Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/566849/Gau-3458.inp" -scrdir="/scratch/webmo-13362/566849/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3459. 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 H 5 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 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 1.53259 B2 1.53629 B3 1.53725 B4 1.52303 B5 1.53394 B6 1.09505 B7 1.09604 B8 1.09867 B9 1.5 B10 1.05 B11 1.05 B12 1.09717 B13 1.09428 B14 1.09829 B15 1.53001 B16 1.09325 B17 1.09331 B18 1.09447 B19 1.09756 B20 1.09449 B21 1.09628 B22 1.09334 A1 112.1461 A2 110.38036 A3 112.13838 A4 111.37684 A5 110.4245 A6 109.88294 A7 108.82268 A8 111.85092 A9 109.47122 A10 109.47122 A11 109.43148 A12 110.2087 A13 107.55368 A14 111.83298 A15 111.1443 A16 111.28285 A17 110.87247 A18 109.32526 A19 110.08177 A20 109.3433 A21 110.31715 D1 53.87466 D2 -54.5006 D3 -54.67788 D4 176.98681 D5 -65.01472 D6 64.33815 D7 -175.7084 D8 -58.45239 D9 61.54761 D10 65.92627 D11 -176.63654 D12 -63.35836 D13 178.39508 D14 57.92771 D15 178.15878 D16 -61.91066 D17 66.13967 D18 -177.09601 D19 66.3272 D20 -176.92617 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 estimate D2E/DX2 ! ! R2 R(1,6) 1.5339 estimate D2E/DX2 ! ! R3 R(1,22) 1.0963 estimate D2E/DX2 ! ! R4 R(1,23) 1.0933 estimate D2E/DX2 ! ! R5 R(2,3) 1.5363 estimate D2E/DX2 ! ! R6 R(2,20) 1.0976 estimate D2E/DX2 ! ! R7 R(2,21) 1.0945 estimate D2E/DX2 ! ! R8 R(3,4) 1.5372 estimate D2E/DX2 ! ! R9 R(3,15) 1.0983 estimate D2E/DX2 ! ! R10 R(3,16) 1.53 estimate D2E/DX2 ! ! R11 R(4,5) 1.523 estimate D2E/DX2 ! ! R12 R(4,13) 1.0972 estimate D2E/DX2 ! ! R13 R(4,14) 1.0943 estimate D2E/DX2 ! ! R14 R(5,6) 1.5273 estimate D2E/DX2 ! ! R15 R(5,9) 1.0987 estimate D2E/DX2 ! ! R16 R(5,10) 1.5 estimate D2E/DX2 ! ! R17 R(6,7) 1.0951 estimate D2E/DX2 ! ! R18 R(6,8) 1.096 estimate D2E/DX2 ! ! R19 R(10,11) 1.05 estimate D2E/DX2 ! ! R20 R(10,12) 1.05 estimate D2E/DX2 ! ! R21 R(16,17) 1.0933 estimate D2E/DX2 ! ! R22 R(16,18) 1.0933 estimate D2E/DX2 ! ! R23 R(16,19) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3768 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.3433 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.3172 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.3821 estimate D2E/DX2 ! ! A5 A(6,1,23) 109.8407 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.4522 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.1461 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.3253 estimate D2E/DX2 ! ! A9 A(1,2,21) 110.0818 estimate D2E/DX2 ! ! A10 A(3,2,20) 108.8459 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.6893 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.5878 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.3804 estimate D2E/DX2 ! ! A14 A(2,3,15) 107.5537 estimate D2E/DX2 ! ! A15 A(2,3,16) 111.833 estimate D2E/DX2 ! ! A16 A(4,3,15) 107.6955 estimate D2E/DX2 ! ! A17 A(4,3,16) 111.3218 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.8603 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.1384 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.4315 estimate D2E/DX2 ! ! A21 A(3,4,14) 110.2087 estimate D2E/DX2 ! ! A22 A(5,4,13) 108.4824 estimate D2E/DX2 ! ! A23 A(5,4,14) 109.4027 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.0292 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3719 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.7535 estimate D2E/DX2 ! ! A27 A(4,5,10) 107.3823 estimate D2E/DX2 ! ! A28 A(6,5,9) 108.8227 estimate D2E/DX2 ! ! A29 A(6,5,10) 111.8509 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.5757 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.0631 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.4245 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.8829 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.8128 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.3971 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.159 estimate D2E/DX2 ! ! A37 A(5,10,11) 109.4712 estimate D2E/DX2 ! ! A38 A(5,10,12) 109.4712 estimate D2E/DX2 ! ! A39 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A40 A(3,16,17) 111.1443 estimate D2E/DX2 ! ! A41 A(3,16,18) 111.2828 estimate D2E/DX2 ! ! A42 A(3,16,19) 110.8725 estimate D2E/DX2 ! ! A43 A(17,16,18) 107.8565 estimate D2E/DX2 ! ! A44 A(17,16,19) 107.7632 estimate D2E/DX2 ! ! A45 A(18,16,19) 107.7635 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.6779 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 66.1397 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -177.096 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 66.3272 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -172.8553 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -56.0909 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -176.9262 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -56.1086 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 60.6557 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.9139 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.9868 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.0147 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -66.0685 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 56.0044 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 174.0029 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 177.4367 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -60.4903 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 57.5081 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.8747 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -63.3584 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 178.3951 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -67.2194 estimate D2E/DX2 ! ! D23 D(20,2,3,15) 175.5476 estimate D2E/DX2 ! ! D24 D(20,2,3,16) 57.301 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 176.5154 estimate D2E/DX2 ! ! D26 D(21,2,3,15) 59.2824 estimate D2E/DX2 ! ! D27 D(21,2,3,16) -58.9642 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.5006 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 65.9263 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -176.6365 estimate D2E/DX2 ! ! D31 D(15,3,4,5) 62.6447 estimate D2E/DX2 ! ! D32 D(15,3,4,13) -176.9284 estimate D2E/DX2 ! ! D33 D(15,3,4,14) -59.4912 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -179.3133 estimate D2E/DX2 ! ! D35 D(16,3,4,13) -58.8864 estimate D2E/DX2 ! ! D36 D(16,3,4,14) 58.5507 estimate D2E/DX2 ! ! D37 D(2,3,16,17) 57.9277 estimate D2E/DX2 ! ! D38 D(2,3,16,18) 178.1588 estimate D2E/DX2 ! ! D39 D(2,3,16,19) -61.9107 estimate D2E/DX2 ! ! D40 D(4,3,16,17) -178.0784 estimate D2E/DX2 ! ! D41 D(4,3,16,18) -57.8473 estimate D2E/DX2 ! ! D42 D(4,3,16,19) 62.0832 estimate D2E/DX2 ! ! D43 D(15,3,16,17) -60.1359 estimate D2E/DX2 ! ! D44 D(15,3,16,18) 60.0952 estimate D2E/DX2 ! ! D45 D(15,3,16,19) -179.9743 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 55.8804 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -64.0373 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 178.6529 estimate D2E/DX2 ! ! D49 D(13,4,5,6) -65.0955 estimate D2E/DX2 ! ! D50 D(13,4,5,9) 174.9868 estimate D2E/DX2 ! ! D51 D(13,4,5,10) 57.677 estimate D2E/DX2 ! ! D52 D(14,4,5,6) 178.4744 estimate D2E/DX2 ! ! D53 D(14,4,5,9) 58.5566 estimate D2E/DX2 ! ! D54 D(14,4,5,10) -58.7531 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -55.5387 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -177.9667 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 65.27 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 64.3381 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -58.0899 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -174.8532 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -175.7084 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 61.8635 estimate D2E/DX2 ! ! D63 D(10,5,6,8) -54.8997 estimate D2E/DX2 ! ! D64 D(4,5,10,11) 179.0715 estimate D2E/DX2 ! ! D65 D(4,5,10,12) -60.9285 estimate D2E/DX2 ! ! D66 D(6,5,10,11) -58.4524 estimate D2E/DX2 ! ! D67 D(6,5,10,12) 61.5476 estimate D2E/DX2 ! ! D68 D(9,5,10,11) 61.6457 estimate D2E/DX2 ! ! D69 D(9,5,10,12) -178.3543 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 1.532587 3 6 0 1.422950 0.000000 2.111721 4 6 0 2.239059 1.163951 1.526650 5 6 0 2.245600 1.151848 0.003679 6 6 0 0.825866 1.165458 -0.559121 7 1 0 0.859656 1.119842 -1.652703 8 1 0 0.356044 2.118306 -0.289590 9 1 0 2.754483 0.240853 -0.340131 10 8 0 3.037636 2.341968 -0.450515 11 1 0 3.076665 2.356724 -1.499685 12 1 0 2.578301 3.220665 -0.104967 13 1 0 1.811410 2.115980 1.865078 14 1 0 3.268819 1.126280 1.894911 15 1 0 1.906764 -0.935974 1.801679 16 6 0 1.414799 0.039778 3.641195 17 1 0 0.862192 -0.808018 4.054794 18 1 0 2.430491 0.006770 4.044449 19 1 0 0.940768 0.956773 4.004906 20 1 0 -0.530605 0.889479 1.895803 21 1 0 -0.551075 -0.867749 1.908391 22 1 0 0.415322 -0.947351 -0.363117 23 1 0 -1.023840 0.054980 -0.379625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532587 0.000000 3 C 2.546400 1.536289 0.000000 4 C 2.949377 2.523529 1.537245 0.000000 5 C 2.523784 2.950768 2.539163 1.523033 0.000000 6 C 1.533938 2.532901 2.974592 2.519435 1.527276 7 H 2.173587 3.484124 3.967648 3.465975 2.159969 8 H 2.167453 2.816792 3.375175 2.784828 2.142538 9 H 2.785835 3.339500 2.800459 2.145377 1.098672 10 O 3.861996 4.317955 3.828456 2.436110 1.500000 11 H 4.155607 4.920842 4.618569 3.359017 2.098214 12 H 4.126904 4.438682 4.076914 2.647137 2.098214 13 H 3.352178 2.805197 2.165434 1.097168 2.140767 14 H 3.942635 3.476343 2.173188 1.094277 2.150440 15 H 2.785291 2.141077 1.098294 2.143769 2.776079 16 C 3.906602 2.539580 1.530013 2.532681 3.893386 17 H 4.223461 2.785282 2.177814 3.489403 4.708123 18 H 4.718570 3.495252 2.179592 2.777594 4.203952 19 H 4.223711 2.812974 2.175331 2.805394 4.213129 20 H 2.160275 1.097562 2.157353 2.807605 3.369909 21 H 2.167632 1.094486 2.165897 3.472517 3.940570 22 H 1.096275 2.159550 2.835068 3.369693 2.809109 23 H 1.093337 2.169752 3.492364 3.938300 3.469766 6 7 8 9 10 6 C 0.000000 7 H 1.095054 0.000000 8 H 1.096038 1.763132 0.000000 9 H 2.149981 2.466949 3.046293 0.000000 10 O 2.507568 2.771723 2.695711 2.122981 0.000000 11 H 2.714750 2.543309 2.987131 2.434190 1.050000 12 H 2.738824 3.124530 2.487511 2.994265 1.050000 13 H 2.784157 3.777951 2.600133 3.044411 2.629957 14 H 3.462922 4.288318 3.773648 2.458442 2.651861 15 H 3.340320 4.153982 4.013324 2.586677 4.134750 16 C 4.388240 5.431397 4.570811 4.205490 4.967471 17 H 5.018380 6.024298 5.262436 4.898598 5.912087 18 H 5.011011 6.013650 5.248410 4.402761 5.101615 19 H 4.570240 5.660539 4.487066 4.762505 5.115310 20 H 2.818303 3.818087 2.659343 4.026404 4.510796 21 H 3.481165 4.315329 3.817134 4.148682 5.361489 22 H 2.161233 2.476641 3.067112 2.623744 4.207587 23 H 2.164901 2.510421 2.483848 3.783099 4.661644 11 12 13 14 15 11 H 0.000000 12 H 1.714643 0.000000 13 H 3.602841 2.385273 0.000000 14 H 3.615827 2.977041 1.761942 0.000000 15 H 4.807238 4.622111 3.054102 2.473212 0.000000 16 C 5.878664 5.050298 2.760889 2.769004 2.139613 17 H 6.765480 6.039779 3.774339 3.768084 2.486771 18 H 6.056175 5.250583 3.095430 2.564490 2.488589 19 H 6.068150 4.969685 2.584693 3.146526 3.061021 20 H 5.166677 4.370676 2.643914 3.806797 3.046623 21 H 5.930658 5.528267 3.806028 4.309052 2.461101 22 H 4.392203 4.702923 4.037067 4.188208 2.628853 23 H 4.833912 4.803376 4.162338 4.974748 3.785303 16 17 18 19 20 16 C 0.000000 17 H 1.093251 0.000000 18 H 1.093313 1.767357 0.000000 19 H 1.094472 1.767244 1.767298 0.000000 20 H 2.748269 3.079387 3.763502 2.572505 0.000000 21 H 2.773243 2.570591 3.770579 3.154339 1.757393 22 H 4.243571 4.442639 4.939422 4.793893 3.061281 23 H 4.702572 4.895503 5.613124 4.888458 2.473306 21 22 23 21 H 0.000000 22 H 2.469819 0.000000 23 H 2.511961 1.753889 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 -0.014664 1.878638 -0.159713 2 6 0 -1.280897 1.115142 0.243462 3 6 0 -1.307755 -0.308030 -0.334504 4 6 0 -0.023577 -1.063711 0.043588 5 6 0 1.231154 -0.306099 -0.370302 6 6 0 1.251873 1.101735 0.221430 7 1 0 2.144889 1.635121 -0.120864 8 1 0 1.323578 1.017606 1.311880 9 1 0 1.252697 -0.230367 -1.466148 10 8 0 2.411741 -1.116697 0.075955 11 1 0 3.297828 -0.630173 -0.208025 12 1 0 2.389455 -1.221806 1.120443 13 1 0 0.004208 -1.215513 1.129849 14 1 0 -0.018539 -2.055472 -0.418824 15 1 0 -1.333695 -0.220623 -1.429008 16 6 0 -2.555489 -1.077022 0.104532 17 1 0 -3.467208 -0.553700 -0.195634 18 1 0 -2.581656 -2.076585 -0.337647 19 1 0 -2.579620 -1.192504 1.192627 20 1 0 -1.335383 1.054390 1.337986 21 1 0 -2.170191 1.662865 -0.083732 22 1 0 -0.023786 2.050975 -1.242319 23 1 0 -0.000378 2.865444 0.310813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9044949 1.5506916 1.0923372 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 419.3341301208 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= 1.00D-05 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= 7077888. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 317. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1339 307. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 322. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1301 122. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -350.918922359 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -- -19.30420 -10.28162 -10.19448 -10.19271 -10.18855 Alpha occ. eigenvalues -- -10.18134 -10.17130 -10.16304 -1.17048 -0.86702 Alpha occ. eigenvalues -- -0.79104 -0.77440 -0.69783 -0.67228 -0.65117 Alpha occ. eigenvalues -- -0.62188 -0.57355 -0.55582 -0.51017 -0.49141 Alpha occ. eigenvalues -- -0.47181 -0.45901 -0.43249 -0.41331 -0.40359 Alpha occ. eigenvalues -- -0.39189 -0.38176 -0.36807 -0.35570 -0.33974 Alpha occ. eigenvalues -- -0.33417 -0.32206 Alpha virt. eigenvalues -- -0.04989 0.00020 0.00416 0.01429 0.02460 Alpha virt. eigenvalues -- 0.03216 0.04384 0.04932 0.05227 0.05986 Alpha virt. eigenvalues -- 0.06849 0.07086 0.07980 0.08544 0.08610 Alpha virt. eigenvalues -- 0.09254 0.09805 0.10737 0.11484 0.11812 Alpha virt. eigenvalues -- 0.12954 0.13059 0.13520 0.14790 0.15152 Alpha virt. eigenvalues -- 0.15724 0.16241 0.17296 0.17613 0.17948 Alpha virt. eigenvalues -- 0.18446 0.18764 0.19547 0.20216 0.20553 Alpha virt. eigenvalues -- 0.21341 0.21851 0.21988 0.22422 0.24232 Alpha virt. eigenvalues -- 0.24957 0.25493 0.26145 0.26541 0.27245 Alpha virt. eigenvalues -- 0.27540 0.27914 0.28570 0.29252 0.30425 Alpha virt. eigenvalues -- 0.31863 0.32062 0.33435 0.35871 0.36707 Alpha virt. eigenvalues -- 0.37813 0.39422 0.41156 0.41508 0.44024 Alpha virt. eigenvalues -- 0.45053 0.46016 0.47237 0.48397 0.50119 Alpha virt. eigenvalues -- 0.51039 0.51940 0.53090 0.54263 0.55390 Alpha virt. eigenvalues -- 0.56138 0.57057 0.57492 0.58880 0.60885 Alpha virt. eigenvalues -- 0.61847 0.63619 0.63957 0.64067 0.64648 Alpha virt. eigenvalues -- 0.66442 0.66700 0.67615 0.68909 0.69087 Alpha virt. eigenvalues -- 0.70164 0.72715 0.73180 0.73565 0.73931 Alpha virt. eigenvalues -- 0.74996 0.76603 0.80770 0.82311 0.83810 Alpha virt. eigenvalues -- 0.84932 0.85382 0.88422 0.89614 0.91474 Alpha virt. eigenvalues -- 0.92724 0.93836 0.94317 0.96679 0.98389 Alpha virt. eigenvalues -- 1.00954 1.01346 1.03488 1.05889 1.07320 Alpha virt. eigenvalues -- 1.10447 1.10767 1.14926 1.18688 1.20109 Alpha virt. eigenvalues -- 1.20471 1.22108 1.24279 1.25644 1.26709 Alpha virt. eigenvalues -- 1.26830 1.28486 1.29979 1.30291 1.31996 Alpha virt. eigenvalues -- 1.33867 1.34932 1.36036 1.36963 1.37582 Alpha virt. eigenvalues -- 1.39277 1.43561 1.44235 1.44825 1.48361 Alpha virt. eigenvalues -- 1.49873 1.51856 1.54612 1.55640 1.56319 Alpha virt. eigenvalues -- 1.59332 1.64107 1.71378 1.73293 1.75517 Alpha virt. eigenvalues -- 1.76785 1.78976 1.80974 1.83873 1.84446 Alpha virt. eigenvalues -- 1.89706 1.93447 1.95638 1.96355 1.97321 Alpha virt. eigenvalues -- 2.02223 2.03563 2.05237 2.08220 2.12455 Alpha virt. eigenvalues -- 2.14817 2.17053 2.20530 2.20901 2.21695 Alpha virt. eigenvalues -- 2.24996 2.25874 2.27222 2.28953 2.29843 Alpha virt. eigenvalues -- 2.33249 2.33372 2.34853 2.35448 2.37248 Alpha virt. eigenvalues -- 2.39421 2.40372 2.41372 2.43604 2.45913 Alpha virt. eigenvalues -- 2.47593 2.50855 2.51959 2.56802 2.57450 Alpha virt. eigenvalues -- 2.62073 2.65850 2.67930 2.70047 2.72144 Alpha virt. eigenvalues -- 2.72978 2.74713 2.75383 2.79802 2.82821 Alpha virt. eigenvalues -- 2.84655 2.85047 2.86360 2.86852 2.90632 Alpha virt. eigenvalues -- 2.92470 2.95035 2.98116 3.00330 3.03528 Alpha virt. eigenvalues -- 3.14987 3.22150 3.25742 3.28423 3.29143 Alpha virt. eigenvalues -- 3.29770 3.32816 3.34787 3.35901 3.37239 Alpha virt. eigenvalues -- 3.42133 3.43415 3.45664 3.48110 3.48577 Alpha virt. eigenvalues -- 3.50979 3.52117 3.54384 3.56419 3.58040 Alpha virt. eigenvalues -- 3.59527 3.61208 3.62260 3.63641 3.65761 Alpha virt. eigenvalues -- 3.67634 3.68064 3.69599 3.70880 3.73736 Alpha virt. eigenvalues -- 3.75152 3.77082 3.79820 3.83102 3.88109 Alpha virt. eigenvalues -- 3.92052 3.95475 3.98744 4.08085 4.15652 Alpha virt. eigenvalues -- 4.22351 4.22766 4.24651 4.26247 4.27216 Alpha virt. eigenvalues -- 4.28463 4.34867 4.37202 4.41543 4.48836 Alpha virt. eigenvalues -- 4.50793 4.55756 4.56656 5.07685 5.43447 Alpha virt. eigenvalues -- 5.47761 6.84102 6.93781 6.96668 7.16338 Alpha virt. eigenvalues -- 7.21954 23.79089 23.88486 23.93729 23.95693 Alpha virt. eigenvalues -- 24.00411 24.02780 24.11065 49.79769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.499275 0.034425 0.046236 0.098139 0.010363 0.003419 2 C 0.034425 5.451507 0.088634 -0.077405 0.055511 -0.008977 3 C 0.046236 0.088634 5.191638 -0.103105 0.153650 0.044887 4 C 0.098139 -0.077405 -0.103105 6.052634 -0.446797 0.060290 5 C 0.010363 0.055511 0.153650 -0.446797 5.916667 -0.080428 6 C 0.003419 -0.008977 0.044887 0.060290 -0.080428 5.470953 7 H -0.006291 0.010823 -0.002991 0.008087 -0.058760 0.417492 8 H -0.098727 -0.005857 0.006527 -0.024712 -0.011617 0.488877 9 H -0.028738 0.011389 -0.007151 -0.071862 0.514743 -0.051816 10 O 0.011919 0.016230 -0.028766 -0.067501 0.215079 -0.085749 11 H 0.000301 -0.002159 0.002969 -0.020206 0.030625 -0.002813 12 H 0.002060 0.002001 -0.003089 -0.024623 0.069016 -0.027919 13 H -0.001518 -0.013086 -0.084440 0.498779 -0.012203 -0.031598 14 H -0.000832 0.008192 -0.010238 0.402342 -0.029043 0.009373 15 H -0.031873 -0.049751 0.423782 -0.026601 -0.017796 0.012954 16 C -0.067931 -0.043174 0.105402 0.050929 -0.156723 0.033781 17 H 0.002414 -0.018861 -0.037612 0.025346 0.003119 -0.000870 18 H -0.001689 0.029160 -0.040228 -0.023630 0.003624 0.000484 19 H -0.005589 -0.026672 -0.017224 -0.020841 -0.007244 0.001405 20 H -0.071896 0.473786 -0.056891 -0.017239 0.013525 0.003110 21 H -0.009944 0.406954 -0.040863 0.015156 -0.003672 0.006423 22 H 0.451328 -0.075827 -0.001439 0.008052 -0.001200 -0.037926 23 H 0.431153 -0.030959 0.000378 -0.001383 -0.000557 -0.035581 7 8 9 10 11 12 1 C -0.006291 -0.098727 -0.028738 0.011919 0.000301 0.002060 2 C 0.010823 -0.005857 0.011389 0.016230 -0.002159 0.002001 3 C -0.002991 0.006527 -0.007151 -0.028766 0.002969 -0.003089 4 C 0.008087 -0.024712 -0.071862 -0.067501 -0.020206 -0.024623 5 C -0.058760 -0.011617 0.514743 0.215079 0.030625 0.069016 6 C 0.417492 0.488877 -0.051816 -0.085749 -0.002813 -0.027919 7 H 0.547440 -0.038518 -0.007205 -0.001741 0.004264 -0.000682 8 H -0.038518 0.532610 0.005240 -0.000617 -0.001581 0.001786 9 H -0.007205 0.005240 0.484308 -0.029571 -0.002661 0.001714 10 O -0.001741 -0.000617 -0.029571 7.533318 0.307591 0.299390 11 H 0.004264 -0.001581 -0.002661 0.307591 0.309268 -0.021066 12 H -0.000682 0.001786 0.001714 0.299390 -0.021066 0.298079 13 H -0.000131 0.000508 0.005336 -0.007138 -0.000014 0.004990 14 H -0.000226 -0.000212 -0.007881 0.006198 -0.000218 -0.000715 15 H -0.000066 -0.000399 0.000348 -0.000331 0.000037 0.000061 16 C -0.000017 0.002495 0.000934 0.001618 -0.000461 -0.000681 17 H -0.000002 0.000006 -0.000016 0.000017 -0.000001 0.000000 18 H -0.000003 0.000007 0.000037 0.000006 0.000000 0.000006 19 H -0.000003 -0.000043 0.000003 0.000031 0.000001 0.000001 20 H -0.000117 -0.000128 -0.000364 -0.000350 0.000007 -0.000012 21 H -0.000257 0.000142 0.000063 0.000126 -0.000006 -0.000000 22 H -0.007254 0.006132 0.000161 0.000115 -0.000065 -0.000009 23 H -0.004686 -0.005349 -0.000025 -0.000684 0.000021 0.000037 13 14 15 16 17 18 1 C -0.001518 -0.000832 -0.031873 -0.067931 0.002414 -0.001689 2 C -0.013086 0.008192 -0.049751 -0.043174 -0.018861 0.029160 3 C -0.084440 -0.010238 0.423782 0.105402 -0.037612 -0.040228 4 C 0.498779 0.402342 -0.026601 0.050929 0.025346 -0.023630 5 C -0.012203 -0.029043 -0.017796 -0.156723 0.003119 0.003624 6 C -0.031598 0.009373 0.012954 0.033781 -0.000870 0.000484 7 H -0.000131 -0.000226 -0.000066 -0.000017 -0.000002 -0.000003 8 H 0.000508 -0.000212 -0.000399 0.002495 0.000006 0.000007 9 H 0.005336 -0.007881 0.000348 0.000934 -0.000016 0.000037 10 O -0.007138 0.006198 -0.000331 0.001618 0.000017 0.000006 11 H -0.000014 -0.000218 0.000037 -0.000461 -0.000001 0.000000 12 H 0.004990 -0.000715 0.000061 -0.000681 0.000000 0.000006 13 H 0.527970 -0.039501 0.006826 -0.000694 -0.000222 -0.000004 14 H -0.039501 0.540532 -0.008045 -0.016038 -0.000169 0.004131 15 H 0.006826 -0.008045 0.600968 -0.000760 -0.006720 -0.006977 16 C -0.000694 -0.016038 -0.000760 5.447598 0.401600 0.405480 17 H -0.000222 -0.000169 -0.006720 0.401600 0.553193 -0.024807 18 H -0.000004 0.004131 -0.006977 0.405480 -0.024807 0.557399 19 H 0.003518 -0.000432 0.007483 0.446041 -0.031158 -0.031880 20 H 0.000927 -0.000190 0.007452 -0.000843 -0.000334 -0.000342 21 H 0.000077 -0.000246 -0.007337 -0.015062 0.003962 -0.000130 22 H -0.000293 -0.000114 0.000604 0.002144 0.000008 -0.000007 23 H -0.000018 0.000114 0.000009 -0.002183 -0.000011 0.000016 19 20 21 22 23 1 C -0.005589 -0.071896 -0.009944 0.451328 0.431153 2 C -0.026672 0.473786 0.406954 -0.075827 -0.030959 3 C -0.017224 -0.056891 -0.040863 -0.001439 0.000378 4 C -0.020841 -0.017239 0.015156 0.008052 -0.001383 5 C -0.007244 0.013525 -0.003672 -0.001200 -0.000557 6 C 0.001405 0.003110 0.006423 -0.037926 -0.035581 7 H -0.000003 -0.000117 -0.000257 -0.007254 -0.004686 8 H -0.000043 -0.000128 0.000142 0.006132 -0.005349 9 H 0.000003 -0.000364 0.000063 0.000161 -0.000025 10 O 0.000031 -0.000350 0.000126 0.000115 -0.000684 11 H 0.000001 0.000007 -0.000006 -0.000065 0.000021 12 H 0.000001 -0.000012 -0.000000 -0.000009 0.000037 13 H 0.003518 0.000927 0.000077 -0.000293 -0.000018 14 H -0.000432 -0.000190 -0.000246 -0.000114 0.000114 15 H 0.007483 0.007452 -0.007337 0.000604 0.000009 16 C 0.446041 -0.000843 -0.015062 0.002144 -0.002183 17 H -0.031158 -0.000334 0.003962 0.000008 -0.000011 18 H -0.031880 -0.000342 -0.000130 -0.000007 0.000016 19 H 0.544019 0.003893 -0.000155 0.000001 0.000023 20 H 0.003893 0.566113 -0.037663 0.006611 -0.006368 21 H -0.000155 -0.037663 0.576899 -0.006784 -0.004249 22 H 0.000001 0.006611 -0.006784 0.556306 -0.034657 23 H 0.000023 -0.006368 -0.004249 -0.034657 0.564528 Mulliken charges: 1 1 C -0.266002 2 C -0.235885 3 C 0.369935 4 C -0.293849 5 C -0.159882 6 C -0.189772 7 H 0.140842 8 H 0.143431 9 H 0.183013 10 O -0.169189 11 H 0.396167 12 H 0.399656 13 H 0.141929 14 H 0.143221 15 H 0.096133 16 C -0.593456 17 H 0.131118 18 H 0.129347 19 H 0.134821 20 H 0.117315 21 H 0.116566 22 H 0.134113 23 H 0.130432 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001457 2 C -0.002005 3 C 0.466068 4 C -0.008700 5 C 0.023131 6 C 0.094500 10 O 0.626633 16 C -0.198171 Electronic spatial extent (au): = 1130.2909 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3652 Y= -1.9219 Z= 0.9542 Tot= 9.6079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8857 YY= -46.2448 ZZ= -45.4866 XY= -5.9430 XZ= 3.2175 YZ= -2.3019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.6533 YY= -8.7058 ZZ= -7.9476 XY= -5.9430 XZ= 3.2175 YZ= -2.3019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.7515 YYY= -4.6428 ZZZ= 3.3248 XYY= 11.2274 XXY= -18.3896 XXZ= 4.5464 XZZ= 15.3730 YZZ= -6.0994 YYZ= 3.2962 XYZ= -5.9474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.9735 YYYY= -483.5269 ZZZZ= -110.7648 XXXY= -78.3584 XXXZ= 16.9757 YYYX= -18.3984 YYYZ= -0.5828 ZZZX= 9.1408 ZZZY= -7.1793 XXYY= -212.7065 XXZZ= -144.2276 YYZZ= -97.8571 XXYZ= -15.6780 YYXZ= 11.5379 ZZXY= -15.2061 N-N= 4.193341301208D+02 E-N=-1.642328378994D+03 KE= 3.490087306084D+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 0.002388786 -0.003308343 0.003409527 2 6 -0.000714002 0.001194496 0.000446049 3 6 -0.003157432 -0.004174876 -0.002535614 4 6 0.008235993 0.008093332 -0.000099132 5 6 -0.024310008 -0.028201810 0.017505980 6 6 0.003925548 0.009358250 -0.007109492 7 1 -0.000583678 -0.000324409 0.000629064 8 1 -0.001535150 -0.000807163 0.000071148 9 1 0.007844818 0.013361430 -0.004587559 10 8 -0.016588984 0.035099899 -0.036329342 11 1 -0.001399581 0.005290879 0.050994605 12 1 0.023688303 -0.040050933 -0.021427052 13 1 -0.001105337 -0.000290879 0.001617724 14 1 -0.000812667 -0.000228842 -0.000030723 15 1 0.000172725 0.000771590 0.000104152 16 6 0.001461205 0.001994185 0.000589444 17 1 0.000294739 0.000275381 -0.001250624 18 1 -0.000272548 -0.000076231 -0.000130810 19 1 0.000048270 -0.000257771 -0.000134550 20 1 0.000035496 -0.000478169 -0.000088224 21 1 0.000760598 0.000443896 -0.000645336 22 1 -0.000212847 0.000664931 -0.000255493 23 1 0.001835753 0.001651157 -0.000743742 ------------------------------------------------------------------- Cartesian Forces: Max 0.050994605 RMS 0.012284602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050935168 RMS 0.006485362 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 0.00369 0.00503 0.00536 0.00666 Eigenvalues --- 0.01892 0.01941 0.03519 