenvalues -- 2.84648 2.85797 2.86218 2.87219 2.92564 Alpha virt. eigenvalues -- 2.92936 2.95979 2.98591 3.01956 3.05225 Alpha virt. eigenvalues -- 3.16160 3.21176 3.26297 3.26768 3.28973 Alpha virt. eigenvalues -- 3.32228 3.33334 3.35292 3.37239 3.40614 Alpha virt. eigenvalues -- 3.42663 3.44691 3.45013 3.46861 3.48600 Alpha virt. eigenvalues -- 3.51282 3.53141 3.54212 3.55559 3.56983 Alpha virt. eigenvalues -- 3.58238 3.59109 3.60379 3.62932 3.64910 Alpha virt. eigenvalues -- 3.65831 3.67599 3.69436 3.72833 3.74730 Alpha virt. eigenvalues -- 3.76833 3.77456 3.79471 3.82499 3.86507 Alpha virt. eigenvalues -- 3.89981 3.92867 3.97668 4.06650 4.10440 Alpha virt. eigenvalues -- 4.22150 4.22845 4.24109 4.26287 4.27864 Alpha virt. eigenvalues -- 4.28795 4.37021 4.38606 4.41922 4.51671 Alpha virt. eigenvalues -- 4.53037 4.57280 4.59597 5.03057 5.46836 Alpha virt. eigenvalues -- 5.73910 6.87602 6.95067 6.97466 7.12452 Alpha virt. eigenvalues -- 7.18457 23.81810 23.87416 23.94022 23.97162 Alpha virt. eigenvalues -- 24.00268 24.02473 24.11528 49.84772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444869 0.035698 -0.008981 0.038060 0.063639 0.093870 2 C 0.035698 5.660954 0.101605 -0.139107 0.078722 -0.131630 3 C -0.008981 0.101605 5.193687 -0.055785 0.125037 0.047257 4 C 0.038060 -0.139107 -0.055785 5.898935 -0.163537 -0.007420 5 C 0.063639 0.078722 0.125037 -0.163537 5.368785 0.129086 6 C 0.093870 -0.131630 0.047257 -0.007420 0.129086 5.398338 7 H -0.031143 0.015523 -0.005159 0.007679 -0.012900 0.373374 8 H -0.075665 0.007269 0.002592 0.001286 -0.075188 0.483009 9 O -0.014962 -0.024386 -0.017025 0.036966 0.033741 0.012270 10 H -0.008531 -0.000285 0.010768 -0.035847 0.060229 -0.005097 11 H 0.007994 0.001899 -0.014289 0.011924 0.013910 -0.011191 12 H 0.005934 0.000473 -0.010334 -0.042898 0.473102 -0.041433 13 H 0.011359 -0.024574 -0.055413 0.504647 -0.080691 -0.000779 14 H -0.001625 0.011732 -0.010342 0.335750 0.038783 -0.004642 15 H -0.026438 -0.057843 0.450247 -0.032604 -0.028388 0.015189 16 C -0.068806 -0.065437 0.074566 0.064545 -0.114666 0.028701 17 H 0.002925 -0.023713 -0.044922 0.029029 -0.001701 0.000401 18 H -0.000123 0.023603 -0.051814 -0.014073 0.001668 0.000194 19 H -0.008524 -0.019195 -0.005211 -0.026718 -0.006306 0.000097 20 H -0.065078 0.444227 -0.045931 -0.005964 0.001671 0.007034 21 H -0.010404 0.407392 -0.047106 0.016822 -0.010508 0.012044 22 H 0.457519 -0.061311 -0.004970 0.014038 -0.012377 -0.052660 23 H 0.428995 -0.044663 0.006259 -0.001771 0.009233 -0.034999 7 8 9 10 11 12 1 C -0.031143 -0.075665 -0.014962 -0.008531 0.007994 0.005934 2 C 0.015523 0.007269 -0.024386 -0.000285 0.001899 0.000473 3 C -0.005159 0.002592 -0.017025 0.010768 -0.014289 -0.010334 4 C 0.007679 0.001286 0.036966 -0.035847 0.011924 -0.042898 5 C -0.012900 -0.075188 0.033741 0.060229 0.013910 0.473102 6 C 0.373374 0.483009 0.012270 -0.005097 -0.011191 -0.041433 7 H 0.539310 -0.022853 -0.004174 0.002124 0.001040 -0.005015 8 H -0.022853 0.508483 0.007054 -0.000504 -0.000267 -0.004470 9 O -0.004174 0.007054 7.559346 0.312225 0.318683 -0.034353 10 H 0.002124 -0.000504 0.312225 0.320677 -0.018476 -0.002008 11 H 0.001040 -0.000267 0.318683 -0.018476 0.317425 -0.001958 12 H -0.005015 -0.004470 -0.034353 -0.002008 -0.001958 0.492779 13 H 0.000100 -0.001700 0.006111 -0.000289 -0.000357 -0.004136 14 H -0.000226 0.000027 -0.005650 0.000934 0.001686 -0.005760 15 H -0.000035 -0.000320 0.002640 -0.000291 0.000015 -0.000249 16 C 0.000376 0.003691 0.009510 -0.001634 0.001392 -0.002821 17 H -0.000002 -0.000000 0.000083 -0.000000 -0.000006 0.000016 18 H -0.000003 0.000001 -0.000182 -0.000006 0.000014 -0.000009 19 H -0.000000 -0.000022 0.000073 0.000000 0.000007 0.000007 20 H -0.000033 0.000723 -0.000086 0.000002 0.000026 -0.000205 21 H -0.000296 -0.000047 0.000305 -0.000008 -0.000016 0.000122 22 H -0.005565 0.006010 0.003774 -0.000663 -0.000101 -0.000291 23 H -0.003873 -0.006873 -0.000958 0.000054 0.000022 -0.000165 13 14 15 16 17 18 1 C 0.011359 -0.001625 -0.026438 -0.068806 0.002925 -0.000123 2 C -0.024574 0.011732 -0.057843 -0.065437 -0.023713 0.023603 3 C -0.055413 -0.010342 0.450247 0.074566 -0.044922 -0.051814 4 C 0.504647 0.335750 -0.032604 0.064545 0.029029 -0.014073 5 C -0.080691 0.038783 -0.028388 -0.114666 -0.001701 0.001668 6 C -0.000779 -0.004642 0.015189 0.028701 0.000401 0.000194 7 H 0.000100 -0.000226 -0.000035 0.000376 -0.000002 -0.000003 8 H -0.001700 0.000027 -0.000320 0.003691 -0.000000 0.000001 9 O 0.006111 -0.005650 0.002640 0.009510 0.000083 -0.000182 10 H -0.000289 0.000934 -0.000291 -0.001634 -0.000000 -0.000006 11 H -0.000357 0.001686 0.000015 0.001392 -0.000006 0.000014 12 H -0.004136 -0.005760 -0.000249 -0.002821 0.000016 -0.000009 13 H 0.498644 -0.025314 0.006202 -0.006861 -0.000193 -0.000320 14 H -0.025314 0.535013 -0.007303 -0.019372 -0.000277 0.003570 15 H 0.006202 -0.007303 0.598752 -0.005436 -0.007243 -0.006868 16 C -0.006861 -0.019372 -0.005436 5.441061 0.413122 0.415130 17 H -0.000193 -0.000277 -0.007243 0.413122 0.554846 -0.024948 18 H -0.000320 0.003570 -0.006868 0.415130 -0.024948 0.557412 19 H 0.004076 -0.000354 0.007436 0.436059 -0.031171 -0.031865 20 H 0.001403 -0.000220 0.007353 0.004783 -0.000324 -0.000348 21 H -0.000054 -0.000299 -0.007627 -0.012702 0.004490 -0.000099 22 H -0.000298 -0.000097 0.000571 0.003742 0.000008 -0.000012 23 H 0.000002 0.000109 -0.000007 -0.001123 -0.000018 0.000015 19 20 21 22 23 1 C -0.008524 -0.065078 -0.010404 0.457519 0.428995 2 C -0.019195 0.444227 0.407392 -0.061311 -0.044663 3 C -0.005211 -0.045931 -0.047106 -0.004970 0.006259 4 C -0.026718 -0.005964 0.016822 0.014038 -0.001771 5 C -0.006306 0.001671 -0.010508 -0.012377 0.009233 6 C 0.000097 0.007034 0.012044 -0.052660 -0.034999 7 H -0.000000 -0.000033 -0.000296 -0.005565 -0.003873 8 H -0.000022 0.000723 -0.000047 0.006010 -0.006873 9 O 0.000073 -0.000086 0.000305 0.003774 -0.000958 10 H 0.000000 0.000002 -0.000008 -0.000663 0.000054 11 H 0.000007 0.000026 -0.000016 -0.000101 0.000022 12 H 0.000007 -0.000205 0.000122 -0.000291 -0.000165 13 H 0.004076 0.001403 -0.000054 -0.000298 0.000002 14 H -0.000354 -0.000220 -0.000299 -0.000097 0.000109 15 H 0.007436 0.007353 -0.007627 0.000571 -0.000007 16 C 0.436059 0.004783 -0.012702 0.003742 -0.001123 17 H -0.031171 -0.000324 0.004490 0.000008 -0.000018 18 H -0.031865 -0.000348 -0.000099 -0.000012 0.000015 19 H 0.544516 0.003688 -0.000298 0.000002 0.000027 20 H 0.003688 0.567761 -0.037641 0.006685 -0.006143 21 H -0.000298 -0.037641 0.580582 -0.006957 -0.004485 22 H 0.000002 0.006685 -0.006957 0.557739 -0.034820 23 H 0.000027 -0.006143 -0.004485 -0.034820 0.568541 Mulliken charges: 1 1 C -0.270581 2 C -0.196952 3 C 0.365261 4 C -0.433957 5 C 0.108652 6 C -0.311014 7 H 0.151750 8 H 0.167765 9 O -0.201005 10 H 0.366626 11 H 0.370624 12 H 0.183675 13 H 0.168435 14 H 0.153876 15 H 0.092248 16 C -0.597821 17 H 0.129598 18 H 0.129063 19 H 0.133679 20 H 0.116615 21 H 0.116790 22 H 0.130033 23 H 0.126641 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013907 2 C 0.036454 3 C 0.457509 4 C -0.111646 5 C 0.292328 6 C 0.008501 9 O 0.536244 16 C -0.205482 APT charges: 1 1 C 0.119759 2 C 0.112737 3 C 0.141861 4 C -0.009112 5 C 0.771608 6 C 0.002047 7 H -0.021528 8 H 0.017922 9 O -0.716544 10 H 0.423796 11 H 0.425658 12 H -0.025060 13 H 0.017401 14 H -0.025958 15 H -0.063834 16 C 0.092384 17 H -0.029857 18 H -0.034403 19 H -0.027716 20 H -0.050354 21 H -0.044944 22 H -0.038715 23 H -0.037147 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043897 2 C 0.017440 3 C 0.078028 