0.03742 0.03912 Eigenvalues --- 0.03942 0.04078 0.04556 0.04782 0.04805 Eigenvalues --- 0.04845 0.05381 0.05484 0.05530 0.05569 Eigenvalues --- 0.05644 0.06004 0.06981 0.08062 0.08118 Eigenvalues --- 0.08227 0.08240 0.08889 0.08927 0.12080 Eigenvalues --- 0.14018 0.14560 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16373 0.17705 0.20082 Eigenvalues --- 0.27237 0.27558 0.28018 0.28926 0.29338 Eigenvalues --- 0.29422 0.29731 0.32377 0.33829 0.33871 Eigenvalues --- 0.33953 0.33997 0.34097 0.34124 0.34235 Eigenvalues --- 0.34299 0.34301 0.34323 0.34430 0.34433 Eigenvalues --- 0.34440 0.39877 0.39877 RFO step: Lambda=-1.77494323D-02 EMin= 3.68927638D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02546810 RMS(Int)= 0.00090793 Iteration 2 RMS(Cart)= 0.00101865 RMS(Int)= 0.00038985 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00038985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 -0.00078 0.00000 0.00095 0.00077 2.89694 R2 2.89872 -0.00073 0.00000 -0.00250 -0.00253 2.89619 R3 2.07166 -0.00057 0.00000 -0.00160 -0.00160 2.07006 R4 2.06611 -0.00138 0.00000 -0.00380 -0.00380 2.06231 R5 2.90317 -0.00085 0.00000 0.00051 0.00029 2.90346 R6 2.07409 -0.00045 0.00000 -0.00125 -0.00125 2.07284 R7 2.06828 -0.00095 0.00000 -0.00263 -0.00263 2.06565 R8 2.90497 -0.00018 0.00000 -0.00052 -0.00049 2.90448 R9 2.07548 -0.00060 0.00000 -0.00167 -0.00167 2.07380 R10 2.89131 -0.00091 0.00000 -0.00292 -0.00292 2.88838 R11 2.87812 -0.00139 0.00000 -0.00772 -0.00754 2.87058 R12 2.07335 0.00068 0.00000 0.00190 0.00190 2.07524 R13 2.06788 -0.00077 0.00000 -0.00213 -0.00213 2.06576 R14 2.88613 -0.00298 0.00000 -0.01265 -0.01242 2.87371 R15 2.07619 -0.00603 0.00000 -0.01692 -0.01692 2.05926 R16 2.83459 0.00534 0.00000 0.01565 0.01565 2.85023 R17 2.06935 -0.00064 0.00000 -0.00178 -0.00178 2.06757 R18 2.07121 -0.00001 0.00000 -0.00003 -0.00003 2.07119 R19 1.98421 -0.05094 0.00000 -0.12229 -0.12229 1.86192 R20 1.98421 -0.05090 0.00000 -0.12221 -0.12221 1.86200 R21 2.06594 -0.00083 0.00000 -0.00230 -0.00230 2.06365 R22 2.06606 -0.00028 0.00000 -0.00078 -0.00078 2.06529 R23 2.06825 -0.00031 0.00000 -0.00086 -0.00086 2.06739 A1 1.94389 0.00179 0.00000 0.00487 0.00481 1.94870 A2 1.90840 -0.00049 0.00000 0.00416 0.00416 1.91256 A3 1.92540 0.00075 0.00000 0.00654 0.00656 1.93196 A4 1.90908 -0.00020 0.00000 -0.00030 -0.00032 1.90875 A5 1.91708 -0.00240 0.00000 -0.01769 -0.01767 1.89941 A6 1.85794 0.00048 0.00000 0.00236 0.00228 1.86022 A7 1.95732 -0.00115 0.00000 0.00009 -0.00027 1.95704 A8 1.90809 0.00048 0.00000 0.00258 0.00270 1.91078 A9 1.92129 0.00009 0.00000 -0.00394 -0.00386 1.91743 A10 1.89972 0.00068 0.00000 0.00283 0.00293 1.90265 A11 1.91444 0.00006 0.00000 -0.00257 -0.00246 1.91198 A12 1.86031 -0.00010 0.00000 0.00117 0.00112 1.86143 A13 1.92650 0.00083 0.00000 0.00055 0.00057 1.92707 A14 1.87717 -0.00048 0.00000 0.00287 0.00281 1.87998 A15 1.95185 0.00114 0.00000 0.00708 0.00710 1.95896 A16 1.87964 0.00020 0.00000 -0.00090 -0.00089 1.87875 A17 1.94293 -0.00206 0.00000 -0.01176 -0.01178 1.93115 A18 1.88252 0.00038 0.00000 0.00245 0.00241 1.88492 A19 1.95718 -0.00421 0.00000 -0.03200 -0.03161 1.92557 A20 1.90994 0.00025 0.00000 -0.00395 -0.00385 1.90609 A21 1.92350 0.00088 0.00000 0.00581 0.00565 1.92916 A22 1.89338 0.00239 0.00000 0.01773 0.01736 1.91073 A23 1.90944 0.00140 0.00000 0.00970 0.00952 1.91895 A24 1.86801 -0.00052 0.00000 0.00456 0.00446 1.87248 A25 1.94381 0.00458 0.00000 0.03277 0.03205 1.97586 A26 1.89811 0.00162 0.00000 0.03584 0.03333 1.93143 A27 1.87417 -0.00118 0.00000 -0.00423 -0.00401 1.87017 A28 1.89931 0.00270 0.00000 0.04034 0.03765 1.93697 A29 1.95217 -0.00216 0.00000 -0.01115 -0.01118 1.94099 A30 1.89500 -0.00578 0.00000 -0.09635 -0.09560 1.79941 A31 1.93842 -0.00452 0.00000 -0.03466 -0.03422 1.90420 A32 1.92727 0.00073 0.00000 0.00415 0.00408 1.93135 A33 1.91782 0.00049 0.00000 -0.00217 -0.00214 1.91568 A34 1.91660 0.00186 0.00000 0.01263 0.01234 1.92894 A35 1.89189 0.00228 0.00000 0.01792 0.01758 1.90947 A36 1.87028 -0.00065 0.00000 0.00384 0.00371 1.87399 A37 1.91063 0.00724 0.00000 0.03992 0.03962 1.95025 A38 1.91063 0.00551 0.00000 0.03017 0.02987 1.94051 A39 1.91063 -0.00659 0.00000 -0.03874 -0.03930 1.87133 A40 1.93983 -0.00154 0.00000 -0.00966 -0.00967 1.93017 A41 1.94225 0.00020 0.00000 0.00148 0.00147 1.94372 A42 1.93509 0.00027 0.00000 0.00216 0.00216 1.93725 A43 1.88245 0.00052 0.00000 0.00167 0.00166 1.88411 A44 1.88082 0.00057 0.00000 0.00258 0.00258 1.88340 A45 1.88083 0.00005 0.00000 0.00214 0.00214 1.88296 D1 -0.95431 -0.00113 0.00000 -0.00962 -0.00962 -0.96393 D2 1.15435 -0.00069 0.00000 -0.00423 -0.00425 1.15010 D3 -3.09091 -0.00048 0.00000 -0.00357 -0.00354 -3.09445 D4 1.15763 -0.00055 0.00000 -0.00409 -0.00409 1.15354 D5 -3.01689 -0.00011 0.00000 0.00130 0.00128 -3.01562 D6 -0.97897 0.00010 0.00000 0.00196 0.00199 -0.97699 D7 -3.08794 0.00017 0.00000 0.00502 0.00504 -3.08290 D8 -0.97928 0.00061 0.00000 0.01042 0.01041 -0.96887 D9 1.05864 0.00083 0.00000 0.01107 0.01112 1.06976 D10 0.95843 -0.00002 0.00000 0.00162 0.00167 0.96010 D11 3.08900 -0.00024 0.00000 -0.00308 -0.00301 3.08599 D12 -1.13472 -0.00030 0.00000 0.00282 0.00272 -1.13200 D13 -1.15311 -0.00044 0.00000 -0.00653 -0.00646 -1.15958 D14 0.97746 -0.00065 0.00000 -0.01123 -0.01114 0.96632 D15 3.03692 -0.00071 0.00000 -0.00532 -0.00541 3.03151 D16 3.09686 0.00048 0.00000 0.00094 0.00097 3.09782 D17 -1.05576 0.00026 0.00000 -0.00376 -0.00371 -1.05947 D18 1.00371 0.00020 0.00000 0.00214 0.00202 1.00573 D19 0.94029 0.00087 0.00000 0.00741 0.00743 0.94772 D20 -1.10581 0.00046 0.00000 0.00652 0.00655 -1.09926 D21 3.11358 -0.00036 0.00000 -0.00233 -0.00231 3.11127 D22 -1.17320 0.00055 0.00000 0.00218 0.00221 -1.17099 D23 3.06388 0.00013 0.00000 0.00129 0.00133 3.06521 D24 1.00009 -0.00068 0.00000 -0.00756 -0.00753 0.99256 D25 3.08077 0.00024 0.00000 0.00060 0.00058 3.08135 D26 1.03467 -0.00017 0.00000 -0.00029 -0.00030 1.03437 D27 -1.02912 -0.00099 0.00000 -0.00914 -0.00916 -1.03828 D28 -0.95121 -0.00003 0.00000 -0.00068 -0.00067 -0.95188 D29 1.15063 0.00042 0.00000 -0.00177 -0.00161 1.14902 D30 -3.08289 0.00045 0.00000 0.00484 0.00485 -3.07804 D31 1.09336 -0.00004 0.00000 0.00254 0.00251 1.09586 D32 -3.08798 0.00041 0.00000 0.00145 0.00156 -3.08642 D33 -1.03832 0.00045 0.00000 0.00806 0.00802 -1.03029 D34 -3.12961 -0.00063 0.00000 -0.00173 -0.00176 -3.13137 D35 -1.02776 -0.00017 0.00000 -0.00283 -0.00271 -1.03047 D36 1.02190 -0.00014 0.00000 0.00379 0.00375 1.02566 D37 1.01103 0.00003 0.00000 0.00542 0.00542 1.01645 D38 3.10946 -0.00022 0.00000 0.00200 0.00200 3.11145 D39 -1.08054 0.00016 0.00000 0.00713 0.00713 -1.07342 D40 -3.10805 0.00042 0.00000 0.00260 0.00260 -3.10546 D41 -1.00963 0.00018 0.00000 -0.00082 -0.00082 -1.01045 D42 1.08356 0.00055 0.00000 0.00431 0.00431 1.08786 D43 -1.04957 -0.00028 0.00000 -0.00372 -0.00372 -1.05329 D44 1.04886 -0.00053 0.00000 -0.00714 -0.00714 1.04172 D45 -3.14114 -0.00015 0.00000 -0.00201 -0.00201 3.14003 D46 0.97530 0.00295 0.00000 0.03075 0.03116 1.00646 D47 -1.11766 -0.00427 0.00000 -0.06261 -0.06302 -1.18068 D48 3.11808 0.00233 0.00000 0.03453 0.03474 -3.13036 D49 -1.13613 0.00369 0.00000 0.04401 0.04448 -1.09166 D50 3.05410 -0.00354 0.00000 -0.04935 -0.04971 3.00439 D51 1.00665 0.00307 0.00000 0.04779 0.04806 1.05471 D52 3.11497 0.00221 0.00000 0.02333 0.02367 3.13864 D53 1.02201 -0.00501 0.00000 -0.07003 -0.07051 0.95150 D54 -1.02544 0.00159 0.00000 0.02711 0.02726 -0.99818 D55 -0.96933 -0.00250 0.00000 -0.02911 -0.02957 -0.99890 D56 -3.10611 -0.00166 0.00000 -0.01973 -0.02015 -3.12626 D57 1.13918 -0.00321 0.00000 -0.04158 -0.04215 1.09702 D58 1.12291 0.00409 0.00000 0.06165 0.06234 1.18526 D59 -1.01386 0.00493 0.00000 0.07103 0.07176 -0.94210 D60 -3.05176 0.00338 0.00000 0.04918 0.04976 -3.00200 D61 -3.06669 -0.00267 0.00000 -0.03871 -0.03890 -3.10559 D62 1.07972 -0.00183 0.00000 -0.02933 -0.02948 1.05024 D63 -0.95818 -0.00338 0.00000 -0.05118 -0.05148 -1.00966 D64 3.12539 -0.00175 0.00000 -0.01657 -0.01645 3.10894 D65 -1.06340 -0.00201 0.00000 -0.02109 -0.02067 -1.08407 D66 -1.02019 0.00181 0.00000 0.01443 0.01374 -1.00644 D67 1.07421 0.00155 0.00000 0.00991 0.00952 1.08373 D68 1.07592 0.00002 0.00000 -0.00576 -0.00564 1.07028 D69 -3.11287 -0.00024 0.00000 -0.01028 -0.00986 -3.12273 Item Value Threshold Converged? Maximum Force 0.050935 0.000450 NO RMS Force 0.006485 0.000300 NO Maximum Displacement 0.123526 0.001800 NO RMS Displacement 0.025688 0.001200 NO Predicted change in Energy=-9.750744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000848 0.002468 -0.001020 2 6 0 -0.001081 -0.002707 1.531965 3 6 0 1.421422 0.002790 2.112580 4 6 0 2.229249 1.178754 1.540877 5 6 0 2.211447 1.142436 0.022372 6 6 0 0.807780 1.178714 -0.561523 7 1 0 0.845645 1.135034 -1.654108 8 1 0 0.324072 2.123530 -0.288360 9 1 0 2.766017 0.280682 -0.348184 10 8 0 3.033583 2.311248 -0.460199 11 1 0 3.091875 2.335249 -1.443468 12 1 0 2.640373 3.166959 -0.170334 13 1 0 1.789593 2.122668 1.889747 14 1 0 3.260337 1.147433 1.902616 15 1 0 1.914898 -0.924869 1.795979 16 6 0 1.422442 0.040538 3.640579 17 1 0 0.879191 -0.815524 4.046259 18 1 0 2.439817 0.013371 4.038882 19 1 0 0.940969 0.950590 4.010527 20 1 0 -0.540712 0.878486 1.900053 21 1 0 -0.542837 -0.877994 1.899695 22 1 0 0.424502 -0.937610 -0.370796 23 1 0 -1.018128 0.058316 -0.387750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532995 0.000000 3 C 2.546632 1.536443 0.000000 4 C 2.954127 2.523945 1.536984 0.000000 5 C 2.487332 2.912988 2.508366 1.519043 0.000000 6 C 1.532598 2.536278 2.984993 2.537846 1.520701 7 H 2.174647 3.487472 3.975102 3.481982 2.162419 8 H 2.164703 2.817834 3.386182 2.805068 2.149718 9 H 2.800729 3.357395 2.817892 2.159446 1.089716 10 O 3.839113 4.304915 3.814083 2.435939 1.508279 11 H 4.132428 4.887291 4.569053 3.314802 2.084860 12 H 4.124289 4.463393 4.087725 2.655225 2.078414 13 H 3.357060 2.802095 2.163119 1.098171 2.150792 14 H 3.944495 3.478081 2.176212 1.093151 2.153024 15 H 2.784375 2.142676 1.097408 2.142224 2.739958 16 C 3.909427 2.544511 1.528466 2.520956 3.863693 17 H 4.221500 2.785179 2.168587 3.475161 4.669066 18 H 4.719056 3.498981 2.178963 2.764505 4.178431 19 H 4.227916 2.817712 2.175170 2.794798 4.190023 20 H 2.162122 1.096901 2.159162 2.809244 3.342115 21 H 2.164145 1.093093 2.163196 3.470364 3.897763 22 H 1.095430 2.162329 2.836434 3.374997 2.770261 23 H 1.091326 2.173342 3.493728 3.939599 3.431278 6 7 8 9 10 6 C 0.000000 7 H 1.094113 0.000000 8 H 1.096025 1.764775 0.000000 9 H 2.164871 2.474506 3.059863 0.000000 10 O 2.499420 2.756079 2.721437 2.051180 0.000000 11 H 2.707857 2.555471 3.006632 2.350973 0.985288 12 H 2.732132 3.090526 2.543212 2.894480 0.985330 13 H 2.804235 3.798074 2.625244 3.058538 2.665581 14 H 3.476780 4.298974 3.791411 2.462055 2.643630 15 H 3.347923 4.158077 4.020936 2.602920 4.100518 16 C 4.396694 5.437309 4.580593 4.215815 4.956640 17 H 5.021329 6.024947 5.266414 4.906415 5.892900 18 H 5.018495 6.017445 5.258723 4.407291 5.086701 19 H 4.579675 5.668439 4.498531 4.772624 5.120333 20 H 2.822752 3.823593 2.662167 4.043068 4.516545 21 H 3.480202 4.313894 3.814218 4.164613 5.341455 22 H 2.159191 2.473885 3.063896 2.639590 4.167779 23 H 2.149285 2.497326 2.465053 3.790879 4.636520 11 12 13 14 15 11 H 0.000000 12 H 1.586337 0.000000 13 H 3.584892 2.461362 0.000000 14 H 3.554654 2.959723 1.764749 0.000000 15 H 4.744223 4.597363 3.051552 2.473057 0.000000 16 C 5.822390 5.077491 2.745082 2.761084 2.139409 17 H 6.705254 6.061484 3.756640 3.757427 2.479598 18 H 5.989361 5.263348 3.080698 2.554013 2.487257 19 H 6.024096 5.027908 2.567418 3.140303 3.061063 20 H 5.147521 4.432033 2.641669 3.810553 3.048432 21 H 5.891756 5.547926 3.800566 4.308886 2.460369 22 H 4.356272 4.668807 4.042132 4.190199 2.629897 23 H 4.815712 4.805784 4.163152 4.973652 3.786551 16 17 18 19 20 16 C 0.000000 17 H 1.092035 0.000000 18 H 1.092902 1.767108 0.000000 19 H 1.094017 1.767555 1.767973 0.000000 20 H 2.754189 3.080908 3.769159 2.579666 0.000000 21 H 2.781493 2.575618 3.777152 3.162438 1.756481 22 H 4.247798 4.442075 4.940761 4.798754 3.063757 23 H 4.710003 4.901414 5.617337 4.896841 2.476822 21 22 23 21 H 0.000000 22 H 2.468690 0.000000 23 H 2.516939 1.753095 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 0.009146 1.873101 -0.168722 2 6 0 -1.268354 1.126859 0.232766 3 6 0 -1.306790 -0.300958 -0.333377 4 6 0 -0.038718 -1.071132 0.068053 5 6 0 1.201494 -0.301976 -0.353566 6 6 0 1.267758 1.098074 0.236350 7 1 0 2.167758 1.616796 -0.107177 8 1 0 1.325819 1.030555 1.328751 9 1 0 1.284687 -0.272061 -1.439690 10 8 0 2.396610 -1.124779 0.058255 11 1 0 3.243256 -0.698994 -0.211355 12 1 0 2.427829 -1.242725 1.036002 13 1 0 -0.030336 -1.210728 1.157284 14 1 0 -0.033701 -2.065126 -0.386844 15 1 0 -1.317798 -0.225895 -1.428159 16 6 0 -2.559449 -1.061772 0.100462 17 1 0 -3.459914 -0.531961 -0.217347 18 1 0 -2.587175 -2.064050 -0.334398 19 1 0 -2.597180 -1.166550 1.188796 20 1 0 -1.335897 1.079527 1.326561 21 1 0 -2.145662 1.680585 -0.111576 22 1 0 0.014942 2.034458 -1.252187 23 1 0 0.039969 2.861223 0.293508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9090376 1.5606920 1.0964731 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 420.4453702506 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= 9.71D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.001434 0.000233 0.004054 Ang= 0.49 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= 6958587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1519 451. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1517 203. Error on total polarization charges = 0.01109 SCF Done: E(RB3LYP) = -350.929730514 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000227572 -0.002510922 0.001750143 2 6 -0.000089679 0.000825151 -0.000049743 3 6 -0.001507275 -0.002260863 -0.000526368 4 6 0.003545722 0.004870121 -0.001986804 5 6 -0.013280065 -0.015371224 0.008838523 6 6 0.003465487 0.004931599 -0.002449112 7 1 0.000216586 -0.000589336 0.000789622 8 1 0.000058166 -0.000712647 0.000281238 9 1 0.002523423 0.003090119 -0.001398541 10 8 0.000843559 0.013251640 -0.009327752 11 1 0.001143128 -0.000035803 0.006203711 12 1 0.004260043 -0.004619654 -0.001603975 13 1 -0.000309459 -0.000710687 -0.000272952 14 1 -0.000424500 -0.000546768 -0.000505439 15 1 0.000039087 0.000202048 0.000123061 16 6 0.000000922 0.000270814 0.000534769 17 1 -0.000049809 -0.000074054 0.000167304 18 1 -0.000120391 -0.000072214 -0.000193838 19 1 -0.000051479 -0.000106584 -0.000124046 20 1 0.000042112 -0.000167873 -0.000076683 21 1 0.000176344 -0.000101267 -0.000173415 22 1 -0.000129879 0.000254667 -0.000039643 23 1 -0.000124472 0.000183737 0.000039938 ------------------------------------------------------------------- Cartesian Forces: Max 0.015371224 RMS 0.003726022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011591852 RMS 0.001403359 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= -1.08D-02 DEPred=-9.75D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1242D-01 Trust test= 1.11D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00508 0.00539 0.00680 Eigenvalues --- 0.01868 0.01962 0.03571 0.03607 0.03751 Eigenvalues --- 0.03913 0.04164 0.04554 0.04691 0.04804 Eigenvalues --- 0.04866 0.05475 0.05492 0.05566 0.05633 Eigenvalues --- 0.05894 0.06047 0.07027 0.07746 0.07945 Eigenvalues --- 0.08165 0.08222 0.08691 0.08950 0.12032 Eigenvalues --- 0.13983 0.14628 0.15756 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16340 0.17758 0.19973 Eigenvalues --- 0.27188 0.27522 0.27990 0.28354 0.29119 Eigenvalues --- 0.29425 0.29591 0.30294 0.33860 0.33872 Eigenvalues --- 0.33953 0.33997 0.34097 0.34121 0.34229 Eigenvalues --- 0.34300 0.34301 0.34320 0.34432 0.34432 Eigenvalues --- 0.34441 0.39877 0.40619 RFO step: Lambda=-8.82807943D-04 EMin= 3.68928318D-03 Quartic linear search produced a step of 0.16187. Iteration 1 RMS(Cart)= 0.01044482 RMS(Int)= 0.00027503 Iteration 2 RMS(Cart)= 0.00021351 RMS(Int)= 0.00017625 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89694 -0.00077 0.00012 -0.00253 -0.00246 2.89448 R2 2.89619 0.00212 -0.00041 0.00892 0.00850 2.90469 R3 2.07006 -0.00026 -0.00026 -0.00065 -0.00091 2.06916 R4 2.06231 0.00011 -0.00062 0.00091 0.00029 2.06260 R5 2.90346 -0.00055 0.00005 -0.00163 -0.00165 2.90180 R6 2.07284 -0.00019 -0.00020 -0.00047 -0.00067 2.07217 R7 2.06565 -0.00006 -0.00043 0.00016 -0.00026 2.06538 R8 2.90448 0.00223 -0.00008 0.00895 0.00888 2.91336 R9 2.07380 -0.00018 -0.00027 -0.00038 -0.00065 2.07315 R10 2.88838 0.00037 -0.00047 0.00186 0.00139 2.88977 R11 2.87058 -0.00229 -0.00122 -0.00832 -0.00948 2.86109 R12 2.07524 -0.00057 0.00031 -0.00222 -0.00191 2.07333 R13 2.06576 -0.00055 -0.00034 -0.00157 -0.00191 2.06384 R14 2.87371 -0.00255 -0.00201 -0.00879 -0.01073 2.86298 R15 2.05926 -0.00069 -0.00274 -0.00000 -0.00274 2.05652 R16 2.85023 0.01159 0.00253 0.03928 0.04181 2.89204 R17 2.06757 -0.00076 -0.00029 -0.00233 -0.00262 2.06495 R18 2.07119 -0.00056 -0.00000 -0.00190 -0.00190 2.06929 R19 1.86192 -0.00613 -0.01980 -0.00114 -0.02093 1.84099 R20 1.86200 -0.00616 -0.01978 -0.00125 -0.02103 1.84097 R21 2.06365 0.00015 -0.00037 0.00083 0.00046 2.06410 R22 2.06529 -0.00017 -0.00013 -0.00048 -0.00060 2.06468 R23 2.06739 -0.00013 -0.00014 -0.00031 -0.00044 2.06695 A1 1.94870 0.00012 0.00078 -0.00024 0.00052 1.94922 A2 1.91256 0.00003 0.00067 0.00015 0.00083 1.91339 A3 1.93196 -0.00004 0.00106 -0.00213 -0.00107 1.93089 A4 1.90875 -0.00006 -0.00005 -0.00028 -0.00034 1.90842 A5 1.89941 -0.00010 -0.00286 0.00245 -0.00040 1.89901 A6 1.86022 0.00005 0.00037 0.00010 0.00045 1.86068 A7 1.95704 -0.00049 -0.00004 -0.00101 -0.00114 1.95590 A8 1.91078 0.00021 0.00044 0.00091 0.00137 1.91216 A9 1.91743 0.00000 -0.00062 -0.00139 -0.00199 1.91544 A10 1.90265 0.00022 0.00047 0.00127 0.00177 1.90441 A11 1.91198 0.00009 -0.00040 -0.00081 -0.00118 1.91080 A12 1.86143 -0.00002 0.00018 0.00115 0.00132 1.86276 A13 1.92707 0.00001 0.00009 -0.00016 -0.00006 1.92701 A14 1.87998 0.00005 0.00046 0.00031 0.00076 1.88074 A15 1.95896 -0.00005 0.00115 -0.00199 -0.00084 1.95812 A16 1.87875 -0.00004 -0.00014 0.00014 -0.00000 1.87875 A17 1.93115 0.00002 -0.00191 0.00236 0.00046 1.93161 A18 1.88492 0.00000 0.00039 -0.00066 -0.00028 1.88465 A19 1.92557 -0.00077 -0.00512 -0.00315 -0.00817 1.91741 A20 1.90609 0.00007 -0.00062 0.00034 -0.00029 1.90581 A21 1.92916 0.00014 0.00092 -0.00001 0.00085 1.93000 A22 1.91073 0.00024 0.00281 -0.00108 0.00165 1.91238 A23 1.91895 0.00015 0.00154 -0.00197 -0.00049 1.91846 A24 1.87248 0.00021 0.00072 0.00613 0.00684 1.87932 A25 1.97586 0.00121 0.00519 0.00594 0.01095 1.98681 A26 1.93143 0.00034 0.00539 0.00445 0.00912 1.94056 A27 1.87017 -0.00056 -0.00065 -0.00517 -0.00576 1.86440 A28 1.93697 0.00061 0.00610 0.00688 0.01226 1.94923 A29 1.94099 -0.00048 -0.00181 -0.00327 -0.00506 1.93593 A30 1.79941 -0.00141 -0.01547 -0.01081 -0.02608 1.77332 A31 1.90420 -0.00072 -0.00554 -0.00200 -0.00742 1.89677 A32 1.93135 0.00005 0.00066 -0.00114 -0.00052 1.93083 A33 1.91568 0.00003 -0.00035 -0.00009 -0.00045 1.91523 A34 1.92894 0.00019 0.00200 -0.00190 0.00001 1.92894 A35 1.90947 0.00028 0.00285 -0.00019 0.00258 1.91205 A36 1.87399 0.00018 0.00060 0.00543 0.00602 1.88001 A37 1.95025 0.00138 0.00641 0.01448 0.02022 1.97047 A38 1.94051 0.00256 0.00484 0.02471 0.02887 1.96937 A39 1.87133 -0.00075 -0.00636 0.02222 0.01469 1.88603 A40 1.93017 0.00020 -0.00156 0.00322 0.00165 1.93182 A41 1.94372 -0.00022 0.00024 -0.00198 -0.00174 1.94198 A42 1.93725 -0.00010 0.00035 -0.00110 -0.00075 1.93649 A43 1.88411 -0.00001 0.00027 -0.00036 -0.00009 1.88402 A44 1.88340 -0.00004 0.00042 -0.00048 -0.00006 1.88334 A45 1.88296 0.00018 0.00035 0.00069 0.00103 1.88400 D1 -0.96393 -0.00013 -0.00156 -0.00069 -0.00224 -0.96617 D2 1.15010 -0.00003 -0.00069 0.00088 0.00018 1.15029 D3 -3.09445 0.00008 -0.00057 0.00200 0.00144 -3.09302 D4 1.15354 -0.00012 -0.00066 -0.00111 -0.00176 1.15178 D5 -3.01562 -0.00002 0.00021 0.00046 0.00067 -3.01495 D6 -0.97699 0.00009 0.00032 0.00159 0.00192 -0.97507 D7 -3.08290 -0.00006 0.00082 -0.00217 -0.00134 -3.08425 D8 -0.96887 0.00004 0.00168 -0.00060 0.00109 -0.96779 D9 1.06976 0.00015 0.00180 0.00053 0.00234 1.07210 D10 0.96010 0.00002 0.00027 -0.00192 -0.00163 0.95847 D11 3.08599 -0.00019 -0.00049 -0.00634 -0.00680 3.07919 D12 -1.13200 0.00009 0.00044 -0.00041 0.00002 -1.13199 D13 -1.15958 -0.00005 -0.00105 -0.00176 -0.00278 -1.16236 D14 0.96632 -0.00026 -0.00180 -0.00618 -0.00796 0.95836 D15 3.03151 0.00002 -0.00088 -0.00024 -0.00114 3.03037 D16 3.09782 -0.00002 0.00016 -0.00309 -0.00291 3.09491 D17 -1.05947 -0.00022 -0.00060 -0.00750 -0.00809 -1.06756 D18 1.00573 0.00005 0.00033 -0.00157 -0.00127 1.00445 D19 0.94772 0.00014 0.00120 0.00189 0.00309 0.95081 D20 -1.09926 0.00015 0.00106 0.00162 0.00268 -1.09658 D21 3.11127 0.00014 -0.00037 0.00341 0.00303 3.11430 D22 -1.17099 0.00004 0.00036 0.00052 0.00089 -1.17010 D23 3.06521 0.00005 0.00022 0.00026 0.00048 3.06569 D24 0.99256 0.00004 -0.00122 0.00204 0.00083 0.99339 D25 3.08135 -0.00012 0.00009 -0.00113 -0.00104 3.08031 D26 1.03437 -0.00011 -0.00005 -0.00140 -0.00145 1.03292 D27 -1.03828 -0.00012 -0.00148 0.00039 -0.00110 -1.03938 D28 -0.95188 -0.00001 -0.00011 0.00044 0.00032 -0.95157 D29 1.14902 -0.00014 -0.00026 -0.00265 -0.00288 1.14614 D30 -3.07804 0.00023 0.00079 0.00503 0.00581 -3.07222 D31 1.09586 0.00004 0.00041 0.00080 0.00119 1.09705 D32 -3.08642 -0.00010 0.00025 -0.00228 -0.00200 -3.08842 D33 -1.03029 0.00028 0.00130 0.00540 0.00669 -1.02361 D34 -3.13137 0.00004 -0.00029 0.00141 0.00111 -3.13026 D35 -1.03047 -0.00010 -0.00044 -0.00167 -0.00208 -1.03255 D36 1.02566 0.00028 0.00061 0.00601 0.00661 1.03226 D37 1.01645 0.00003 0.00088 -0.00022 0.00066 1.01711 D38 3.11145 0.00001 0.00032 0.00018 0.00050 3.11196 D39 -1.07342 0.00002 0.00115 -0.00102 0.00014 -1.07327 D40 -3.10546 0.00003 0.00042 -0.00011 0.00031 -3.10514 D41 -1.01045 0.00000 -0.00013 0.00029 0.00016 -1.01030 D42 1.08786 0.00001 0.00070 -0.00090 -0.00021 1.08766 D43 -1.05329 0.00000 -0.00060 0.00100 0.00040 -1.05289 D44 1.04172 -0.00003 -0.00116 0.00140 0.00025 1.04196 D45 3.14003 -0.00002 -0.00033 0.00021 -0.00012 3.13991 D46 1.00646 0.00078 0.00504 0.00123 0.00638 1.01284 D47 -1.18068 -0.00122 -0.01020 -0.01602 -0.02632 -1.20701 D48 -3.13036 0.00056 0.00562 -0.00276 0.00292 -3.12744 D49 -1.09166 0.00103 0.00720 0.00347 0.01078 -1.08087 D50 3.00439 -0.00098 -0.00805 -0.01377 -0.02193 2.98246 D51 1.05471 0.00081 0.00778 -0.00051 0.00731 1.06203 D52 3.13864 0.00055 0.00383 -0.00218 0.00176 3.14040 D53 0.95150 -0.00146 -0.01141 -0.01942 -0.03095 0.92055 D54 -0.99818 0.00033 0.00441 -0.00616 -0.00171 -0.99989 D55 -0.99890 -0.00075 -0.00479 -0.00075 -0.00567 -1.00457 D56 -3.12626 -0.00046 -0.00326 0.00320 -0.00019 -3.12645 D57 1.09702 -0.00097 -0.00682 -0.00220 -0.00916 1.08786 D58 1.18526 0.00112 0.01009 0.01523 0.02551 1.21076 D59 -0.94210 0.00141 0.01162 0.01919 0.03099 -0.91111 D60 -3.00200 0.00090 0.00806 0.01379 0.02201 -2.97999 D61 -3.10559 -0.00053 -0.00630 0.00414 -0.00220 -3.10779 D62 1.05024 -0.00024 -0.00477 0.00810 0.00328 1.05352 D63 -1.00966 -0.00075 -0.00833 0.00270 -0.00569 -1.01535 D64 3.10894 -0.00131 -0.00266 -0.02065 -0.02354 3.08540 D65 -1.08407 0.00041 -0.00335 0.03417 0.03117 -1.05290 D66 -1.00644 -0.00048 0.00222 -0.01883 -0.01701 -1.02345 D67 1.08373 0.00123 0.00154 0.03598 0.03771 1.12144 D68 1.07028 -0.00080 -0.00091 -0.01851 -0.01966 1.05062 D69 -3.12273 0.00091 -0.00160 0.03631 0.03505 -3.08768 Item Value Threshold Converged? Maximum Force 0.011592 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.080613 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-7.866147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004056 -0.003012 0.003602 2 6 0 -0.004576 -0.004880 1.535292 3 6 0 1.418312 0.001674 2.112629 4 6 0 2.226126 1.182494 1.538273 5 6 0 2.197884 1.137353 0.025185 6 6 0 0.802079 1.176929 -0.562568 7 1 0 0.844179 1.126293 -1.653309 8 1 0 0.316812 2.120314 -0.291261 9 1 0 2.769952 0.292718 -0.353827 10 8 0 3.032646 2.321072 -0.468897 11 1 0 3.115403 2.347812 -1.439218 12 1 0 2.683032 3.180466 -0.171783 13 1 0 1.784600 2.124721 1.886157 14 1 0 3.258762 1.149512 1.892310 15 1 0 1.912477 -0.924930 1.795212 16 6 0 1.421188 0.038463 3.641384 17 1 0 0.880114 -0.818385 4.048961 18 1 0 2.439491 0.012543 4.036512 19 1 0 0.939074 0.947759 4.011660 20 1 0 -0.545450 0.875150 1.903274 21 1 0 -0.543211 -0.881798 1.903310 22 1 0 0.420476 -0.942505 -0.365233 23 1 0 -1.024011 0.050803 -0.381270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531692 0.000000 3 C 2.543846 1.535569 0.000000 4 C 2.955394 2.527033 1.541683 0.000000 5 C 2.479806 2.904470 2.500984 1.514025 0.000000 6 C 1.537095 2.539367 2.986243 2.538006 1.515022 7 H 2.177197 3.488140 3.971988 3.478380 2.156381 8 H 2.167582 2.820645 3.388307 2.805740 2.145875 9 H 2.812531 3.369768 2.827551 2.160438 1.088265 10 O 3.853074 4.318744 3.827527 2.444497 1.530404 11 H 4.164028 4.910921 4.582587 3.318769 2.109865 12 H 4.169620 4.503751 4.113730 2.669259 2.109141 13 H 3.357164 2.803472 2.166284 1.097160 2.146839 14 H 3.942273 3.479865 2.180213 1.092139 2.147503 15 H 2.780809 2.142228 1.097063 2.146073 2.732666 16 C 3.907237 2.543679 1.529200 2.525828 3.858460 17 H 4.220370 2.786216 2.170607 3.481210 4.663926 18 H 4.715456 3.497122 2.178129 2.766859 4.173046 19 H 4.225871 2.816096 2.175101 2.798079 4.184798 20 H 2.161719 1.096544 2.159433 2.812351 3.334944 21 H 2.161445 1.092954 2.161460 3.473295 3.888177 22 H 1.094950 2.161436 2.833187 3.376289 2.763587 23 H 1.091481 2.171534 3.490973 3.940655 3.424384 6 7 8 9 10 6 C 0.000000 7 H 1.092727 0.000000 8 H 1.095019 1.766739 0.000000 9 H 2.167470 2.468218 3.059724 0.000000 10 O 2.508639 2.760383 2.729031 2.048529 0.000000 11 H 2.736960 2.587741 3.033425 2.349643 0.974210 12 H 2.775763 3.129844 2.595610 2.894786 0.974200 13 H 2.803553 3.795928 2.625941 3.056907 2.672537 14 H 3.473107 4.289775 3.790186 2.453195 2.645559 15 H 3.348122 4.152237 4.021570 2.614632 4.113089 16 C 4.399160 5.435999 4.584696 4.224396 4.970062 17 H 5.025293 6.024861 5.271697 4.918392 5.907675 18 H 5.018809 6.013278 5.260996 4.411664 5.097043 19 H 4.582014 5.668576 4.503023 4.778982 5.132682 20 H 2.826178 3.826673 2.666442 4.052853 4.529974 21 H 3.482630 4.313562 3.816864 4.177463 5.354670 22 H 2.162536 2.473579 3.065465 2.654419 4.181521 23 H 2.153052 2.502978 2.467547 3.801767 4.649545 11 12 13 14 15 11 H 0.000000 12 H 1.576910 0.000000 13 H 3.588722 2.481309 0.000000 14 H 3.543382 2.952409 1.767548 0.000000 15 H 4.755987 4.617044 3.053685 2.474918 0.000000 16 C 5.832321 5.099478 2.750520 2.769543 2.139589 17 H 6.718737 6.087364 3.762670 3.765863 2.481231 18 H 5.991157 5.273025 3.084511 2.561544 2.485965 19 H 6.033956 5.052481 2.572531 3.148540 3.060575 20 H 5.171347 4.476990 2.644022 3.814109 3.048502 21 H 5.915093 5.587185 3.802387 4.310608 2.458444 22 H 4.386601 4.706960 4.041963 4.186753 2.625623 23 H 4.850800 4.856011 4.163011 4.971768 3.783133 16 17 18 19 20 16 C 0.000000 17 H 1.092276 0.000000 18 H 1.092583 1.766989 0.000000 19 H 1.093781 1.767521 1.768190 0.000000 20 H 2.754765 3.082899 3.768907 2.579607 0.000000 21 H 2.779684 2.575596 3.774507 3.160631 1.756949 22 H 4.244608 4.439795 4.935979 4.795752 3.063169 23 H 4.707536 4.899810 5.613743 4.894494 2.475422 21 22 23 21 H 0.000000 22 H 2.465494 0.000000 23 H 2.514004 1.753129 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 -0.007446 1.874462 -0.168128 2 6 0 -1.277855 1.119804 0.235149 3 6 0 -1.306540 -0.306421 -0.333207 4 6 0 -0.029895 -1.071303 0.069184 5 6 0 1.194289 -0.286811 -0.352975 6 6 0 1.261480 1.107185 0.236561 7 1 0 2.155186 1.628851 -0.114447 8 1 0 1.321306 1.041032 1.327941 9 1 0 1.296722 -0.270590 -1.436286 10 8 0 2.414211 -1.113859 0.059235 11 1 0 3.256730 -0.710467 -0.217393 12 1 0 2.456331 -1.272785 1.019461 13 1 0 -0.020335 -1.209861 1.157517 14 1 0 -0.014365 -2.061481 -0.391333 15 1 0 -1.317586 -0.230350 -1.427573 16 6 0 -2.555542 -1.075494 0.099200 17 1 0 -3.460139 -0.552042 -0.218240 18 1 0 -2.575294 -2.076872 -0.337368 19 1 0 -2.592537 -1.181409 1.187212 20 1 0 -1.344956 1.072016 1.328595 21 1 0 -2.158199 1.667647 -0.110408 22 1 0 -0.003713 2.036033 -1.251085 23 1 0 0.016210 2.862617 0.294820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9057723 1.5552474 1.0931754 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 420.0616764734 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= 9.64D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000487 -0.000198 -0.002935 Ang= -0.34 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= 7031883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 678. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1506 448. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 301. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-12 for 1143 1125. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -350.930622497 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 -0.000278895 -0.001160281 0.000662097 2 6 0.000191156 0.000546022 -0.000173937 3 6 -0.000845650 -0.001181627 0.000145361 4 6 0.001878087 0.002646951 -0.001025214 5 6 -0.007663537 -0.008354116 0.004701200 6 6 0.001770923 0.002761914 -0.001417952 7 1 -0.000066855 -0.000351651 0.000231699 8 1 -0.000102551 -0.000365349 0.000138415 9 1 0.001574496 0.001375111 -0.001005419 10 8 0.003843120 0.002344936 -0.000764811 11 1 0.000468474 -0.000416781 -0.002589470 12 1 -0.000748523 0.002302360 0.001227416 13 1 -0.000226358 -0.000467030 0.000023150 14 1 -0.000184802 -0.000403596 0.000066226 15 1 0.000130371 0.000165703 -0.000000008 16 6 0.000225545 0.000360396 0.000100783 17 1 0.000005952 0.000000150 -0.000094837 18 1 0.000008039 -0.000022596 0.000035475 19 1 -0.000050293 -0.000006037 -0.000021149 20 1 -0.000009016 -0.000050615 0.000009618 21 1 0.000032325 -0.000077403 0.000005464 22 1 -0.000006175 0.000095048 -0.000110548 23 1 0.000054166 0.000258493 -0.000143559 ------------------------------------------------------------------- Cartesian Forces: Max 0.008354116 RMS 0.001790591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005913236 RMS 0.000667539 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= -8.92D-04 DEPred=-7.87D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7564D-01 Trust test= 1.13D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00369 0.00509 0.00540 0.00678 Eigenvalues --- 0.01853 0.01973 0.03049 0.03587 0.03712 Eigenvalues --- 0.03931 0.04178 0.04260 0.04575 0.04802 Eigenvalues --- 0.04874 0.05451 0.05502 0.05561 0.05636 Eigenvalues --- 0.05977 0.06035 0.07066 0.07655 0.07852 Eigenvalues --- 0.08164 0.08210 0.08624 0.08956 0.12013 Eigenvalues --- 0.13940 0.14623 0.15819 0.16000 0.16000 Eigenvalues --- 0.16015 0.16089 0.16452 0.17701 0.19606 Eigenvalues --- 0.23992 0.27300 0.27534 0.27996 0.29064 Eigenvalues --- 0.29428 0.29483 0.29889 0.33854 0.33871 Eigenvalues --- 0.33953 0.33996 0.34098 0.34122 0.34233 Eigenvalues --- 0.34300 0.34301 0.34322 0.34432 0.34434 Eigenvalues --- 0.34445 0.39877 0.52522 RFO step: Lambda=-3.44143794D-04 EMin= 3.68469598D-03 Quartic linear search produced a step of 0.40575. Iteration 1 RMS(Cart)= 0.00587889 RMS(Int)= 0.00014066 Iteration 2 RMS(Cart)= 0.00009267 RMS(Int)= 0.00011064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89448 0.00000 -0.00100 0.00129 0.00024 2.89471 R2 2.90469 0.00074 0.00345 0.00167 0.00512 2.90981 R3 2.06916 -0.00004 -0.00037 -0.00001 -0.00038 2.06878 R4 2.06260 0.00001 0.00012 -0.00010 0.00002 2.06262 R5 2.90180 -0.00006 -0.00067 0.00082 0.00009 2.90189 R6 2.07217 -0.00005 -0.00027 -0.00007 -0.00035 2.07182 R7 2.06538 0.00005 -0.00011 0.00021 0.00011 2.06549 R8 2.91336 0.00054 0.00360 0.00073 0.00433 2.91769 R9 2.07315 -0.00007 -0.00026 -0.00020 -0.00046 2.07269 R10 2.88977 0.00002 0.00056 -0.00027 0.00030 2.89006 R11 2.86109 -0.00089 -0.00385 -0.00298 -0.00677 2.85432 R12 2.07333 -0.00030 -0.00078 -0.00075 -0.00153 2.07180 R13 2.06384 -0.00014 -0.00078 -0.00022 -0.00100 2.06285 R14 2.86298 -0.00107 -0.00435 -0.00369 -0.00799 2.85499 R15 2.05652 0.00010 -0.00111 0.00060 -0.00051 2.05601 R16 2.89204 0.00591 0.01696 0.01654 0.03350 2.92555 R17 2.06495 -0.00022 -0.00106 -0.00038 -0.00144 2.06351 R18 2.06929 -0.00023 -0.00077 -0.00052 -0.00129 2.06799 R19 1.84099 0.00260 -0.00849 0.01044 0.00195 1.84294 R20 1.84097 0.00270 -0.00853 0.01078 0.00224 1.84322 R21 2.06410 -0.00004 0.00019 -0.00029 -0.00011 2.06400 R22 2.06468 0.00003 -0.00024 0.00023 -0.00002 2.06467 R23 2.06695 -0.00000 -0.00018 0.00006 -0.00012 2.06682 A1 1.94922 -0.00006 0.00021 -0.00017 0.00001 1.94923 A2 1.91339 0.00005 0.00034 0.00188 0.00224 1.91563 A3 1.93089 0.00020 -0.00044 0.00159 0.00114 1.93203 A4 1.90842 -0.00001 -0.00014 -0.00051 -0.00066 1.90776 A5 1.89901 -0.00020 -0.00016 -0.00353 -0.00367 1.89534 A6 1.86068 0.00002 0.00018 0.00073 0.00091 1.86158 A7 1.95590 -0.00005 -0.00046 0.00292 0.00242 1.95832 A8 1.91216 0.00004 0.00056 -0.00002 0.00054 1.91270 A9 1.91544 0.00000 -0.00081 -0.00079 -0.00158 1.91386 A10 1.90441 0.00005 0.00072 -0.00029 0.00042 1.90483 A11 1.91080 -0.00005 -0.00048 -0.00147 -0.00193 1.90887 A12 1.86276 0.00000 0.00054 -0.00052 0.00002 1.86277 A13 1.92701 -0.00007 -0.00003 -0.00099 -0.00103 1.92599 A14 1.88074 -0.00001 0.00031 0.00235 0.00267 1.88341 A15 1.95812 0.00026 -0.00034 0.00190 0.00155 1.95967 A16 1.87875 0.00001 -0.00000 -0.00145 -0.00145 1.87729 A17 1.93161 -0.00022 0.00019 -0.00313 -0.00293 1.92867 A18 1.88465 0.00003 -0.00011 0.00140 0.00127 1.88592 A19 1.91741 -0.00048 -0.00331 -0.00508 -0.00831 1.90910 A20 1.90581 -0.00004 -0.00012 -0.00301 -0.00315 1.90266 A21 1.93000 -0.00010 0.00034 -0.00183 -0.00152 1.92849 A22 1.91238 0.00021 0.00067 0.00273 0.00334 1.91572 A23 1.91846 0.00033 -0.00020 0.00378 0.00351 1.92198 A24 1.87932 0.00009 0.00278 0.00359 0.00636 1.88568 A25 1.98681 0.00086 0.00444 0.00789 0.01218 1.99899 A26 1.94056 0.00019 0.00370 0.01019 0.01328 1.95383 A27 1.86440 -0.00047 -0.00234 -0.00638 -0.00865 1.85575 A28 1.94923 0.00027 0.00498 0.00960 0.01398 1.96321 A29 1.93593 -0.00044 -0.00205 -0.00660 -0.00859 1.92735 A30 1.77332 -0.00064 -0.01058 -0.01861 -0.02901 1.74431 A31 1.89677 -0.00057 -0.00301 -0.00606 -0.00899 1.88778 A32 1.93083 -0.00002 -0.00021 -0.00118 -0.00142 1.92940 A33 1.91523 0.00001 -0.00018 -0.00179 -0.00198 1.91325 A34 1.92894 0.00031 0.00000 0.00293 0.00285 1.93179 A35 1.91205 0.00024 0.00105 0.00303 0.00404 1.91610 A36 1.88001 0.00004 0.00244 0.00318 0.00562 1.88564 A37 1.97047 -0.00026 0.00820 -0.00314 0.00472 1.97519 A38 1.96937 0.00006 0.01171 -0.00221 0.00916 1.97854 A39 1.88603 0.00036 0.00596 0.00460 0.00999 1.89602 A40 1.93182 -0.00015 0.00067 -0.00200 -0.00133 1.93049 A41 1.94198 0.00006 -0.00071 0.00103 0.00033 1.94231 A42 1.93649 -0.00000 -0.00031 0.00028 -0.00003 1.93647 A43 1.88402 0.00002 -0.00004 0.00001 -0.00002 1.88400 A44 1.88334 0.00005 -0.00002 0.00023 0.00021 1.88355 A45 1.88400 0.00002 0.00042 0.00048 0.00090 1.88489 D1 -0.96617 -0.00011 -0.00091 0.00078 -0.00011 -0.96628 D2 1.15029 -0.00005 0.00008 0.00233 0.00241 1.15269 D3 -3.09302 -0.00002 0.00058 0.00124 0.00182 -3.09119 D4 1.15178 -0.00012 -0.00071 0.00130 0.00060 1.15238 D5 -3.01495 -0.00006 0.00027 0.00285 0.00312 -3.01183 D6 -0.97507 -0.00003 0.00078 0.00176 0.00254 -0.97253 D7 -3.08425 0.00005 -0.00054 0.00429 0.00377 -3.08048 D8 -0.96779 0.00011 0.00044 0.00584 0.00628 -0.96151 D9 1.07210 0.00014 0.00095 0.00474 0.00570 1.07780 D10 0.95847 -0.00009 -0.00066 -0.00282 -0.00344 0.95503 D11 3.07919 -0.00009 -0.00276 -0.00386 -0.00658 3.07261 D12 -1.13199 -0.00004 0.00001 -0.00177 -0.00177 -1.13375 D13 -1.16236 -0.00011 -0.00113 -0.00472 -0.00582 -1.16818 D14 0.95836 -0.00011 -0.00323 -0.00576 -0.00897 0.94939 D15 3.03037 -0.00006 -0.00046 -0.00367 -0.00415 3.02622 D16 3.09491 -0.00002 -0.00118 -0.00335 -0.00451 3.09040 D17 -1.06756 -0.00001 -0.00328 -0.00439 -0.00765 -1.07521 D18 1.00445 0.00004 -0.00052 -0.00230 -0.00284 1.00161 D19 0.95081 0.00008 0.00125 -0.00099 0.00025 0.95106 D20 -1.09658 0.00011 0.00109 -0.00007 0.00100 -1.09558 D21 3.11430 -0.00007 0.00123 -0.00442 -0.00321 3.11110 D22 -1.17010 0.00002 0.00036 -0.00268 -0.00232 -1.17242 D23 3.06569 0.00005 0.00019 -0.00176 -0.00156 3.06413 D24 0.99339 -0.00013 0.00034 -0.00611 -0.00577 0.98762 D25 3.08031 0.00002 -0.00042 -0.00106 -0.00149 3.07882 D26 1.03292 0.00005 -0.00059 -0.00015 -0.00074 1.03218 D27 -1.03938 -0.00014 -0.00045 -0.00450 -0.00495 -1.04433 D28 -0.95157 0.00014 0.00013 0.00255 0.00264 -0.94893 D29 1.14614 0.00008 -0.00117 0.00091 -0.00025 1.14590 D30 -3.07222 0.00010 0.00236 0.00236 0.00470 -3.06753 D31 1.09705 0.00009 0.00048 0.00398 0.00444 1.10149 D32 -3.08842 0.00003 -0.00081 0.00234 0.00155 -3.08687 D33 -1.02361 0.00006 0.00271 0.00379 0.00649 -1.01712 D34 -3.13026 0.00001 0.00045 0.00305 0.00348 -3.12678 D35 -1.03255 -0.00005 -0.00085 0.00142 0.00059 -1.03196 D36 1.03226 -0.00002 0.00268 0.00287 0.00553 1.03780 D37 1.01711 0.00009 0.00027 0.00573 0.00601 1.02312 D38 3.11196 0.00006 0.00020 0.00509 0.00531 3.11726 D39 -1.07327 0.00012 0.00006 0.00657 0.00664 -1.06663 D40 -3.10514 0.00002 0.00013 0.00350 0.00362 -3.10153 D41 -1.01030 -0.00001 0.00006 0.00286 0.00291 -1.00738 D42 1.08766 0.00005 -0.00008 0.00434 0.00425 1.09190 D43 -1.05289 -0.00008 0.00016 0.00081 0.00097 -1.05192 D44 1.04196 -0.00010 0.00010 0.00017 0.00027 1.04223 D45 3.13991 -0.00004 -0.00005 0.00165 0.00160 3.14151 D46 1.01284 0.00056 0.00259 0.00613 0.00883 1.02167 D47 -1.20701 -0.00068 -0.01068 -0.02212 -0.03289 -1.23990 D48 -3.12744 0.00022 0.00118 -0.00176 -0.00054 -3.12798 D49 -1.08087 0.00077 0.00437 0.01128 0.01575 -1.06512 D50 2.98246 -0.00047 -0.00890 -0.01697 -0.02597 2.95649 D51 1.06203 0.00043 0.00297 0.00340 0.00639 1.06841 D52 3.14040 0.00034 0.00071 0.00301 0.00381 -3.13898 D53 0.92055 -0.00090 -0.01256 -0.02524 -0.03791 0.88263 D54 -0.99989 0.00000 -0.00069 -0.00488 -0.00556 -1.00545 D55 -1.00457 -0.00053 -0.00230 -0.00544 -0.00786 -1.01243 D56 -3.12645 -0.00033 -0.00008 -0.00190 -0.00208 -3.12853 D57 1.08786 -0.00072 -0.00372 -0.00948 -0.01330 1.07456 D58 1.21076 0.00068 0.01035 0.02325 0.03372 1.24448 D59 -0.91111 0.00088 0.01257 0.02679 0.03949 -0.87161 D60 -2.97999 0.00049 0.00893 0.01921 0.02827 -2.95171 D61 -3.10779 -0.00020 -0.00089 0.00216 0.00124 -3.10655 D62 1.05352 -0.00000 0.00133 0.00571 0.00702 1.06054 D63 -1.01535 -0.00039 -0.00231 -0.00187 -0.00420 -1.01956 D64 3.08540 -0.00040 -0.00955 0.00227 -0.00741 3.07799 D65 -1.05290 -0.00007 0.01265 0.00426 0.01706 -1.03584 D66 -1.02345 0.00007 -0.00690 0.00362 -0.00345 -1.02690 D67 1.12144 0.00040 0.01530 0.00561 0.02102 1.14246 D68 1.05062 -0.00016 -0.00798 0.00158 -0.00653 1.04409 D69 -3.08768 0.00017 0.01422 0.00357 0.01794 -3.06973 Item Value Threshold Converged? Maximum Force 0.005913 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.029273 0.001800 NO RMS Displacement 0.005888 0.001200 NO Predicted change in Energy=-2.417568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007779 -0.004880 0.003969 2 6 0 -0.005487 -0.006237 1.535783 3 6 0 1.417115 -0.000931 2.113962 4 6 0 2.226290 1.181295 1.538254 5 6 0 2.187905 1.127415 0.029260 6 6 0 0.799791 1.176217 -0.565098 7 1 0 0.844590 1.120240 -1.654706 8 1 0 0.313639 2.118377 -0.293879 9 1 0 2.779902 0.303345 -0.363391 10 8 0 3.032155 2.324957 -0.470594 11 1 0 3.121359 2.352935 -1.441342 12 1 0 2.698523 3.188450 -0.163266 13 1 0 1.782677 2.121263 1.887039 14 1 0 3.259293 1.144277 1.889180 15 1 0 1.913193 -0.926643 1.797771 16 6 0 1.421540 0.040876 3.642740 17 1 0 0.883890 -0.817085 4.052350 18 1 0 2.440210 0.019365 4.037165 19 1 0 0.935884 0.949213 4.010540 20 1 0 -0.546815 0.872784 1.904962 21 1 0 -0.542969 -0.884069 1.903473 22 1 0 0.414142 -0.944253 -0.367569 23 1 0 -1.027743 0.053653 -0.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531816 0.000000 3 C 2.546057 1.535615 0.000000 4 C 2.958395 2.528055 1.543976 0.000000 5 C 2.470579 2.892360 2.492642 1.510443 0.000000 6 C 1.539804 2.541726 2.990673 2.541459 1.510795 7 H 2.177988 3.488668 3.973370 3.479629 2.154133 8 H 2.168004 2.821966 3.392171 2.809460 2.144597 9 H 2.828626 3.385424 2.843774 2.166457 1.087993 10 O 3.859345 4.322879 3.833802 2.448030 1.548133 11 H 4.176089 4.919973 4.591875 3.324437 2.129767 12 H 4.189199 4.517129 4.123096 2.673358 2.132055 13 H 3.357405 2.801279 2.165373 1.096350 2.145527 14 H 3.943138 3.479563 2.180745 1.091611 2.146499 15 H 2.785230 2.144089 1.096819 2.146807 2.724381 16 C 3.909693 2.545171 1.529357 2.525280 3.850340 17 H 4.224232 2.789548 2.169743 3.480839 4.654760 18 H 4.718040 3.498428 2.178496 2.764127 4.165901 19 H 4.225329 2.814868 2.175171 2.798430 4.177308 20 H 2.162089 1.096360 2.159648 2.814207 3.325926 21 H 2.160444 1.093011 2.160131 3.473889 3.875102 22 H 1.094751 2.163033 2.837923 3.381419 2.755997 23 H 1.091489 2.172472 3.493024 3.942185 3.414824 6 7 8 9 10 6 C 0.000000 7 H 1.091964 0.000000 8 H 1.094335 1.769191 0.000000 9 H 2.173346 2.465816 3.062944 0.000000 10 O 2.512366 2.763857 2.732074 2.040107 0.000000 11 H 2.746297 2.597833 3.042199 2.340809 0.975240 12 H 2.795663 3.152610 2.617209 2.893182 0.975387 13 H 2.805736 3.798159 2.629541 3.060020 2.676027 14 H 3.474716 4.288415 3.793612 2.451746 2.648421 15 H 3.353332 4.153461 4.025633 2.633378 4.119521 16 C 4.402439 5.436988 4.586984 4.238293 4.972989 17 H 5.030025 6.027045 5.275588 4.934471 5.911387 18 H 5.020966 6.012930 5.261758 4.422774 5.097651 19 H 4.583286 5.668562 4.503572 4.790493 5.134938 20 H 2.829596 3.829945 2.669604 4.066538 4.534434 21 H 3.484484 4.313144 3.817960 4.194055 5.358689 22 H 2.164287 2.470656 3.065165 2.674573 4.189551 23 H 2.152723 2.503512 2.463706 3.815861 4.652930 11 12 13 14 15 11 H 0.000000 12 H 1.584410 0.000000 13 H 3.594978 2.486244 0.000000 14 H 3.545739 2.950532 1.770565 0.000000 15 H 4.765202 4.625624 3.052005 2.471649 0.000000 16 C 5.838056 5.101332 2.746073 2.769441 2.140497 17 H 6.725768 6.091684 3.759026 3.764144 2.480846 18 H 5.993626 5.268154 3.077884 2.559329 2.487481 19 H 6.039020 5.053883 2.569050 3.152213 3.061097 20 H 5.181129 4.491335 2.643020 3.815811 3.049764 21 H 5.923958 5.600365 3.800121 4.309476 2.458804 22 H 4.399257 4.726454 4.043951 4.189243 2.633659 23 H 4.860837 4.874328 4.160998 4.971748 3.788627 16 17 18 19 20 16 C 0.000000 17 H 1.092220 0.000000 18 H 1.092575 1.766921 0.000000 19 H 1.093716 1.767557 1.768706 0.000000 20 H 2.754335 3.084452 3.767881 2.576372 0.000000 21 H 2.782062 2.580327 3.777325 3.160326 1.756858 22 H 4.250636 4.446630 4.943196 4.798465 3.064222 23 H 4.709915 4.905113 5.616146 4.892501 2.474731 21 22 23 21 H 0.000000 22 H 2.465221 0.000000 23 H 2.515859 1.753570 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 -0.008779 1.876722 -0.166631 2 6 0 -1.278167 1.119360 0.235262 3 6 0 -1.308293 -0.306267 -0.334645 4 6 0 -0.029446 -1.072338 0.067286 5 6 0 1.184109 -0.278543 -0.355337 6 6 0 1.263537 1.109043 0.236948 7 1 0 2.154671 1.630005 -0.119234 8 1 0 1.322654 1.043370 1.327709 9 1 0 1.313565 -0.277864 -1.435601 10 8 0 2.418199 -1.115335 0.061218 11 1 0 3.263664 -0.717162 -0.217601 12 1 0 2.458823 -1.294095 1.019224 13 1 0 -0.022273 -1.209588 1.154988 14 1 0 -0.013148 -2.059610 -0.398164 15 1 0 -1.319403 -0.231946 -1.428886 16 6 0 -2.554498 -1.078538 0.100673 17 1 0 -3.460226 -0.558224 -0.218507 18 1 0 -2.571564 -2.081088 -0.333291 19 1 0 -2.590936 -1.180753 1.188992 20 1 0 -1.346807 1.071002 1.328402 21 1 0 -2.158308 1.666996 -0.111322 22 1 0 -0.003630 2.042358 -1.248766 23 1 0 0.016543 2.862644 0.300985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8992350 1.5542983 1.0919387 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 419.7668153525 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= 9.54D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 -0.000043 -0.000183 Ang= -0.04 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= 7050267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1529 475. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1531 514. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -350.930901365 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000384148 -0.000348846 0.000115722 2 6 0.000121301 -0.000019392 -0.000077317 3 6 -0.000243129 -0.000231307 0.000333938 4 6 0.000259326 0.000221808 -0.000687887 5 6 -0.001903034 -0.002018859 0.000821419 6 6 0.000633296 0.000222269 0.000061205 7 1 -0.000031087 -0.000070512 0.000028393 8 1 0.000060938 -0.000063824 0.000057551 9 1 -0.000257160 -0.000472820 0.000186876 10 8 0.003169323 0.002162127 0.000001111 11 1 -0.000367371 0.000042969 -0.000923277 12 1 -0.000679868 0.000691644 0.000052196 13 1 -0.000016078 -0.000037269 -0.000075858 14 1 -0.000074404 -0.000079242 0.000005982 15 1 -0.000055883 -0.000007496 0.000030175 16 6 -0.000074327 -0.000055490 -0.000072796 17 1 -0.000026625 -0.000007266 0.000061010 18 1 -0.000015554 -0.000000084 -0.000012797 19 1 -0.000008175 0.000018803 -0.000016424 20 1 0.000005607 0.000033943 0.000002694 21 1 -0.000084833 -0.000009430 0.000038190 22 1 -0.000005255 0.000034055 0.000016725 23 1 -0.000022861 -0.000005781 0.000053167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169323 RMS 0.000625495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688813 RMS 0.000354830 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= -2.79D-04 DEPred=-2.42D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3798D-01 Trust test= 1.15D+00 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00367 0.00369 0.00509 0.00539 0.00671 Eigenvalues --- 0.01839 0.01987 0.03463 0.03502 0.03629 Eigenvalues --- 0.03955 0.04143 0.04290 0.04567 0.04802 Eigenvalues --- 0.04886 0.05483 0.05503 0.05570 0.05663 Eigenvalues --- 0.06054 0.06128 0.07135 0.07545 0.07753 Eigenvalues --- 0.08164 0.08232 0.08563 0.08975 0.12000 Eigenvalues --- 0.13837 0.14566 0.15316 0.16000 0.16001 Eigenvalues --- 0.16014 0.16051 0.16408 0.17471 0.18670 Eigenvalues --- 0.21400 0.27275 0.27529 0.27990 0.29096 Eigenvalues --- 0.29430 0.29473 0.29873 0.33853 0.33872 Eigenvalues --- 0.33954 0.34002 0.34098 0.34125 0.34240 Eigenvalues --- 0.34300 0.34301 0.34323 0.34432 0.34434 Eigenvalues --- 0.34450 0.39877 0.43724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.42449773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15004 -0.15004 Iteration 1 RMS(Cart)= 0.00326063 RMS(Int)= 0.00001555 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89471 -0.00008 0.00004 -0.00070 -0.00068 2.89404 R2 2.90981 0.00052 0.00077 0.00258 0.00335 2.91316 R3 2.06878 -0.00003 -0.00006 -0.00018 -0.00023 2.06854 R4 2.06262 -0.00000 0.00000 -0.00002 -0.00002 2.06259 R5 2.90189 -0.00009 0.00001 -0.00066 -0.00065 2.90124 R6 2.07182 0.00001 -0.00005 -0.00002 -0.00007 2.07175 R7 2.06549 0.00007 0.00002 0.00019 0.00020 2.06570 R8 2.91769 0.00055 0.00065 0.00288 0.00353 2.92122 R9 2.07269 -0.00002 -0.00007 -0.00014 -0.00021 2.07248 R10 2.89006 -0.00005 0.00004 -0.00014 -0.00010 2.88997 R11 2.85432 -0.00042 -0.00102 -0.00214 -0.00315 2.85117 R12 2.07180 -0.00004 -0.00023 -0.00028 -0.00051 2.07129 R13 2.06285 -0.00007 -0.00015 -0.00039 -0.00054 2.06231 R14 2.85499 -0.00032 -0.00120 -0.00197 -0.00316 2.85183 R15 2.05601 0.00014 -0.00008 0.00012 0.00004 2.05605 R16 2.92555 0.00369 0.00503 0.01642 0.02145 2.94699 R17 2.06351 -0.00003 -0.00022 -0.00031 -0.00052 2.06299 R18 2.06799 -0.00006 -0.00019 -0.00036 -0.00055 2.06744 R19 1.84294 0.00088 0.00029 0.00005 0.00034 1.84328 R20 1.84322 0.00088 0.00034 0.00005 0.00039 1.84360 R21 2.06400 0.00004 -0.00002 0.00014 0.00012 2.06412 R22 2.06467 -0.00001 -0.00000 -0.00008 -0.00008 2.06459 R23 2.06682 0.00000 -0.00002 -0.00003 -0.00005 2.06677 A1 1.94923 -0.00010 0.00000 -0.00038 -0.00038 1.94885 A2 1.91563 0.00005 0.00034 0.00029 0.00063 1.91627 A3 1.93203 -0.00003 0.00017 -0.00046 -0.00029 1.93173 A4 1.90776 0.00001 -0.00010 0.00001 -0.00009 1.90767 A5 1.89534 0.00009 -0.00055 0.00027 -0.00028 1.89507 A6 1.86158 -0.00001 0.00014 0.00031 0.00044 1.86203 A7 1.95832 -0.00001 0.00036 -0.00037 -0.00001 1.95831 A8 1.91270 -0.00001 0.00008 -0.00006 0.00002 1.91272 A9 1.91386 0.00002 -0.00024 0.00025 0.00001 1.91387 A10 1.90483 -0.00002 0.00006 -0.00016 -0.00010 1.90473 A11 1.90887 0.00003 -0.00029 0.00041 0.00013 1.90899 A12 1.86277 -0.00001 0.00000 -0.00005 -0.00005 1.86273 A13 1.92599 -0.00006 -0.00015 0.00007 -0.00009 1.92590 A14 1.88341 0.00002 0.00040 -0.00013 0.00027 1.88368 A15 1.95967 -0.00004 0.00023 -0.00040 -0.00016 1.95950 A16 1.87729 0.00000 -0.00022 0.00028 0.00006 1.87735 A17 1.92867 0.00009 -0.00044 0.00036 -0.00008 1.92859 A18 1.88592 -0.00002 0.00019 -0.00016 0.00003 1.88595 A19 1.90910 0.00018 -0.00125 0.00109 -0.00014 1.90895 A20 1.90266 -0.00006 -0.00047 -0.00071 -0.00118 1.90147 A21 1.92849 -0.00007 -0.00023 -0.00072 -0.00095 1.92754 A22 1.91572 -0.00009 0.00050 -0.00077 -0.00028 1.91545 A23 1.92198 -0.00002 0.00053 0.00020 0.00072 1.92270 A24 1.88568 0.00006 0.00095 0.00087 0.00182 1.88750 A25 1.99899 -0.00008 0.00183 0.00016 0.00197 2.00096 A26 1.95383 -0.00005 0.00199 -0.00064 0.00127 1.95510 A27 1.85575 -0.00003 -0.00130 -0.00119 -0.00248 1.85327 A28 1.96321 -0.00008 0.00210 -0.00011 0.00191 1.96513 A29 1.92735 0.00004 -0.00129 -0.00065 -0.00193 1.92542 A30 1.74431 0.00024 -0.00435 0.00264 -0.00168 1.74263 A31 1.88778 0.00019 -0.00135 0.00092 -0.00042 1.88736 A32 1.92940 -0.00008 -0.00021 -0.00085 -0.00107 1.92833 A33 1.91325 -0.00008 -0.00030 -0.00089 -0.00119 1.91206 A34 1.93179 -0.00002 0.00043 0.00039 0.00080 1.93260 A35 1.91610 -0.00008 0.00061 -0.00049 0.00011 1.91621 A36 1.88564 0.00006 0.00084 0.00089 0.00173 1.88737 A37 1.97519 -0.00037 0.00071 -0.00490 -0.00422 1.97097 A38 1.97854 -0.00037 0.00137 -0.00428 -0.00294 1.97560 A39 1.89602 0.00008 0.00150 -0.00522 -0.00377 1.89225 A40 1.93049 0.00008 -0.00020 0.00060 0.00040 1.93089 A41 1.94231 -0.00003 0.00005 -0.00036 -0.00031 1.94200 A42 1.93647 -0.00003 -0.00000 -0.00028 -0.00028 1.93618 A43 1.88400 -0.00002 -0.00000 -0.00006 -0.00006 1.88393 A44 1.88355 -0.00001 0.00003 0.00002 0.00005 1.88360 A45 1.88489 0.00002 0.00013 0.00008 0.00022 1.88511 D1 -0.96628 0.00005 -0.00002 -0.00036 -0.00037 -0.96665 D2 1.15269 0.00001 0.00036 -0.00085 -0.00049 1.15220 D3 -3.09119 0.00000 0.00027 -0.00080 -0.00053 -3.09172 D4 1.15238 0.00002 0.00009 -0.00040 -0.00031 1.15207 D5 -3.01183 -0.00002 0.00047 -0.00089 -0.00043 -3.01226 D6 -0.97253 -0.00002 0.00038 -0.00085 -0.00047 -0.97300 D7 -3.08048 0.00003 0.00057 -0.00012 0.00045 -3.08003 D8 -0.96151 -0.00001 0.00094 -0.00062 0.00033 -0.96118 D9 1.07780 -0.00002 0.00086 -0.00057 0.00029 1.07808 D10 0.95503 -0.00000 -0.00052 0.00029 -0.00022 0.95481 D11 3.07261 0.00004 -0.00099 0.00083 -0.00016 3.07245 D12 -1.13375 0.00003 -0.00027 0.00084 0.00058 -1.13317 D13 -1.16818 -0.00000 -0.00087 0.00016 -0.00070 -1.16889 D14 0.94939 0.00004 -0.00135 0.00070 -0.00064 0.94875 D15 3.02622 0.00002 -0.00062 0.00072 0.00010 3.02631 D16 3.09040 -0.00005 -0.00068 -0.00036 -0.00103 3.08937 D17 -1.07521 0.00000 -0.00115 0.00018 -0.00097 -1.07617 D18 1.00161 -0.00002 -0.00043 0.00020 -0.00023 1.00138 D19 0.95106 -0.00005 0.00004 -0.00033 -0.00030 0.95076 D20 -1.09558 -0.00004 0.00015 -0.00063 -0.00048 -1.09606 D21 3.11110 -0.00000 -0.00048 -0.00010 -0.00059 3.11051 D22 -1.17242 -0.00002 -0.00035 0.00010 -0.00025 -1.17267 D23 3.06413 -0.00000 -0.00023 -0.00019 -0.00043 3.06370 D24 0.98762 0.00003 -0.00087 0.00033 -0.00054 0.98708 D25 3.07882 -0.00001 -0.00022 0.00002 -0.00020 3.07862 D26 1.03218 0.00000 -0.00011 -0.00027 -0.00038 1.03180 D27 -1.04433 0.00004 -0.00074 0.00025 -0.00049 -1.04482 D28 -0.94893 0.00002 0.00040 