4 C -0.017669 5 C 0.746548 6 C -0.001560 9 O 0.132910 16 C 0.000408 Electronic spatial extent (au): = 1054.6512 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6209 Y= -4.8365 Z= -0.8613 Tot= 9.0671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0962 YY= -37.9985 ZZ= -45.3991 XY= -8.7814 XZ= -3.9906 YZ= 3.6332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0684 YY= 0.1661 ZZ= -7.2345 XY= -8.7814 XZ= -3.9906 YZ= 3.6332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.5362 YYY= -29.3483 ZZZ= -2.6035 XYY= 22.9193 XXY= -21.6094 XXZ= -14.9711 XZZ= 12.0733 YZZ= -7.0550 YYZ= -8.9884 XYZ= 8.4853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -657.9019 YYYY= -377.7875 ZZZZ= -169.4551 XXXY= -62.2434 XXXZ= -42.2629 YYYX= -44.0901 YYYZ= 27.0896 ZZZX= -13.2655 ZZZY= 10.7424 XXYY= -168.7001 XXZZ= -137.5523 YYZZ= -92.3894 XXYZ= 18.5092 YYXZ= -14.5361 ZZXY= -16.8243 N-N= 4.248596589481D+02 E-N=-1.653511383190D+03 KE= 3.492484645825D+02 Exact polarizability: 113.961 1.442 108.517 -0.776 0.044 100.683 Approx polarizability: 114.936 0.268 114.267 -2.404 1.909 114.057 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -28.1049 -15.0279 -0.0008 -0.0007 -0.0004 11.9998 Low frequencies --- 125.9514 136.0845 230.2063 Diagonal vibrational polarizability: 31.0001494 30.9857788 32.0292619 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 -- 125.9110 135.4021 229.7992 Red. masses -- 2.7937 2.8267 1.0670 Frc consts -- 0.0261 0.0305 0.0332 IR Inten -- 3.1414 10.1536 74.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.05 0.09 -0.05 0.00 0.00 -0.02 -0.02 2 6 0.00 -0.01 -0.09 0.06 -0.05 -0.17 0.01 0.00 0.04 3 6 -0.07 -0.00 -0.04 0.04 -0.07 0.00 -0.00 0.01 0.02 4 6 -0.02 -0.08 -0.15 0.01 -0.01 0.09 -0.01 -0.01 0.01 5 6 -0.02 -0.03 -0.01 0.00 -0.02 0.03 -0.01 -0.01 0.00 6 6 -0.07 -0.02 0.06 -0.02 -0.02 0.14 -0.00 -0.01 -0.02 7 1 -0.06 0.02 0.21 0.01 0.01 0.30 0.01 -0.02 0.01 8 1 -0.23 -0.04 0.04 -0.18 -0.05 0.12 -0.01 0.00 -0.02 9 8 0.18 0.06 0.03 -0.16 0.16 -0.09 -0.01 -0.01 0.00 10 1 0.20 0.11 0.17 -0.20 0.27 -0.23 -0.18 0.60 -0.28 11 1 0.25 0.06 -0.04 -0.09 0.17 -0.17 0.64 -0.12 0.25 12 1 -0.08 -0.03 0.04 0.07 -0.10 -0.09 0.01 0.01 0.00 13 1 -0.04 -0.22 -0.13 0.01 0.09 0.08 -0.00 -0.03 0.02 14 1 0.01 -0.06 -0.28 -0.01 -0.01 0.17 -0.02 -0.01 -0.01 15 1 -0.23 -0.03 -0.07 0.03 -0.20 0.04 0.02 0.02 0.02 16 6 -0.06 0.10 0.19 0.02 0.00 0.04 -0.01 0.02 -0.03 17 1 -0.14 0.15 0.30 0.05 -0.10 -0.06 0.02 -0.00 -0.08 18 1 -0.17 0.11 0.23 0.00 -0.02 0.21 -0.01 0.02 0.00 19 1 0.13 0.13 0.24 0.02 0.18 -0.01 -0.06 0.06 -0.05 20 1 -0.01 0.04 -0.10 -0.08 0.08 -0.25 0.06 -0.01 0.05 21 1 0.03 -0.01 -0.12 0.16 -0.14 -0.32 -0.02 0.02 0.07 22 1 0.07 -0.14 -0.02 0.23 -0.08 0.05 -0.04 -0.05 -0.03 23 1 0.03 -0.05 -0.11 0.05 -0.05 -0.01 0.03 -0.02 -0.06 4 5 6 A A A Frequencies -- 231.5695 252.1346 305.0646 Red. masses -- 1.0656 2.0217 2.1978 Frc consts -- 0.0337 0.0757 0.1205 IR Inten -- 0.5166 3.6289 0.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.02 -0.13 -0.13 -0.07 0.02 0.04 2 6 -0.01 -0.00 0.01 0.04 -0.02 0.13 -0.02 -0.13 -0.01 3 6 -0.00 -0.00 -0.01 -0.02 0.00 0.06 0.02 -0.13 0.03 4 6 0.00 -0.01 -0.01 -0.01 -0.04 0.02 0.04 -0.06 0.09 5 6 0.00 -0.00 -0.02 -0.00 0.01 0.03 0.04 0.01 -0.01 6 6 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 -0.05 7 1 -0.00 -0.00 -0.04 0.01 -0.02 0.01 -0.00 0.02 -0.16 8 1 0.03 -0.02 0.00 -0.05 0.11 -0.05 0.13 0.02 -0.03 9 8 0.03 -0.02 -0.01 0.01 0.13 0.00 0.05 0.02 -0.02 10 1 0.04 -0.06 0.03 0.08 -0.08 0.16 0.07 -0.03 0.04 11 1 -0.01 -0.01 -0.02 -0.22 0.18 -0.20 0.01 0.03 -0.06 12 1 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.09 0.05 -0.02 13 1 0.01 -0.02 -0.01 -0.01 -0.11 0.04 0.09 0.03 0.09 14 1 0.01 -0.01 -0.03 0.03 -0.03 -0.04 0.08 -0.08 0.19 15 1 -0.01 -0.01 -0.00 0.02 0.07 0.05 0.03 -0.20 0.06 16 6 -0.01 0.02 0.00 -0.04 0.02 -0.08 -0.08 0.18 -0.06 17 1 0.04 -0.39 -0.37 0.06 -0.03 -0.22 0.14 0.47 -0.05 18 1 0.08 -0.07 0.56 -0.03 0.01 -0.02 -0.41 0.26 -0.18 19 1 -0.15 0.55 -0.17 -0.19 0.10 -0.14 -0.07 0.19 -0.06 20 1 -0.03 -0.03 0.01 0.25 -0.06 0.21 -0.10 -0.14 -0.04 21 1 -0.02 0.00 0.02 -0.07 0.05 0.28 -0.04 -0.19 -0.05 22 1 -0.01 0.09 0.02 -0.10 -0.42 -0.11 -0.04 0.18 0.02 23 1 -0.04 0.02 0.09 0.12 -0.10 -0.41 -0.18 0.02 0.17 7 8 9 A A A Frequencies -- 341.1941 367.1627 438.2946 Red. masses -- 2.4662 2.2973 1.7009 Frc consts -- 0.1692 0.1825 0.1925 IR Inten -- 1.3831 1.6895 0.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.05 0.05 0.00 0.04 -0.02 -0.05 0.01 2 6 -0.05 0.05 -0.04 0.05 -0.08 -0.01 0.01 -0.08 0.06 3 6 -0.09 0.05 0.06 -0.05 -0.05 -0.11 0.01 -0.04 -0.15 4 6 -0.05 0.13 0.10 -0.07 0.01 -0.06 -0.02 0.12 -0.01 5 6 0.00 -0.07 -0.04 -0.06 0.02 0.05 0.00 0.02 -0.02 6 6 0.06 -0.09 -0.01 0.16 -0.02 -0.08 -0.02 0.01 0.05 7 1 0.04 -0.10 -0.13 0.14 -0.23 -0.42 -0.02 0.09 0.17 8 1 0.18 -0.10 0.01 0.53 0.15 -0.07 -0.16 -0.04 0.05 9 8 0.16 0.05 -0.07 -0.05 0.12 0.10 0.01 -0.03 -0.03 10 1 0.19 0.07 0.15 -0.07 0.21 0.11 0.01 -0.03 -0.03 11 1 0.20 0.05 -0.21 0.02 0.12 -0.00 0.03 -0.04 0.03 12 1 -0.04 -0.14 -0.06 -0.14 -0.01 0.09 -0.03 -0.02 -0.02 13 1 0.12 0.41 0.11 -0.17 0.02 -0.09 -0.02 0.52 -0.08 14 1 -0.23 0.11 0.36 0.00 -0.01 -0.03 -0.11 0.08 0.37 15 1 -0.05 -0.01 0.09 -0.10 -0.06 -0.12 0.00 -0.03 -0.15 16 6 -0.09 -0.07 -0.02 -0.04 -0.05 0.04 0.04 0.03 0.02 17 1 -0.09 -0.11 -0.06 -0.14 -0.08 0.10 -0.04 0.04 0.11 18 1 0.03 -0.08 -0.09 -0.04 -0.06 0.10 -0.05 0.03 0.11 19 1 -0.20 -0.15 -0.04 0.08 -0.02 0.07 0.23 0.10 0.06 20 1 -0.15 0.18 -0.11 0.06 -0.19 0.03 0.14 -0.35 0.19 21 1 0.08 0.03 -0.18 0.06 0.04 0.07 -0.09 0.10 0.30 22 1 0.00 -0.05 0.04 0.05 0.15 0.01 -0.03 -0.12 0.02 23 1 0.06 -0.07 0.05 -0.03 -0.00 0.15 -0.05 -0.04 -0.07 10 11 12 A A A Frequencies -- 455.6651 489.1547 554.6571 Red. masses -- 3.3397 2.5621 4.0034 Frc consts -- 0.4085 0.3612 0.7257 IR Inten -- 1.7753 11.1566 119.3475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.05 0.12 0.17 -0.08 0.03 0.03 -0.03 2 6 -0.04 0.05 -0.00 0.16 -0.03 0.02 0.02 0.01 -0.00 3 6 0.15 0.04 -0.01 -0.02 -0.06 0.05 -0.04 -0.00 0.02 4 6 -0.06 -0.05 0.07 -0.10 -0.06 0.07 0.10 0.03 -0.03 5 6 -0.09 -0.15 0.01 -0.13 0.02 -0.03 0.17 -0.12 -0.28 6 6 -0.13 -0.14 -0.12 -0.07 0.03 -0.05 -0.03 -0.08 -0.05 7 1 -0.14 -0.20 -0.24 -0.00 -0.05 0.24 -0.02 0.16 0.25 8 1 0.01 -0.04 -0.13 -0.30 -0.00 -0.07 -0.37 -0.28 -0.05 9 8 0.01 0.10 0.05 0.05 -0.01 -0.06 -0.07 0.08 0.27 10 1 0.03 0.17 0.26 0.09 -0.03 0.18 -0.12 0.15 -0.01 11 1 0.05 0.12 -0.26 0.09 -0.02 -0.06 -0.21 0.11 0.05 12 1 -0.05 -0.09 0.03 -0.09 0.08 -0.03 0.06 0.00 -0.08 13 1 -0.06 0.09 0.05 -0.04 0.04 0.08 0.29 0.22 -0.02 14 1 -0.24 -0.03 0.13 -0.10 -0.07 0.17 -0.05 0.02 0.13 15 1 0.24 0.05 0.00 -0.01 -0.13 0.07 -0.11 0.00 -0.00 16 6 0.24 0.07 0.02 -0.05 -0.06 0.01 -0.09 -0.02 -0.01 17 1 0.17 0.06 0.09 -0.05 -0.09 -0.00 -0.03 -0.02 -0.06 18 1 0.20 0.06 0.08 0.03 -0.07 -0.03 -0.07 -0.02 -0.05 19 1 0.35 0.10 0.05 -0.10 -0.12 0.01 -0.17 -0.03 -0.03 20 1 -0.05 0.01 0.01 0.38 -0.11 0.11 0.12 -0.02 0.04 21 1 -0.13 -0.04 0.01 -0.02 0.02 0.22 -0.04 0.06 0.08 22 1 -0.17 0.14 -0.08 0.21 0.43 -0.10 0.04 0.24 -0.07 23 1 0.02 -0.02 0.10 -0.01 0.14 0.21 0.01 -0.01 0.19 13 14 15 A A A Frequencies -- 683.8796 766.2833 796.1354 Red. masses -- 2.3693 2.0879 1.4362 Frc consts -- 0.6529 0.7223 0.5363 IR Inten -- 19.2766 30.3291 217.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.08 -0.02 -0.14 -0.01 0.01 -0.00 0.00 2 6 -0.03 0.05 -0.04 0.02 -0.13 -0.02 -0.02 0.08 -0.01 3 6 -0.03 0.04 -0.08 -0.01 0.06 0.08 0.00 -0.01 -0.06 4 6 0.07 0.01 0.02 0.01 0.16 -0.03 0.08 -0.04 0.03 5 6 0.13 -0.07 0.25 -0.02 0.08 0.03 0.03 0.00 0.02 6 6 -0.02 -0.07 -0.03 -0.00 -0.08 -0.06 -0.04 -0.06 -0.01 7 1 -0.01 0.01 0.08 0.01 0.03 0.14 -0.05 -0.06 -0.07 8 1 -0.15 0.08 -0.09 -0.23 -0.07 -0.09 0.03 -0.02 -0.01 9 8 0.02 -0.01 -0.02 -0.02 0.02 -0.03 -0.05 0.05 -0.06 10 1 -0.06 0.06 -0.39 0.04 -0.06 0.20 0.11 -0.19 0.57 11 1 -0.11 0.05 -0.37 0.07 -0.02 0.21 0.21 -0.07 0.64 12 1 0.20 -0.09 0.17 -0.09 0.01 0.03 0.14 0.01 -0.06 13 1 -0.08 -0.04 -0.01 -0.03 -0.19 0.02 0.05 -0.00 0.01 14 1 0.08 0.02 -0.02 0.11 0.20 -0.35 0.11 -0.05 0.07 15 1 -0.07 0.01 -0.08 -0.04 -0.01 0.09 0.01 -0.01 -0.05 16 6 -0.09 -0.01 -0.00 0.06 0.03 0.01 -0.05 -0.02 -0.01 17 1 -0.13 -0.03 0.03 0.13 0.01 -0.08 -0.08 0.00 0.04 18 1 -0.08 -0.01 0.01 0.17 0.02 -0.10 -0.11 -0.01 0.04 19 1 -0.04 -0.01 0.01 -0.12 -0.05 -0.02 0.04 0.03 0.01 20 1 0.19 -0.11 0.08 0.11 -0.08 -0.01 0.05 -0.02 0.03 21 1 -0.17 0.21 0.20 0.03 -0.08 0.01 -0.05 0.15 0.07 22 1 0.03 0.35 -0.12 0.06 0.32 -0.06 0.02 0.01 0.00 23 1 -0.01 -0.03 0.29 -0.23 -0.18 0.44 0.14 -0.03 0.05 16 17 18 A A A Frequencies -- 839.2732 851.5602 865.5511 Red. masses -- 2.2849 1.5309 2.0834 Frc consts -- 0.9482 0.6541 0.9196 IR Inten -- 16.9731 4.8137 17.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.09 -0.05 0.02 -0.03 -0.03 -0.10 0.08 2 6 -0.12 -0.03 -0.04 0.04 -0.03 -0.09 0.08 -0.01 -0.06 3 6 -0.01 0.02 0.00 -0.01 0.04 0.05 -0.03 0.08 -0.07 4 6 -0.10 0.01 0.07 0.04 -0.00 -0.05 -0.09 -0.06 0.16 5 6 0.07 -0.11 -0.04 0.01 -0.07 -0.00 0.07 0.02 -0.07 6 6 0.20 0.06 0.08 -0.07 0.04 0.11 -0.06 0.06 -0.03 7 1 0.22 0.17 0.28 -0.13 -0.07 -0.37 -0.13 0.22 -0.22 8 1 -0.06 -0.03 0.06 0.39 0.16 0.14 0.06 -0.03 0.01 9 8 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 0.03 -0.00 0.01 10 1 0.04 -0.01 0.37 0.00 -0.03 -0.01 0.01 -0.01 -0.14 11 1 0.14 -0.04 0.04 0.01 -0.02 0.10 -0.06 0.01 0.01 12 1 -0.00 -0.29 -0.11 -0.01 -0.13 -0.03 0.24 0.17 -0.11 13 1 -0.14 -0.28 0.10 0.16 0.12 -0.04 -0.10 -0.31 0.19 14 1 -0.16 0.06 -0.28 -0.15 0.01 0.04 -0.07 -0.02 -0.17 15 1 0.09 -0.09 0.05 -0.18 -0.07 0.04 0.13 -0.07 0.01 16 6 0.03 0.01 -0.01 0.02 0.02 0.03 -0.02 0.04 -0.04 17 1 -0.03 0.01 0.04 0.13 -0.03 -0.12 -0.36 -0.15 0.14 18 1 0.04 0.01 0.02 0.20 0.02 -0.14 0.23 -0.02 0.07 19 1 0.12 0.02 0.01 -0.26 -0.11 -0.03 0.21 -0.07 0.06 20 1 0.02 -0.18 0.05 0.33 -0.15 0.04 0.17 -0.14 0.01 21 1 -0.29 0.01 0.14 -0.19 0.05 0.18 0.15 0.23 0.08 22 1 -0.01 0.08 -0.09 0.23 -0.02 0.05 0.09 -0.06 0.10 23 1 -0.17 0.11 -0.13 -0.17 0.04 -0.04 -0.11 -0.09 0.09 19 20 21 A A A Frequencies -- 888.6264 942.0750 974.1953 Red. masses -- 1.6004 1.6371 1.3972 Frc consts -- 0.7446 0.8561 0.7813 IR Inten -- 7.8564 1.7576 1.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 0.04 0.04 0.02 0.05 0.04 2 6 -0.07 0.06 -0.07 0.11 -0.03 0.01 -0.04 -0.03 -0.03 3 6 0.02 -0.06 0.00 0.06 0.02 -0.02 -0.06 0.02 -0.04 4 6 0.04 0.10 0.05 0.07 0.08 -0.00 0.04 -0.05 0.03 5 6 -0.07 0.07 -0.06 -0.00 -0.07 0.03 -0.02 0.04 0.02 6 6 -0.03 -0.07 0.02 -0.04 0.05 -0.03 0.03 -0.04 -0.04 7 1 -0.04 -0.16 -0.08 -0.07 0.17 -0.07 0.07 -0.07 0.17 8 1 0.15 -0.20 0.09 -0.02 -0.03 0.00 -0.08 -0.20 -0.01 9 8 0.02 -0.02 0.02 -0.05 -0.05 -0.00 -0.01 -0.00 0.00 10 1 -0.03 0.09 -0.10 -0.03 0.21 0.56 -0.01 0.05 0.11 11 1 -0.04 0.02 -0.22 0.24 -0.03 -0.51 0.04 0.00 -0.12 12 1 -0.11 0.08 -0.01 -0.02 -0.10 0.03 0.07 0.15 0.03 13 1 0.08 -0.29 0.13 -0.01 -0.08 -0.00 -0.01 0.02 0.00 14 1 0.23 0.12 -0.27 0.13 0.10 -0.16 0.17 -0.08 0.13 15 1 0.13 -0.26 0.08 0.06 -0.01 -0.01 -0.32 -0.14 -0.06 16 6 0.00 -0.04 -0.00 -0.08 -0.01 0.01 0.04 0.09 0.03 17 1 0.10 0.11 0.01 -0.11 -0.04 0.02 -0.02 -0.17 -0.11 18 1 -0.23 -0.00 0.03 -0.06 -0.02 0.02 0.51 0.04 -0.18 19 1 0.06 0.08 -0.01 -0.07 -0.03 0.01 -0.26 -0.21 0.01 20 1 0.14 -0.23 0.09 -0.04 -0.03 -0.04 -0.15 -0.26 0.01 21 1 -0.24 0.22 0.22 0.20 -0.05 -0.08 -0.06 0.04 0.04 22 1 0.15 -0.15 0.08 -0.12 -0.15 0.05 -0.11 -0.16 0.04 23 1 0.21 0.02 -0.09 -0.06 0.07 -0.18 0.14 0.06 -0.17 22 23 24 A A A Frequencies -- 984.3946 987.9578 1053.6167 Red. masses -- 1.6597 1.6576 1.8007 Frc consts -- 0.9476 0.9532 1.1778 IR Inten -- 5.2276 5.8453 6.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.05 0.00 -0.07 -0.05 0.17 -0.01 0.01 2 6 -0.02 0.11 -0.03 -0.06 0.01 -0.00 -0.13 -0.09 0.04 3 6 -0.06 -0.06 -0.01 -0.04 0.04 0.00 -0.01 0.03 0.02 4 6 -0.03 -0.05 -0.01 0.11 -0.07 0.01 -0.02 0.01 -0.01 5 6 0.01 0.00 -0.01 -0.10 0.04 -0.03 0.06 -0.01 0.00 6 6 0.03 0.09 -0.04 0.04 0.03 0.06 -0.08 0.05 -0.03 7 1 -0.01 0.32 -0.01 0.07 -0.10 0.05 -0.13 0.12 -0.20 8 1 -0.11 0.09 -0.06 0.06 0.09 0.04 0.06 0.11 -0.02 9 8 -0.02 -0.03 0.00 -0.02 -0.04 0.01 -0.02 -0.02 -0.00 10 1 -0.02 0.12 0.26 -0.04 0.13 0.17 -0.01 0.07 0.19 11 1 0.11 -0.02 -0.28 0.07 -0.01 -0.30 0.08 -0.02 -0.18 12 1 0.02 0.03 -0.00 -0.18 -0.01 -0.01 0.21 0.15 -0.00 13 1 -0.13 0.07 -0.06 0.32 0.05 0.06 -0.14 0.06 -0.06 14 1 0.00 -0.07 0.11 0.29 -0.12 0.24 -0.13 0.03 -0.06 15 1 -0.24 -0.09 -0.04 0.10 0.22 -0.01 0.01 0.21 -0.02 16 6 0.09 -0.04 0.04 0.00 0.04 -0.06 -0.00 0.01 -0.01 17 1 0.44 0.15 -0.14 -0.29 -0.08 0.13 -0.06 -0.01 0.03 18 1 -0.16 0.02 -0.11 0.12 -0.01 0.11 0.03 0.00 0.03 19 1 -0.15 0.08 -0.06 0.28 0.01 0.03 0.06 0.01 0.01 20 1 0.13 0.06 0.04 0.11 0.16 0.00 -0.14 -0.03 0.02 21 1 0.07 0.35 0.08 -0.08 0.01 0.02 -0.30 -0.34 -0.00 22 1 0.08 0.08 0.03 0.17 0.19 -0.05 0.42 -0.01 0.07 23 1 0.01 -0.12 0.20 -0.23 -0.07 0.19 0.40 -0.06 0.12 25 26 27 A A A Frequencies -- 1077.9207 1103.1737 1133.0302 Red. masses -- 1.2288 2.8879 1.4623 Frc consts -- 0.8412 2.0707 1.1060 IR Inten -- 6.5089 2.6032 4.1609 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.03 -0.03 -0.09 0.04 -0.05 0.00 0.01 2 6 -0.02 0.01 0.01 -0.05 0.04 -0.08 0.03 0.06 -0.01 3 6 -0.00 -0.02 -0.00 0.30 0.07 0.01 0.00 -0.12 0.06 4 6 0.03 0.02 -0.01 -0.02 -0.09 -0.04 -0.05 0.02 -0.06 5 6 -0.04 -0.07 0.00 -0.06 0.06 -0.02 0.03 0.01 0.02 6 6 -0.01 0.07 -0.02 0.08 0.02 -0.02 0.02 -0.02 -0.01 7 1 -0.02 0.07 -0.03 0.09 0.13 0.13 -0.09 0.43 -0.12 8 1 -0.16 0.46 -0.17 -0.11 -0.03 -0.04 -0.01 -0.19 0.03 9 8 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 10 1 0.01 -0.05 -0.11 -0.01 0.01 -0.02 0.00 -0.01 -0.02 11 1 -0.04 0.00 0.13 -0.02 0.01 -0.03 0.00 0.00 0.04 12 1 -0.23 -0.27 0.02 -0.07 0.12 0.03 -0.25 -0.22 0.09 13 1 0.36 -0.09 0.11 -0.08 0.18 -0.10 -0.15 0.06 -0.09 14 1 -0.07 0.04 -0.06 -0.24 -0.07 0.07 0.24 -0.03 0.11 15 1 0.05 -0.29 0.08 0.39 0.05 0.03 0.03 -0.17 0.08 16 6 -0.00 0.03 -0.01 -0.15 -0.00 0.09 -0.01 0.06 -0.05 17 1 -0.09 -0.05 0.01 -0.11 -0.11 -0.04 -0.26 -0.13 0.05 18 1 0.12 0.01 -0.00 -0.03 -0.01 -0.07 0.26 0.00 0.06 19 1 0.02 -0.05 0.02 -0.45 -0.16 0.04 0.15 -0.11 0.04 20 1 -0.24 -0.24 0.02 0.06 -0.25 0.04 0.21 0.19 0.01 21 1 0.10 0.14 0.01 -0.31 -0.01 0.11 -0.24 -0.19 0.03 22 1 -0.18 0.04 -0.04 0.00 0.00 0.03 0.06 -0.04 0.05 23 1 0.26 -0.06 0.10 0.08 -0.12 0.14 0.27 -0.05 0.06 28 29 30 A A A Frequencies -- 1138.5899 1191.8532 1241.4514 Red. masses -- 1.7882 1.3817 1.4818 Frc consts -- 1.3658 1.1564 1.3456 IR Inten -- 13.3088 10.1407 3.