0.00114 0.00153 -0.94739 D29 1.14590 -0.00002 -0.00004 0.00043 0.00040 1.14630 D30 -3.06753 -0.00003 0.00070 0.00064 0.00134 -3.06619 D31 1.10149 0.00002 0.00067 0.00118 0.00184 1.10333 D32 -3.08687 -0.00003 0.00023 0.00047 0.00071 -3.08617 D33 -1.01712 -0.00003 0.00097 0.00068 0.00165 -1.01547 D34 -3.12678 0.00004 0.00052 0.00135 0.00187 -3.12492 D35 -1.03196 0.00000 0.00009 0.00064 0.00073 -1.03123 D36 1.03780 -0.00001 0.00083 0.00084 0.00167 1.03947 D37 1.02312 0.00001 0.00090 0.00028 0.00118 1.02430 D38 3.11726 0.00002 0.00080 0.00037 0.00116 3.11843 D39 -1.06663 0.00000 0.00100 0.00004 0.00104 -1.06559 D40 -3.10153 -0.00002 0.00054 0.00035 0.00089 -3.10064 D41 -1.00738 -0.00002 0.00044 0.00043 0.00087 -1.00651 D42 1.09190 -0.00004 0.00064 0.00011 0.00075 1.09265 D43 -1.05192 0.00002 0.00015 0.00079 0.00093 -1.05098 D44 1.04223 0.00003 0.00004 0.00087 0.00091 1.04314 D45 3.14151 0.00001 0.00024 0.00055 0.00079 -3.14088 D46 1.02167 -0.00011 0.00132 -0.00200 -0.00067 1.02100 D47 -1.23990 0.00011 -0.00494 -0.00141 -0.00636 -1.24626 D48 -3.12798 -0.00013 -0.00008 -0.00359 -0.00366 -3.13165 D49 -1.06512 -0.00008 0.00236 -0.00134 0.00103 -1.06409 D50 2.95649 0.00014 -0.00390 -0.00075 -0.00466 2.95184 D51 1.06841 -0.00011 0.00096 -0.00292 -0.00196 1.06645 D52 -3.13898 -0.00009 0.00057 -0.00206 -0.00147 -3.14046 D53 0.88263 0.00013 -0.00569 -0.00146 -0.00717 0.87547 D54 -1.00545 -0.00011 -0.00083 -0.00364 -0.00447 -1.00992 D55 -1.01243 0.00007 -0.00118 0.00116 -0.00003 -1.01246 D56 -3.12853 0.00007 -0.00031 0.00139 0.00107 -3.12746 D57 1.07456 0.00005 -0.00200 0.00036 -0.00165 1.07291 D58 1.24448 -0.00014 0.00506 0.00030 0.00538 1.24986 D59 -0.87161 -0.00014 0.00593 0.00053 0.00647 -0.86514 D60 -2.95171 -0.00016 0.00424 -0.00050 0.00375 -2.94796 D61 -3.10655 0.00014 0.00019 0.00308 0.00326 -3.10329 D62 1.06054 0.00013 0.00105 0.00331 0.00436 1.06490 D63 -1.01956 0.00011 -0.00063 0.00228 0.00164 -1.01792 D64 3.07799 0.00029 -0.00111 0.00874 0.00762 3.08560 D65 -1.03584 -0.00021 0.00256 -0.00583 -0.00325 -1.03909 D66 -1.02690 0.00020 -0.00052 0.00776 0.00723 -1.01967 D67 1.14246 -0.00030 0.00315 -0.00681 -0.00364 1.13882 D68 1.04409 0.00026 -0.00098 0.00875 0.00776 1.05185 D69 -3.06973 -0.00024 0.00269 -0.00581 -0.00311 -3.07284 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.018871 0.001800 NO RMS Displacement 0.003261 0.001200 NO Predicted change in Energy=-4.708104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008337 -0.006475 0.004985 2 6 0 -0.006189 -0.006492 1.536442 3 6 0 1.416052 -0.002845 2.114604 4 6 0 2.228079 1.178860 1.536832 5 6 0 2.187780 1.124383 0.029577 6 6 0 0.801702 1.174731 -0.565148 7 1 0 0.846259 1.117041 -1.654399 8 1 0 0.316074 2.116716 -0.293554 9 1 0 2.782341 0.303035 -0.364962 10 8 0 3.036423 2.332815 -0.471903 11 1 0 3.117734 2.362921 -1.443463 12 1 0 2.697582 3.194343 -0.164106 13 1 0 1.785383 2.119031 1.885392 14 1 0 3.260866 1.139028 1.887197 15 1 0 1.910774 -0.929643 1.799854 16 6 0 1.420170 0.041125 3.643273 17 1 0 0.882002 -0.815864 4.054408 18 1 0 2.438824 0.019576 4.037619 19 1 0 0.935024 0.950386 4.009376 20 1 0 -0.546083 0.873702 1.904808 21 1 0 -0.545232 -0.883179 1.904898 22 1 0 0.412331 -0.946365 -0.366300 23 1 0 -1.028251 0.053736 -0.379038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531459 0.000000 3 C 2.545465 1.535270 0.000000 4 C 2.958569 2.529231 1.545845 0.000000 5 C 2.470298 2.891888 2.492698 1.508777 0.000000 6 C 1.541578 2.542569 2.990851 2.540254 1.509121 7 H 2.178572 3.488618 3.972933 3.478103 2.153023 8 H 2.168480 2.821480 3.391418 2.808139 2.142993 9 H 2.832056 3.389254 2.847553 2.165894 1.088016 10 O 3.869142 4.331661 3.843297 2.453578 1.559482 11 H 4.181430 4.924717 4.599175 3.328009 2.137437 12 H 4.194737 4.521900 4.129994 2.678768 2.140594 13 H 3.357252 2.801668 2.165941 1.096082 2.143664 14 H 3.942409 3.479783 2.181497 1.091326 2.145339 15 H 2.785100 2.143908 1.096709 2.148405 2.725736 16 C 3.908969 2.544701 1.529306 2.526707 3.849866 17 H 4.224411 2.790004 2.170034 3.482677 4.654984 18 H 4.717140 3.497807 2.178199 2.764469 4.165095 19 H 4.223821 2.813698 2.174901 2.799583 4.175939 20 H 2.161761 1.096321 2.159242 2.815049 3.324656 21 H 2.160217 1.093119 2.160000 3.475447 3.875112 22 H 1.094627 2.163087 2.837705 3.381631 2.756254 23 H 1.091478 2.171935 3.492288 3.942099 3.414104 6 7 8 9 10 6 C 0.000000 7 H 1.091687 0.000000 8 H 1.094044 1.769843 0.000000 9 H 2.173215 2.464481 3.062190 0.000000 10 O 2.518696 2.770058 2.734740 2.048414 0.000000 11 H 2.747223 2.599290 3.038454 2.349209 0.975421 12 H 2.798933 3.156509 2.617177 2.899516 0.975594 13 H 2.804368 3.796849 2.628057 3.058735 2.677245 14 H 3.473149 4.286457 3.792538 2.449509 2.653461 15 H 3.354351 4.153790 4.025634 2.639233 4.131778 16 C 4.402087 5.436202 4.585380 4.241468 4.979838 17 H 5.030827 6.027262 5.274948 4.939034 5.919729 18 H 5.019962 6.011635 5.259574 4.425050 5.103330 19 H 4.581962 5.666921 4.500958 4.792335 5.138953 20 H 2.829810 3.829593 2.668556 4.068897 4.540056 21 H 3.485736 4.313435 3.817645 4.199061 5.368431 22 H 2.165687 2.470858 3.065456 2.679170 4.201194 23 H 2.154065 2.504187 2.463819 3.818765 4.660944 11 12 13 14 15 11 H 0.000000 12 H 1.582575 0.000000 13 H 3.593872 2.487739 0.000000 14 H 3.551295 2.957948 1.771287 0.000000 15 H 4.776697 4.635026 3.052450 2.471796 0.000000 16 C 5.843572 5.105947 2.746127 2.770804 2.140391 17 H 6.732738 6.097045 3.759566 3.765288 2.480793 18 H 5.999536 5.272627 3.076812 2.559929 2.487457 19 H 6.040937 5.055680 2.569075 3.154166 3.060814 20 H 5.181915 4.493010 2.643285 3.816225 3.049462 21 H 5.930093 5.605605 3.800712 4.309990 2.458691 22 H 4.408045 4.733784 4.043766 4.188229 2.633977 23 H 4.863592 4.877647 4.160484 4.970937 3.788466 16 17 18 19 20 16 C 0.000000 17 H 1.092285 0.000000 18 H 1.092534 1.766900 0.000000 19 H 1.093688 1.767620 1.768791 0.000000 20 H 2.753470 3.084615 3.766708 2.574639 0.000000 21 H 2.781922 2.581071 3.777308 3.159422 1.756882 22 H 4.250594 4.447503 4.943098 4.797646 3.064169 23 H 4.708918 4.905173 5.615037 4.890461 2.474022 21 22 23 21 H 0.000000 22 H 2.465615 0.000000 23 H 2.515449 1.753750 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 -0.015800 1.877664 -0.165836 2 6 0 -1.282123 1.116453 0.237090 3 6 0 -1.309527 -0.307982 -0.335000 4 6 0 -0.026106 -1.071989 0.063448 5 6 0 1.182830 -0.273773 -0.358135 6 6 0 1.260440 1.111626 0.235237 7 1 0 2.148866 1.635827 -0.122105 8 1 0 1.319938 1.044788 1.325616 9 1 0 1.315493 -0.274014 -1.438032 10 8 0 2.427113 -1.113960 0.063564 11 1 0 3.270565 -0.707338 -0.209738 12 1 0 2.465650 -1.288695 1.022608 13 1 0 -0.017565 -1.210686 1.150686 14 1 0 -0.008258 -2.057474 -0.405053 15 1 0 -1.323394 -0.232171 -1.428998 16 6 0 -2.552487 -1.084335 0.102152 17 1 0 -3.460706 -0.566896 -0.214837 18 1 0 -2.566996 -2.086553 -0.332566 19 1 0 -2.586226 -1.187305 1.190459 20 1 0 -1.348530 1.065989 1.330234 21 1 0 -2.164460 1.662455 -0.106819 22 1 0 -0.012368 2.045137 -1.247570 23 1 0 0.007730 2.862627 0.303864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8966266 1.5510549 1.0901191 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 419.4940333321 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= 9.51D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000247 -0.000146 -0.001251 Ang= -0.15 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= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 119 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 7.20D-11 for 1126 1124. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.930963468 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000062214 0.000049004 -0.000032778 2 6 0.000078646 -0.000029544 -0.000041324 3 6 0.000005443 0.000031180 0.000104636 4 6 -0.000145756 -0.000096629 -0.000107389 5 6 -0.000600411 -0.000777619 0.000214824 6 6 0.000016173 -0.000117295 0.000100333 7 1 -0.000073586 0.000010167 -0.000095836 8 1 -0.000050500 0.000041351 -0.000005775 9 1 -0.000078493 -0.000124257 0.000005180 10 8 0.001792900 0.000459909 0.000308028 11 1 -0.000264086 -0.000075977 -0.000714859 12 1 -0.000625061 0.000366480 0.000169260 13 1 0.000008403 0.000057836 0.000084613 14 1 0.000013962 0.000010156 0.000086638 15 1 -0.000013203 -0.000014001 -0.000011282 16 6 0.000030369 0.000029046 -0.000077724 17 1 -0.000014581 0.000017428 -0.000018234 18 1 -0.000006810 0.000007859 0.000033784 19 1 0.000000816 0.000024119 0.000015178 20 1 -0.000025500 0.000042042 0.000004155 21 1 -0.000040167 0.000035071 0.000019150 22 1 0.000011495 0.000002270 0.000005500 23 1 0.000042160 0.000051405 -0.000046079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792900 RMS 0.000291156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159699 RMS 0.000149317 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= -6.21D-05 DEPred=-4.71D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 8.4853D-01 9.9257D-02 Trust test= 1.32D+00 RLast= 3.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00368 0.00369 0.00509 0.00540 0.00678 Eigenvalues --- 0.01822 0.01988 0.02829 0.03589 0.03657 Eigenvalues --- 0.03956 0.04188 0.04317 0.04574 0.04806 Eigenvalues --- 0.04888 0.05465 0.05504 0.05569 0.05663 Eigenvalues --- 0.06034 0.06142 0.07145 0.07443 0.07713 Eigenvalues --- 0.08139 0.08232 0.08573 0.08976 0.11991 Eigenvalues --- 0.13543 0.14077 0.14778 0.15999 0.16001 Eigenvalues --- 0.16001 0.16044 0.16133 0.17390 0.18787 Eigenvalues --- 0.21004 0.27257 0.27519 0.27992 0.29230 Eigenvalues --- 0.29427 0.29510 0.30044 0.33826 0.33872 Eigenvalues --- 0.33954 0.34018 0.34098 0.34140 0.34250 Eigenvalues --- 0.34300 0.34303 0.34333 0.34432 0.34435 Eigenvalues --- 0.34473 0.39879 0.40858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.20254792D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77618 -0.83293 0.05674 Iteration 1 RMS(Cart)= 0.00194095 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89404 0.00004 -0.00054 0.00053 -0.00001 2.89403 R2 2.91316 -0.00009 0.00231 -0.00155 0.00076 2.91392 R3 2.06854 0.00001 -0.00016 0.00010 -0.00006 2.06848 R4 2.06259 -0.00002 -0.00002 -0.00007 -0.00009 2.06251 R5 2.90124 0.00002 -0.00051 0.00042 -0.00009 2.90115 R6 2.07175 0.00003 -0.00004 0.00013 0.00010 2.07184 R7 2.06570 0.00001 0.00015 -0.00010 0.00005 2.06575 R8 2.92122 -0.00010 0.00249 -0.00182 0.00068 2.92190 R9 2.07248 0.00002 -0.00013 0.00013 -0.00001 2.07247 R10 2.88997 -0.00006 -0.00009 -0.00012 -0.00021 2.88975 R11 2.85117 0.00004 -0.00206 0.00095 -0.00111 2.85006 R12 2.07129 0.00008 -0.00031 0.00042 0.00011 2.07140 R13 2.06231 0.00004 -0.00036 0.00030 -0.00006 2.06225 R14 2.85183 0.00010 -0.00200 0.00113 -0.00087 2.85095 R15 2.05605 0.00004 0.00006 -0.00002 0.00004 2.05609 R16 2.94699 0.00116 0.01474 -0.00216 0.01258 2.95958 R17 2.06299 0.00009 -0.00033 0.00044 0.00012 2.06311 R18 2.06744 0.00006 -0.00035 0.00039 0.00004 2.06748 R19 1.84328 0.00069 0.00016 0.00173 0.00189 1.84517 R20 1.84360 0.00062 0.00017 0.00146 0.00164 1.84524 R21 2.06412 -0.00001 0.00010 -0.00012 -0.00002 2.06410 R22 2.06459 0.00002 -0.00006 0.00009 0.00003 2.06462 R23 2.06677 0.00001 -0.00003 0.00005 0.00002 2.06679 A1 1.94885 -0.00002 -0.00030 0.00008 -0.00022 1.94863 A2 1.91627 0.00001 0.00036 -0.00005 0.00031 1.91658 A3 1.93173 0.00004 -0.00029 0.00093 0.00064 1.93237 A4 1.90767 0.00001 -0.00003 -0.00012 -0.00015 1.90752 A5 1.89507 -0.00004 -0.00001 -0.00095 -0.00096 1.89411 A6 1.86203 0.00000 0.00029 0.00009 0.00038 1.86241 A7 1.95831 0.00003 -0.00014 0.00030 0.00016 1.95847 A8 1.91272 -0.00002 -0.00001 -0.00012 -0.00014 1.91258 A9 1.91387 0.00000 0.00010 0.00001 0.00011 1.91398 A10 1.90473 -0.00001 -0.00010 0.00009 -0.00001 1.90472 A11 1.90899 -0.00000 0.00021 -0.00008 0.00013 1.90912 A12 1.86273 -0.00001 -0.00004 -0.00023 -0.00027 1.86246 A13 1.92590 -0.00002 -0.00001 -0.00049 -0.00050 1.92540 A14 1.88368 -0.00001 0.00006 0.00016 0.00022 1.88389 A15 1.95950 0.00005 -0.00022 0.00081 0.00060 1.96010 A16 1.87735 0.00002 0.00013 -0.00015 -0.00002 1.87734 A17 1.92859 -0.00004 0.00010 -0.00065 -0.00055 1.92804 A18 1.88595 -0.00000 -0.00005 0.00031 0.00026 1.88621 A19 1.90895 0.00002 0.00036 -0.00103 -0.00067 1.90828 A20 1.90147 -0.00002 -0.00074 0.00008 -0.00065 1.90082 A21 1.92754 -0.00003 -0.00065 -0.00006 -0.00071 1.92683 A22 1.91545 0.00004 -0.00040 0.00137 0.00097 1.91642 A23 1.92270 0.00003 0.00036 0.00055 0.00092 1.92361 A24 1.88750 -0.00003 0.00105 -0.00090 0.00015 1.88765 A25 2.00096 -0.00002 0.00084 -0.00042 0.00042 2.00138 A26 1.95510 0.00002 0.00023 0.00165 0.00190 1.95701 A27 1.85327 -0.00003 -0.00144 -0.00020 -0.00164 1.85163 A28 1.96513 -0.00003 0.00069 0.00066 0.00137 1.96650 A29 1.92542 0.00001 -0.00101 -0.00010 -0.00111 1.92431 A30 1.74263 0.00006 0.00034 -0.00187 -0.00154 1.74109 A31 1.88736 0.00000 0.00018 -0.00097 -0.00079 1.88658 A32 1.92833 -0.00003 -0.00075 0.00013 -0.00062 1.92771 A33 1.91206 -0.00003 -0.00081 -0.00020 -0.00101 1.91105 A34 1.93260 0.00005 0.00046 0.00097 0.00143 1.93403 A35 1.91621 0.00002 -0.00014 0.00075 0.00061 1.91682 A36 1.88737 -0.00002 0.00103 -0.00066 0.00036 1.88773 A37 1.97097 -0.00033 -0.00355 -0.00305 -0.00667 1.96430 A38 1.97560 -0.00058 -0.00280 -0.00533 -0.00821 1.96739 A39 1.89225 0.00024 -0.00350 -0.00046 -0.00408 1.88817 A40 1.93089 -0.00004 0.00038 -0.00064 -0.00026 1.93063 A41 1.94200 0.00004 -0.00026 0.00047 0.00021 1.94222 A42 1.93618 0.00002 -0.00022 0.00033 0.00012 1.93630 A43 1.88393 -0.00000 -0.00005 -0.00002 -0.00007 1.88386 A44 1.88360 0.00001 0.00003 0.00003 0.00005 1.88366 A45 1.88511 -0.00003 0.00012 -0.00018 -0.00006 1.88505 D1 -0.96665 -0.00000 -0.00028 0.00021 -0.00007 -0.96672 D2 1.15220 -0.00001 -0.00052 0.00044 -0.00007 1.15213 D3 -3.09172 -0.00002 -0.00051 0.00010 -0.00041 -3.09214 D4 1.15207 -0.00000 -0.00027 0.00008 -0.00019 1.15188 D5 -3.01226 -0.00001 -0.00051 0.00031 -0.00020 -3.01246 D6 -0.97300 -0.00002 -0.00051 -0.00003 -0.00054 -0.97354 D7 -3.08003 0.00003 0.00013 0.00072 0.00086 -3.07917 D8 -0.96118 0.00003 -0.00010 0.00095 0.00085 -0.96033 D9 1.07808 0.00001 -0.00010 0.00061 0.00051 1.07859 D10 0.95481 -0.00001 0.00002 0.00006 0.00008 0.95489 D11 3.07245 0.00004 0.00025 0.00071 0.00096 3.07341 D12 -1.13317 -0.00002 0.00055 -0.00015 0.00040 -1.13278 D13 -1.16889 -0.00001 -0.00022 0.00015 -0.00007 -1.16895 D14 0.94875 0.00004 0.00001 0.00080 0.00082 0.94957 D15 3.02631 -0.00002 0.00031 -0.00006 0.00025 3.02656 D16 3.08937 0.00001 -0.00054 0.00064 0.00009 3.08946 D17 -1.07617 0.00005 -0.00032 0.00129 0.00097 -1.07520 D18 1.00138 -0.00001 -0.00002 0.00042 0.00041 1.00179 D19 0.95076 -0.00000 -0.00024 0.00048 0.00023 0.95099 D20 -1.09606 -0.00001 -0.00043 0.00083 0.00040 -1.09566 D21 3.11051 -0.00003 -0.00027 -0.00015 -0.00042 3.11009 D22 -1.17267 0.00001 -0.00006 0.00037 0.00031 -1.17236 D23 3.06370 0.00000 -0.00024 0.00073 0.00048 3.06418 D24 0.98708 -0.00002 -0.00009 -0.00025 -0.00034 0.98674 D25 3.07862 0.00002 -0.00007 0.00064 0.00057 3.07918 D26 1.03180 0.00002 -0.00026 0.00099 0.00074 1.03254 D27 -1.04482 -0.00001 -0.00010 0.00002 -0.00008 -1.04490 D28 -0.94739 -0.00000 0.00104 -0.00168 -0.00064 -0.94803 D29 1.14630 0.00004 0.00032 -0.00058 -0.00025 1.14604 D30 -3.06619 -0.00002 0.00077 -0.00166 -0.00089 -3.06708 D31 1.10333 -0.00002 0.00118 -0.00184 -0.00066 1.10267 D32 -3.08617 0.00003 0.00046 -0.00074 -0.00028 -3.08644 D33 -1.01547 -0.00004 0.00091 -0.00182 -0.00091 -1.01638 D34 -3.12492 -0.00003 0.00125 -0.00191 -0.00066 -3.12558 D35 -1.03123 0.00001 0.00053 -0.00081 -0.00028 -1.03151 D36 1.03947 -0.00005 0.00098 -0.00189 -0.00091 1.03855 D37 1.02430 0.00001 0.00058 0.00021 0.00079 1.02509 D38 3.11843 0.00001 0.00060 0.00007 0.00067 3.11910 D39 -1.06559 0.00001 0.00043 0.00038 0.00081 -1.06478 D40 -3.10064 -0.00000 0.00048 -0.00032 0.00016 -3.10047 D41 -1.00651 -0.00001 0.00051 -0.00046 0.00005 -1.00646 D42 1.09265 -0.00000 0.00034 -0.00015 0.00019 1.09284 D43 -1.05098 -0.00001 0.00067 -0.00068 -0.00001 -1.05099 D44 1.04314 -0.00001 0.00069 -0.00082 -0.00013 1.04302 D45 -3.14088 -0.00001 0.00052 -0.00051 0.00002 -3.14086 D46 1.02100 0.00001 -0.00102 0.00289 0.00187 1.02287 D47 -1.24626 0.00005 -0.00307 0.00079 -0.00227 -1.24853 D48 -3.13165 -0.00001 -0.00281 0.00236 -0.00046 -3.13210 D49 -1.06409 -0.00000 -0.00009 0.00258 0.00249 -1.06160 D50 2.95184 0.00004 -0.00214 0.00049 -0.00165 2.95018 D51 1.06645 -0.00002 -0.00189 0.00205 0.00016 1.06661 D52 -3.14046 -0.00001 -0.00136 0.00250 0.00114 -3.13932 D53 0.87547 0.00003 -0.00341 0.00041 -0.00300 0.87247 D54 -1.00992 -0.00003 -0.00316 0.00197 -0.00119 -1.01110 D55 -1.01246 -0.00000 0.00042 -0.00191 -0.00148 -1.01394 D56 -3.12746 -0.00000 0.00095 -0.00204 -0.00109 -3.12855 D57 1.07291 -0.00002 -0.00053 -0.00230 -0.00282 1.07009 D58 1.24986 -0.00002 0.00226 0.00068 0.00294 1.25280 D59 -0.86514 -0.00002 0.00278 0.00056 0.00333 -0.86181 D60 -2.94796 -0.00004 0.00131 0.00029 0.00160 -2.94636 D61 -3.10329 0.00004 0.00246 -0.00129 0.00118 -3.10211 D62 1.06490 0.00005 0.00299 -0.00141 0.00157 1.06647 D63 -1.01792 0.00003 0.00151 -0.00168 -0.00016 -1.01808 D64 3.08560 0.00022 0.00633 0.00214 0.00843 3.09404 D65 -1.03909 -0.00018 -0.00349 -0.00514 -0.00861 -1.04770 D66 -1.01967 0.00018 0.00581 0.00143 0.00721 -1.01246 D67 1.13882 -0.00022 -0.00402 -0.00585 -0.00983 1.12899 D68 1.05185 0.00019 0.00640 0.00117 0.00753 1.05939 D69 -3.07284 -0.00021 -0.00343 -0.00611 -0.00950 -3.08234 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.012464 0.001800 NO RMS Displacement 0.001942 0.001200 NO Predicted change in Energy=-1.589724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008130 -0.006383 0.004921 2 6 0 -0.006297 -0.006115 1.536373 3 6 0 1.415692 -0.003687 2.115033 4 6 0 2.228503 1.177838 1.537037 5 6 0 2.188478 1.121862 0.030419 6 6 0 0.803330 1.174425 -0.565108 7 1 0 0.847003 1.116651 -1.654453 8 1 0 0.317849 2.116304 -0.292803 9 1 0 2.784247 0.301887 -0.365215 10 8 0 3.041024 2.335819 -0.471846 11 1 0 3.113581 2.365171 -1.445125 12 1 0 2.690986 3.194661 -0.166334 13 1 0 1.785545 2.117946 1.885617 14 1 0 3.260831 1.137436 1.888594 15 1 0 1.909998 -0.930743 1.800408 16 6 0 1.420217 0.041147 3.643562 17 1 0 0.881833 -0.815520 4.055061 18 1 0 2.438893 0.019384 4.037884 19 1 0 0.935453 0.950730 4.009395 20 1 0 -0.545492 0.874739 1.904337 21 1 0 -0.546529 -0.882030 1.905006 22 1 0 0.411857 -0.946521 -0.366410 23 1 0 -1.027568 0.055561 -0.379962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531454 0.000000 3 C 2.545555 1.535222 0.000000 4 C 2.958427 2.529047 1.546202 0.000000 5 C 2.469550 2.890895 2.491922 1.508189 0.000000 6 C 1.541982 2.542714 2.991002 2.539714 1.508659 7 H 2.178527 3.488567 3.973360 3.478203 2.153689 8 H 2.168111 2.820571 3.390766 2.807068 2.143044 9 H 2.833620 3.390877 2.849202 2.166727 1.088038 10 O 3.874346 4.336331 3.847978 2.456974 1.566140 11 H 4.179950 4.924020 4.600983 3.329627 2.139827 12 H 4.190614 4.518796 4.130428 2.680100 2.141896 13 H 3.356645 2.800769 2.165814 1.096140 2.143898 14 H 3.942418 3.479353 2.181278 1.091295 2.145460 15 H 2.785217 2.144024 1.096705 2.148703 2.724629 16 C 3.909238 2.545078 1.529192 2.526427 3.848762 17 H 4.224970 2.790645 2.169744 3.482447 4.653871 18 H 4.717349 3.498166 2.178263 2.764148 4.163886 19 H 4.224007 2.813945 2.174890 2.799305 4.175118 20 H 2.161693 1.096372 2.159228 2.814574 3.323738 21 H 2.160314 1.093146 2.160072 3.475523 3.874265 22 H 1.094593 2.163284 2.837989 3.381747 2.755370 23 H 1.091432 2.172358 3.492568 3.941622 3.412970 6 7 8 9 10 6 C 0.000000 7 H 1.091750 0.000000 8 H 1.094064 1.770142 0.000000 9 H 2.173779 2.465540 3.062756 0.000000 10 O 2.522857 2.774645 2.737868 2.052847 0.000000 11 H 2.744006 2.596150 3.034122 2.351979 0.976421 12 H 2.793496 3.151650 2.609717 2.901102 0.976460 13 H 2.803753 3.796781 2.626718 3.059693 2.679800 14 H 3.472943 4.287211 3.791809 2.450496 2.656335 15 H 3.354417 4.154257 4.025043 2.640760 4.136760 16 C 4.402019 5.436381 4.584371 4.242506 4.982882 17 H 5.031104 6.027690 5.274239 4.940306 5.923338 18 H 5.019634 6.011723 5.258399 4.425648 5.105497 19 H 4.581875 5.666968 4.499879 4.793355 5.141345 20 H 2.829716 3.829171 2.667259 4.070159 4.543578 21 H 3.486057 4.313514 3.816743 4.201147 5.373501 22 H 2.165905 2.470847 3.065151 2.680814 4.206826 23 H 2.153676 2.502849 2.462602 3.819794 4.664918 11 12 13 14 15 11 H 0.000000 12 H 1.581755 0.000000 13 H 3.594251 2.487898 0.000000 14 H 3.555657 2.963043 1.771406 0.000000 15 H 4.779660 4.636483 3.052418 2.471819 0.000000 16 C 5.844938 5.106349 2.745347 2.769408 2.140484 17 H 6.734207 6.097111 3.758777 3.763941 2.480698 18 H 6.001776 5.274598 3.076212 2.558334 2.487724 19 H 6.041248 5.055080 2.568168 3.152783 3.060932 20 H 5.179682 4.488263 2.641903 3.815410 3.049590 21 H 5.929932 5.602800 3.799842 4.309815 2.459236 22 H 4.407975 4.731157 4.043464 4.188624 2.634346 23 H 4.859834 4.871060 4.159312 4.970630 3.788945 16 17 18 19 20 16 C 0.000000 17 H 1.092277 0.000000 18 H 1.092550 1.766860 0.000000 19 H 1.093696 1.767654 1.768770 0.000000 20 H 2.753868 3.085425 3.766990 2.574926 0.000000 21 H 2.782611 2.582127 3.778156 3.159705 1.756769 22 H 4.251135 4.448308 4.943648 4.798061 3.064277 23 H 4.709628 4.906529 5.615605 4.890934 2.474160 21 22 23 21 H 0.000000 22 H 2.466170 0.000000 23 H 2.516258 1.753937 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 -0.017422 1.878099 -0.165616 2 6 0 -1.283036 1.115924 0.237698 3 6 0 -1.310211 -0.308182 -0.335092 4 6 0 -0.025767 -1.071486 0.062795 5 6 0 1.181328 -0.272226 -0.359983 6 6 0 1.259674 1.112161 0.234479 7 1 0 2.147397 1.637927 -0.122501 8 1 0 1.318619 1.044970 1.324886 9 1 0 1.315938 -0.273264 -1.439661 10 8 0 2.430805 -1.115893 0.064077 11 1 0 3.272198 -0.700422 -0.205811 12 1 0 2.466574 -1.279579 1.026056 13 1 0 -0.017253 -1.209925 1.150124 14 1 0 -0.008424 -2.056998 -0.405597 15 1 0 -1.324479 -0.232054 -1.429058 16 6 0 -2.551840 -1.086184 0.102516 17 1 0 -3.460734 -0.569681 -0.214035 18 1 0 -2.565518 -2.088358 -0.332368 19 1 0 -2.585016 -1.189436 1.190821 20 1 0 -1.348559 1.064847 1.330917 21 1 0 -2.166016 1.661728 -0.104957 22 1 0 -0.014410 2.046197 -1.247220 23 1 0 0.006886 2.862552 0.305006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8946107 1.5498066 1.0893351 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 419.3563890261 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= 9.47D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000050 -0.000305 Ang= -0.04 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= 6995187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 668. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1502 449. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 6.38D-12 for 1126 1124. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.930981770 A.U. after 8 cycles NFock= 8 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 0.000071742 0.000087574 -0.000022406 2 6 -0.000041131 -0.000037042 0.000020058 3 6 0.000064293 0.000103376 -0.000021911 4 6 -0.000115043 -0.000166250 0.000050877 5 6 0.000038440 0.000058105 -0.000056558 6 6 -0.000084633 -0.000121003 0.000042300 7 1 0.000001196 0.000026841 -0.000034173 8 1 0.000009933 0.000036864 -0.000024471 9 1 -0.000056042 -0.000015067 0.000030006 10 8 0.000332899 0.000131322 -0.000079469 11 1 -0.000092483 -0.000057652 0.000123718 12 1 -0.000086277 -0.000169805 -0.000041620 13 1 0.000037186 0.000025313 0.000000284 14 1 0.000030859 0.000034069 0.000021436 15 1 -0.000027456 -0.000014263 0.000008859 16 6 -0.000021958 -0.000012306 -0.000022322 17 1 -0.000022301 0.000019451 0.000003179 18 1 -0.000014617 0.000004186 0.000002372 19 1 -0.000001618 0.000016231 0.000003531 20 1 -0.000001914 0.000020853 -0.000002611 21 1 -0.000021163 0.000030224 -0.000004330 22 1 -0.000013343 -0.000013258 0.000011215 23 1 0.000013430 0.000012238 -0.000007966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332899 RMS 0.000068720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205477 RMS 0.000032543 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= -1.83D-05 DEPred=-1.59D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6926D-02 Trust test= 1.15D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00368 0.00369 0.00509 0.00540 0.00677 Eigenvalues --- 0.01814 0.01988 0.02431 0.03440 0.03627 Eigenvalues --- 0.03963 0.04081 0.04275 0.04569 0.04803 Eigenvalues --- 0.04889 0.05472 0.05504 0.05570 0.05666 Eigenvalues --- 0.06047 0.06145 0.07149 0.07485 0.07735 Eigenvalues --- 0.08145 0.08234 0.08564 0.08974 0.11978 Eigenvalues --- 0.13212 0.13987 0.14699 0.15758 0.16000 Eigenvalues --- 0.16002 0.16020 0.16069 0.17388 0.18676 Eigenvalues --- 0.21662 0.27239 0.27519 0.27993 0.29286 Eigenvalues --- 0.29378 0.29453 0.29855 0.33869 0.33880 Eigenvalues --- 0.33952 0.34002 0.34097 0.34121 0.34221 Eigenvalues --- 0.34301 0.34304 0.34323 0.34433 0.34434 Eigenvalues --- 0.34471 0.39887 0.45128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.95160739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35711 -0.45832 0.06952 0.03169 Iteration 1 RMS(Cart)= 0.00079052 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89403 0.00001 0.00006 -0.00004 0.00002 2.89405 R2 2.91392 -0.00007 -0.00023 0.00004 -0.00019 2.91374 R3 2.06848 0.00001 0.00001 0.00001 0.00003 2.06851 R4 2.06251 -0.00001 -0.00003 -0.00001 -0.00004 2.06247 R5 2.90115 0.00001 0.00003 0.00001 0.00004 2.90119 R6 2.07184 0.00000 0.00005 -0.00004 0.00002 2.07186 R7 2.06575 -0.00001 -0.00001 -0.00002 -0.00002 2.06572 R8 2.92190 -0.00008 -0.00025 0.00005 -0.00021 2.92169 R9 2.07247 0.00000 0.00003 -0.00002 0.00001 2.07249 R10 2.88975 -0.00002 -0.00008 -0.00003 -0.00011 2.88965 R11 2.85006 0.00004 0.00014 -0.00014 -0.00001 2.85005 R12 2.07140 0.00001 0.00014 -0.00011 0.00003 2.07143 R13 2.06225 0.00003 0.00007 0.00004 0.00010 2.06235 R14 2.85095 0.00005 0.00026 -0.00020 0.00006 2.85101 R15 2.05609 -0.00004 0.00003 -0.00017 -0.00014 2.05595 R16 2.95958 0.00002 0.00126 0.00000 0.00126 2.96084 R17 2.06311 0.00003 0.00014 -0.00004 0.00010 2.06321 R18 2.06748 0.00003 0.00011 -0.00002 0.00009 2.06757 R19 1.84517 -0.00013 0.00058 -0.00079 -0.00021 1.84496 R20 1.84524 -0.00011 0.00047 -0.00061 -0.00014 1.84510 R21 2.06410 -0.00000 -0.00001 0.00001 -0.00001 2.06410 R22 2.06462 -0.00000 0.00002 -0.00003 -0.00001 2.06461 R23 2.06679 0.00000 0.00001 -0.00001 0.00000 2.06679 A1 1.94863 0.00003 -0.00004 0.00018 0.00014 1.94877 A2 1.91658 -0.00001 -0.00002 -0.00009 -0.00011 1.91647 A3 1.93237 -0.00001 0.00022 -0.00019 0.00003 1.93240 A4 1.90752 0.00000 -0.00002 0.00015 0.00013 1.90764 A5 1.89411 -0.00002 -0.00020 0.00006 -0.00013 1.89397 A6 1.86241 0.00000 0.00006 -0.00012 -0.00006 1.86236 A7 1.95847 -0.00002 -0.00002 -0.00021 -0.00022 1.95824 A8 1.91258 0.00000 -0.00007 0.00010 0.00003 1.91262 A9 1.91398 0.00000 0.00009 -0.00004 0.00005 1.91403 A10 1.90472 0.00000 -0.00001 0.00001 0.00000 1.90472 A11 1.90912 0.00001 0.00009 0.00009 0.00018 1.90930 A12 1.86246 -0.00001 -0.00009 0.00007 -0.00003 1.86243 A13 1.92540 0.00001 -0.00014 0.00019 0.00005 1.92545 A14 1.88389 -0.00001 -0.00003 -0.00016 -0.00019 1.88370 A15 1.96010 -0.00001 0.00018 -0.00016 0.00003 1.96013 A16 1.87734 0.00000 0.00003 0.00007 0.00011 1.87744 A17 1.92804 0.00000 -0.00009 0.00020 0.00010 1.92814 A18 1.88621 -0.00000 0.00005 -0.00015 -0.00010 1.88610 A19 1.90828 -0.00000 0.00004 -0.00007 -0.00003 1.90825 A20 1.90082 0.00002 -0.00001 0.00020 0.00019 1.90101 A21 1.92683 0.00001 -0.00011 0.00037 0.00026 1.92710 A22 1.91642 -0.00000 0.00027 -0.00034 -0.00007 1.91635 A23 1.92361 -0.00000 0.00014 -0.00007 0.00008 1.92369 A24 1.88765 -0.00002 -0.00033 -0.00010 -0.00043 1.88722 A25 2.00138 -0.00000 -0.00043 0.00027 -0.00016 2.00122 A26 1.95701 -0.00001 0.00013 -0.00012 0.00003 1.95704 A27 1.85163 0.00002 -0.00006 0.00023 0.00017 1.85180 A28 1.96650 -0.00001 -0.00015 0.00002 -0.00010 1.96640 A29 1.92431 -0.00001 0.00007 -0.00005 0.00002 1.92433 A30 1.74109 0.00001 0.00054 -0.00043 0.00010 1.74119 A31 1.88658 -0.00002 0.00005 -0.00027 -0.00023 1.88635 A32 1.92771 0.00001 -0.00007 0.00022 0.00016 1.92787 A33 1.91105 0.00001 -0.00018 0.00030 0.00013 1.91118 A34 1.93403 0.00000 0.00034 -0.00016 0.00019 1.93422 A35 1.91682 0.00001 0.00008 -0.00005 0.00003 1.91685 A36 1.88773 -0.00002 -0.00022 -0.00004 -0.00026 1.88747 A37 1.96430 -0.00011 -0.00210 -0.00018 -0.00231 1.96199 A38 1.96739 -0.00021 -0.00292 -0.00017 -0.00312 1.96427 A39 1.88817 0.00008 -0.00139 0.00011 -0.00132 1.88684 A40 1.93063 0.00000 -0.00009 0.00014 0.00005 1.93068 A41 1.94222 -0.00001 0.00010 -0.00017 -0.00007 1.94214 A42 1.93630 0.00001 0.00007 -0.00001 0.00006 1.93636 A43 1.88386 0.00000 -0.00002 0.00004 0.00002 1.88389 A44 1.88366 -0.00000 0.00001 -0.00001 0.00000 1.88366 A45 1.88505 -0.00000 -0.00007 0.00002 -0.00005 1.88500 D1 -0.96672 -0.00001 0.00002 -0.00011 -0.00010 -0.96682 D2 1.15213 -0.00001 -0.00005 -0.00017 -0.00023 1.15190 D3 -3.09214 -0.00001 -0.00015 -0.00006 -0.00021 -3.09235 D4 1.15188 0.00001 -0.00006 0.00013 0.00008 1.15196 D5 -3.01246 0.00001 -0.00013 0.00008 -0.00005 -3.01251 D6 -0.97354 0.00000 -0.00023 0.00019 -0.00003 -0.97357 D7 -3.07917 0.00000 0.00014 -0.00018 -0.00004 -3.07922 D8 -0.96033 -0.00000 0.00007 -0.00024 -0.00017 -0.96050 D9 1.07859 -0.00000 -0.00003 -0.00013 -0.00015 1.07844 D10 0.95489 0.00001 0.00016 0.00020 0.00036 0.95525 D11 3.07341 0.00001 0.00057 -0.00002 0.00054 3.07396 D12 -1.13278 0.00000 0.00014 0.00025 0.00039 -1.13239 D13 -1.16895 0.00000 0.00023 0.00009 0.00032 -1.16863 D14 0.94957 0.00000 0.00064 -0.00013 0.00051 0.95007 D15 3.02656 -0.00000 0.00021 0.00014 0.00036 3.02692 D16 3.08946 0.00001 0.00028 0.00012 0.00040 3.08986 D17 -1.07520 0.00001 0.00069 -0.00011 0.00058 -1.07462 D18 1.00179 0.00000 0.00026 0.00017 0.00043 1.00222 D19 0.95099 -0.00000 0.00011 -0.00019 -0.00008 0.95091 D20 -1.09566 -0.00001 0.00016 -0.00029 -0.00013 -1.09578 D21 3.11009 0.00000 0.00001 0.00010 0.00011 3.11020 D22 -1.17236 -0.00000 0.00021 -0.00018 0.00003 -1.17233 D23 3.06418 -0.00000 0.00026 -0.00028 -0.00002 3.06416 D24 0.98674 0.00000 0.00012 0.00010 0.00022 0.98696 D25 3.07918 -0.00000 0.00027 -0.00032 -0.00005 3.07914 D26 1.03254 -0.00001 0.00033 -0.00042 -0.00009 1.03245 D27 -1.04490 0.00000 0.00018 -0.00003 0.00014 -1.04476 D28 -0.94803 -0.00001 -0.00047 0.00030 -0.00017 -0.94820 D29 1.14604 0.00000 -0.00012 -0.00003 -0.00016 1.14588 D30 -3.06708 -0.00001 -0.00060 0.00019 -0.00041 -3.06749 D31 1.10267 -0.00001 -0.00056 0.00026 -0.00030 1.10237 D32 -3.08644 0.00000 -0.00022 -0.00008 -0.00030 -3.08674 D33 -1.01638 -0.00001 -0.00070 0.00015 -0.00055 -1.01693 D34 -3.12558 -0.00001 -0.00054 0.00022 -0.00031 -3.12589 D35 -1.03151 0.00000 -0.00019 -0.00011 -0.00030 -1.03181 D36 1.03855 -0.00001 -0.00067 0.00012 -0.00055 1.03800 D37 1.02509 -0.00001 -0.00003 -0.00050 -0.00052 1.02456 D38 3.11910 -0.00001 -0.00005 -0.00047 -0.00051 3.11858 D39 -1.06478 -0.00001 -0.00003 -0.00057 -0.00059 -1.06537 D40 -3.10047 0.00000 -0.00015 -0.00022 -0.00036 -3.10083 D41 -1.00646 0.00000 -0.00016 -0.00019 -0.00035 -1.00682 D42 1.09284 0.00000 -0.00014 -0.00029 -0.00043 1.09241 D43 -1.05099 0.00000 -0.00013 -0.00011 -0.00024 -1.05123 D44 1.04302 0.00000 -0.00015 -0.00008 -0.00023 1.04279 D45 -3.14086 0.00000 -0.00012 -0.00018 -0.00031 -3.14117 D46 1.02287 -0.00000 0.00045 -0.00012 0.00033 1.02320 D47 -1.24853 0.00002 0.00087 -0.00028 0.00060 -1.24794 D48 -3.13210 0.00000 0.00022 0.00015 0.00038 -3.13173 D49 -1.06160 -0.00002 0.00028 -0.00012 0.00017 -1.06144 D50 2.95018 0.00000 0.00070 -0.00028 0.00043 2.95061 D51 1.06661 -0.00002 0.00005 0.00016 0.00021 1.06682 D52 -3.13932 0.00001 0.00044 0.00025 0.00069 -3.13863 D53 0.87247 0.00003 0.00085 0.00009 0.00095 0.87342 D54 -1.01110 0.00001 0.00021 0.00053 0.00073 -1.01037 D55 -1.01394 0.00001 -0.00028 -0.00008 -0.00035 -1.01429 D56 -3.12855 0.00000 -0.00043 -0.00008 -0.00051 -3.12906 D57 1.07009 0.00002 -0.00042 0.00010 -0.00032 1.06977 D58 1.25280 -0.00001 -0.00056 0.00002 -0.00055 1.25225 D59 -0.86181 -0.00002 -0.00072 0.00001 -0.00071 -0.86252 D60 -2.94636 -0.00000 -0.00070 0.00019 -0.00052 -2.94687 D61 -3.10211 -0.00001 0.00005 -0.00052 -0.00047 -3.10258 D62 1.06647 -0.00001 -0.00010 -0.00053 -0.00063 1.06584 D63 -1.01808 0.00000 -0.00009 -0.00035 -0.00044 -1.01852 D64 3.09404 0.00006 0.00248 -0.00101 0.00146 3.09549 D65 -1.04770 -0.00007 -0.00328 -0.00113 -0.00440 -1.05210 D66 -1.01246 0.00006 0.00195 -0.00056 0.00138 -1.01108 D67 1.12899 -0.00007 -0.00381 -0.00068 -0.00448 1.12452 D68 1.05939 0.00006 0.00211 -0.00078 0.00132 1.06071 D69 -3.08234 -0.00007 -0.00365 -0.00090 -0.00454 -3.08688 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005728 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-9.424974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007658 -0.006052 0.004897 2 6 0 -0.006262 -0.006002 1.536359 3 6 0 1.415712 -0.003593 2.115115 4 6 0 2.228551 1.177874 1.537335 5 6 0 2.188830 1.121849 0.030716 6 6 0 0.803699 1.174812 -0.564894 7 1 0 0.847237 1.117517 -1.654321 8 1 0 0.318324 2.116738 -0.292378 9 1 0 2.784178 0.301589 -0.364755 10 8 0 3.042212 2.335942 -0.471883 11 1 0 3.112538 2.363969 -1.445252 12 1 0 2.687955 3.193687 -0.168393 13 1 0 1.785623 2.118086 1.885723 14 1 0 3.260853 1.137885 1.889185 15 1 0 1.909865 -0.930707 1.800393 16 6 0 1.420180 0.040867 3.643599 17 1 0 0.881409 -0.815644 4.054911 18 1 0 2.438852 0.018567 4.037891 19 1 0 0.935870 0.950593 4.009687 20 1 0 -0.545487 0.874840 1.904330 21 1 0 -0.546643 -0.881909 1.904757 22 1 0 0.412427 -0.946200 -0.366338 23 1 0 -1.026959 0.055857 -0.380291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531463 0.000000 3 C 2.545390 1.535244 0.000000 4 C 2.958154 2.529022 1.546092 0.000000 5 C 2.469289 2.890924 2.491798 1.508184 0.000000 6 C 1.541883 2.542759 2.990928 2.539602 1.508690 7 H 2.178591 3.488724 3.973500 3.478267 2.153890 8 H 2.168150 2.820578 3.390588 2.806828 2.143126 9 H 2.832955 3.390487 2.848788 2.166690 1.087963 10 O 3.874785 4.337157 3.848570 2.457666 1.566808 11 H 4.177984 4.922771 4.600085 3.329277 2.138826 12 H 4.187445 4.516968 4.129844 2.680310 2.140393 13 H 3.356386 2.800832 2.165867 1.096156 2.143855 14 H 3.942373 3.479513 2.181413 1.091351 2.145554 15 H 2.784903 2.143907 1.096712 2.148691 2.724439 16 C 3.909102 2.545073 1.529137 2.526380 3.848672 17 H 4.224748 2.790446 2.169727 3.482398 4.653749 18 H 4.717103 3.498121 2.178158 2.764235 4.163796 19 H 4.224187 2.814256 2.174884 2.799143 4.175099 20 H 2.161730 1.096380 2.159254 2.814570 3.323844 21 H 2.160347 1.093134 2.160215 3.475544 3.874260 22 H 1.094607 2.163222 2.837728 3.381415 2.755012 23 H 1.091410 2.172370 3.492453 3.941389 3.412706 6 7 8 9 10 6 C 0.000000 7 H 1.091802 0.000000 8 H 1.094111 1.770052 0.000000 9 H 2.173677 2.465859 3.062751 0.000000 10 O 2.523453 2.775002 2.738584 2.053449 0.000000 11 H 2.742236 2.594020 3.032800 2.351320 0.976309 12 H 2.789891 3.147493 2.605829 2.900354 0.976387 13 H 2.803474 3.796528 2.626232 3.059645 2.680444 14 H 3.472964 4.287470 3.791550 2.450889 2.656650 15 H 3.354311 4.154450 4.024875 2.640236 4.137203 16 C 4.401965 5.436488 4.584239 4.242095 4.983528 17 H 5.030960 6.027737 5.273979 4.939857 5.923971 18 H 5.019587 6.011839 5.258345 4.425228 5.106107 19 H 4.581979 5.667160 4.499891 4.793035 5.142017 20 H 2.829727 3.829174 2.667209 4.069894 4.544535 21 H 3.486072 4.313657 3.816733 4.200681 5.374278 22 H 2.165921 2.471212 3.065276 2.679960 4.207062 23 H 2.153473 2.502575 2.462670 3.819082 4.665332 11 12 13 14 15 11 H 0.000000 12 H 1.580846 0.000000 13 H 3.593961 2.488074 0.000000 14 H 3.555805 2.964483 1.771189 0.000000 15 H 4.778653 4.635965 3.052517 2.472272 0.000000 16 C 5.844424 5.106742 2.745636 2.769386 2.140364 17 H 6.733474 6.097101 3.758957 3.764094 2.480688 18 H 6.001635 5.276008 3.076771 2.558417 2.487437 19 H 6.040850 5.055455 2.568335 3.152325 3.060871 20 H 5.178644 4.486467 2.641985 3.815449 3.049518 21 H 5.928565 5.600987 3.799974 4.310086 2.459208 22 H 4.405891 4.728201 4.043179 4.188595 2.633872 23 H 4.857669 4.867387 4.159113 4.970577 3.788617 16 17 18 19 20 16 C 0.000000 17 H 1.092274 0.000000 18 H 1.092546 1.766869 0.000000 19 H 1.093699 1.767654 1.768735 0.000000 20 H 2.753982 3.085250 3.767170 2.575400 0.000000 21 H 2.782711 2.582032 3.778134 3.160164 1.756750 22 H 4.250819 4.447969 4.943117 4.798063 3.064265 23 H 4.709607 4.906363 5.615475 4.891334 2.474275 21 22 23 21 H 0.000000 22 H 2.466134 0.000000 23 H 2.516257 1.753894 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 -0.017310 1.877829 -0.165823 2 6 0 -1.283114 1.116019 0.237619 3 6 0 -1.310241 -0.308204 -0.334946 4 6 0 -0.025935 -1.071443 0.063080 5 6 0 1.181173 -0.272364 -0.359982 6 6 0 1.259640 1.112009 0.234576 7 1 0 2.147573 1.637789 -0.122020 8 1 0 1.318446 1.044778 1.325035 9 1 0 1.315409 -0.273196 -1.439631 10 8 0 2.431320 -1.116405 0.063829 11 1 0 3.271434 -0.698621 -0.206066 12 1 0 2.466906 -1.275200 1.026559 13 1 0 -0.017218 -1.209688 1.150449 14 1 0 -0.008551 -2.057288 -0.404739 15 1 0 -1.324485 -0.232046 -1.428918 16 6 0 -2.551966 -1.086057 0.102458 17 1 0 -3.460794 -0.569334 -0.213914 18 1 0 -2.565769 -2.088096 -0.332725 19 1 0 -2.585159 -1.189690 1.190729 20 1 0 -1.348680 1.065120 1.330852 21 1 0 -2.165984 1.661926 -0.105116 22 1 0 -0.014341 2.045647 -1.247485 23 1 0 0.007177 2.862407 0.304476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8948754 1.5495905 1.0892689 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 419.3519163070 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= 9.46D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000045 -0.000006 0.000001 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= 6995187. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1502 450. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-12 for 1182 1124. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.930982757 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 0.000009841 0.000039273 -0.000014651 2 6 -0.000019090 0.000017755 0.000002335 3 6 0.000021843 0.000027904 -0.000010489 4 6 -0.000031503 -0.000050563 0.000029243 5 6 0.000065795 0.000026583 -0.000030803 6 6 -0.000017369 -0.000033591 0.000003117 7 1 0.000008793 -0.000001617 -0.000007058 8 1 0.000010279 0.000005073 -0.000010972 9 1 -0.000006683 -0.000027862 0.000004104 10 8 -0.000004718 -0.000051321 0.000044518 11 1 0.000025707 -0.000042828 -0.000030597 12 1 0.000010956 -0.000002294 0.000005403 13 1 0.000012642 0.000009796 0.000006500 14 1 0.000002627 -0.000005597 0.000003754 15 1 -0.000013970 -0.000004164 0.000005389 16 6 -0.000011913 0.000008324 0.000006917 17 1 -0.000020985 0.000017425 -0.000000209 18 1 -0.000012942 0.000002170 0.000008961 19 1 -0.000006044 0.000014721 0.000000819 20 1 -0.000000982 0.000017655 -0.000006799 21 1 -0.000008424 0.000021423 -0.000004448 22 1 -0.000008304 0.000003549 0.000002672 23 1 -0.000005555 0.000008184 -0.000007708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065795 RMS 0.000020299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053694 RMS 0.000008611 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= -9.87D-07 DEPred=-9.42D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00355 0.00369 0.00509 0.00540 0.00670 Eigenvalues --- 0.01813 0.01989 0.02434 0.03296 0.03632 Eigenvalues --- 0.03966 0.04066 0.04282 0.04572 0.04804 Eigenvalues --- 0.04888 0.05473 0.05504 0.05570 0.05669 Eigenvalues --- 0.06046 0.06143 0.07148 0.07473 0.07725 Eigenvalues --- 0.08145 0.08232 0.08578 0.08972 0.11982 Eigenvalues --- 0.13223 0.13999 0.14665 0.15475 0.16000 Eigenvalues --- 0.16003 0.16029 0.16083 0.17314 0.18754 Eigenvalues --- 0.21549 0.27235 0.27533 0.27993 0.29058 Eigenvalues --- 0.29304 0.29450 0.29774 0.33867 0.33872 Eigenvalues --- 0.33953 0.33996 0.34098 0.34115 0.34219 Eigenvalues --- 0.34300 0.34301 0.34320 0.34434 0.34439 Eigenvalues --- 0.34465 0.39899 0.43452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.00887529D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99880 0.06873 -0.12696 0.05342 0.00602 Iteration 1 RMS(Cart)= 0.00024633 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89405 0.00001 0.00004 -0.00001 0.00003 2.89408 R2 2.91374 -0.00004 -0.00018 0.00003 -0.00015 2.91358 R3 2.06851 -0.00000 0.00001 -0.00001 0.00000 2.06851 R4 2.06247 0.00000 -0.00000 0.00002 0.00001 2.06248 R5 2.90119 0.00001 0.00003 0.00001 0.00004 2.90124 R6 2.07186 -0.00000 0.00001 -0.00001 -0.00000 2.07186 R7 2.06572 -0.00001 -0.00001 -0.00001 -0.00002 2.06570 R8 2.92169 -0.00005 -0.00019 -0.00001 -0.00020 2.92149 R9 2.07249 0.00000 0.00001 -0.00000 0.00001 2.07250 R10 2.88965 0.00001 -0.00001 0.00003 0.00002 2.88966 R11 2.85005 0.00002 0.00015 -0.00005 0.00011 2.85016 R12 2.07143 0.00001 0.00005 -0.00001 0.00004 2.07147 R13 2.06235 0.00000 0.00003 -0.00002 0.00001 2.06237 R14 2.85101 0.00002 0.00018 -0.00005 0.00013 2.85114 R15 2.05595 0.00000 0.00000 0.00001 0.00001 2.05596 R16 2.96084 -0.00005 -0.00063 0.00014 -0.00049 2.96035 R17 2.06321 0.00000 0.00005 -0.00003 0.00002 2.06323 R18 2.06757 0.00000 0.00004 -0.00002 0.00002 2.06759 R19 1.84496 0.00003 0.00010 -0.00003 0.00006 1.84502 R20 1.84510 0.00002 0.00007 -0.00003 0.00005 1.84515 R21 2.06410 -0.00000 -0.00001 -0.00000 -0.00001 2.06409 R22 2.06461 0.00000 0.00001 0.00000 0.00001 2.06462 R23 2.06679 0.00000 0.00000 -0.00000 0.00000 2.06679 A1 1.94877 0.00000 0.00001 0.00001 0.00002 1.94879 A2 1.91647 -0.00000 -0.00003 -0.00001 -0.00004 1.91642 A3 1.93240 0.00000 0.00005 -0.00003 0.00002 1.93242 A4 1.90764 -0.00000 -0.00000 -0.00003 -0.00004 1.90761 A5 1.89397 0.00000 -0.00003 0.00010 0.00008 1.89405 A6 1.86236 -0.00000 -0.00001 -0.00003 -0.00004 1.86232 A7 1.95824 0.00000 -0.00000 -0.00000 -0.00000 1.95824 A8 1.91262 0.00000 -0.00001 0.00004 0.00002 1.91264 A9 1.91403 -0.00000 0.00002 -0.00005 -0.00003 1.91399 A10 1.90472 0.00000 0.00000 0.00002 0.00002 1.90474 A11 1.90930 -0.00000 0.00001 -0.00004 -0.00003 1.90927 A12 1.86243 0.00000 -0.00002 0.00004 0.00002 1.86246 A13 1.92545 0.00000 -0.00002 -0.00001 -0.00003 1.92543 A14 1.88370 -0.00000 -0.00002 -0.00000 -0.00002 1.88368 A15 1.96013 0.00000 0.00004 -0.00003 0.00001 1.96014 A16 1.87744 0.00000 0.00000 0.00000 0.00001 1.87745 A17 1.92814 -0.00000 -0.00001 0.00004 0.00002 1.92817 A18 1.88610 0.00000 0.00001 -0.00001 -0.00000 1.88610 A19 1.90825 -0.00000 0.00001 -0.00001 0.00001 1.90825 A20 1.90101 0.00000 0.00004 0.00002 0.00007 1.90108 A21 1.92710 0.00000 0.00002 0.00003 0.00005 1.92715 A22 1.91635 0.00001 0.00006 -0.00002 0.00005 1.91640 A23 1.92369 -0.00000 -0.00000 -0.00006 -0.00006 1.92363 A24 1.88722 -0.00001 -0.00014 0.00002 -0.00011 1.88711 A25 2.00122 0.00000 -0.00016 0.00009 -0.00007 2.00115 A26 1.95704 -0.00000 -0.00003 -0.00006 -0.00008 1.95696 A27 1.85180 -0.00000 0.00009 -0.00003 0.00006 1.85186 A28 1.96640 -0.00000 -0.00010 -0.00001 -0.00011 1.96628 A29 1.92433 -0.00000 0.00009 -0.00005 0.00004 1.92437 A30 1.74119 0.00001 0.00017 0.00005 0.00022 1.74140 A31 1.88635 -0.00000 0.00003 0.00000 0.00003 1.88637 A32 1.92787 0.00000 0.00003 0.00001 0.00004 1.92791 A33 1.91118 -0.00000 0.00001 -0.00001 0.00001 1.91118 A34 1.93422 0.00000 0.00003 -0.00003 0.00000 1.93422 A35 1.91685 0.00000 0.00001 -0.00001 0.00000 1.91685 A36 1.88747 -0.00000 -0.00011 0.00003 -0.00008 1.88739 A37 1.96199 -0.00002 -0.00023 0.00010 -0.00012 1.96186 A38 1.96427 -0.00001 -0.00043 0.00035 -0.00009 1.96419 A39 1.88684 0.00001 -0.00011 0.00018 0.00006 1.88691 A40 1.93068 -0.00001 -0.00003 0.00000 -0.00003 1.93065 A41 1.94214 0.00000 0.00003 -0.00001 0.00002 1.94216 A42 1.93636 0.00000 0.00002 0.00000 0.00003 1.93638 A43 1.88389 0.00000 -0.00000 0.00001 0.00001 1.88389 A44 1.88366 0.00000 -0.00000 -0.00000 -0.00001 1.88365 A45 1.88500 -0.00000 -0.00002 0.00001 -0.00002 1.88498 D1 -0.96682 -0.00000 0.00002 -0.00000 0.00001 -0.96680 D2 1.15190 0.00000 0.00001 0.00005 0.00006 1.15196 D3 -3.09235 0.00000 -0.00001 0.00009 0.00008 -3.09227 D4 1.15196 -0.00000 0.00000 -0.00005 -0.00005 1.15191 D5 -3.01251 -0.00000 -0.00001 0.00000 -0.00000 -3.01251 D6 -0.97357 0.00000 -0.00002 0.00004 0.00002 -0.97355 D7 -3.07922 -0.00001 0.00001 -0.00012 -0.00011 -3.07932 D8 -0.96050 -0.00000 0.00000 -0.00007 -0.00007 -0.96056 D9 1.07844 -0.00000 -0.00002 -0.00003 -0.00004 1.07840 D10 0.95525 -0.00000 0.00004 -0.00009 -0.00005 0.95521 D11 3.07396 -0.00000 0.00011 -0.00012 -0.00000 3.07395 D12 -1.13239 -0.00000 0.00000 -0.00007 -0.00007 -1.13246 D13 -1.16863 -0.00000 0.00007 -0.00005 0.00002 -1.16861 D14 0.95007 0.00000 0.00015 -0.00008 0.00006 0.95014 D15 3.02692 -0.00000 0.00004 -0.00004 -0.00000 3.02691 D16 3.08986 0.00000 0.00009 -0.00005 0.00004 3.08990 D17 -1.07462 0.00000 0.00017 -0.00008 0.00009 -1.07454 D18 1.00222 -0.00000 0.00006 -0.00004 0.00002 1.00224 D19 0.95091 0.00000 0.00003 0.00004 0.00007 0.95098 D20 -1.09578 0.00000 0.00005 0.00004 0.00009 -1.09569 D21 3.11020 0.00000 0.00003 0.00007 0.00009 3.11029 D22 -1.17233 0.00000 0.00005 -0.00002 0.00003 -1.17230 D23 3.06416 0.00000 0.00007 -0.00002 0.00004 3.06421 D24 0.98696 -0.00000 0.00004 0.00001 0.00005 0.98701 D25 3.07914 -0.00000 0.00006 -0.00006 0.00000 3.07914 D26 1.03245 -0.00000 0.00008 -0.00006 0.00002 1.03246 D27 -1.04476 -0.00000 0.00005 -0.00003 0.00002 -1.04473 D28 -0.94820 -0.00000 -0.00015 0.00002 -0.00013 -0.94832 D29 1.14588 0.00000 -0.00004 0.00001 -0.00002 1.14586 D30 -3.06749 0.00000 -0.00017 0.00008 -0.00009 -3.06758 D31 1.10237 -0.00000 -0.00018 0.00002 -0.00016 1.10220 D32 -3.08674 0.00000 -0.00007 0.00001 -0.00006 -3.08680 D33 -1.01693 -0.00000 -0.00020 0.00007 -0.00013 -1.01706 D34 -3.12589 -0.00000 -0.00018 0.00003 -0.00014 -3.12603 D35 -1.03181 0.00000 -0.00007 0.00002 -0.00004 -1.03185 D36 1.03800 -0.00000 -0.00019 0.00008 -0.00011 1.03789 D37 1.02456 -0.00000 -0.00005 -0.00008 -0.00013 1.02443 D38 3.11858 -0.00000 -0.00006 -0.00008 -0.00013 3.11845 D39 -1.06537 0.00000 -0.00005 -0.00007 -0.00012 -1.06550 D40 -3.10083 -0.00000 -0.00006 -0.00007 -0.00014 -3.10097 D41 -1.00682 -0.00000 -0.00007 -0.00007 -0.00014 -1.00695 D42 1.09241 0.00000 -0.00006 -0.00007 -0.00013 1.09228 D43 -1.05123 -0.00000 -0.00006 -0.00005 -0.00011 -1.05134 D44 1.04279 -0.00000 -0.00006 -0.00005 -0.00011 1.04267 D45 -3.14117 0.00000 -0.00006 -0.00005 -0.00011 -3.14127 D46 1.02320 0.00000 0.00011 -0.00006 0.00005 1.02325 D47 -1.24794 0.00000 0.00042 -0.00007 0.00035 -1.24759 D48 -3.13173 -0.00000 0.00019 -0.00009 0.00010 -3.13162 D49 -1.06144 -0.00000 0.00001 -0.00008 -0.00007 -1.06150 D50 2.95061 0.00000 0.00032 -0.00009 0.00024 2.95085 D51 1.06682 -0.00000 0.00009 -0.00010 -0.00001 1.06681 D52 -3.13863 0.00000 0.00014 -0.00006 0.00008 -3.13855 D53 0.87342 0.00000 0.00045 -0.00007 0.00038 0.87380 D54 -1.01037 -0.00000 0.00022 -0.00008 0.00013 -1.01024 D55 -1.01429 0.00000 -0.00005 0.00010 0.00005 -1.01424 D56 -3.12906 -0.00000 -0.00012 0.00010 -0.00002 -3.12908 D57 1.06977 -0.00000 -0.00001 0.00009 0.00007 1.06984 D58 1.25225 -0.00000 -0.00032 0.00008 -0.00024 1.25201 D59 -0.86252 -0.00000 -0.00040 0.00008 -0.00031 -0.86283 D60 -2.94687 -0.00000 -0.00028 0.00007 -0.00022 -2.94709 D61 -3.10258 0.00000 -0.00012 0.00011 -0.00001 -3.10259 D62 1.06584 0.00000 -0.00019 0.00011 -0.00009 1.06576 D63 -1.01852 0.00000 -0.00008 0.00009 0.00001 -1.01851 D64 3.09549 -0.00000 0.00016 -0.00112 -0.00097 3.09453 D65 -1.05210 -0.00000 -0.00049 -0.00055 -0.00104 -1.05313 D66 -1.01108 -0.00000 0.00008 -0.00106 -0.00098 -1.01206 D67 1.12452 -0.00000 -0.00057 -0.00049 -0.00106 1.12346 D68 1.06071 -0.00000 0.00009 -0.00107 -0.00098 1.05973 D69 -3.08688 -0.00000 -0.00056 -0.00050 -0.00106 -3.08794 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-4.908787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5419 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5461 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5291 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5082 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0914 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5087 -DE/DX = 0.0 ! ! R15 R(5,9) 1.088 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5668 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9763 -DE/DX = 0.0 ! ! R20 R(10,12) 0.9764 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0923 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0925 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6563 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.8054 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.7184 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.2998 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5167 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.7051 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.199 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5848 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.6658 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.1324 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.395 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.7095 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.3204 -DE/DX = 0.0 ! ! A14 A(2,3,15) 107.9282 -DE/DX = 0.0 ! ! A15 A(2,3,16) 112.3071 -DE/DX = 0.0 ! ! A16 A(4,3,15) 107.5697 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.4744 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.0658 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3345 -DE/DX = 0.0 ! ! A20 A(3,4,13) 108.9196 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.4146 -DE/DX = 0.0 ! ! A22 A(5,4,13) 109.7987 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.2193 -DE/DX = 0.0 ! ! A24 A(13,4,14) 108.1299 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.6612 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.1303 -DE/DX = 0.0 ! ! A27 A(4,5,10) 106.1001 -DE/DX = 0.0 ! ! A28 A(6,5,9) 112.6662 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.256 -DE/DX = 0.0 ! ! A30 A(9,5,10) 99.7627 -DE/DX = 0.0 ! ! A31 A(1,6,5) 108.0797 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4587 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.5025 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.8225 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.8272 -DE/DX = 0.0 ! ! A36 A(7,6,8) 108.1438 -DE/DX = 0.0 ! ! A37 A(5,10,11) 112.4137 -DE/DX = 0.0 ! ! A38 A(5,10,12) 112.5446 -DE/DX = 0.0 ! ! A39 A(11,10,12) 108.1081 -DE/DX = 0.0 ! ! A40 A(3,16,17) 110.6197 -DE/DX = 0.0 ! ! A41 A(3,16,18) 111.2765 -DE/DX = 0.0 ! ! A42 A(3,16,19) 110.945 -DE/DX = 0.0 ! ! A43 A(17,16,18) 107.9387 -DE/DX = 0.0 ! ! A44 A(17,16,19) 107.9256 -DE/DX = 0.0 ! ! A45 A(18,16,19) 108.0023 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.3946 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.9991 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.1784 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.0024 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.604 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.7815 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.426 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.0324 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.7901 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.732 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.1247 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.8809 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -66.9574 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.4352 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 173.4296 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 177.0359 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.5714 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 57.4229 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.4832 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -62.7837 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 178.2013 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -67.1695 -DE/DX = 0.0 ! ! D23 D(20,2,3,15) 175.5636 -DE/DX = 0.0 ! ! D24 D(20,2,3,16) 56.5486 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.4217 -DE/DX = 0.0 ! ! D26 D(21,2,3,15) 59.1548 -DE/DX = 0.0 ! ! D27 D(21,2,3,16) -59.8603 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.3276 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 65.6544 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -175.7544 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 63.1609 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -176.8571 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -58.2658 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -179.1003 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -59.1183 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 59.473 -DE/DX = 0.0 ! ! D37 D(2,3,16,17) 58.7032 -DE/DX = 0.0 ! ! D38 D(2,3,16,18) 178.6817 -DE/DX = 0.0 ! ! D39 D(2,3,16,19) -61.0415 -DE/DX = 0.0 ! ! D40 D(4,3,16,17) -177.6647 -DE/DX = 0.0 ! ! D41 D(4,3,16,18) -57.6863 -DE/DX = 0.0 ! ! D42 D(4,3,16,19) 62.5906 -DE/DX = 0.0 ! ! D43 D(15,3,16,17) -60.2311 -DE/DX = 0.0 ! ! D44 D(15,3,16,18) 59.7474 -DE/DX = 0.0 ! ! D45 D(15,3,16,19) -179.9758 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 58.6249 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -71.5017 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) -179.4348 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -60.8158 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 169.0577 -DE/DX = 0.0 ! ! D51 D(13,4,5,10) 61.1245 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) -179.8303 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 50.0431 -DE/DX = 0.0 ! ! D54 D(14,4,5,10) -57.89 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -58.1146 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -179.2817 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 61.2933 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 71.7486 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -49.4185 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.8434 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -177.7647 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 61.0682 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -58.3567 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 177.3588 -DE/DX = 0.0 ! ! D65 D(4,5,10,12) -60.2807 -DE/DX = 0.0 ! ! D66 D(6,5,10,11) -57.9306 -DE/DX = 0.0 ! ! D67 D(6,5,10,12) 64.43 -DE/DX = 0.0 ! ! D68 D(9,5,10,11) 60.7743 -DE/DX = 0.0 ! ! D69 D(9,5,10,12) -176.8652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007658 -0.006052 0.004897 2 6 0 -0.006262 -0.006002 1.536359 3 6 0 1.415712 -0.003593 2.115115 4 6 0 2.228551 1.177874 1.537335 5 6 0 2.188830 1.121849 0.030716 6 6 0 0.803699 1.174812 -0.564894 7 1 0 0.847237 1.117517 -1.654321 8 1 0 0.318324 2.116738 -0.292378 9 1 0 2.784178 0.301589 -0.364755 10 8 0 3.042212 2.335942 -0.471883 11 1 0 3.112538 2.363969 -1.445252 12 1 0 2.687955 3.193687 -0.168393 13 1 0 1.785623 2.118086 1.885723 14 1 0 3.260853 1.137885 1.889185 15 1 0 1.909865 -0.930707 1.800393 16 6 0 1.420180 0.040867 3.643599 17 1 0 0.881409 -0.815644 4.054911 18 1 0 2.438852 0.018567 4.037891 19 1 0 0.935870 0.950593 4.009687 20 1 0 -0.545487 0.874840 1.904330 21 1 0 -0.546643 -0.881909 1.904757 22 1 0 0.412427 -0.946200 -0.366338 23 1 0 -1.026959 0.055857 -0.380291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531463 0.000000 3 C 2.545390 1.535244 0.000000 4 C 2.958154 2.529022 1.546092 0.000000 5 C 2.469289 2.890924 2.491798 1.508184 0.000000 6 C 1.541883 2.542759 2.990928 2.539602 1.508690 7 H 2.178591 3.488724 3.973500 3.478267 2.153890 8 H 2.168150 2.820578 3.390588 2.806828 2.143126 9 H 2.832955 3.390487 2.848788 2.166690 1.087963 10 O 3.874785 4.337157 3.848570 2.457666 1.566808 11 H 4.177984 4.922771 4.600085 3.329277 2.138826 12 H 4.187445 4.516968 4.129844 2.680310 2.140393 13 H 3.356386 2.800832 2.165867 1.096156 2.143855 14 H 3.942373 3.479513 2.181413 1.091351 2.145554 15 H 2.784903 2.143907 1.096712 2.148691 2.724439 16 C 3.909102 2.545073 1.529137 2.526380 3.848672 17 H 4.224748 2.790446 2.169727 3.482398 4.653749 18 H 4.717103 3.498121 2.178158 2.764235 4.163796 19 H 4.224187 2.814256 2.174884 2.799143 4.175099 20 H 2.161730 1.096380 2.159254 2.814570 3.323844 21 H 2.160347 1.093134 2.160215 3.475544 3.874260 22 H 1.094607 2.163222 2.837728 3.381415 2.755012 23 H 1.091410 2.172370 3.492453 3.941389 3.412706 6 7 8 9 10 6 C 0.000000 7 H 1.091802 0.000000 8 H 1.094111 1.770052 0.000000 9 H 2.173677 2.465859 3.062751 0.000000 10 O 2.523453 2.775002 2.738584 2.053449 0.000000 11 H 2.742236 2.594020 3.032800 2.351320 0.976309 12 H 2.789891 3.147493 2.605829 2.900354 0.976387 13 H 2.803474 3.796528 2.626232 3.059645 2.680444 14 H 3.472964 4.287470 3.791550 2.450889 2.656650 15 H 3.354311 4.154450 4.024875 2.640236 4.137203 16 C 4.401965 5.436488 4.584239 4.242095 4.983528 17 H 5.030960 6.027737 5.273979 4.939857 5.923971 18 H 5.019587 6.011839 5.258345 4.425228 5.106107 19 H 4.581979 5.667160 4.499891 4.793035 5.142017 20 H 2.829727 3.829174 2.667209 4.069894 4.544535 21 H 3.486072 4.313657 3.816733 4.200681 5.374278 22 H 2.165921 2.471212 3.065276 2.679960 4.207062 23 H 2.153473 2.502575 2.462670 3.819082 4.665332 11 12 13 14 15 11 H 0.000000 12 H 1.580846 0.000000 13 H 3.593961 2.488074 0.000000 14 H 3.555805 2.964483 1.771189 0.000000 15 H 4.778653 4.635965 3.052517 2.472272 0.000000 16 C 5.844424 5.106742 2.745636 2.769386 2.140364 17 H 6.733474 6.097101 3.758957 3.764094 2.480688 18 H 6.001635 5.276008 3.076771 2.558417 2.487437 19 H 6.040850 5.055455 2.568335 3.152325 3.060871 20 H 5.178644 4.486467 2.641985 3.815449 3.049518 21 H 5.928565 5.600987 3.799974 4.310086 2.459208 22 H 4.405891 4.728201 4.043179 4.188595 2.633872 23 H 4.857669 4.867387 4.159113 4.970577 3.788617 16 17 18 19 20 16 C 0.000000 17 H 1.092274 0.000000 18 H 1.092546 1.766869 0.000000 19 H 1.093699 1.767654 1.768735 0.000000 20 H 2.753982 3.085250 3.767170 2.575400 0.000000 21 H 2.782711 2.582032 3.778134 3.160164 1.756750 22 H 4.250819 4.447969 4.943117 4.798063 3.064265 23 H 4.709607 4.906363 5.615475 4.891334 2.474275 21 22 23 21 H 0.000000 22 H 2.466134 0.000000 23 H 2.516257 1.753894 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 -0.017310 1.877829 -0.165823 2 6 0 -1.283114 1.116019 0.237619 3 6 0 -1.310241 -0.308204 -0.334946 4 6 0 -0.025935 -1.071443 0.063080 5 6 0 1.181173 -0.272364 -0.359982 6 6 0 1.259640 1.112009 0.234576 7 1 0 2.147573 1.637789 -0.122020 8 1 0 1.318446 1.044778 1.325035 9 1 0 1.315409 -0.273196 -1.439631 10 8 0 2.431320 -1.116405 0.063829 11 1 0 3.271434 -0.698621 -0.206066 12 1 0 2.466906 -1.275200 1.026559 13 1 0 -0.017218 -1.209688 1.150449 14 1 0 -0.008551 -2.057288 -0.404739 15 1 0 -1.324485 -0.232046 -1.428918 16 6 0 -2.551966 -1.086057 0.102458 17 1 0 -3.460794 -0.569334 -0.213914 18 1 0 -2.565769 -2.088096 -0.332725 19 1 0 -2.585159 -1.189690 1.190729 20 1 0 -1.348680 1.065120 1.330852 21 1 0 -2.165984 1.661926 -0.105116 22 1 0 -0.014341 2.045647 -1.247485 23 1 0 0.007177 2.862407 0.304476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8948754 1.5495905 1.0892689 ********************************************************************** 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 -- -19.28500 -10.28554 -10.19570 -10.19422 -10.19016 Alpha occ. eigenvalues -- -10.18269 -10.17255 -10.16320 -1.17427 -0.87293 Alpha occ. eigenvalues -- -0.79423 -0.77686 -0.70037 -0.67896 -0.65451 Alpha occ. eigenvalues -- -0.62259 -0.57664 -0.55208 -0.50414 -0.49296 Alpha occ. eigenvalues -- -0.47561 -0.46073 -0.43583 -0.41418 -0.40676 Alpha occ. eigenvalues -- -0.39573 -0.38721 -0.36951 -0.35801 -0.33933 Alpha occ. eigenvalues -- -0.33653 -0.32591 Alpha virt. eigenvalues -- -0.03355 -0.00151 0.00848 0.01373 0.02458 Alpha virt. eigenvalues -- 0.03605 0.04643 0.04794 0.05357 0.05718 Alpha virt. eigenvalues -- 0.06580 0.07199 0.08187 0.08499 0.08689 Alpha virt. eigenvalues -- 0.09327 0.09588 0.11289 0.11629 0.12061 Alpha virt. eigenvalues -- 0.13067 0.13235 0.13705 0.14923 0.15542 Alpha virt. eigenvalues -- 0.15877 0.16557 0.17434 0.17654 0.17878 Alpha virt. eigenvalues -- 0.18463 0.19315 0.19626 0.20485 0.20576 Alpha virt. eigenvalues -- 0.21464 0.21873 0.22175 0.22493 0.24399 Alpha virt. eigenvalues -- 0.25256 0.25431 0.26315 0.26615 0.27141 Alpha virt. eigenvalues -- 0.27781 0.28013 0.28658 0.29335 0.30732 Alpha virt. eigenvalues -- 0.31581 0.32295 0.33324 0.35427 0.36464 Alpha virt. eigenvalues -- 0.37700 0.39152 0.41070 0.42200 0.44682 Alpha virt. eigenvalues -- 0.46369 0.46554 0.47740 0.48466 0.49949 Alpha virt. eigenvalues -- 0.51456 0.52610 0.53312 0.54817 0.55456 Alpha virt. eigenvalues -- 0.56458 0.57312 0.57933 0.59321 0.61165 Alpha virt. eigenvalues -- 0.61769 0.63364 0.63941 0.64098 0.64721 Alpha virt. eigenvalues -- 0.66002 0.66547 0.67705 0.68605 0.69794 Alpha virt. eigenvalues -- 0.70071 0.72858 0.73314 0.73666 0.74251 Alpha virt. eigenvalues -- 0.74997 0.76682 0.80966 0.82312 0.84029 Alpha virt. eigenvalues -- 0.84871 0.86045 0.88370 0.89943 0.91241 Alpha virt. eigenvalues -- 0.92742 0.93105 0.94261 0.96576 0.98800 Alpha virt. eigenvalues -- 1.00826 1.01830 1.03235 1.05992 1.07141 Alpha virt. eigenvalues -- 1.10218 1.11687 1.14376 1.18884 1.20173 Alpha virt. eigenvalues -- 1.21159 1.21380 1.24514 1.25581 1.26593 Alpha virt. eigenvalues -- 1.27593 1.29041 1.29418 1.30334 1.32511 Alpha virt. eigenvalues -- 1.33773 1.34881 1.36120 1.37360 1.37960 Alpha virt. eigenvalues -- 1.39094 1.43004 1.43925 1.44942 1.47584 Alpha virt. eigenvalues -- 1.49562 1.51726 1.55187 1.56108 1.56967 Alpha virt. eigenvalues -- 1.63331 1.66819 1.71258 1.73946 1.75245 Alpha virt. eigenvalues -- 1.77140 1.79803 1.80403 1.82625 1.84454 Alpha virt. eigenvalues -- 1.88950 1.94622 1.95742 1.97277 1.99423 Alpha virt. eigenvalues -- 2.02338 2.03748 2.06461 2.07668 2.12073 Alpha virt. eigenvalues -- 2.14773 2.16950 2.20166 2.21311 2.22716 Alpha virt. eigenvalues -- 2.25670 2.26818 2.27517 2.28588 2.30965 Alpha virt. eigenvalues -- 2.33021 2.34504 2.35332 2.35905 2.38848 Alpha virt. eigenvalues -- 2.40085 2.40664 2.41974 2.43771 2.46367 Alpha virt. eigenvalues -- 2.48397 2.51737 2.53867 2.58037 2.59597 Alpha virt. eigenvalues -- 2.62816 2.66179 2.68675 2.69848 2.71285 Alpha virt. eigenvalues -- 2.72900 2.74831 2.76526 2.81330 2.84180 Alpha virt. eigenvalues -- 2.85172 2.85898 2.86596 2.87984 2.90977 Alpha virt. eigenvalues -- 2.95019 2.97323 2.98414 3.02509 3.04362 Alpha virt. eigenvalues -- 3.14483 3.21068 3.24395 3.27532 3.28711 Alpha virt. eigenvalues -- 3.28927 3.32409 3.34735 3.35331 3.38632 Alpha virt. eigenvalues -- 3.42866 3.43320 3.46069 3.47200 3.48820 Alpha virt. eigenvalues -- 3.50595 3.53265 3.54231 3.55765 3.57842 Alpha virt. eigenvalues -- 3.58892 3.61387 3.62030 3.62568 3.65079 Alpha virt. eigenvalues -- 3.68120 3.68555 3.69170 3.70116 3.73459 Alpha virt. eigenvalues -- 3.74922 3.78377 3.80337 3.82080 3.87174 Alpha virt. eigenvalues -- 3.89857 3.93518 3.98781 4.07574 4.16740 Alpha virt. eigenvalues -- 4.22592 4.24161 4.24949 4.26694 4.27701 Alpha virt. eigenvalues -- 4.28882 4.36632 4.38637 4.42945 4.46753 Alpha virt. eigenvalues -- 4.52843 4.55917 4.57139 5.06391 5.47866 Alpha virt. eigenvalues -- 5.71744 6.84678 6.93755 6.94999 7.14294 Alpha virt. eigenvalues -- 7.18902 23.79252 23.88196 23.93509 23.96179 Alpha virt. eigenvalues -- 24.00702 24.03709 24.10859 49.83840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475775 0.017824 0.054246 0.118704 0.006706 -0.007536 2 C 0.017824 5.470293 0.075778 -0.100061 0.086246 -0.015497 3 C 0.054246 0.075778 5.181539 -0.093780 0.150593 0.049379 4 C 0.118704 -0.100061 -0.093780 6.005556 -0.320914 0.019763 5 C 0.006706 0.086246 0.150593 -0.320914 5.648080 -0.072941 6 C -0.007536 -0.015497 0.049379 0.019763 -0.072941 5.558108 7 H -0.009741 0.008690 -0.002043 0.005853 -0.054849 0.422891 8 H -0.086513 -0.004000 0.006092 -0.032068 -0.006612 0.484419 9 H -0.023434 0.013549 -0.009488 -0.076236 0.533185 -0.056598 10 O 0.014718 0.016029 -0.029979 -0.038706 0.142901 -0.076178 11 H 0.000157 -0.002572 0.003411 -0.009451 0.014325 0.005257 12 H 0.001458 0.001543 -0.002100 -0.020894 0.063667 -0.021101 13 H 0.002735 -0.018542 -0.066803 0.493923 -0.018459 -0.030193 14 H -0.001966 0.008230 -0.016377 0.414760 -0.033851 0.007330 15 H -0.029257 -0.050514 0.436105 -0.036002 -0.012426 0.011240 16 C -0.064260 -0.048910 0.098783 0.057568 -0.146234 0.035951 17 H 0.002184 -0.017881 -0.041337 0.025556 0.002368 -0.000656 18 H -0.001452 0.028380 -0.038264 -0.023517 0.004526 0.000157 19 H -0.005499 -0.026641 -0.015398 -0.021327 -0.007380 0.001548 20 H -0.071219 0.477824 -0.054601 -0.020668 0.018003 -0.000004 21 H -0.011309 0.407314 -0.043312 0.015907 -0.007253 0.008769 22 H 0.455647 -0.068439 -0.005126 0.003653 0.007476 -0.045944 23 H 0.428755 -0.030194 0.000373 -0.000104 -0.002039 -0.034964 7 8 9 10 11 12 1 C -0.009741 -0.086513 -0.023434 0.014718 0.000157 0.001458 2 C 0.008690 -0.004000 0.013549 0.016029 -0.002572 0.001543 3 C -0.002043 0.006092 -0.009488 -0.029979 0.003411 -0.002100 4 C 0.005853 -0.032068 -0.076236 -0.038706 -0.009451 -0.020894 5 C -0.054849 -0.006612 0.533185 0.142901 0.014325 0.063667 6 C 0.422891 0.484419 -0.056598 -0.076178 0.005257 -0.021101 7 H 0.541115 -0.037570 -0.006771 -0.002490 0.003417 -0.000461 8 H -0.037570 0.522586 0.004682 -0.003002 -0.000910 0.001268 9 H -0.006771 0.004682 0.479869 -0.032511 -0.001952 0.001736 10 O -0.002490 -0.003002 -0.032511 7.517880 0.330429 0.324589 11 H 0.003417 -0.000910 -0.001952 0.330429 0.316259 -0.024285 12 H -0.000461 0.001268 0.001736 0.324589 -0.024285 0.310443 13 H -0.000106 0.000284 0.004729 -0.006117 0.000022 0.003449 14 H -0.000192 -0.000141 -0.007298 0.004481 -0.000122 -0.000510 15 H -0.000062 -0.000383 -0.000176 -0.000247 0.000039 0.000052 16 C -0.000138 0.001319 -0.001742 0.002369 -0.000116 -0.000846 17 H -0.000002 0.000007 -0.000010 0.000027 -0.000000 0.000000 18 H -0.000003 0.000006 0.000030 0.000002 0.000001 0.000005 19 H -0.000003 -0.000039 -0.000002 0.000040 0.000001 -0.000001 20 H -0.000080 -0.000166 -0.000381 -0.000306 0.000009 -0.000006 21 H -0.000250 0.000117 0.000072 0.000158 -0.000005 -0.000001 22 H -0.006995 0.005798 -0.000492 -0.000097 -0.000033 -0.000003 23 H -0.004428 -0.005660 0.000009 -0.000689 0.000030 0.000039 13 14 15 16 17 18 1 C 0.002735 -0.001966 -0.029257 -0.064260 0.002184 -0.001452 2 C -0.018542 0.008230 -0.050514 -0.048910 -0.017881 0.028380 3 C -0.066803 -0.016377 0.436105 0.098783 -0.041337 -0.038264 4 C 0.493923 0.414760 -0.036002 0.057568 0.025556 -0.023517 5 C -0.018459 -0.033851 -0.012426 -0.146234 0.002368 0.004526 6 C -0.030193 0.007330 0.011240 0.035951 -0.000656 0.000157 7 H -0.000106 -0.000192 -0.000062 -0.000138 -0.000002 -0.000003 8 H 0.000284 -0.000141 -0.000383 0.001319 0.000007 0.000006 9 H 0.004729 -0.007298 -0.000176 -0.001742 -0.000010 0.000030 10 O -0.006117 0.004481 -0.000247 0.002369 0.000027 0.000002 11 H 0.000022 -0.000122 0.000039 -0.000116 -0.000000 0.000001 12 H 0.003449 -0.000510 0.000052 -0.000846 0.000000 0.000005 13 H 0.515176 -0.038832 0.006362 -0.002478 -0.000211 -0.000140 14 H -0.038832 0.534696 -0.007834 -0.012046 -0.000151 0.003911 15 H 0.006362 -0.007834 0.595609 -0.005138 -0.006777 -0.006956 16 C -0.002478 -0.012046 -0.005138 5.447030 0.403896 0.403938 17 H -0.000211 -0.000151 -0.006777 0.403896 0.553828 -0.024690 18 H -0.000140 0.003911 -0.006956 0.403938 -0.024690 0.556210 19 H 0.003349 -0.000439 0.007359 0.445069 -0.030905 -0.031742 20 H 0.000882 -0.000141 0.007313 -0.004622 -0.000312 -0.000338 21 H 0.000094 -0.000236 -0.007359 -0.011540 0.003985 -0.000137 22 H -0.000295 -0.000081 0.000659 0.000751 0.000012 -0.000007 23 H -0.000041 0.000111 -0.000038 -0.001592 -0.000009 0.000015 19 20 21 22 23 1 C -0.005499 -0.071219 -0.011309 0.455647 0.428755 2 C -0.026641 0.477824 0.407314 -0.068439 -0.030194 3 C -0.015398 -0.054601 -0.043312 -0.005126 0.000373 4 C -0.021327 -0.020668 0.015907 0.003653 -0.000104 5 C -0.007380 0.018003 -0.007253 0.007476 -0.002039 6 C 0.001548 -0.000004 0.008769 -0.045944 -0.034964 7 H -0.000003 -0.000080 -0.000250 -0.006995 -0.004428 8 H -0.000039 -0.000166 0.000117 0.005798 -0.005660 9 H -0.000002 -0.000381 0.000072 -0.000492 0.000009 10 O 0.000040 -0.000306 0.000158 -0.000097 -0.000689 11 H 0.000001 0.000009 -0.000005 -0.000033 0.000030 12 H -0.000001 -0.000006 -0.000001 -0.000003 0.000039 13 H 0.003349 0.000882 0.000094 -0.000295 -0.000041 14 H -0.000439 -0.000141 -0.000236 -0.000081 0.000111 15 H 0.007359 0.007313 -0.007359 0.000659 -0.000038 16 C 0.445069 -0.004622 -0.011540 0.000751 -0.001592 17 H -0.030905 -0.000312 0.003985 0.000012 -0.000009 18 H -0.031742 -0.000338 -0.000137 -0.000007 0.000015 19 H 0.542657 0.003939 -0.000172 0.000003 0.000020 20 H 0.003939 0.563146 -0.037330 0.006464 -0.006276 21 H -0.000172 -0.037330 0.574983 -0.006895 -0.004212 22 H 0.000003 0.006464 -0.006895 0.551907 -0.034010 23 H 0.000020 -0.006276 -0.004212 -0.034010 0.564458 Mulliken charges: 1 1 C -0.266724 2 C -0.228449 3 C 0.362309 4 C -0.367514 5 C 0.004881 6 C -0.243198 7 H 0.144218 8 H 0.150486 9 H 0.179232 10 O -0.163302 11 H 0.366091 12 H 0.361957 13 H 0.151208 14 H 0.146699 15 H 0.098431 16 C -0.597012 17 H 0.131079 18 H 0.130067 19 H 0.135565 20 H 0.118870 21 H 0.118612 22 H 0.136047 23 H 0.130446 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000231 2 C 0.009033 3 C 0.460740 4 C -0.069607 5 C 0.184113 6 C 0.051506 10 O 0.564747 16 C -0.200300 Electronic spatial extent (au): = 1133.0413 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.9635 Y= -1.8838 Z= 0.7919 Tot= 9.1935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7709 YY= -45.5311 ZZ= -45.5727 XY= -5.9150 XZ= 2.8541 YZ= -2.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.8540 YY= -7.9062 ZZ= -7.9478 XY= -5.9150 XZ= 2.8541 YZ= -2.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.6404 YYY= -5.2729 ZZZ= 2.6034 XYY= 12.3528 XXY= -19.1550 XXZ= 4.1825 XZZ= 14.6693 YZZ= -5.6502 YYZ= 3.2747 XYZ= -5.5656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.8380 YYYY= -482.1985 ZZZZ= -109.7890 XXXY= -82.5325 XXXZ= 17.7545 YYYX= -19.1668 YYYZ= -0.6369 ZZZX= 6.7244 ZZZY= -5.7467 XXYY= -208.8360 XXZZ= -144.6106 YYZZ= -97.6207 XXYZ= -15.5374 YYXZ= 11.7151 ZZXY= -14.4053 N-N= 4.193519163070D+02 E-N=-1.642455472526D+03 KE= 3.492507681908D+02 B after Tr= 0.019844 0.004515 -0.010536 Rot= 0.999999 -0.000691 0.001146 -0.000438 Ang= -0.16 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 H,5,B8,6,A7,1,D6,0 O,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,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=1.53146269 B2=1.53524442 B3=1.54609234 B4=1.508184 B5=1.54188289 B6=1.09180153 B7=1.09411078 B8=1.08796297 B9=1.56680802 B10=0.97630885 B11=0.97638684 B12=1.09615619 B13=1.09135052 B14=1.09671236 B15=1.52913681 B16=1.0922738 B17=1.09254563 B18=1.09369852 B19=1.09637992 B20=1.09313398 B21=1.09460706 B22=1.09141002 A1=112.19897004 A2=110.32035477 A3=109.33454014 A4=111.65625313 A5=110.45866037 A6=109.50246743 A7=112.66621258 A8=110.25595235 A9=112.41365321 A10=112.54455233 A11=108.91958911 A12=110.41459384 A13=107.9282024 A14=112.30710997 A15=110.61970535 A16=111.27650207 A17=110.94502831 A18=109.58480118 A19=109.66582498 A20=109.80541719 A21=110.7184283 D1=54.48322422 D2=-54.32759896 D3=-55.39455431 D4=176.1247237 D5=-64.88092208 D6=71.74861254 D7=-177.7646712 D8=-57.93058254 D9=64.42997808 D10=65.65435399 D11=-175.75435047 D12=-62.78367084 D13=178.20130096 D14=58.70321745 D15=178.68166543 D16=-61.04146773 D17=65.99906145 D18=-177.17844607 D19=66.0024257 D20=-176.42604591 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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,-0.0076579781,-0.0060523064,0.0048967897\C,-0.006 2622163,-0.0060019274,1.5363588392\C,1.41571192,-0.0035932117,2.115115 4352\C,2.2285508556,1.1778737745,1.537335079\C,2.1888299071,1.12184921 67,0.0307155233\C,0.803698722,1.1748124915,-0.5648939509\H,0.847236599 6,1.1175166527,-1.6543214271\H,0.3183236701,2.1167383582,-0.2923776755 \H,2.7841777669,0.301588718,-0.3647551668\O,3.0422119316,2.3359418996, -0.4718831603\H,3.1125376133,2.3639687428,-1.4452524496\H,2.6879550931 ,3.1936871958,-0.1683928704\H,1.7856234922,2.1180863938,1.8857227456\H ,3.2608533885,1.1378850709,1.8891849504\H,1.9098646581,-0.9307074558,1 .8003929505\C,1.4201797682,0.0408670028,3.6435992277\H,0.8814089045,-0 .8156435091,4.0549114507\H,2.4388518889,0.0185666558,4.0378906788\H,0. 9358701326,0.9505925611,4.0096866979\H,-0.5454874846,0.8748399332,1.90 43298281\H,-0.5466430327,-0.8819091747,1.9047566635\H,0.4124267725,-0. 9462004088,-0.366337591\H,-1.0269585084,0.0558573245,-0.3802907646\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-350.9309828\RMSD=2.720e-09\RMSF=2 .030e-05\Dipole=1.5494379,2.145507,-2.4654846\Quadrupole=-3.8188446,1. 7619157,2.0569289,5.492756,-5.8252134,-7.4357211\PG=C01 [X(C7H15O1)]\\ @ The archive entry for this job was punched. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 1 hours 49 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 11.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 05:57:17 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-13362/566849/Gau-3459.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,-0.0076579781,-0.0060523064,0.0048967897 C,0,-0.0062622163,-0.0060019274,1.5363588392 C,0,1.41571192,-0.0035932117,2.1151154352 C,0,2.2285508556,1.1778737745,1.537335079 C,0,2.1888299071,1.1218492167,0.0307155233 C,0,0.803698722,1.1748124915,-0.5648939509 H,0,0.8472365996,1.1175166527,-1.6543214271 H,0,0.3183236701,2.1167383582,-0.2923776755 H,0,2.7841777669,0.301588718,-0.3647551668 O,0,3.0422119316,2.3359418996,-0.4718831603 H,0,3.1125376133,2.3639687428,-1.4452524496 H,0,2.6879550931,3.1936871958,-0.1683928704 H,0,1.7856234922,2.1180863938,1.8857227456 H,0,3.2608533885,1.1378850709,1.8891849504 H,0,1.9098646581,-0.9307074558,1.8003929505 C,0,1.4201797682,0.0408670028,3.6435992277 H,0,0.8814089045,-0.8156435091,4.0549114507 H,0,2.4388518889,0.0185666558,4.0378906788 H,0,0.9358701326,0.9505925611,4.0096866979 H,0,-0.5454874846,0.8748399332,1.9043298281 H,0,-0.5466430327,-0.8819091747,1.9047566635 H,0,0.4124267725,-0.9462004088,-0.366337591 H,0,-1.0269585084,0.0558573245,-0.3802907646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5419 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5352 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0931 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5461 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0967 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5291 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5082 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5087 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.088 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5668 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9763 calculate D2E/DX2 analytically ! ! R20 R(10,12) 0.9764 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0923 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0925 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.6563 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.8054 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.7184 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.2998 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.5167 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.7051 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.199 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.5848 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.6658 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.1324 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.395 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.7095 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.3204 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 107.9282 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 112.3071 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 107.5697 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 110.4744 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 108.0658 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.3345 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 108.9196 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 110.4146 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 109.7987 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 110.2193 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 108.1299 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.6612 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 112.1303 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 106.1001 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 112.6662 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.256 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 99.7627 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 108.0797 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.4587 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.5025 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.8225 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.8272 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 108.1438 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 112.4137 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 112.5446 calculate D2E/DX2 analytically ! ! A39 A(11,10,12) 108.1081 calculate D2E/DX2 analytically ! ! A40 A(3,16,17) 110.6197 calculate D2E/DX2 analytically ! ! A41 