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.10 0.01 0.02 0.04 -0.05 0.02 0.01 2 6 0.00 0.04 0.09 0.00 -0.04 -0.02 0.08 -0.02 -0.08 3 6 0.06 -0.05 -0.11 -0.01 0.08 -0.06 -0.04 0.09 0.05 4 6 -0.01 0.04 0.08 0.02 -0.01 0.07 -0.01 -0.03 0.00 5 6 0.00 0.01 -0.08 -0.06 -0.06 0.00 0.01 0.06 -0.02 6 6 -0.03 -0.01 0.11 0.01 0.02 -0.06 0.02 -0.04 0.06 7 1 -0.06 -0.09 -0.15 -0.06 0.32 -0.09 -0.01 0.03 -0.02 8 1 0.12 0.24 0.05 -0.12 -0.10 -0.05 -0.02 0.25 -0.04 9 8 0.02 -0.02 0.01 0.02 0.02 -0.00 -0.00 -0.02 0.01 10 1 0.00 0.03 -0.03 0.01 -0.06 -0.19 -0.01 0.05 0.06 11 1 -0.02 -0.01 -0.04 -0.07 0.02 0.20 0.01 -0.01 -0.09 12 1 0.01 -0.17 -0.24 -0.31 -0.34 0.00 0.09 -0.03 -0.17 13 1 -0.36 -0.11 -0.00 -0.03 -0.13 0.08 -0.06 0.06 -0.03 14 1 0.36 0.02 -0.06 0.36 -0.05 0.13 0.10 -0.05 0.08 15 1 -0.09 -0.00 -0.15 -0.06 0.39 -0.15 -0.16 0.16 -0.00 16 6 -0.02 0.04 0.07 0.01 -0.04 0.03 0.02 -0.05 -0.03 17 1 0.06 -0.09 -0.11 0.16 0.07 -0.04 0.05 0.11 0.07 18 1 0.15 0.03 -0.14 -0.13 0.00 -0.05 -0.17 -0.03 0.07 19 1 -0.30 -0.12 0.01 -0.11 0.07 -0.03 0.13 0.13 -0.04 20 1 -0.16 0.15 -0.01 0.07 0.01 -0.01 0.00 -0.27 -0.02 21 1 0.04 -0.16 -0.11 -0.11 -0.13 0.00 -0.20 -0.20 0.03 22 1 -0.10 0.23 -0.16 0.20 -0.12 0.11 -0.47 0.03 -0.10 23 1 0.12 -0.10 0.22 0.00 0.04 -0.09 0.50 -0.09 0.13 31 32 33 A A A Frequencies -- 1268.3476 1293.1020 1333.0727 Red. masses -- 1.2553 1.2201 1.3456 Frc consts -- 1.1898 1.2020 1.4089 IR Inten -- 4.0560 2.1294 2.7908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.08 -0.05 -0.00 0.06 -0.01 0.04 0.01 2 6 0.03 0.00 0.05 0.02 0.02 0.00 -0.02 -0.05 -0.03 3 6 -0.02 0.03 -0.07 -0.01 -0.04 -0.08 -0.06 -0.04 -0.02 4 6 -0.03 -0.02 0.00 0.01 0.02 0.03 -0.07 0.00 -0.04 5 6 0.01 0.04 0.02 -0.02 -0.01 0.00 0.06 0.03 0.00 6 6 0.01 -0.01 0.04 0.03 0.01 -0.02 -0.01 -0.04 0.01 7 1 -0.08 0.34 -0.11 0.09 -0.16 0.14 -0.01 -0.04 0.01 8 1 0.17 -0.39 0.18 -0.10 0.23 -0.11 -0.00 0.18 -0.05 9 8 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 10 1 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.01 0.02 0.07 11 1 0.02 -0.00 -0.04 0.00 0.00 -0.02 0.03 -0.01 -0.06 12 1 -0.16 0.13 0.26 0.13 0.14 -0.02 0.01 -0.02 0.02 13 1 0.50 -0.10 0.17 0.32 -0.11 0.14 0.21 -0.03 0.05 14 1 -0.21 -0.00 -0.01 -0.25 0.08 -0.15 0.18 -0.05 0.10 15 1 0.03 -0.09 -0.03 -0.13 0.00 -0.13 0.70 0.35 0.06 16 6 0.01 -0.02 0.03 0.00 0.01 0.02 -0.00 0.02 0.07 17 1 0.09 0.01 -0.03 0.03 -0.05 -0.05 0.14 -0.04 -0.11 18 1 -0.06 0.01 -0.07 0.01 0.02 -0.07 0.12 0.03 -0.12 19 1 -0.07 0.04 -0.01 -0.03 -0.01 0.00 -0.13 -0.04 0.03 20 1 -0.18 -0.07 -0.00 0.36 0.40 -0.01 0.17 0.09 -0.02 21 1 0.03 -0.13 -0.06 -0.31 -0.36 -0.00 0.15 0.21 0.01 22 1 -0.01 0.13 -0.10 0.00 -0.10 0.10 -0.09 -0.03 0.00 23 1 0.20 -0.07 0.12 0.11 -0.02 0.03 0.14 0.02 -0.03 34 35 36 A A A Frequencies -- 1342.3323 1348.8013 1375.8037 Red. masses -- 1.2080 1.3390 1.3818 Frc consts -- 1.2825 1.4353 1.5410 IR Inten -- 41.6044 5.0220 3.7764 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.04 0.03 -0.02 -0.10 0.03 -0.03 2 6 -0.02 -0.01 -0.03 -0.05 -0.08 -0.01 0.03 0.01 0.02 3 6 0.02 -0.03 0.02 0.01 -0.04 0.01 0.04 -0.03 0.02 4 6 0.01 0.01 0.04 0.09 -0.01 0.04 -0.03 -0.02 0.02 5 6 0.05 -0.05 -0.05 -0.05 0.03 0.01 0.07 0.07 -0.02 6 6 -0.02 0.02 0.03 0.01 0.04 -0.01 0.02 -0.07 0.00 7 1 0.01 -0.10 0.03 0.01 0.05 0.02 0.03 -0.12 0.03 8 1 0.08 0.07 0.02 0.07 -0.25 0.10 -0.13 0.33 -0.15 9 8 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.01 -0.01 -0.01 10 1 0.02 -0.04 -0.01 -0.00 0.01 -0.04 -0.01 0.03 0.06 11 1 0.03 -0.01 0.01 -0.04 0.01 0.02 0.04 -0.01 -0.07 12 1 -0.40 0.32 0.65 -0.03 -0.19 -0.19 -0.23 -0.09 0.12 13 1 -0.17 -0.06 -0.00 -0.15 0.06 -0.05 0.11 -0.01 0.06 14 1 -0.02 0.02 -0.03 -0.42 0.08 -0.18 -0.11 0.00 -0.05 15 1 -0.16 0.27 -0.11 -0.09 0.23 -0.08 -0.26 0.21 -0.11 16 6 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.02 17 1 -0.04 -0.02 0.01 -0.03 -0.03 -0.01 -0.04 -0.01 0.02 18 1 0.00 0.00 0.03 0.05 0.00 0.02 -0.04 -0.01 0.07 19 1 0.00 -0.03 0.00 0.03 -0.05 0.02 0.00 -0.05 0.00 20 1 0.12 0.01 0.00 0.22 0.19 -0.01 -0.23 -0.18 -0.00 21 1 -0.01 0.05 0.00 0.32 0.32 -0.02 0.15 0.13 -0.00 22 1 -0.30 0.06 -0.08 -0.05 0.03 -0.03 0.61 -0.12 0.19 23 1 0.01 -0.00 0.00 0.45 -0.06 0.09 0.08 -0.00 -0.01 37 38 39 A A A Frequencies -- 1385.5169 1393.6429 1399.3634 Red. masses -- 1.4527 1.5681 1.5612 Frc consts -- 1.6430 1.7944 1.8012 IR Inten -- 3.4156 3.9996 5.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.00 0.11 0.03 0.02 -0.00 0.02 -0.01 2 6 0.05 0.08 -0.04 -0.07 -0.03 -0.01 0.03 0.01 0.01 3 6 -0.00 -0.12 0.04 0.09 -0.02 0.01 -0.08 -0.03 -0.00 4 6 -0.02 0.05 -0.01 -0.06 -0.01 -0.00 0.10 -0.00 0.02 5 6 -0.04 -0.03 0.03 0.01 0.07 0.02 -0.09 -0.03 -0.02 6 6 -0.00 0.05 -0.01 -0.01 -0.11 0.03 0.07 -0.10 0.06 7 1 0.02 -0.04 0.02 -0.15 0.41 -0.21 -0.11 0.45 -0.30 8 1 0.04 -0.21 0.07 -0.05 0.17 -0.06 -0.25 0.23 -0.10 9 8 0.01 0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 10 1 0.00 -0.00 -0.02 -0.01 0.04 0.04 0.00 -0.01 -0.05 11 1 -0.02 0.01 0.03 -0.00 -0.00 -0.05 -0.04 0.01 0.03 12 1 0.26 0.01 -0.20 0.04 -0.10 -0.16 0.13 0.36 0.09 13 1 0.18 -0.17 0.09 0.28 -0.02 0.10 -0.25 0.09 -0.10 14 1 -0.07 0.05 0.03 -0.05 0.00 -0.03 -0.26 0.06 -0.14 15 1 -0.07 0.63 -0.18 -0.39 0.10 -0.14 0.29 0.07 0.06 16 6 0.00 0.03 -0.01 -0.02 0.01 -0.02 0.04 0.02 0.01 17 1 -0.02 -0.08 -0.06 -0.02 -0.01 -0.02 -0.07 -0.09 0.02 18 1 0.02 0.01 0.07 0.02 -0.01 0.06 -0.08 0.04 -0.01 19 1 0.02 -0.16 0.05 0.07 -0.05 0.02 -0.12 -0.07 -0.01 20 1 -0.20 -0.39 0.03 0.18 0.15 0.01 -0.16 -0.05 -0.03 21 1 -0.10 -0.07 -0.02 0.08 0.15 -0.00 -0.05 -0.02 0.05 22 1 -0.06 0.11 -0.05 -0.32 -0.02 -0.09 0.09 0.01 0.01 23 1 -0.10 -0.02 -0.03 -0.35 0.12 -0.12 -0.10 0.05 -0.09 40 41 42 A A A Frequencies -- 1406.2045 1418.6830 1470.3439 Red. masses -- 1.3639 1.3492 1.0811 Frc consts -- 1.5890 1.5999 1.3771 IR Inten -- 2.7371 3.5968 15.6965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.01 2 6 -0.01 -0.02 0.01 0.04 0.05 -0.00 0.01 0.00 -0.00 3 6 0.04 0.01 0.02 -0.05 -0.02 -0.02 -0.01 -0.01 0.00 4 6 -0.02 0.03 -0.02 0.06 -0.04 0.04 -0.02 -0.03 0.04 5 6 -0.06 -0.08 -0.01 0.04 0.08 -0.00 -0.03 -0.03 0.00 6 6 0.04 -0.00 0.03 -0.03 -0.01 -0.01 -0.03 -0.02 -0.03 7 1 0.01 0.10 -0.06 -0.02 -0.04 0.00 0.02 0.26 0.42 8 1 -0.08 0.05 -0.01 0.01 -0.01 -0.01 0.44 0.14 0.01 9 8 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 10 1 0.01 -0.02 -0.05 -0.01 0.02 0.03 0.01 -0.02 -0.03 11 1 -0.02 0.00 0.05 0.01 -0.00 -0.04 -0.02 0.00 0.04 12 1 0.24 0.36 0.08 -0.28 -0.30 -0.02 0.05 0.07 0.00 13 1 0.03 -0.09 0.02 -0.13 0.11 -0.05 0.11 0.47 -0.03 14 1 0.19 -0.01 0.11 -0.32 0.03 -0.17 0.24 0.03 -0.46 15 1 -0.12 -0.01 -0.02 0.15 0.05 0.01 0.00 0.04 -0.01 16 6 -0.11 -0.03 0.00 -0.08 -0.02 0.03 -0.00 0.01 -0.01 17 1 0.32 0.23 -0.18 0.30 0.13 -0.21 0.04 0.03 -0.02 18 1 0.43 -0.09 -0.04 0.36 -0.05 -0.15 0.00 -0.01 0.09 19 1 0.42 0.14 0.11 0.34 0.14 0.10 0.00 -0.09 0.02 20 1 -0.00 0.02 -0.00 -0.13 -0.07 -0.01 -0.05 -0.02 -0.01 21 1 0.13 0.12 -0.00 -0.20 -0.16 0.04 -0.01 0.01 0.02 22 1 0.14 0.01 0.03 -0.08 -0.01 -0.01 0.04 -0.00 0.00 23 1 0.16 -0.02 0.02 -0.22 0.03 -0.03 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1477.8764 1487.8355 1490.2326 Red. masses -- 1.0950 1.0719 1.0487 Frc consts -- 1.4091 1.3980 1.3721 IR Inten -- 8.0255 12.9542 15.4688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.01 -0.02 0.03 0.00 0.01 -0.00 2 6 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.00 0.00 0.01 3 6 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 -0.03 4 6 0.04 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.00 5 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 6 6 -0.03 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.00 7 1 0.01 0.25 0.38 -0.01 -0.07 -0.14 -0.00 -0.01 -0.01 8 1 0.40 0.21 -0.02 -0.16 -0.04 -0.00 -0.01 0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.01 0.06 0.02 0.00 -0.02 -0.01 -0.00 0.01 0.01 11 1 -0.06 0.00 0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 12 1 -0.00 0.01 -0.03 -0.00 -0.01 0.00 -0.03 -0.02 0.00 13 1 -0.16 -0.37 -0.00 0.07 0.20 -0.01 -0.02 -0.09 0.01 14 1 -0.20 -0.01 0.35 0.06 0.02 -0.20 -0.07 -0.01 0.07 15 1 0.03 -0.03 0.02 0.01 0.03 -0.01 0.09 -0.04 0.00 16 6 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.04 17 1 -0.05 -0.00 0.05 -0.10 0.22 0.28 0.23 0.44 0.10 18 1 0.04 0.00 -0.11 0.24 -0.05 -0.05 0.17 -0.12 0.65 19 1 -0.01 0.13 -0.03 -0.20 0.28 -0.14 -0.24 -0.40 0.00 20 1 0.20 -0.20 0.14 0.26 -0.22 0.17 0.06 -0.00 0.02 21 1 0.15 -0.14 -0.25 0.16 -0.16 -0.29 -0.00 -0.06 -0.05 22 1 0.05 -0.03 0.02 0.06 0.33 -0.03 -0.02 -0.09 0.01 23 1 -0.03 0.01 -0.00 0.07 0.03 -0.33 -0.03 -0.00 0.08 46 47 48 A A A Frequencies -- 1492.0968 1497.1467 1667.1584 Red. masses -- 1.0665 1.0933 1.0839 Frc consts -- 1.3989 1.4438 1.7750 IR Inten -- 16.9369 5.6595 205.