A(3,16,18) 111.2765 calculate D2E/DX2 analytically ! ! A42 A(3,16,19) 110.945 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 107.9387 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 107.9256 calculate D2E/DX2 analytically ! ! A45 A(18,16,19) 108.0023 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.3946 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.9991 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.1784 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 66.0024 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -172.604 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -55.7815 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -176.426 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -55.0324 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 61.7901 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.732 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.1247 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.8809 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -66.9574 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 54.4352 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 173.4296 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 177.0359 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -61.5714 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 57.4229 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.4832 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -62.7837 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 178.2013 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -67.1695 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,15) 175.5636 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,16) 56.5486 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 176.4217 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,15) 59.1548 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,16) -59.8603 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.3276 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 65.6544 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -175.7544 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 63.1609 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) -176.8571 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -58.2658 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) -179.1003 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,13) -59.1183 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,14) 59.473 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,17) 58.7032 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,18) 178.6817 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,19) -61.0415 calculate D2E/DX2 analytically ! ! D40 D(4,3,16,17) -177.6647 calculate D2E/DX2 analytically ! ! D41 D(4,3,16,18) -57.6863 calculate D2E/DX2 analytically ! ! D42 D(4,3,16,19) 62.5906 calculate D2E/DX2 analytically ! ! D43 D(15,3,16,17) -60.2311 calculate D2E/DX2 analytically ! ! D44 D(15,3,16,18) 59.7474 calculate D2E/DX2 analytically ! ! D45 D(15,3,16,19) -179.9758 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 58.6249 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -71.5017 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) -179.4348 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -60.8158 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,9) 169.0577 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,10) 61.1245 calculate D2E/DX2 analytically ! ! D52 D(14,4,5,6) -179.8303 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,9) 50.0431 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,10) -57.89 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -58.1146 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -179.2817 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 61.2933 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 71.7486 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -49.4185 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -168.8434 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -177.7647 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 61.0682 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) -58.3567 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) 177.3588 calculate D2E/DX2 analytically ! ! D65 D(4,5,10,12) -60.2807 calculate D2E/DX2 analytically ! ! D66 D(6,5,10,11) -57.9306 calculate D2E/DX2 analytically ! ! D67 D(6,5,10,12) 64.43 calculate D2E/DX2 analytically ! ! D68 D(9,5,10,11) 60.7743 calculate D2E/DX2 analytically ! ! D69 D(9,5,10,12) -176.8652 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 -0.007658 -0.006052 0.004897 2 6 0 -0.006262 -0.006002 1.536359 3 6 0 1.415712 -0.003593 2.115115 4 6 0 2.228551 1.177874 1.537335 5 6 0 2.188830 1.121849 0.030716 6 6 0 0.803699 1.174812 -0.564894 7 1 0 0.847237 1.117517 -1.654321 8 1 0 0.318324 2.116738 -0.292378 9 1 0 2.784178 0.301589 -0.364755 10 8 0 3.042212 2.335942 -0.471883 11 1 0 3.112538 2.363969 -1.445252 12 1 0 2.687955 3.193687 -0.168393 13 1 0 1.785623 2.118086 1.885723 14 1 0 3.260853 1.137885 1.889185 15 1 0 1.909865 -0.930707 1.800393 16 6 0 1.420180 0.040867 3.643599 17 1 0 0.881409 -0.815644 4.054911 18 1 0 2.438852 0.018567 4.037891 19 1 0 0.935870 0.950593 4.009687 20 1 0 -0.545487 0.874840 1.904330 21 1 0 -0.546643 -0.881909 1.904757 22 1 0 0.412427 -0.946200 -0.366338 23 1 0 -1.026959 0.055857 -0.380291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531463 0.000000 3 C 2.545390 1.535244 0.000000 4 C 2.958154 2.529022 1.546092 0.000000 5 C 2.469289 2.890924 2.491798 1.508184 0.000000 6 C 1.541883 2.542759 2.990928 2.539602 1.508690 7 H 2.178591 3.488724 3.973500 3.478267 2.153890 8 H 2.168150 2.820578 3.390588 2.806828 2.143126 9 H 2.832955 3.390487 2.848788 2.166690 1.087963 10 O 3.874785 4.337157 3.848570 2.457666 1.566808 11 H 4.177984 4.922771 4.600085 3.329277 2.138826 12 H 4.187445 4.516968 4.129844 2.680310 2.140393 13 H 3.356386 2.800832 2.165867 1.096156 2.143855 14 H 3.942373 3.479513 2.181413 1.091351 2.145554 15 H 2.784903 2.143907 1.096712 2.148691 2.724439 16 C 3.909102 2.545073 1.529137 2.526380 3.848672 17 H 4.224748 2.790446 2.169727 3.482398 4.653749 18 H 4.717103 3.498121 2.178158 2.764235 4.163796 19 H 4.224187 2.814256 2.174884 2.799143 4.175099 20 H 2.161730 1.096380 2.159254 2.814570 3.323844 21 H 2.160347 1.093134 2.160215 3.475544 3.874260 22 H 1.094607 2.163222 2.837728 3.381415 2.755012 23 H 1.091410 2.172370 3.492453 3.941389 3.412706 6 7 8 9 10 6 C 0.000000 7 H 1.091802 0.000000 8 H 1.094111 1.770052 0.000000 9 H 2.173677 2.465859 3.062751 0.000000 10 O 2.523453 2.775002 2.738584 2.053449 0.000000 11 H 2.742236 2.594020 3.032800 2.351320 0.976309 12 H 2.789891 3.147493 2.605829 2.900354 0.976387 13 H 2.803474 3.796528 2.626232 3.059645 2.680444 14 H 3.472964 4.287470 3.791550 2.450889 2.656650 15 H 3.354311 4.154450 4.024875 2.640236 4.137203 16 C 4.401965 5.436488 4.584239 4.242095 4.983528 17 H 5.030960 6.027737 5.273979 4.939857 5.923971 18 H 5.019587 6.011839 5.258345 4.425228 5.106107 19 H 4.581979 5.667160 4.499891 4.793035 5.142017 20 H 2.829727 3.829174 2.667209 4.069894 4.544535 21 H 3.486072 4.313657 3.816733 4.200681 5.374278 22 H 2.165921 2.471212 3.065276 2.679960 4.207062 23 H 2.153473 2.502575 2.462670 3.819082 4.665332 11 12 13 14 15 11 H 0.000000 12 H 1.580846 0.000000 13 H 3.593961 2.488074 0.000000 14 H 3.555805 2.964483 1.771189 0.000000 15 H 4.778653 4.635965 3.052517 2.472272 0.000000 16 C 5.844424 5.106742 2.745636 2.769386 2.140364 17 H 6.733474 6.097101 3.758957 3.764094 2.480688 18 H 6.001635 5.276008 3.076771 2.558417 2.487437 19 H 6.040850 5.055455 2.568335 3.152325 3.060871 20 H 5.178644 4.486467 2.641985 3.815449 3.049518 21 H 5.928565 5.600987 3.799974 4.310086 2.459208 22 H 4.405891 4.728201 4.043179 4.188595 2.633872 23 H 4.857669 4.867387 4.159113 4.970577 3.788617 16 17 18 19 20 16 C 0.000000 17 H 1.092274 0.000000 18 H 1.092546 1.766869 0.000000 19 H 1.093699 1.767654 1.768735 0.000000 20 H 2.753982 3.085250 3.767170 2.575400 0.000000 21 H 2.782711 2.582032 3.778134 3.160164 1.756750 22 H 4.250819 4.447969 4.943117 4.798063 3.064265 23 H 4.709607 4.906363 5.615475 4.891334 2.474275 21 22 23 21 H 0.000000 22 H 2.466134 0.000000 23 H 2.516257 1.753894 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 -0.017310 1.877829 -0.165823 2 6 0 -1.283114 1.116019 0.237619 3 6 0 -1.310241 -0.308204 -0.334946 4 6 0 -0.025935 -1.071443 0.063080 5 6 0 1.181173 -0.272364 -0.359982 6 6 0 1.259640 1.112009 0.234576 7 1 0 2.147573 1.637789 -0.122020 8 1 0 1.318446 1.044778 1.325035 9 1 0 1.315409 -0.273196 -1.439631 10 8 0 2.431320 -1.116405 0.063829 11 1 0 3.271434 -0.698621 -0.206066 12 1 0 2.466906 -1.275200 1.026559 13 1 0 -0.017218 -1.209688 1.150449 14 1 0 -0.008551 -2.057288 -0.404739 15 1 0 -1.324485 -0.232046 -1.428918 16 6 0 -2.551966 -1.086057 0.102458 17 1 0 -3.460794 -0.569334 -0.213914 18 1 0 -2.565769 -2.088096 -0.332725 19 1 0 -2.585159 -1.189690 1.190729 20 1 0 -1.348680 1.065120 1.330852 21 1 0 -2.165984 1.661926 -0.105116 22 1 0 -0.014341 2.045647 -1.247485 23 1 0 0.007177 2.862407 0.304476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8948754 1.5495905 1.0892689 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 419.3519163070 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= 9.46D-06 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/566849/Gau-3459.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= 6995187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 678. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1502 450. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 304. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-12 for 1142 1124. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.930982757 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 0.73231425D+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= 5.66D+01 2.02D+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= 2.35D+00 2.03D-01. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 4.24D-02 2.17D-02. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 7.65D-05 1.83D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 9.46D-08 5.41D-05. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 8.73D-11 9.27D-07. 5 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 8.55D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 385 with 72 vectors. Isotropic polarizability for W= 0.000000 109.13 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 -- -19.28500 -10.28554 -10.19570 -10.19422 -10.19016 Alpha occ. eigenvalues -- -10.18269 -10.17255 -10.16320 -1.17427 -0.87293 Alpha occ. eigenvalues -- -0.79423 -0.77686 -0.70037 -0.67896 -0.65451 Alpha occ. eigenvalues -- -0.62259 -0.57664 -0.55208 -0.50414 -0.49296 Alpha occ. eigenvalues -- -0.47561 -0.46073 -0.43583 -0.41418 -0.40676 Alpha occ. eigenvalues -- -0.39573 -0.38721 -0.36951 -0.35801 -0.33933 Alpha occ. eigenvalues -- -0.33653 -0.32591 Alpha virt. eigenvalues -- -0.03355 -0.00151 0.00848 0.01373 0.02458 Alpha virt. eigenvalues -- 0.03605 0.04643 0.04794 0.05357 0.05718 Alpha virt. eigenvalues -- 0.06580 0.07199 0.08187 0.08499 0.08689 Alpha virt. eigenvalues -- 0.09327 0.09588 0.11289 0.11629 0.12061 Alpha virt. eigenvalues -- 0.13067 0.13235 0.13705 0.14923 0.15542 Alpha virt. eigenvalues -- 0.15877 0.16557 0.17434 0.17654 0.17878 Alpha virt. eigenvalues -- 0.18463 0.19315 0.19626 0.20485 0.20576 Alpha virt. eigenvalues -- 0.21464 0.21873 0.22175 0.22493 0.24399 Alpha virt. eigenvalues -- 0.25256 0.25431 0.26315 0.26615 0.27141 Alpha virt. eigenvalues -- 0.27781 0.28013 0.28658 0.29335 0.30732 Alpha virt. eigenvalues -- 0.31581 0.32295 0.33324 0.35427 0.36464 Alpha virt. eigenvalues -- 0.37700 0.39152 0.41071 0.42200 0.44682 Alpha virt. eigenvalues -- 0.46369 0.46554 0.47740 0.48466 0.49949 Alpha virt. eigenvalues -- 0.51456 0.52610 0.53312 0.54817 0.55456 Alpha virt. eigenvalues -- 0.56458 0.57312 0.57933 0.59321 0.61165 Alpha virt. eigenvalues -- 0.61769 0.63364 0.63941 0.64098 0.64721 Alpha virt. eigenvalues -- 0.66002 0.66547 0.67705 0.68605 0.69794 Alpha virt. eigenvalues -- 0.70071 0.72858 0.73314 0.73666 0.74251 Alpha virt. eigenvalues -- 0.74997 0.76682 0.80966 0.82312 0.84029 Alpha virt. eigenvalues -- 0.84871 0.86045 0.88370 0.89943 0.91241 Alpha virt. eigenvalues -- 0.92742 0.93105 0.94261 0.96576 0.98800 Alpha virt. eigenvalues -- 1.00826 1.01830 1.03235 1.05992 1.07141 Alpha virt. eigenvalues -- 1.10218 1.11687 1.14376 1.18884 1.20173 Alpha virt. eigenvalues -- 1.21159 1.21380 1.24514 1.25581 1.26593 Alpha virt. eigenvalues -- 1.27593 1.29041 1.29418 1.30334 1.32511 Alpha virt. eigenvalues -- 1.33773 1.34881 1.36120 1.37360 1.37960 Alpha virt. eigenvalues -- 1.39094 1.43004 1.43925 1.44942 1.47584 Alpha virt. eigenvalues -- 1.49562 1.51726 1.55187 1.56108 1.56967 Alpha virt. eigenvalues -- 1.63331 1.66819 1.71258 1.73946 1.75245 Alpha virt. eigenvalues -- 1.77140 1.79803 1.80403 1.82625 1.84454 Alpha virt. eigenvalues -- 1.88950 1.94622 1.95742 1.97277 1.99423 Alpha virt. eigenvalues -- 2.02338 2.03748 2.06461 2.07668 2.12073 Alpha virt. eigenvalues -- 2.14773 2.16950 2.20166 2.21311 2.22716 Alpha virt. eigenvalues -- 2.25670 2.26818 2.27517 2.28588 2.30965 Alpha virt. eigenvalues -- 2.33021 2.34504 2.35332 2.35905 2.38848 Alpha virt. eigenvalues -- 2.40085 2.40664 2.41974 2.43771 2.46367 Alpha virt. eigenvalues -- 2.48397 2.51737 2.53867 2.58037 2.59597 Alpha virt. eigenvalues -- 2.62816 2.66179 2.68675 2.69848 2.71285 Alpha virt. eigenvalues -- 2.72900 2.74831 2.76526 2.81330 2.84180 Alpha virt. eigenvalues -- 2.85172 2.85898 2.86596 2.87984 2.90977 Alpha virt. eigenvalues -- 2.95019 2.97323 2.98414 3.02509 3.04362 Alpha virt. eigenvalues -- 3.14483 3.21068 3.24395 3.27532 3.28711 Alpha virt. eigenvalues -- 3.28927 3.32409 3.34735 3.35331 3.38632 Alpha virt. eigenvalues -- 3.42866 3.43320 3.46069 3.47200 3.48820 Alpha virt. eigenvalues -- 3.50595 3.53265 3.54231 3.55765 3.57842 Alpha virt. eigenvalues -- 3.58892 3.61387 3.62030 3.62568 3.65079 Alpha virt. eigenvalues -- 3.68120 3.68555 3.69170 3.70116 3.73459 Alpha virt. eigenvalues -- 3.74922 3.78377 3.80337 3.82080 3.87174 Alpha virt. eigenvalues -- 3.89858 3.93518 3.98781 4.07574 4.16740 Alpha virt. eigenvalues -- 4.22592 4.24161 4.24949 4.26694 4.27701 Alpha virt. eigenvalues -- 4.28882 4.36632 4.38637 4.42945 4.46753 Alpha virt. eigenvalues -- 4.52843 4.55917 4.57139 5.06391 5.47866 Alpha virt. eigenvalues -- 5.71744 6.84678 6.93755 6.94999 7.14294 Alpha virt. eigenvalues -- 7.18902 23.79252 23.88196 23.93509 23.96179 Alpha virt. eigenvalues -- 24.00702 24.03709 24.10859 49.83840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475775 0.017824 0.054247 0.118704 0.006706 -0.007536 2 C 0.017824 5.470293 0.075778 -0.100061 0.086246 -0.015497 3 C 0.054247 0.075778 5.181538 -0.093780 0.150593 0.049379 4 C 0.118704 -0.100061 -0.093780 6.005556 -0.320914 0.019763 5 C 0.006706 0.086246 0.150593 -0.320914 5.648081 -0.072941 6 C -0.007536 -0.015497 0.049379 0.019763 -0.072941 5.558107 7 H -0.009741 0.008690 -0.002043 0.005853 -0.054849 0.422891 8 H -0.086513 -0.004000 0.006092 -0.032068 -0.006612 0.484419 9 H -0.023434 0.013549 -0.009488 -0.076236 0.533185 -0.056598 10 O 0.014718 0.016029 -0.029979 -0.038706 0.142901 -0.076178 11 H 0.000157 -0.002572 0.003411 -0.009451 0.014325 0.005257 12 H 0.001458 0.001543 -0.002100 -0.020894 0.063667 -0.021101 13 H 0.002735 -0.018542 -0.066803 0.493923 -0.018459 -0.030193 14 H -0.001966 0.008230 -0.016377 0.414760 -0.033851 0.007330 15 H -0.029257 -0.050514 0.436105 -0.036002 -0.012426 0.011240 16 C -0.064260 -0.048910 0.098783 0.057568 -0.146234 0.035951 17 H 0.002184 -0.017881 -0.041337 0.025556 0.002368 -0.000656 18 H -0.001452 0.028380 -0.038264 -0.023517 0.004526 0.000157 19 H -0.005499 -0.026641 -0.015398 -0.021327 -0.007380 0.001548 20 H -0.071219 0.477824 -0.054601 -0.020668 0.018003 -0.000004 21 H -0.011309 0.407313 -0.043312 0.015907 -0.007253 0.008769 22 H 0.455647 -0.068439 -0.005126 0.003653 0.007476 -0.045944 23 H 0.428755 -0.030194 0.000373 -0.000104 -0.002039 -0.034964 7 8 9 10 11 12 1 C -0.009741 -0.086513 -0.023434 0.014718 0.000157 0.001458 2 C 0.008690 -0.004000 0.013549 0.016029 -0.002572 0.001543 3 C -0.002043 0.006092 -0.009488 -0.029979 0.003411 -0.002100 4 C 0.005853 -0.032068 -0.076236 -0.038706 -0.009451 -0.020894 5 C -0.054849 -0.006612 0.533185 0.142901 0.014325 0.063667 6 C 0.422891 0.484419 -0.056598 -0.076178 0.005257 -0.021101 7 H 0.541115 -0.037570 -0.006771 -0.002490 0.003417 -0.000461 8 H -0.037570 0.522587 0.004682 -0.003002 -0.000910 0.001268 9 H -0.006771 0.004682 0.479869 -0.032511 -0.001952 0.001736 10 O -0.002490 -0.003002 -0.032511 7.517880 0.330429 0.324589 11 H 0.003417 -0.000910 -0.001952 0.330429 0.316259 -0.024285 12 H -0.000461 0.001268 0.001736 0.324589 -0.024285 0.310443 13 H -0.000106 0.000284 0.004729 -0.006117 0.000022 0.003449 14 H -0.000192 -0.000141 -0.007298 0.004481 -0.000122 -0.000510 15 H -0.000062 -0.000383 -0.000176 -0.000247 0.000039 0.000052 16 C -0.000138 0.001319 -0.001742 0.002369 -0.000116 -0.000846 17 H -0.000002 0.000007 -0.000010 0.000027 -0.000000 0.000000 18 H -0.000003 0.000006 0.000030 0.000002 0.000001 0.000005 19 H -0.000003 -0.000039 -0.000002 0.000040 0.000001 -0.000001 20 H -0.000080 -0.000166 -0.000381 -0.000306 0.000009 -0.000006 21 H -0.000250 0.000117 0.000072 0.000158 -0.000005 -0.000001 22 H -0.006995 0.005798 -0.000492 -0.000097 -0.000033 -0.000003 23 H -0.004428 -0.005660 0.000009 -0.000689 0.000030 0.000039 13 14 15 16 17 18 1 C 0.002735 -0.001966 -0.029257 -0.064260 0.002184 -0.001452 2 C -0.018542 0.008230 -0.050514 -0.048910 -0.017881 0.028380 3 C -0.066803 -0.016377 0.436105 0.098783 -0.041337 -0.038264 4 C 0.493923 0.414760 -0.036002 0.057568 0.025556 -0.023517 5 C -0.018459 -0.033851 -0.012426 -0.146234 0.002368 0.004526 6 C -0.030193 0.007330 0.011240 0.035951 -0.000656 0.000157 7 H -0.000106 -0.000192 -0.000062 -0.000138 -0.000002 -0.000003 8 H 0.000284 -0.000141 -0.000383 0.001319 0.000007 0.000006 9 H 0.004729 -0.007298 -0.000176 -0.001742 -0.000010 0.000030 10 O -0.006117 0.004481 -0.000247 0.002369 0.000027 0.000002 11 H 0.000022 -0.000122 0.000039 -0.000116 -0.000000 0.000001 12 H 0.003449 -0.000510 0.000052 -0.000846 0.000000 0.000005 13 H 0.515176 -0.038832 0.006362 -0.002478 -0.000211 -0.000140 14 H -0.038832 0.534696 -0.007834 -0.012046 -0.000151 0.003911 15 H 0.006362 -0.007834 0.595609 -0.005138 -0.006777 -0.006956 16 C -0.002478 -0.012046 -0.005138 5.447029 0.403896 0.403938 17 H -0.000211 -0.000151 -0.006777 0.403896 0.553828 -0.024690 18 H -0.000140 0.003911 -0.006956 0.403938 -0.024690 0.556210 19 H 0.003349 -0.000439 0.007359 0.445069 -0.030905 -0.031742 20 H 0.000882 -0.000141 0.007313 -0.004622 -0.000312 -0.000338 21 H 0.000094 -0.000236 -0.007359 -0.011540 0.003985 -0.000137 22 H -0.000295 -0.000081 0.000659 0.000751 0.000012 -0.000007 23 H -0.000041 0.000111 -0.000038 -0.001592 -0.000009 0.000015 19 20 21 22 23 1 C -0.005499 -0.071219 -0.011309 0.455647 0.428755 2 C -0.026641 0.477824 0.407313 -0.068439 -0.030194 3 C -0.015398 -0.054601 -0.043312 -0.005126 0.000373 4 C -0.021327 -0.020668 0.015907 0.003653 -0.000104 5 C -0.007380 0.018003 -0.007253 0.007476 -0.002039 6 C 0.001548 -0.000004 0.008769 -0.045944 -0.034964 7 H -0.000003 -0.000080 -0.000250 -0.006995 -0.004428 8 H -0.000039 -0.000166 0.000117 0.005798 -0.005660 9 H -0.000002 -0.000381 0.000072 -0.000492 0.000009 10 O 0.000040 -0.000306 0.000158 -0.000097 -0.000689 11 H 0.000001 0.000009 -0.000005 -0.000033 0.000030 12 H -0.000001 -0.000006 -0.000001 -0.000003 0.000039 13 H 0.003349 0.000882 0.000094 -0.000295 -0.000041 14 H -0.000439 -0.000141 -0.000236 -0.000081 0.000111 15 H 0.007359 0.007313 -0.007359 0.000659 -0.000038 16 C 0.445069 -0.004622 -0.011540 0.000751 -0.001592 17 H -0.030905 -0.000312 0.003985 0.000012 -0.000009 18 H -0.031742 -0.000338 -0.000137 -0.000007 0.000015 19 H 0.542657 0.003939 -0.000172 0.000003 0.000020 20 H 0.003939 0.563146 -0.037330 0.006464 -0.006276 21 H -0.000172 -0.037330 0.574983 -0.006895 -0.004212 22 H 0.000003 0.006464 -0.006895 0.551907 -0.034010 23 H 0.000020 -0.006276 -0.004212 -0.034010 0.564458 Mulliken charges: 1 1 C -0.266724 2 C -0.228449 3 C 0.362309 4 C -0.367514 5 C 0.004881 6 C -0.243198 7 H 0.144218 8 H 0.150486 9 H 0.179232 10 O -0.163302 11 H 0.366091 12 H 0.361957 13 H 0.151208 14 H 0.146699 15 H 0.098431 16 C -0.597012 17 H 0.131079 18 H 0.130067 19 H 0.135565 20 H 0.118870 21 H 0.118612 22 H 0.136047 23 H 0.130446 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000231 2 C 0.009033 3 C 0.460740 4 C -0.069607 5 C 0.184113 6 C 0.051506 10 O 0.564747 16 C -0.200300 APT charges: 1 1 C 0.167784 2 C 0.087711 3 C 0.203388 4 C -0.046205 5 C 0.845839 6 C -0.041969 7 H -0.018497 8 H -0.014187 9 H -0.001876 10 O -0.768027 11 H 0.424027 12 H 0.424735 13 H -0.014118 14 H -0.010968 15 H -0.070419 16 C 0.085135 17 H -0.029355 18 H -0.031499 19 H -0.025164 20 H -0.047189 21 H -0.039999 22 H -0.040779 23 H -0.038370 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088635 2 C 0.000524 3 C 0.132969 4 C -0.071291 5 C 0.843962 6 C -0.074653 10 O 0.080736 16 C -0.000883 Electronic spatial extent (au): = 1133.0413 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.9635 Y= -1.8838 Z= 0.7919 Tot= 9.1935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7709 YY= -45.5311 ZZ= -45.5727 XY= -5.9150 XZ= 2.8541 YZ= -2.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.8540 YY= -7.9062 ZZ= -7.9478 XY= -5.9150 XZ= 2.8541 YZ= -2.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.6404 YYY= -5.2729 ZZZ= 2.6034 XYY= 12.3528 XXY= -19.1550 XXZ= 4.1825 XZZ= 14.6693 YZZ= -5.6502 YYZ= 3.2747 XYZ= -5.5656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.8381 YYYY= -482.1986 ZZZZ= -109.7891 XXXY= -82.5325 XXXZ= 17.7545 YYYX= -19.1668 YYYZ= -0.6369 ZZZX= 6.7244 ZZZY= -5.7467 XXYY= -208.8360 XXZZ= -144.6106 YYZZ= -97.6207 XXYZ= -15.5374 YYXZ= 11.7151 ZZXY= -14.4053 N-N= 4.193519163070D+02 E-N=-1.642455468862D+03 KE= 3.492507672123D+02 Exact polarizability: 119.124 -0.634 109.730 0.318 -1.196 98.539 Approx polarizability: 120.094 -2.624 114.050 0.546 -1.540 112.668 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 --- -16.7130 -9.1049 0.0002 0.0003 0.0007 29.0999 Low frequencies --- 120.5788 149.0617 160.3996 Diagonal vibrational polarizability: 72.3276239 45.4061601 89.6068882 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 -- 118.8685 148.9283 160.0129 Red. masses -- 1.1614 2.2817 2.0670 Frc consts -- 0.0097 0.0298 0.0312 IR Inten -- 74.2124 7.2798 12.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.01 2 6 -0.00 0.01 -0.03 -0.04 0.03 -0.18 -0.01 -0.00 0.01 3 6 -0.01 -0.00 -0.01 0.00 -0.03 -0.03 0.04 -0.02 0.05 4 6 0.01 0.01 -0.07 0.01 -0.01 0.03 0.00 0.02 0.21 5 6 0.01 0.02 -0.01 -0.01 0.03 0.06 -0.03 -0.01 0.05 6 6 -0.00 0.01 0.03 -0.03 -0.03 0.19 0.02 0.02 -0.03 7 1 0.01 0.02 0.06 0.03 -0.02 0.36 -0.01 -0.00 -0.13 8 1 -0.04 -0.00 0.03 -0.21 -0.10 0.20 0.12 0.08 -0.03 9 1 0.05 0.06 -0.01 -0.08 0.16 0.05 -0.19 -0.05 0.03 10 8 -0.01 -0.01 -0.00 0.02 -0.01 -0.13 0.03 0.00 -0.13 11 1 0.04 0.28 0.58 -0.01 -0.06 -0.31 0.01 0.26 0.21 12 1 -0.39 -0.57 -0.08 0.20 0.03 -0.13 -0.12 -0.45 -0.20 13 1 0.01 -0.04 -0.07 -0.02 -0.01 0.03 0.01 0.20 0.23 14 1 0.01 0.03 -0.11 0.03 -0.00 0.03 0.00 -0.05 0.37 15 1 -0.07 -0.01 -0.01 -0.01 -0.16 -0.04 0.18 -0.04 0.04 16 6 0.03 -0.01 0.07 0.01 0.02 0.09 -0.03 -0.00 -0.13 17 1 -0.00 -0.03 0.12 0.00 -0.05 -0.00 0.02 -0.03 -0.33 18 1 0.01 -0.02 0.09 0.03 -0.06 0.26 0.06 -0.02 -0.08 19 1 0.10 0.01 0.08 0.01 0.20 0.11 -0.24 0.05 -0.13 20 1 -0.01 0.02 -0.03 -0.24 0.14 -0.19 -0.04 0.03 0.01 21 1 0.00 0.00 -0.04 0.03 0.01 -0.39 0.00 -0.02 -0.03 22 1 0.03 -0.02 -0.02 0.22 -0.01 -0.00 -0.02 0.01 0.01 23 1 -0.01 0.01 -0.04 -0.02 0.00 -0.01 -0.00 -0.00 0.02 4 5 6 A A A Frequencies -- 233.4022 249.4097 275.2315 Red. masses -- 1.0690 2.7446 1.8390 Frc consts -- 0.0343 0.1006 0.0821 IR Inten -- 0.0985 3.8776 2.7472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.00 -0.07 -0.07 0.00 0.05 0.16 2 6 0.01 -0.01 0.02 0.05 -0.06 0.04 -0.04 -0.03 -0.10 3 6 -0.00 -0.00 -0.01 -0.00 -0.04 0.02 0.01 -0.05 -0.06 4 6 0.00 -0.01 -0.04 0.00 -0.13 -0.04 -0.00 -0.03 0.02 5 6 0.00 -0.00 -0.02 -0.00 -0.05 0.02 -0.01 -0.06 -0.06 6 6 0.00 -0.00 -0.02 -0.05 -0.06 0.04 0.02 -0.04 -0.09 7 1 -0.00 0.00 -0.04 -0.01 -0.07 0.12 -0.02 -0.04 -0.20 8 1 0.03 -0.01 -0.02 -0.15 -0.06 0.04 0.19 -0.08 -0.10 9 1 0.03 -0.01 -0.02 -0.00 -0.01 0.02 -0.01 -0.14 -0.06 10 8 -0.00 0.00 0.02 0.15 0.15 -0.01 0.04 0.05 0.04 11 1 0.00 -0.01 0.02 0.06 0.41 0.11 0.01 0.15 0.11 12 1 -0.02 0.03 0.02 0.12 0.03 -0.03 -0.03 0.07 0.04 13 1 0.01 -0.05 -0.04 0.00 -0.25 -0.05 -0.01 0.08 0.03 14 1 -0.00 0.01 -0.07 -0.01 -0.08 -0.15 -0.01 -0.08 0.12 15 1 -0.02 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.13 -0.06 16 6 -0.01 0.02 0.01 -0.15 0.17 -0.01 -0.02 0.05 0.05 17 1 0.00 -0.26 -0.47 -0.02 0.37 -0.04 0.00 0.16 0.17 18 1 0.25 -0.19 0.47 -0.36 0.17 0.00 -0.18 0.06 0.03 19 1 -0.28 0.51 0.05 -0.21 0.19 -0.01 0.10 0.04 0.05 20 1 0.03 -0.05 0.02 0.16 -0.07 0.05 -0.24 -0.04 -0.12 21 1 -0.00 -0.01 0.06 0.00 -0.07 0.14 0.02 -0.03 -0.25 22 1 -0.02 0.06 0.04 -0.01 -0.21 -0.09 0.02 0.42 0.22 23 1 -0.00 -0.01 0.08 -0.00 -0.01 -0.18 -0.00 -0.11 0.49 7 8 9 A A A Frequencies -- 351.5776 385.5475 411.4681 Red. masses -- 2.5887 4.2504 3.6041 Frc consts -- 0.1885 0.3723 0.3595 IR Inten -- 7.2592 1.4220 2.