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.02 -0.05 0.05 -0.00 0.00 0.00 2 6 0.03 -0.02 -0.01 0.03 -0.03 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.04 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 4 6 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 5 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.00 0.01 0.00 7 1 0.00 0.05 0.07 -0.00 0.05 0.12 0.01 -0.03 -0.04 8 1 0.09 0.01 0.01 0.13 0.06 -0.00 -0.04 -0.02 0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.04 10 1 -0.00 0.01 0.00 -0.00 0.02 0.02 -0.10 0.66 0.25 11 1 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.64 0.04 0.26 12 1 0.03 0.01 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.05 13 1 0.02 -0.07 0.02 -0.03 -0.15 0.01 0.02 0.04 -0.00 14 1 -0.04 0.01 0.03 -0.07 -0.01 0.14 0.02 -0.00 -0.04 15 1 -0.01 0.10 -0.04 -0.02 -0.03 -0.00 0.00 -0.00 0.00 16 6 0.01 -0.04 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.18 0.26 0.39 0.03 0.04 -0.01 -0.00 -0.00 0.00 18 1 0.30 -0.05 -0.10 -0.01 -0.01 0.09 -0.00 0.00 -0.00 19 1 -0.27 0.40 -0.19 -0.02 -0.07 0.01 -0.00 0.00 -0.00 20 1 -0.25 0.19 -0.15 -0.20 0.24 -0.15 0.00 -0.00 0.00 21 1 -0.15 0.17 0.27 -0.15 0.12 0.27 -0.00 -0.00 -0.00 22 1 -0.05 -0.20 0.01 0.09 0.57 -0.06 0.00 -0.00 0.00 23 1 -0.07 -0.02 0.20 0.15 0.04 -0.55 0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2996.9564 3007.5242 3017.0426 Red. masses -- 1.0738 1.0740 1.0400 Frc consts -- 5.6827 5.7236 5.5776 IR Inten -- 6.2323 41.6280 37.6187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 2 6 0.02 -0.02 -0.05 0.03 -0.02 -0.03 0.00 -0.00 -0.00 3 6 -0.01 0.01 0.05 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.02 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 -0.00 8 1 0.00 -0.00 -0.01 -0.01 0.01 0.05 -0.01 0.02 0.05 9 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 13 1 -0.03 0.02 0.10 0.09 -0.05 -0.28 0.09 -0.06 -0.31 14 1 0.01 0.03 0.00 0.00 0.06 0.01 0.02 0.19 0.04 15 1 0.14 -0.16 -0.59 -0.15 0.17 0.64 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.04 0.01 -0.02 17 1 0.03 -0.03 0.03 0.03 -0.02 0.03 -0.26 0.23 -0.29 18 1 0.01 0.06 0.01 0.01 0.05 0.01 -0.07 -0.49 -0.07 19 1 -0.01 0.01 0.03 0.05 -0.05 -0.18 -0.16 0.15 0.58 20 1 -0.20 0.20 0.68 -0.15 0.15 0.50 -0.02 0.02 0.07 21 1 -0.10 0.09 -0.13 -0.15 0.13 -0.19 -0.01 0.01 -0.01 22 1 0.02 -0.01 -0.08 0.03 -0.03 -0.14 0.00 -0.00 -0.02 23 1 -0.00 -0.04 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 52 53 54 A A A Frequencies -- 3022.8571 3028.5411 3032.8228 Red. masses -- 1.0610 1.0676 1.0617 Frc consts -- 5.7121 5.7693 5.7535 IR Inten -- 37.8916 22.7770 25.5167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.01 -0.06 0.01 0.02 -0.01 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 3 6 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 0.03 -0.05 -0.00 -0.00 0.01 0.01 0.01 -0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.01 0.01 0.02 -0.00 0.01 0.03 -0.04 -0.03 -0.05 7 1 -0.12 -0.02 0.03 -0.03 -0.00 0.01 0.54 0.10 -0.12 8 1 0.04 -0.07 -0.22 0.06 -0.10 -0.32 -0.12 0.20 0.66 9 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.01 0.02 -0.02 0.02 -0.01 0.02 -0.04 0.03 -0.04 13 1 -0.19 0.13 0.66 0.04 -0.02 -0.13 -0.05 0.03 0.17 14 1 -0.04 -0.44 -0.08 0.01 0.08 0.01 -0.02 -0.15 -0.02 15 1 -0.06 0.07 0.27 -0.00 0.00 0.00 -0.01 0.01 0.03 16 6 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 -0.12 0.10 -0.13 0.01 -0.01 0.02 -0.01 0.01 -0.01 18 1 -0.03 -0.22 -0.03 0.00 0.02 0.00 -0.00 -0.02 -0.00 19 1 -0.06 0.05 0.19 0.01 -0.01 -0.02 -0.01 0.01 0.02 20 1 -0.04 0.04 0.14 -0.00 0.00 0.03 -0.01 0.01 0.03 21 1 -0.06 0.05 -0.07 -0.13 0.12 -0.16 -0.05 0.04 -0.06 22 1 -0.01 0.00 0.03 -0.21 0.16 0.78 -0.06 0.05 0.22 23 1 -0.00 -0.01 -0.00 -0.04 -0.33 -0.07 -0.04 -0.24 -0.05 55 56 57 A A A Frequencies -- 3056.8553 3058.9342 3065.8365 Red. masses -- 1.0974 1.0981 1.0974 Frc consts -- 6.0418 6.0540 6.0776 IR Inten -- 51.4689 33.4404 35.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.00 2 6 0.03 -0.02 0.05 -0.02 0.02 -0.05 0.01 -0.01 0.01 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 4 6 0.00 -0.05 -0.04 0.00 -0.05 -0.03 -0.00 0.01 0.01 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.07 -0.00 0.05 7 1 -0.01 -0.00 0.00 0.21 0.04 -0.04 0.74 0.14 -0.14 8 1 -0.01 0.02 0.05 0.02 -0.04 -0.11 0.06 -0.14 -0.45 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.02 13 1 -0.10 0.05 0.34 -0.09 0.05 0.31 0.02 -0.01 -0.08 14 1 0.07 0.60 0.09 0.06 0.57 0.08 -0.01 -0.10 -0.02 15 1 -0.00 0.00 0.01 -0.03 0.04 0.15 0.01 -0.01 -0.03 16 6 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 17 1 0.01 -0.01 0.01 -0.04 0.04 -0.04 0.01 -0.01 0.01 18 1 -0.00 -0.01 -0.00 -0.01 -0.07 -0.01 0.00 0.03 0.00 19 1 -0.00 0.00 0.01 0.03 -0.03 -0.12 -0.01 0.01 0.05 20 1 0.07 -0.07 -0.20 -0.07 0.07 0.20 0.01 -0.01 -0.02 21 1 -0.37 0.33 -0.42 0.35 -0.31 0.40 -0.08 0.07 -0.09 22 1 0.03 -0.02 -0.12 -0.03 0.02 0.10 0.02 -0.02 -0.07 23 1 0.01 0.09 0.02 -0.01 -0.06 -0.01 0.05 0.35 0.06 58 59 60 A A A Frequencies -- 3075.3238 3076.6261 3085.6113 Red. masses -- 1.1009 1.1012 1.1019 Frc consts -- 6.1346 6.1412 6.1810 IR Inten -- 22.0895 98.7528 49.3753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.04 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 7 1 -0.15 -0.03 0.03 -0.06 -0.01 0.01 -0.00 -0.00 0.00 8 1 -0.04 0.07 0.24 -0.01 0.02 0.08 -0.00 0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.01 -0.02 0.01 0.06 -0.00 0.00 0.01 14 1 -0.00 -0.01 -0.00 0.01 0.08 0.01 0.00 0.01 0.00 15 1 0.00 -0.00 -0.02 -0.04 0.04 0.15 -0.01 0.01 0.04 16 6 0.00 0.01 0.02 -0.00 -0.05 -0.07 -0.03 0.07 -0.05 17 1 -0.04 0.04 -0.04 0.14 -0.13 0.14 0.49 -0.41 0.53 18 1 -0.03 -0.17 -0.02 0.09 0.61 0.07 -0.08 -0.51 -0.08 19 1 0.05 -0.04 -0.17 -0.18 0.15 0.62 -0.06 0.06 0.16 20 1 -0.03 0.03 0.09 -0.02 0.02 0.07 -0.01 0.01 0.02 21 1 0.01 -0.01 0.01 0.05 -0.05 0.06 0.02 -0.02 0.02 22 1 -0.11 0.06 0.40 -0.03 0.02 0.13 -0.00 0.00 0.00 23 1 0.12 0.79 0.13 0.03 0.18 0.03 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3125.8602 3654.2601 3727.4716 Red. masses -- 1.0902 1.0432 1.0870 Frc consts -- 6.2760 8.2074 8.8985 IR Inten -- 11.4623 239.8129 308.1202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.05 0.04 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 8 0.00 -0.00 0.00 -0.04 0.03 0.01 -0.05 -0.05 0.00 10 1 -0.00 -0.00 -0.00 0.68 0.18 -0.11 0.67 0.15 -0.10 11 1 0.00 0.00 -0.00 -0.11 -0.68 -0.08 0.09 0.71 0.07 12 1 0.57 -0.51 0.63 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.00 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 115.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 643.851474 1081.827868 1417.139887 X 0.999881 0.015239 0.002371 Y -0.015222 0.999859 -0.007098 Z -0.002479 0.007061 0.999972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13452 0.08006 0.06112 Rotational constants (GHZ): 2.80304 1.66823 1.27351 Zero-point vibrational energy 562398.3 (Joules/Mol) 134.41643 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.16 194.81 330.63 333.18 362.77 (Kelvin) 438.92 490.90 528.27 630.61 655.60 703.78 798.03 983.95 1102.51 1145.46 1207.53 1225.21 1245.34 1278.54 1355.44 1401.65 1416.32 1421.45 1515.92 1550.89 1587.22 1630.18 1638.18 1714.81 1786.17 1824.87 1860.49 1917.99 1931.32 1940.62 1979.47 1993.45 2005.14 2013.37 2023.21 2041.17 2115.50 2126.33 2140.66 2144.11 2146.79 2154.06 2398.67 4311.95 4327.16 4340.85 4349.22 4357.40 4363.56 4398.13 4401.12 4411.05 4424.70 4426.58 4439.51 4497.42 5257.67 5363.00 Zero-point correction= 0.214206 (Hartree/Particle) Thermal correction to Energy= 0.222976 Thermal correction to Enthalpy= 0.223920 Thermal correction to Gibbs Free Energy= 0.181667 Sum of electronic and zero-point Energies= -350.716343 Sum of electronic and thermal Energies= -350.707573 Sum of electronic and thermal Enthalpies= -350.706629 Sum of electronic and thermal Free Energies= -350.748882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.920 34.826 88.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.381 Vibrational 138.142 28.864 20.411 Vibration 1 0.611 1.927 3.008 Vibration 2 0.613 1.918 2.868 Vibration 3 0.652 1.795 1.881 Vibration 4 0.653 1.793 1.867 Vibration 5 0.664 1.759 1.716 Vibration 6 0.696 1.664 1.389 Vibration 7 0.721 1.593 1.207 Vibration 8 0.740 1.540 1.092 Vibration 9 0.798 1.387 0.832 Vibration 10 0.814 1.348 0.779 Vibration 11 0.845 1.274 0.686 Vibration 12 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.274774D-83 -83.561025 -192.406370 Total V=0 0.926633D+15 14.966908 34.462579 Vib (Bot) 0.159153D-96 -96.798185 -222.886058 Vib (Bot) 1 0.162076D+01 0.209718 0.482893 Vib (Bot) 2 0.150355D+01 0.177118 0.407828 Vib (Bot) 3 0.857163D+00 -0.066936 -0.154127 Vib (Bot) 4 0.849950D+00 -0.070607 -0.162577 Vib (Bot) 5 0.773291D+00 -0.111657 -0.257100 Vib (Bot) 6 0.621609D+00 -0.206483 -0.475444 Vib (Bot) 7 0.543809D+00 -0.264553 -0.609157 Vib (Bot) 8 0.496811D+00 -0.303809 -0.699545 Vib (Bot) 9 0.394952D+00 -0.403456 -0.928991 Vib (Bot) 10 0.374609D+00 -0.426422 -0.981873 Vib (Bot) 11 0.339214D+00 -0.469527 -1.081125 Vib (Bot) 12 0.281669D+00 -0.550260 -1.267021 Vib (V=0) 0.536720D+02 1.729748 3.982891 Vib (V=0) 1 0.219613D+01 0.341658 0.786696 Vib (V=0) 2 0.208451D+01 0.319003 0.734532 Vib (V=0) 3 0.149234D+01 0.173866 0.400342 Vib (V=0) 4 0.148611D+01 0.172051 0.396163 Vib (V=0) 5 0.142086D+01 0.152551 0.351261 Vib (V=0) 6 0.129775D+01 0.113190 0.260629 Vib (V=0) 7 0.123873D+01 0.092978 0.214090 Vib (V=0) 8 0.120486D+01 0.080935 0.186360 Vib (V=0) 9 0.113717D+01 0.055826 0.128544 Vib (V=0) 10 0.112477D+01 0.051062 0.117574 Vib (V=0) 11 0.110421D+01 0.043050 0.099127 Vib (V=0) 12 0.107388D+01 0.030956 0.071278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.355651D+06 5.551024 12.781705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004722 -0.000007962 0.000011771 2 6 -0.000001671 -0.000000177 -0.000008543 3 6 0.000002188 -0.000000429 0.000000348 4 6 -0.000006700 0.000000594 -0.000008917 5 6 0.000007052 -0.000011403 0.000001739 6 6 -0.000001116 -0.000007780 -0.000000893 7 1 -0.000002242 -0.000012068 0.000001386 8 1 -0.000006231 -0.000006651 -0.000005752 9 8 0.000003984 0.000022809 -0.000004177 10 1 0.000002479 0.000002140 0.000011626 11 1 -0.000001244 -0.000001141 0.000006562 12 1 -0.000002840 0.000003582 0.000001016 13 1 -0.000007422 0.000007217 -0.000002330 14 1 -0.000003102 0.000010421 -0.000000676 15 1 0.000005369 0.000000838 0.000002992 16 6 0.000001034 0.000008167 -0.000003755 17 1 0.000000992 0.000004265 0.000002482 18 1 -0.000001944 0.000009529 0.000001705 19 1 -0.000005601 0.000005385 -0.000000263 20 1 -0.000002655 -0.000005323 -0.000002127 21 1 0.000005333 -0.000005661 -0.000000639 22 1 0.000008502 -0.000004656 -0.000000331 23 1 0.000001112 -0.000011697 -0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022809 RMS 0.000006126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014464 RMS 0.000002609 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 --- 0.00183 0.00250 0.00397 0.00417 0.00484 Eigenvalues --- 0.01479 0.01559 0.02385 0.02996 0.03261 Eigenvalues --- 0.03508 0.03774 0.03830 0.03915 0.04015 Eigenvalues --- 0.04353 0.04426 0.04515 0.04739 0.04999 Eigenvalues --- 0.05402 0.05937 0.06510 0.06722 0.07092 Eigenvalues --- 0.07328 0.07550 0.07755 0.08549 0.10131 Eigenvalues --- 0.10595 0.11623 0.12040 0.12114 0.13697 Eigenvalues --- 0.14271 0.14830 0.15427 0.17932 0.19233 Eigenvalues --- 0.20701 0.23981 0.24504 0.24870 0.27109 Eigenvalues --- 0.27631 0.28759 0.30019 0.32099 0.32399 Eigenvalues --- 0.32446 0.32593 0.32731 0.32855 0.33080 Eigenvalues --- 0.33261 0.33390 0.33501 0.33805 0.34073 Eigenvalues --- 0.34556 0.48926 0.49136 Angle between quadratic step and forces= 73.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025059 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 -0.00001 0.00000 -0.00005 -0.00005 2.89489 R2 2.89667 -0.00000 0.00000 -0.00001 -0.00001 2.89666 R3 2.06778 -0.00000 0.00000 0.00000 0.00000 2.06778 R4 2.06328 0.00000 0.00000 0.00001 0.00001 2.06329 R5 2.90225 0.00000 0.00000 0.00000 0.00000 2.90225 R6 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R7 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R8 2.90637 -0.00000 0.00000 -0.00001 -0.00001 2.90636 R9 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R10 2.88998 -0.00000 0.00000 -0.00001 -0.00001 2.88996 R11 2.85419 -0.00001 0.00000 -0.00003 -0.00003 2.85416 R12 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R13 2.06717 -0.00000 0.00000 0.00001 0.00001 2.06718 R14 2.85389 0.00000 0.00000 0.00003 0.00003 2.85392 R15 2.99111 -0.00001 0.00000 -0.00019 -0.00019 2.99092 R16 2.05437 0.00000 0.00000 0.00001 0.00001 2.05438 R17 2.06585 -0.00000 0.00000 -0.00001 -0.00001 2.06584 R18 2.06999 0.00000 0.00000 -0.00000 -0.00000 2.06999 R19 1.84390 -0.00001 0.00000 -0.00002 -0.00002 1.84389 R20 1.84438 -0.00000 0.00000 -0.00000 -0.00000 1.84438 R21 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 A1 1.94701 -0.00000 0.00000 0.00003 0.00003 1.94704 A2 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A3 1.92865 0.00000 0.00000 0.00002 0.00002 1.92867 A4 1.91497 -0.00000 0.00000 -0.00005 -0.00005 1.91492 A5 1.89868 -0.00000 0.00000 -0.00001 -0.00001 1.89866 A6 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 A7 1.95586 -0.00000 0.00000 -0.00003 -0.00003 1.95583 A8 1.91216 0.00000 0.00000 0.00003 0.00003 1.91219 A9 1.91678 0.00000 0.00000 -0.00000 -0.00000 1.91678 A10 1.90450 0.00000 0.00000 0.00000 0.00000 1.90450 A11 1.91089 -0.00000 0.00000 -0.00001 -0.00001 1.91089 A12 1.86120 0.00000 0.00000 0.00001 0.00001 1.86120 A13 1.92583 0.00000 0.00000 -0.00003 -0.00003 1.92581 A14 1.88151 -0.00000 0.00000 0.00000 0.00000 1.88151 A15 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A16 1.88531 0.00000 0.00000 0.00004 0.00004 1.88535 A17 1.92860 -0.00000 0.00000 -0.00002 -0.00002 1.92858 A18 1.88305 0.00000 0.00000 0.00001 0.00001 1.88306 A19 1.99469 0.00000 0.00000 0.00004 0.00004 1.99473 A20 1.91545 0.00000 0.00000 -0.00001 -0.00001 1.91544 A21 1.94485 0.00000 0.00000 0.00003 0.00003 1.94488 A22 1.83011 -0.00000 0.00000 -0.00001 -0.00001 1.83010 A23 1.92643 -0.00000 0.00000 -0.00003 -0.00003 1.92640 A24 1.84264 -0.00000 0.00000 -0.00003 -0.00003 1.84261 A25 2.01055 -0.00000 0.00000 -0.00002 -0.00002 2.01053 A26 1.84391 0.00000 0.00000 0.00006 0.00006 1.84397 A27 1.97180 -0.00000 0.00000 -0.00008 -0.00008 1.97171 A28 1.84461 -0.00000 0.00000 -0.00001 -0.00001 1.84460 A29 1.97241 0.00000 0.00000 0.00003 0.00003 1.97244 A30 1.79656 -0.00000 0.00000 0.00005 0.00005 1.79660 A31 1.97761 0.00000 0.00000 0.00001 0.00001 1.97762 A32 1.95392 -0.00000 0.00000 -0.00009 -0.00009 1.95383 A33 1.92179 -0.00000 0.00000 0.00002 0.00002 1.92182 A34 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A35 1.82776 0.00000 0.00000 0.00004 0.00004 1.82781 A36 1.84473 0.00000 0.00000 0.00002 0.00002 1.84475 A37 1.95589 -0.00000 0.00000 0.00003 0.00003 1.95592 A38 1.95616 0.00001 0.00000 0.00012 0.00012 1.95628 A39 1.88127 0.00000 0.00000 0.00010 0.00010 1.88137 A40 1.93291 0.00000 0.00000 0.00000 0.00000 1.93292 A41 1.94293 -0.00000 0.00000 0.00000 0.00000 1.94294 A42 1.93637 0.00000 0.00000 0.00000 0.00000 1.93638 A43 1.88317 0.00000 0.00000 -0.00000 -0.00000 1.88317 A44 1.88312 -0.00000 0.00000 -0.00001 -0.00001 1.88311 A45 1.88305 0.00000 0.00000 0.00000 0.00000 1.88306 D1 -0.97689 -0.00000 0.00000 -0.00004 -0.00004 -0.97693 D2 1.13965 0.00000 0.00000 -0.00003 -0.00003 1.13961 D3 -3.10476 0.00000 0.00000 -0.00001 -0.00001 -3.10477 D4 1.14817 -0.00000 0.00000 -0.00007 -0.00007 1.14810 D5 -3.01848 -0.00000 0.00000 -0.00007 -0.00007 -3.01855 D6 -0.97971 -0.00000 0.00000 -0.00004 -0.00004 -0.97975 D7 -3.09148 -0.00000 0.00000 -0.00005 -0.00005 -3.09154 D8 -0.97494 0.00000 0.00000 -0.00005 -0.00005 -0.97499 D9 1.06383 0.00000 0.00000 -0.00002 -0.00002 1.06380 D10 0.87377 0.00000 0.00000 -0.00004 -0.00004 0.87374 D11 3.06990 0.00000 0.00000 -0.00010 -0.00010 3.06980 D12 -1.16654 -0.00000 0.00000 -0.00011 -0.00011 -1.16666 D13 -1.25062 -0.00000 0.00000 -0.00004 -0.00004 -1.25066 D14 0.94551 0.00000 0.00000 -0.00010 -0.00010 0.94540 D15 2.99225 -0.00000 0.00000 -0.00012 -0.00012 2.99213 D16 3.00572 0.00000 0.00000 -0.00000 -0.00000 3.00572 D17 -1.08134 0.00000 0.00000 -0.00007 -0.00007 -1.08140 D18 0.96540 -0.00000 0.00000 -0.00008 -0.00008 0.96532 D19 0.96531 0.00000 0.00000 0.00005 0.00005 0.96536 D20 -1.08976 -0.00000 0.00000 0.00002 0.00002 -1.08975 D21 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D22 -1.15564 0.00000 0.00000 0.00003 0.00003 -1.15560 D23 3.07248 -0.00000 0.00000 -0.00000 -0.00000 3.07247 D24 1.00229 -0.00000 0.00000 -0.00002 -0.00002 1.00228 D25 3.09655 0.00000 0.00000 0.00003 0.00003 3.09657 D26 1.04148 -0.00000 0.00000 -0.00001 -0.00001 1.04147 D27 -1.02871 -0.00000 0.00000 -0.00002 -0.00002 -1.02873 D28 -0.87170 -0.00000 0.00000 -0.00004 -0.00004 -0.87173 D29 1.17809 -0.00000 0.00000 -0.00003 -0.00003 1.17806 D30 -3.07046 -0.00000 0.00000 -0.00006 -0.00006 -3.07051 D31 1.18104 -0.00000 0.00000 -0.00003 -0.00003 1.18101 D32 -3.05236 -0.00000 0.00000 -0.00002 -0.00002 -3.05238 D33 -1.01772 0.00000 0.00000 -0.00004 -0.00004 -1.01777 D34 -3.04599 -0.00000 0.00000 -0.00001 -0.00001 -3.04600 D35 -0.99621 -0.00000 0.00000 0.00000 0.00000 -0.99621 D36 1.03843 0.00000 0.00000 -0.00002 -0.00002 1.03841 D37 1.02153 0.00000 0.00000 -0.00009 -0.00009 1.02144 D38 3.11666 -0.00000 0.00000 -0.00009 -0.00009 3.11657 D39 -1.06921 0.00000 0.00000 -0.00009 -0.00009 -1.06930 D40 -3.10528 -0.00000 0.00000 -0.00014 -0.00014 -3.10542 D41 -1.01015 -0.00000 0.00000 -0.00014 -0.00014 -1.01029 D42 1.08716 -0.00000 0.00000 -0.00014 -0.00014 1.08703 D43 -1.04774 -0.00000 0.00000 -0.00010 -0.00010 -1.04785 D44 1.04739 -0.00000 0.00000 -0.00010 -0.00010 1.04729 D45 -3.13848 -0.00000 0.00000 -0.00009 -0.00009 -3.13858 D46 0.80085 -0.00000 0.00000 -0.00005 -0.00005 0.80079 D47 -1.22792 0.00000 0.00000 -0.00007 -0.00007 -1.22799 D48 3.10411 0.00000 0.00000 -0.00011 -0.00011 3.10399 D49 -1.29725 -0.00000 0.00000 -0.00006 -0.00006 -1.29731 D50 2.95716 -0.00000 0.00000 -0.00007 -0.00007 2.95709 D51 1.00601 -0.00000 0.00000 -0.00012 -0.00012 1.00589 D52 3.00920 -0.00000 0.00000 -0.00001 -0.00001 3.00920 D53 0.98043 0.00000 0.00000 -0.00002 -0.00002 0.98041 D54 -0.97072 0.00000 0.00000 -0.00007 -0.00007 -0.97079 D55 -0.79290 0.00000 0.00000 0.00011 0.00011 -0.79279 D56 -3.00220 0.00000 0.00000 0.00023 0.00023 -3.00197 D57 1.30186 0.00000 0.00000 0.00017 0.00017 1.30204 D58 1.23547 0.00000 0.00000 0.00017 0.00017 1.23564 D59 -0.97383 0.00000 0.00000 0.00028 0.00028 -0.97355 D60 -2.95295 0.00000 0.00000 0.00023 0.00023 -2.95273 D61 -3.09587 0.00000 0.00000 0.00022 0.00022 -3.09564 D62 0.97802 0.00000 0.00000 0.00034 0.00034 0.97836 D63 -1.00111 0.00000 0.00000 0.00029 0.00029 -1.00082 D64 -3.13990 -0.00000 0.00000 0.00107 0.00107 -3.13883 D65 -1.02206 0.00000 0.00000 0.00130 0.00130 -1.02075 D66 1.00456 0.00000 0.00000 0.00106 0.00106 1.00563 D67 3.12241 0.00001 0.00000 0.00130 0.00130 3.12371 D68 -1.06816 -0.00000 0.00000 0.00102 0.00102 -1.06714 D69 1.04968 0.00000 0.00000 0.00126 0.00126 1.05094 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.298364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,20) 1.097 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0932 -DE/DX = 0.0 ! ! R8 R(3,4) 1.538 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5293 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5104 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5102 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5828 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0954 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9758 -DE/DX = 0.0 ! ! R20 R(9,11) 0.976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0923 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,19) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5552 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.654 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.5034 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.7198 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.7861 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0625 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5587 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.8235 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.1196 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.486 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.6387 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.342 -DE/DX = 0.0 ! ! A14 A(2,3,15) 107.8024 -DE/DX = 0.0 ! ! A15 A(2,3,16) 112.1287 -DE/DX = 0.0 ! ! A16 A(4,3,15) 108.02 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.5008 -DE/DX = 0.0 ! ! A18 A(15,3,16) 107.8908 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.2871 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.747 -DE/DX = 0.0 ! ! A21 A(3,4,14) 111.4319 -DE/DX = 0.0 ! ! A22 A(5,4,13) 104.8577 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.3763 -DE/DX = 0.0 ! ! A24 A(13,4,14) 105.5755 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.196 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.6483 -DE/DX = 0.0 ! ! A27 A(4,5,12) 112.9755 -DE/DX = 0.0 ! ! A28 A(6,5,9) 105.6886 -DE/DX = 0.0 ! ! A29 A(6,5,12) 113.0109 -DE/DX = 0.0 ! ! A30 A(9,5,12) 102.9352 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.3085 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.9516 -DE/DX = 0.0 ! ! A33 A(1,6,8) 110.1107 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.5303 -DE/DX = 0.0 ! ! A35 A(5,6,8) 104.7231 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.695 -DE/DX = 0.0 ! ! A37 A(5,9,10) 112.0644 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.0796 -DE/DX = 0.0 ! ! A39 A(10,9,11) 107.789 -DE/DX = 0.0 ! ! A40 A(3,16,17) 110.7479 -DE/DX = 0.0 ! ! A41 A(3,16,18) 111.3219 -DE/DX = 0.0 ! ! A42 A(3,16,19) 110.9459 -DE/DX = 0.0 ! ! A43 A(17,16,18) 107.8975 -DE/DX = 0.0 ! ! A44 A(17,16,19) 107.8947 -DE/DX = 0.0 ! ! A45 A(18,16,19) 107.8909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.9716 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.2971 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.8899 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 65.7853 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.946 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.133 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -177.1289 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.8602 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.9528 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.0635 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.8924 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.8381 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.6553 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.1735 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 171.4431 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.2152 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.956 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.3136 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.3081 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -62.4389 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 178.9484 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.2131 -DE/DX = 0.0 ! ! D23 D(20,2,3,15) 176.0399 -DE/DX = 0.0 ! ! D24 D(20,2,3,16) 57.4271 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.4192 -DE/DX = 0.0 ! ! D26 D(21,2,3,15) 59.6722 -DE/DX = 0.0 ! ! D27 D(21,2,3,16) -58.9406 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -49.9445 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 67.4995 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -175.9242 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 67.6684 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -174.8876 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -58.3113 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -174.5226 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -57.0787 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 59.4976 -DE/DX = 0.0 ! ! D37 D(2,3,16,17) 58.5294 -DE/DX = 0.0 ! ! D38 D(2,3,16,18) 178.5716 -DE/DX = 0.0 ! ! D39 D(2,3,16,19) -61.2614 -DE/DX = 0.0 ! ! D40 D(4,3,16,17) -177.9194 -DE/DX = 0.0 ! ! D41 D(4,3,16,18) -57.8771 -DE/DX = 0.0 ! ! D42 D(4,3,16,19) 62.2898 -DE/DX = 0.0 ! ! D43 D(15,3,16,17) -60.0312 -DE/DX = 0.0 ! ! D44 D(15,3,16,18) 60.0111 -DE/DX = 0.0 ! ! D45 D(15,3,16,19) -179.8219 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 45.8852 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.3548 -DE/DX = 0.0 ! ! D48 D(3,4,5,12) 177.8522 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -74.3271 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 169.4329 -DE/DX = 0.0 ! ! D51 D(13,4,5,12) 57.6399 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) 172.4147 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 56.1747 -DE/DX = 0.0 ! ! D54 D(14,4,5,12) -55.6183 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -45.4297 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -172.0133 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 74.5912 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 70.7873 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.7962 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -169.1918 -DE/DX = 0.0 ! ! D61 D(12,5,6,1) -177.38 -DE/DX = 0.0 ! ! D62 D(12,5,6,7) 56.0364 -DE/DX = 0.0 ! ! D63 D(12,5,6,8) -57.3591 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) -179.903 -DE/DX = 0.0 ! ! D65 D(4,5,9,11) -58.5595 -DE/DX = 0.0 ! ! D66 D(6,5,9,10) 57.5572 -DE/DX = 0.0 ! ! D67 D(6,5,9,11) 178.9006 -DE/DX = 0.0 ! ! D68 D(12,5,9,10) -61.201 -DE/DX = 0.0 ! ! D69 D(12,5,9,11) 60.1424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.356727D+01 0.906710D+01 0.302446D+02 x 0.250708D+01 0.637236D+01 0.212559D+02 y 0.449206D+00 0.114177D+01 0.380853D+01 z -0.249764D+01 -0.634837D+01 -0.211759D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107720D+03 0.159625D+02 0.177607D+02 aniso 0.119045D+02 0.176406D+01 0.196278D+01 xx 0.108021D+03 0.160070D+02 0.178102D+02 yx 0.102859D+01 0.152421D+00 0.169591D+00 yy 0.100886D+03 0.149498D+02 0.166339D+02 zx 0.229380D+00 0.339906D-01 0.378196D-01 zy -0.117888D+01 -0.174692D+00 -0.194371D+00 zz 0.114254D+03 0.169306D+02 0.188379D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01715392 0.00166235 -0.00350616 6 2.02828097 -0.35958744 -2.02003088 6 4.69722007 -0.34747625 -0.88000444 6 4.91045745 -2.35150670 1.21412009 6 2.81850091 -2.25041782 3.15317030 6 0.18406207 -1.99438418 2.08598890 1 -1.18249535 -1.66754096 3.60040067 1 -0.25996724 -3.86782574 1.32577237 8 3.29899228 0.24612243 4.72896710 1 2.03431167 0.48608910 6.04918684 1 4.95946101 0.25043189 5.53180584 1 2.96959540 -3.72697503 4.57351428 1 4.77639349 -4.24614214 0.38622142 1 6.75619060 -2.28067642 2.14225931 1 5.01106469 1.51193362 -0.02201512 6 6.73888498 -0.75653576 -2.88405884 1 6.63823853 0.70402633 -4.33923296 1 8.62899441 -0.69607828 -2.05376163 1 6.50978011 -2.59134687 -3.80871777 1 1.71982926 -2.15602791 -3.00734923 1 1.88003097 1.13052531 -3.44308056 1 0.14362803 1.89181654 0.81939728 1 -1.89509514 -0.11035931 -0.85080136 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.356727D+01 0.906710D+01 0.302446D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.356727D+01 0.906710D+01 0.302446D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107720D+03 0.159625D+02 0.177607D+02 aniso 0.119045D+02 0.176406D+01 0.196278D+01 xx 0.111319D+03 0.164958D+02 0.183540D+02 yx -0.844292D+00 -0.125111D+00 -0.139205D+00 yy 0.100714D+03 0.149243D+02 0.166056D+02 zx -0.311386D+01 -0.461426D+00 -0.513406D+00 zy -0.975272D-01 -0.144520D-01 -0.160801D-01 zz 0.111127D+03 0.164674D+02 0.183224D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\0 5-Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H15O(+1) protonated cis (1R,3S)-3-methylcylcohexa nol isomer 1\\1,1\C,-0.0076984539,-0.0006325931,-0.0051913628\C,0.0003 337186,-0.0019669442,1.5267232397\C,1.4266787119,-0.0058668765,2.09612 37905\C,2.2303511359,1.1784002628,1.5330844446\C,2.1688733062,1.312240 6747,0.0299090449\C,0.7899588463,1.1794716898,-0.5715183024\H,0.849118 672,1.1466843228,-1.6626262054\H,0.2889179383,2.1231810237,-0.33015186 07\O,3.0040861958,0.0952198408,-0.5415948419\H,3.0268805566,0.09223029 39,-1.5170758464\H,3.9261931767,0.1007200104,-0.2218003942\H,2.7131615 535,2.1767979152,-0.3417510447\H,1.8199287496,2.1201720146,1.916217645 5\H,3.2704462961,1.1522737536,1.8709225768\H,1.9148187004,-0.932118977 6,1.7710505889\C,1.4366163121,0.0187974418,3.6252018546\H,0.8978742003 ,-0.8410850628,4.0295944747\H,2.4566984129,-0.0096334071,4.0164859792\ H,0.9561738801,0.9253770217,4.0048525366\H,-0.5321452099,0.8825074185, 1.8975231668\H,-0.5435194616,-0.8738892148,1.8995404063\H,0.4107737705 ,-0.9411239214,-0.376238614\H,-1.0309541349,0.0533624866,-0.3822161714 \\Version=ES64L-G16RevC.01\State=1-A\HF=-350.9305492\RMSD=1.431e-09\RM SF=6.126e-06\ZeroPoint=0.2142062\Thermal=0.2229762\ETot=-350.7075731\H Tot=-350.7066289\GTot=-350.748882\Dipole=2.5070783,0.449206,-2.4976392 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A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 2 hours 28 minutes 39.1 seconds. Elapsed time: 0 days 0 hours 12 minutes 24.8 seconds. File lengths (MBytes): RWF= 217 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:16:50 2021.