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.17 -0.03 0.01 0.13 -0.11 0.03 2 6 -0.02 0.16 0.02 -0.21 0.08 0.03 -0.01 -0.01 -0.03 3 6 -0.04 0.12 0.06 -0.04 0.09 0.05 -0.21 -0.03 -0.01 4 6 -0.08 -0.02 0.00 0.06 0.08 -0.03 -0.08 0.11 -0.04 5 6 -0.06 -0.12 -0.05 0.13 -0.01 -0.04 0.05 0.08 0.03 6 6 -0.05 -0.15 -0.01 -0.06 -0.00 -0.03 0.22 0.04 0.01 7 1 0.02 -0.20 0.10 -0.15 0.17 -0.01 0.14 0.05 -0.19 8 1 -0.13 -0.24 -0.01 -0.06 -0.01 -0.03 0.41 0.12 0.01 9 1 -0.06 -0.16 -0.05 0.28 -0.08 -0.02 0.07 0.10 0.04 10 8 0.08 0.10 0.01 0.28 -0.21 0.02 0.08 0.05 0.01 11 1 -0.02 0.33 0.09 0.29 -0.21 0.05 0.04 0.12 0.00 12 1 0.05 0.11 0.02 0.27 -0.23 0.01 0.11 0.05 0.01 13 1 -0.06 -0.05 -0.00 0.11 0.07 -0.03 -0.10 0.10 -0.04 14 1 -0.26 -0.01 -0.03 -0.06 0.08 -0.03 0.02 0.10 -0.02 15 1 -0.04 0.15 0.06 -0.05 0.13 0.06 -0.29 -0.05 -0.01 16 6 0.08 -0.11 -0.02 -0.04 0.05 -0.00 -0.22 -0.14 0.02 17 1 -0.04 -0.33 -0.04 -0.02 0.08 -0.04 -0.25 -0.21 -0.01 18 1 0.36 -0.09 -0.07 -0.05 0.06 -0.02 -0.12 -0.13 -0.02 19 1 0.05 -0.18 -0.03 -0.10 0.05 -0.00 -0.24 -0.18 0.01 20 1 -0.09 0.26 0.02 -0.36 0.18 0.02 -0.08 0.00 -0.03 21 1 0.03 0.19 -0.09 -0.17 0.04 -0.16 0.13 0.18 -0.07 22 1 0.08 0.01 -0.01 -0.22 -0.07 0.01 0.17 -0.16 0.02 23 1 0.21 0.01 -0.01 -0.06 -0.01 -0.03 0.06 -0.07 -0.04 10 11 12 A A A Frequencies -- 453.9504 465.6256 524.6753 Red. masses -- 2.1028 2.0649 2.0578 Frc consts -- 0.2553 0.2638 0.3338 IR Inten -- 4.6110 0.6791 15.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.01 0.12 -0.01 0.03 0.17 -0.06 2 6 -0.02 0.06 -0.02 0.02 0.04 -0.03 0.11 0.00 -0.02 3 6 0.04 -0.06 0.21 0.00 -0.00 0.02 -0.05 -0.05 0.01 4 6 0.11 -0.06 -0.03 -0.05 -0.15 -0.03 0.01 0.00 0.02 5 6 0.04 0.03 -0.08 -0.07 -0.02 0.17 -0.03 0.03 -0.07 6 6 0.01 0.01 -0.01 0.02 0.10 -0.03 -0.07 0.02 0.00 7 1 0.03 0.03 0.05 -0.02 -0.02 -0.31 0.08 -0.01 0.32 8 1 -0.01 -0.08 -0.02 0.20 0.34 -0.03 -0.38 -0.11 0.01 9 1 0.05 0.06 -0.08 -0.10 -0.01 0.16 0.05 -0.02 -0.06 10 8 -0.09 0.02 0.01 0.05 -0.05 -0.01 0.08 -0.07 0.02 11 1 -0.01 -0.12 0.04 -0.00 0.01 -0.08 0.09 -0.06 0.06 12 1 -0.18 0.08 0.02 0.20 -0.18 -0.04 0.03 -0.00 0.03 13 1 0.32 -0.25 -0.05 -0.15 -0.51 -0.09 0.06 0.16 0.04 14 1 0.09 0.03 -0.21 -0.03 0.02 -0.39 0.04 -0.06 0.16 15 1 0.05 -0.07 0.20 0.00 -0.00 0.02 -0.08 -0.12 0.00 16 6 -0.08 -0.03 -0.02 0.01 -0.03 -0.00 -0.10 -0.08 0.01 17 1 0.04 0.09 -0.18 -0.02 -0.07 0.01 -0.09 -0.08 -0.02 18 1 -0.08 0.03 -0.16 0.06 -0.02 -0.03 -0.08 -0.06 -0.04 19 1 -0.36 -0.16 -0.04 0.01 -0.07 -0.00 -0.16 -0.13 0.00 20 1 -0.25 0.35 -0.02 -0.00 0.10 -0.03 0.39 -0.07 -0.01 21 1 0.05 -0.04 -0.35 0.00 -0.01 -0.06 -0.01 -0.00 0.27 22 1 0.04 0.04 0.01 -0.01 0.20 0.00 0.06 0.44 -0.01 23 1 0.04 0.02 0.01 -0.03 0.08 0.07 0.00 0.04 0.22 13 14 15 A A A Frequencies -- 687.5693 783.6753 790.7993 Red. masses -- 2.9813 2.0356 1.4363 Frc consts -- 0.8304 0.7366 0.5292 IR Inten -- 371.4377 2.5547 164.7782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.02 0.13 0.06 -0.03 0.02 -0.02 2 6 -0.03 0.04 -0.01 -0.04 0.11 0.09 -0.03 0.01 -0.01 3 6 -0.03 0.03 -0.02 0.01 -0.05 -0.12 0.00 0.01 0.00 4 6 0.04 0.02 -0.01 0.06 -0.13 -0.01 0.02 0.02 -0.00 5 6 0.29 -0.16 0.13 0.02 -0.05 -0.04 0.10 -0.08 0.04 6 6 -0.03 -0.04 -0.04 0.01 0.04 0.04 0.04 0.02 0.02 7 1 -0.02 0.02 0.08 0.01 -0.02 -0.05 0.02 0.07 0.06 8 1 -0.13 0.04 -0.03 0.16 0.01 0.03 -0.03 0.09 0.03 9 1 0.22 -0.14 0.12 0.04 -0.01 -0.04 0.05 -0.02 0.04 10 8 -0.10 0.13 -0.03 -0.01 0.00 -0.01 -0.03 -0.08 -0.06 11 1 0.03 -0.31 -0.30 0.03 -0.06 0.03 -0.30 0.64 0.18 12 1 0.11 -0.53 -0.15 -0.09 0.06 0.01 -0.12 0.59 0.08 13 1 -0.04 0.01 -0.00 0.01 0.19 0.03 -0.01 -0.04 -0.01 14 1 -0.03 -0.01 0.04 0.14 -0.27 0.28 -0.02 0.02 -0.02 15 1 -0.06 0.02 -0.03 0.04 0.03 -0.11 -0.00 -0.00 0.00 16 6 -0.06 -0.03 0.01 -0.06 -0.05 -0.01 -0.01 -0.00 0.00 17 1 -0.09 -0.06 0.03 -0.10 -0.04 0.12 -0.00 0.01 -0.00 18 1 -0.04 -0.03 0.01 -0.20 -0.12 0.16 -0.02 -0.00 -0.00 19 1 -0.04 -0.04 0.01 0.13 0.11 0.01 -0.03 -0.01 0.00 20 1 0.15 -0.04 0.00 -0.19 0.03 0.07 0.06 -0.02 -0.00 21 1 -0.09 0.07 0.18 -0.03 0.08 -0.01 -0.08 -0.01 0.08 22 1 -0.05 0.26 0.01 -0.03 -0.37 -0.03 -0.01 0.10 -0.01 23 1 0.04 -0.07 0.19 0.11 0.36 -0.42 -0.04 -0.01 0.05 16 17 18 A A A Frequencies -- 856.2805 873.7098 887.9684 Red. masses -- 1.8963 1.6996 1.6826 Frc consts -- 0.8192 0.7644 0.7817 IR Inten -- 13.7663 5.9111 17.7470 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.01 0.06 -0.05 0.05 -0.04 -0.01 2 6 -0.11 0.10 -0.02 -0.11 -0.05 0.06 0.07 0.01 0.10 3 6 -0.01 -0.00 -0.05 -0.00 -0.02 -0.02 0.03 -0.03 -0.05 4 6 0.15 0.02 0.06 -0.06 0.01 0.07 0.05 0.07 -0.04 5 6 -0.06 0.07 0.04 0.00 0.02 -0.02 -0.04 0.04 0.09 6 6 -0.00 -0.12 -0.01 0.16 0.02 -0.05 -0.08 -0.02 -0.09 7 1 -0.07 -0.15 -0.20 0.39 -0.04 0.44 -0.00 -0.05 0.06 8 1 0.14 -0.04 -0.01 -0.31 -0.23 -0.03 -0.32 0.06 -0.07 9 1 -0.16 0.11 0.03 -0.12 -0.16 -0.03 0.01 -0.02 0.09 10 8 -0.01 -0.00 0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 11 1 0.02 -0.03 0.05 0.06 -0.09 0.01 -0.18 0.26 -0.07 12 1 -0.05 0.06 0.02 -0.04 -0.03 -0.01 0.21 -0.08 -0.01 13 1 0.19 -0.26 0.02 -0.09 -0.30 0.03 -0.05 0.09 -0.03 14 1 0.27 0.16 -0.23 -0.05 0.14 -0.21 0.27 0.06 -0.01 15 1 0.13 -0.11 -0.06 0.16 0.03 -0.01 0.04 0.19 -0.03 16 6 -0.03 -0.02 -0.01 0.01 -0.00 -0.03 -0.04 -0.05 -0.01 17 1 -0.03 0.03 0.08 -0.01 0.03 0.09 -0.02 0.04 0.07 18 1 -0.15 -0.06 0.08 -0.11 -0.06 0.12 -0.23 -0.11 0.14 19 1 0.08 0.08 0.00 0.19 0.14 -0.01 0.08 0.12 0.01 20 1 0.27 -0.13 -0.01 -0.20 -0.06 0.05 -0.28 0.21 0.08 21 1 -0.22 0.19 0.40 -0.10 -0.09 -0.03 0.24 0.04 -0.31 22 1 0.13 0.11 -0.01 -0.16 0.08 -0.04 -0.21 0.07 0.02 23 1 0.23 -0.10 0.10 0.01 0.04 -0.02 0.22 -0.10 0.11 19 20 21 A A A Frequencies -- 893.1751 951.6383 970.1214 Red. masses -- 1.7897 1.6108 1.6067 Frc consts -- 0.8412 0.8595 0.8909 IR Inten -- 3.3337 11.1857 4.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.02 -0.01 0.04 0.10 -0.04 0.05 -0.01 2 6 -0.07 -0.02 0.01 0.07 -0.01 -0.06 0.01 -0.08 -0.02 3 6 0.05 -0.08 0.04 0.05 0.02 -0.02 -0.04 0.08 -0.00 4 6 -0.03 0.11 -0.10 -0.00 0.12 0.06 0.12 -0.02 -0.01 5 6 -0.05 -0.03 0.03 0.01 -0.04 -0.03 -0.05 -0.00 0.01 6 6 0.04 -0.08 0.03 -0.07 0.01 -0.03 0.06 -0.04 0.00 7 1 0.10 -0.26 -0.11 -0.11 0.12 0.02 0.17 -0.19 0.04 8 1 0.17 -0.04 0.02 0.04 -0.22 -0.05 0.02 -0.11 -0.00 9 1 0.10 0.00 0.05 -0.03 -0.28 -0.03 0.03 -0.05 0.02 10 8 -0.01 0.00 0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.02 11 1 -0.17 0.20 -0.15 -0.09 0.12 -0.06 -0.18 0.21 -0.11 12 1 0.29 -0.22 -0.02 0.13 -0.09 -0.01 0.24 -0.17 -0.01 13 1 -0.02 0.25 -0.08 0.07 -0.31 -0.00 0.22 0.06 0.00 14 1 -0.02 0.04 0.05 -0.13 0.30 -0.33 0.27 -0.05 0.05 15 1 -0.15 -0.10 0.04 0.18 -0.20 -0.04 -0.07 0.09 -0.00 16 6 0.06 -0.03 0.03 -0.05 -0.04 0.02 -0.06 0.08 0.01 17 1 0.31 0.28 -0.20 -0.05 -0.03 0.03 -0.31 -0.33 0.07 18 1 -0.17 0.02 -0.07 -0.07 -0.04 0.02 0.43 0.13 -0.11 19 1 -0.26 -0.02 0.01 -0.05 -0.04 0.02 0.06 -0.17 -0.01 20 1 0.00 -0.05 0.02 0.02 -0.24 -0.07 -0.10 -0.10 -0.03 21 1 -0.21 -0.20 0.07 0.09 0.06 0.02 -0.01 -0.14 -0.08 22 1 0.06 -0.03 -0.05 0.00 -0.35 0.03 -0.10 -0.04 -0.02 23 1 0.07 0.16 -0.14 -0.05 0.22 -0.28 -0.15 0.08 -0.07 22 23 24 A A A Frequencies -- 991.0566 1006.0774 1045.0785 Red. masses -- 1.5546 1.3688 1.8673 Frc consts -- 0.8997 0.8163 1.2016 IR Inten -- 0.5496 2.9715 11.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.05 -0.00 -0.06 -0.01 0.18 0.03 -0.01 2 6 0.04 -0.06 0.00 -0.02 0.05 -0.02 -0.10 -0.10 0.02 3 6 0.08 0.05 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.05 4 6 -0.03 0.06 -0.01 -0.02 -0.04 -0.01 -0.04 0.00 0.01 5 6 0.01 -0.02 -0.01 -0.03 -0.01 -0.08 0.03 0.02 -0.01 6 6 0.00 -0.07 0.07 0.03 0.08 0.03 -0.11 0.04 -0.02 7 1 -0.05 -0.17 -0.21 -0.03 0.22 0.07 -0.17 0.09 -0.11 8 1 0.26 0.06 0.06 0.06 -0.07 0.02 -0.06 0.20 -0.02 9 1 0.02 0.14 -0.01 0.17 -0.12 -0.05 0.18 0.12 0.00 10 8 0.01 0.01 -0.01 -0.03 -0.01 0.04 0.00 -0.01 -0.00 11 1 0.08 -0.10 0.04 -0.26 0.29 -0.19 -0.04 0.06 -0.01 12 1 -0.10 0.07 0.01 0.39 -0.30 -0.02 0.05 -0.01 0.00 13 1 0.04 0.04 -0.01 0.24 0.03 0.00 0.15 -0.01 0.00 14 1 -0.20 0.07 -0.03 -0.09 -0.07 0.06 -0.16 0.01 0.00 15 1 0.32 0.32 0.05 0.17 0.04 0.04 0.13 -0.05 0.04 16 6 -0.09 -0.05 -0.04 0.01 -0.01 -0.05 -0.01 0.06 -0.03 17 1 -0.20 -0.10 0.22 -0.02 0.04 0.11 -0.18 -0.15 0.10 18 1 -0.17 -0.16 0.22 -0.13 -0.09 0.14 0.19 0.03 0.02 19 1 0.24 0.15 -0.00 0.22 0.17 -0.03 0.20 0.01 -0.03 20 1 0.05 0.21 0.01 0.20 0.15 0.00 -0.14 -0.23 0.02 21 1 -0.05 -0.30 -0.14 -0.03 0.13 0.12 -0.21 -0.28 0.03 22 1 0.08 0.11 -0.04 0.17 0.07 0.02 0.29 0.01 -0.01 23 1 -0.17 0.00 0.04 -0.17 -0.10 0.09 0.53 0.04 -0.04 25 26 27 A A A Frequencies -- 1095.7846 1099.2184 1114.5071 Red. masses -- 1.4352 2.7018 1.3714 Frc consts -- 1.0154 1.9234 1.0037 IR Inten -- 5.9656 1.7019 4.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 0.04 -0.09 -0.01 0.05 0.01 -0.01 2 6 -0.03 -0.07 0.01 -0.08 0.01 -0.03 -0.01 -0.05 -0.00 3 6 -0.05 0.06 -0.00 0.23 0.17 -0.06 -0.07 0.05 0.01 4 6 0.09 0.02 0.00 0.03 -0.06 -0.04 0.07 0.02 0.00 5 6 -0.03 -0.07 0.00 -0.08 -0.02 -0.02 -0.04 -0.08 -0.01 6 6 -0.04 0.07 0.01 0.05 0.08 0.00 -0.02 0.04 0.03 7 1 -0.08 0.13 0.02 0.09 0.10 0.14 0.17 -0.34 -0.06 8 1 0.08 -0.11 -0.00 -0.19 0.17 0.02 -0.11 0.35 0.05 9 1 -0.30 -0.41 -0.03 -0.11 -0.01 -0.02 0.02 0.12 -0.00 10 8 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 11 1 0.06 -0.08 0.02 -0.03 0.01 -0.04 0.04 -0.06 0.01 12 1 -0.08 0.03 0.00 0.05 -0.07 -0.00 -0.06 0.02 0.00 13 1 -0.16 -0.02 -0.00 -0.07 0.17 -0.02 0.39 0.01 -0.00 14 1 0.25 0.05 -0.05 -0.27 -0.12 0.09 -0.32 0.03 -0.03 15 1 -0.26 0.40 0.03 0.24 0.18 -0.06 0.01 -0.07 0.00 16 6 0.02 -0.03 -0.00 -0.10 -0.08 0.12 0.03 -0.03 -0.02 17 1 0.12 0.12 -0.04 -0.01 -0.04 -0.09 0.12 0.14 -0.00 18 1 -0.14 -0.03 0.01 -0.11 0.01 -0.08 -0.17 -0.05 0.04 19 1 -0.05 0.08 0.01 -0.45 -0.25 0.09 0.01 0.12 -0.01 20 1 0.05 0.15 0.02 -0.04 -0.30 -0.04 -0.17 -0.24 -0.02 21 1 -0.08 -0.17 -0.03 -0.18 -0.08 0.10 0.22 0.32 -0.00 22 1 0.42 0.01 -0.01 -0.03 0.06 0.01 -0.17 0.03 -0.01 23 1 -0.18 0.01 -0.00 0.16 -0.14 0.10 -0.22 0.01 0.01 28 29 30 A A A Frequencies -- 1187.3612 1193.3450 1237.3005 Red. masses -- 2.1872 2.0540 1.3552 Frc consts -- 1.8168 1.7234 1.2224 IR Inten -- 7.2710 16.0943 3.0708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.12 -0.01 0.05 -0.05 -0.05 0.00 0.02 2 6 0.02 0.02 0.13 0.04 -0.06 0.01 0.06 0.02 -0.07 3 6 0.01 -0.08 -0.12 -0.07 0.12 -0.07 -0.05 0.04 0.06 4 6 0.01 0.07 0.05 -0.01 -0.09 0.13 0.02 0.00 -0.02 5 6 -0.01 -0.09 -0.11 0.07 0.11 -0.06 -0.03 -0.04 -0.01 6 6 0.01 0.02 0.15 -0.01 -0.07 0.01 0.06 -0.02 0.04 7 1 -0.19 0.18 -0.12 -0.17 0.12 -0.10 -0.14 0.33 0.06 8 1 0.20 0.24 0.15 0.18 -0.20 -0.01 -0.08 0.21 0.07 9 1 -0.19 -0.21 -0.14 0.32 0.29 -0.03 -0.24 -0.08 -0.04 10 8 -0.00 0.01 0.02 -0.03 -0.01 0.02 0.00 0.01 0.01 11 1 -0.03 0.01 -0.07 -0.14 0.17 -0.06 0.01 -0.03 -0.02 12 1 0.04 -0.09 -0.00 0.19 -0.09 -0.00 -0.02 -0.03 0.00 13 1 0.06 -0.16 0.01 0.01 -0.25 0.11 0.12 0.05 -0.01 14 1 -0.02 0.17 -0.18 -0.13 -0.02 -0.02 0.03 -0.01 0.01 15 1 -0.01 -0.28 -0.13 -0.17 0.28 -0.06 -0.20 0.03 0.06 16 6 -0.01 0.05 0.05 0.05 -0.07 0.04 0.01 -0.03 -0.05 17 1 -0.05 -0.11 -0.10 0.23 0.18 -0.11 0.03 0.08 0.07 18 1 0.18 0.11 -0.13 -0.23 -0.01 -0.06 -0.10 -0.07 0.07 19 1 -0.10 -0.18 0.02 -0.24 0.05 0.04 0.10 0.14 -0.02 20 1 -0.22 0.13 0.12 -0.15 -0.09 -0.00 0.02 -0.18 -0.08 21 1 0.10 -0.01 -0.16 0.08 -0.08 -0.14 -0.14 -0.28 -0.03 22 1 -0.08 0.29 -0.07 0.00 0.07 -0.05 -0.39 -0.03 0.01 23 1 0.14 -0.13 0.16 0.13 0.02 -0.00 0.55 0.01 -0.02 31 32 33 A A A Frequencies -- 1293.1194 1307.9214 1317.4651 Red. masses -- 1.2725 1.2785 1.3289 Frc consts -- 1.2537 1.2886 1.3590 IR Inten -- 4.6794 9.6321 1.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 0.03 -0.02 0.04 -0.02 0.01 -0.02 2 6 0.02 0.02 0.01 -0.01 0.02 -0.04 0.03 0.00 0.03 3 6 -0.03 -0.02 -0.09 -0.01 -0.01 -0.00 -0.06 0.03 -0.03 4 6 0.03 0.01 0.04 -0.08 0.01 0.05 -0.08 0.00 -0.04 5 6 -0.02 -0.03 0.01 0.01 -0.03 -0.08 -0.03 -0.03 0.08 6 6 0.02 0.02 -0.04 -0.01 -0.00 0.03 0.03 -0.01 -0.02 7 1 0.15 -0.13 0.05 0.09 -0.23 -0.07 -0.11 0.26 0.06 8 1 -0.20 0.16 -0.02 -0.15 0.42 0.06 0.01 -0.14 -0.03 9 1 0.07 0.21 0.02 0.27 -0.02 -0.06 0.08 -0.08 0.10 10 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 11 1 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.09 -0.09 0.06 12 1 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.11 0.08 -0.01 13 1 0.28 -0.06 0.03 -0.04 -0.15 0.02 0.64 0.05 -0.04 14 1 -0.33 0.06 -0.07 0.63 0.06 -0.05 0.27 -0.05 0.08 15 1 -0.15 -0.01 -0.09 0.16 0.30 0.02 0.45 -0.05 -0.05 16 6 0.01 0.01 0.02 0.01 -0.01 0.03 0.02 -0.02 0.04 17 1 0.01 -0.03 -0.07 0.05 0.02 -0.04 0.09 0.05 -0.08 18 1 -0.00 0.04 -0.07 0.01 0.02 -0.04 -0.03 0.04 -0.09 19 1 -0.03 -0.02 0.01 -0.07 -0.03 0.02 -0.10 -0.00 0.03 20 1 0.27 0.50 0.04 0.10 -0.01 -0.04 -0.10 -0.06 0.01 21 1 -0.22 -0.40 -0.04 -0.11 -0.09 0.04 -0.00 -0.08 -0.04 22 1 0.12 -0.13 0.06 -0.19 -0.06 0.03 0.21 0.03 -0.01 23 1 0.05 0.01 -0.02 -0.09 0.01 -0.01 -0.02 0.00 -0.00 34 35 36 A A A Frequencies -- 1337.8885 1346.3913 1369.4549 Red. masses -- 1.2945 1.1872 1.2572 Frc consts -- 1.3652 1.2679 1.3891 IR Inten -- 0.2510 3.6787 13.6166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 0.04 0.01 0.01 -0.11 0.02 0.01 2 6 -0.04 -0.08 -0.04 0.00 0.03 0.03 0.02 -0.01 0.02 3 6 -0.02 -0.08 -0.01 0.02 0.02 0.01 0.03 -0.00 0.01 4 6 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 5 6 0.01 -0.02 -0.00 0.01 -0.05 -0.02 -0.02 0.03 -0.02 6 6 0.03 -0.04 -0.01 0.03 -0.06 -0.04 0.06 -0.05 -0.01 7 1 -0.11 0.21 0.02 -0.17 0.30 -0.00 -0.02 0.01 -0.09 8 1 -0.10 0.11 0.01 -0.24 0.17 -0.02 -0.36 0.40 0.04 9 1 -0.29 0.19 -0.04 -0.33 0.55 -0.07 0.27 -0.30 0.02 10 8 0.00 -0.00 0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 11 1 -0.02 0.02 -0.03 -0.05 0.04 -0.06 0.01 -0.02 0.01 12 1 0.03 -0.05 0.01 0.06 -0.09 0.02 -0.02 0.01 -0.02 13 1 0.00 0.02 -0.01 -0.06 -0.02 -0.00 -0.06 0.02 0.01 14 1 -0.13 0.00 0.00 0.15 0.01 -0.00 -0.05 0.02 -0.05 15 1 0.31 0.50 0.02 -0.11 -0.17 -0.00 -0.16 -0.00 0.02 16 6 -0.00 0.02 0.04 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 17 1 0.04 -0.01 -0.10 -0.03 -0.01 0.04 -0.02 -0.00 0.03 18 1 0.10 0.07 -0.08 -0.02 -0.03 0.04 0.00 -0.03 0.05 19 1 -0.03 -0.08 0.03 0.01 0.01 -0.01 0.02 -0.01 -0.01 20 1 0.18 0.22 -0.01 -0.13 -0.10 0.02 -0.15 -0.11 0.00 21 1 0.23 0.42 0.06 -0.06 -0.08 0.01 0.13 0.17 0.02 22 1 -0.03 -0.03 0.00 0.19 -0.01 0.00 0.61 -0.06 0.00 23 1 0.20 0.10 -0.08 -0.43 0.04 -0.03 0.12 0.02 -0.00 37 38 39 A A A Frequencies -- 1377.1052 1389.9645 1394.1269 Red. masses -- 1.2860 1.4181 1.4884 Frc consts -- 1.4369 1.6142 1.7045 IR Inten -- 16.8137 2.1702 9.6449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.10 -0.04 0.00 -0.06 0.01 0.00 2 6 0.01 0.06 -0.01 0.06 0.05 0.01 -0.04 -0.09 0.01 3 6 0.07 -0.09 -0.01 -0.08 -0.01 0.02 0.08 0.09 0.00 4 6 -0.06 0.02 0.02 0.02 0.01 -0.01 -0.07 0.00 0.00 5 6 0.02 -0.00 0.02 0.04 -0.03 -0.03 0.02 -0.04 -0.02 6 6 -0.02 0.03 -0.01 -0.03 0.07 -0.01 -0.02 0.05 -0.00 7 1 0.08 -0.11 0.02 0.26 -0.35 0.05 0.14 -0.15 0.08 8 1 0.09 -0.13 -0.02 0.07 -0.07 -0.02 0.12 -0.06 -0.01 9 1 -0.16 0.07 -0.00 -0.31 0.25 -0.09 -0.15 0.22 -0.05 10 8 0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 11 1 0.02 -0.00 0.03 -0.06 0.06 -0.06 -0.01 0.01 -0.02 12 1 0.01 0.01 0.01 0.05 -0.07 0.01 0.01 -0.03 0.01 13 1 0.44 -0.14 0.00 -0.24 -0.01 -0.02 0.18 -0.07 -0.00 14 1 -0.03 -0.00 0.07 0.04 -0.01 0.02 0.38 -0.02 0.05 15 1 -0.48 0.51 0.04 0.40 0.03 0.02 -0.29 -0.34 -0.02 16 6 -0.01 0.02 -0.01 0.03 -0.00 0.01 -0.05 -0.04 -0.01 17 1 -0.04 -0.05 -0.04 0.02 -0.00 0.01 0.05 0.16 0.03 18 1 0.02 -0.02 0.08 -0.04 0.02 -0.03 0.12 -0.03 -0.03 19 1 0.06 -0.12 -0.02 -0.09 0.01 0.01 0.13 0.15 0.01 20 1 -0.10 -0.35 -0.04 -0.18 -0.23 -0.02 0.16 0.27 0.03 21 1 0.01 0.04 -0.03 -0.05 -0.14 -0.02 0.19 0.26 -0.03 22 1 0.09 0.07 -0.00 0.38 0.05 0.01 0.13 -0.01 -0.00 23 1 -0.01 -0.02 -0.01 0.28 -0.04 -0.02 0.35 -0.00 -0.00 40 41 42 A A A Frequencies -- 1405.5201 1411.4098 1483.2325 Red. masses -- 1.5286 1.2302 1.0817 Frc consts -- 1.7792 1.4439 1.4020 IR Inten -- 8.7368 3.0152 3.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.02 -0.02 2 6 0.00 0.00 -0.00 0.02 0.03 0.00 0.05 -0.02 -0.04 3 6 0.01 -0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 4 6 0.06 0.04 0.03 0.02 -0.00 -0.00 -0.01 -0.02 0.01 5 6 -0.12 -0.14 0.01 0.01 0.02 -0.00 0.00 -0.01 -0.00 6 6 0.03 0.05 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 7 1 -0.04 0.22 0.08 -0.01 -0.01 -0.03 0.04 0.01 0.12 8 1 0.07 -0.27 -0.03 -0.04 0.02 0.00 0.13 0.02 -0.01 9 1 0.64 0.45 0.11 -0.02 -0.06 -0.00 -0.01 0.04 -0.00 10 8 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.06 -0.09 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 12 1 -0.12 0.04 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.26 -0.04 0.02 -0.05 -0.00 0.00 0.04 0.20 0.04 14 1 0.07 0.10 -0.08 -0.10 -0.01 0.01 0.04 0.08 -0.19 15 1 -0.05 0.11 0.03 0.05 0.06 -0.00 -0.02 0.02 0.00 16 6 -0.02 0.00 -0.00 -0.11 -0.06 0.04 -0.01 0.02 0.00 17 1 0.01 0.04 -0.01 0.28 0.40 -0.26 0.07 0.00 -0.22 18 1 0.08 -0.01 0.02 0.48 0.08 -0.27 -0.09 -0.06 0.18 19 1 0.07 -0.02 -0.00 0.48 0.26 0.07 0.17 -0.26 -0.02 20 1 -0.04 -0.10 -0.01 -0.09 -0.10 -0.01 -0.45 0.25 -0.04 21 1 0.04 0.07 -0.00 -0.07 -0.09 0.02 -0.14 0.04 0.49 22 1 0.03 0.11 0.00 0.01 0.00 -0.00 -0.02 -0.26 -0.06 23 1 0.13 0.01 -0.06 -0.10 -0.01 0.01 0.03 -0.11 0.24 43 44 45 A A A Frequencies -- 1486.0713 1489.8975 1491.2583 Red. masses -- 1.0955 1.0490 1.0711 Frc consts -- 1.4254 1.3720 1.4034 IR Inten -- 4.8214 9.7164 6.3815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 -0.02 0.01 0.00 0.04 -0.02 2 6 -0.03 0.02 0.03 0.01 -0.01 -0.01 0.01 0.01 -0.01 3 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.04 -0.01 4 6 -0.00 -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.03 -0.03 -0.04 0.01 0.01 0.01 -0.01 -0.00 -0.01 7 1 0.10 0.07 0.41 -0.03 -0.03 -0.14 0.03 0.04 0.14 8 1 0.34 0.26 -0.03 -0.11 -0.08 0.01 0.12 0.05 -0.01 9 1 0.01 0.00 -0.00 -0.02 -0.02 0.00 0.02 0.03 0.01 10 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 12 1 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 13 1 0.01 0.34 0.06 0.05 -0.03 -0.00 0.02 0.03 0.01 14 1 0.01 0.13 -0.32 -0.03 -0.01 0.02 -0.03 0.03 -0.04 15 1 0.04 0.01 -0.00 0.04 0.03 -0.03 -0.03 0.10 0.00 16 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.04 0.02 -0.03 -0.01 17 1 0.08 0.17 0.02 0.09 0.42 0.40 -0.12 0.00 0.42 18 1 0.13 -0.09 0.21 0.44 -0.18 0.36 0.18 0.10 -0.29 19 1 -0.01 -0.19 -0.02 -0.33 -0.20 -0.05 -0.33 0.43 0.03 20 1 0.28 -0.19 0.02 -0.12 0.12 -0.01 -0.09 -0.01 -0.01 21 1 0.09 -0.04 -0.33 -0.06 -0.02 0.15 -0.02 0.03 0.08 22 1 0.05 -0.05 -0.01 -0.03 0.14 0.03 0.01 -0.38 -0.08 23 1 -0.03 -0.01 0.04 -0.00 0.05 -0.13 -0.01 -0.15 0.36 46 47 48 A A A Frequencies -- 1491.6136 1514.5511 1664.8963 Red. masses -- 1.0863 1.1091 1.0812 Frc consts -- 1.4240 1.4990 1.7658 IR Inten -- 16.6976 12.2976 175.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 2 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 3 6 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.03 0.02 -0.02 -0.05 0.03 0.00 0.00 -0.00 5 6 0.01 0.01 0.00 0.02 -0.02 0.00 -0.00 -0.02 -0.01 6 6 -0.02 -0.02 -0.01 0.03 0.05 0.03 0.00 0.00 0.00 7 1 0.03 0.01 0.15 -0.09 -0.10 -0.45 0.00 0.01 0.02 8 1 0.13 0.09 -0.01 -0.35 -0.33 0.02 0.01 0.02 0.00 9 1 -0.01 -0.03 0.00 -0.06 0.05 -0.01 -0.04 0.03 -0.02 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.01 -0.03 11 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.27 -0.15 0.63 12 1 0.00 0.01 0.00 0.01 0.00 0.00 0.70 0.13 -0.01 13 1 0.05 0.30 0.05 0.06 0.48 0.09 -0.03 0.01 -0.01 14 1 0.01 0.12 -0.27 0.07 0.18 -0.44 0.01 0.00 -0.00 15 1 -0.07 0.03 0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 16 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.09 -0.11 0.10 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 18 1 -0.03 0.10 -0.25 -0.01 0.02 -0.04 -0.00 0.00 -0.00 19 1 -0.07 0.28 0.03 0.01 0.04 0.01 0.00 0.00 0.00 20 1 -0.20 0.11 -0.01 0.12 -0.08 0.01 -0.00 -0.00 0.00 21 1 -0.05 0.03 0.22 0.03 -0.00 -0.13 0.00 0.00 -0.00 22 1 -0.01 0.48 0.09 -0.02 -0.10 -0.02 0.00 -0.00 -0.00 23 1 -0.02 0.18 -0.44 0.03 -0.04 0.11 0.01 -0.00 0.00 49 50 51 A A A Frequencies -- 2995.3560 3008.8646 3019.7290 Red. masses -- 1.0800 1.0683 1.0386 Frc consts -- 5.7092 5.6983 5.5798 IR Inten -- 6.9558 43.1208 34.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 2 6 -0.01 0.00 0.03 0.03 -0.01 -0.06 0.00 -0.00 -0.01 3 6 -0.00 0.00 -0.07 -0.00 0.00 -0.03 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -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 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.03 0.00 -0.00 -0.02 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.02 10 8 -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 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.02 -0.15 0.00 0.02 -0.18 0.00 0.03 -0.29 14 1 -0.00 -0.00 0.00 -0.00 0.04 0.03 0.00 0.12 0.06 15 1 0.01 -0.06 0.88 0.01 -0.03 0.37 0.00 0.00 -0.01 16 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.03 0.02 -0.02 17 1 -0.04 0.02 -0.01 0.04 -0.02 0.02 -0.39 0.24 -0.15 18 1 0.00 -0.04 -0.02 -0.00 0.05 0.02 0.00 -0.46 -0.21 19 1 0.00 0.01 -0.07 0.00 0.01 -0.13 -0.01 -0.05 0.63 20 1 0.02 0.02 -0.42 -0.04 -0.04 0.80 -0.00 -0.00 0.08 21 1 0.04 -0.03 0.03 -0.27 0.17 -0.12 -0.01 0.01 -0.00 22 1 -0.00 -0.00 0.02 -0.00 0.03 -0.17 -0.00 0.00 -0.01 23 1 -0.00 0.02 0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 52 53 54 A A A Frequencies -- 3026.8559 3027.7650 3035.0651 Red. masses -- 1.0631 1.0660 1.0616 Frc consts -- 5.7385 5.7577 5.7614 IR Inten -- 67.1611 1.3728 39.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 0.02 -0.01 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 3 6 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 4 6 -0.00 0.03 -0.04 -0.00 -0.02 0.03 0.00 0.00 -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 0.00 0.02 0.00 0.00 0.02 -0.03 -0.01 -0.05 7 1 -0.08 -0.05 0.04 -0.03 -0.02 0.02 0.35 0.22 -0.16 8 1 -0.01 0.02 -0.30 -0.01 0.01 -0.26 0.03 -0.05 0.78 9 1 0.00 -0.00 -0.04 -0.01 0.00 0.04 0.01 0.00 -0.05 10 8 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 0.00 -0.01 0.00 -0.00 0.00 13 1 0.00 -0.08 0.66 -0.00 0.06 -0.48 -0.00 -0.01 0.10 14 1 0.00 -0.27 -0.14 -0.00 0.19 0.10 -0.00 -0.03 -0.02 15 1 0.00 -0.01 0.18 -0.00 0.01 -0.09 0.00 -0.00 0.01 16 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.12 0.07 -0.04 0.09 -0.05 0.03 -0.01 0.01 -0.00 18 1 0.00 -0.14 -0.06 -0.00 0.10 0.04 -0.00 -0.02 -0.01 19 1 -0.00 -0.01 0.14 0.00 0.01 -0.10 -0.00 -0.00 0.02 20 1 -0.00 -0.01 0.13 0.00 -0.00 -0.03 -0.00 -0.00 0.06 21 1 -0.14 0.09 -0.06 -0.11 0.07 -0.05 -0.10 0.06 -0.04 22 1 -0.00 -0.06 0.42 -0.00 -0.10 0.71 0.00 -0.04 0.29 23 1 -0.00 -0.14 -0.08 -0.00 -0.23 -0.13 -0.01 -0.23 -0.12 55 56 57 A A A Frequencies -- 3060.9750 3079.5984 3079.9394 Red. masses -- 1.0960 1.1004 1.0976 Frc consts -- 6.0505 6.1487 6.1346 IR Inten -- 57.9079 15.7034 67.7682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 0.03 0.03 -0.00 -0.06 -0.05 2 6 -0.06 0.04 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 3 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.02 0.02 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 0.00 0.00 0.00 -0.02 -0.01 0.01 7 1 0.05 0.03 -0.02 -0.05 -0.03 0.02 0.20 0.12 -0.08 8 1 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.00 0.04 10 8 -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 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.01 0.00 0.01 -0.10 0.00 0.00 -0.03 14 1 -0.00 -0.04 -0.02 0.00 -0.25 -0.12 0.00 -0.10 -0.05 15 1 0.00 -0.00 0.09 -0.00 -0.01 0.08 0.00 -0.00 0.05 16 6 0.00 -0.00 0.01 -0.02 -0.02 -0.07 -0.01 -0.01 -0.03 17 1 -0.04 0.03 -0.01 0.21 -0.13 0.06 0.10 -0.06 0.03 18 1 0.00 -0.03 -0.01 -0.00 0.48 0.20 -0.00 0.22 0.09 19 1 0.00 0.01 -0.09 -0.02 -0.06 0.61 -0.01 -0.03 0.30 20 1 -0.03 -0.01 0.34 0.00 0.00 -0.01 -0.01 -0.00 0.11 21 1 0.72 -0.45 0.28 0.04 -0.03 0.02 0.02 -0.02 0.01 22 1 -0.00 -0.02 0.17 -0.00 0.03 -0.14 -0.00 -0.06 0.30 23 1 -0.00 -0.12 -0.06 -0.01 -0.36 -0.17 0.02 0.72 0.35 58 59 60 A A A Frequencies -- 3085.5916 3087.3276 3088.0744 Red. masses -- 1.0995 1.1017 1.1015 Frc consts -- 6.1679 6.1870 6.1889 IR Inten -- 46.3178 21.4670 52.0804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 2 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 4 6 0.00 -0.04 -0.04 0.00 -0.04 -0.04 0.00 0.03 0.03 5 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.04 0.03 -0.04 -0.04 -0.02 0.04 0.02 0.01 -0.02 7 1 -0.48 -0.29 0.19 0.44 0.27 -0.18 -0.19 -0.12 0.08 8 1 0.02 -0.01 0.29 -0.02 0.02 -0.30 0.01 -0.01 0.13 9 1 0.03 0.00 -0.24 -0.00 -0.00 0.02 -0.00 0.00 0.02 10 8 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 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.03 0.22 0.00 -0.03 0.21 -0.00 0.02 -0.15 14 1 -0.01 0.52 0.25 -0.00 0.45 0.22 0.01 -0.35 -0.17 15 1 0.00 -0.00 0.08 0.00 -0.01 0.07 -0.00 0.00 -0.02 16 6 -0.01 0.00 -0.02 -0.03 0.03 -0.02 -0.04 0.07 0.00 17 1 0.15 -0.09 0.05 0.37 -0.21 0.13 0.53 -0.30 0.19 18 1 -0.00 0.09 0.03 -0.01 -0.19 -0.09 -0.01 -0.52 -0.23 19 1 -0.01 -0.02 0.20 -0.01 -0.01 0.17 -0.01 0.01 0.03 20 1 -0.00 -0.00 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.02 21 1 0.06 -0.03 0.02 0.02 -0.01 0.01 0.02 -0.01 0.01 22 1 0.00 -0.02 0.13 -0.00 0.02 -0.12 0.00 -0.01 0.05 23 1 0.00 0.08 0.04 -0.00 -0.11 -0.05 0.00 0.05 0.02 61 62 63 A A A Frequencies -- 3128.7341 3643.9309 3721.4032 Red. masses -- 1.0905 1.0426 1.0873 Frc consts -- 6.2892 8.1568 8.8715 IR Inten -- 17.7692 215.6291 305.9615 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 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 -0.00 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.11 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.01 -0.00 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.13 0.01 0.95 0.00 -0.00 0.01 0.00 -0.00 0.01 10 8 -0.00 0.00 0.00 -0.04 -0.01 -0.03 0.04 0.03 -0.06 11 1 -0.01 0.00 -0.00 0.59 0.29 -0.22 -0.62 -0.31 0.20 12 1 0.01 -0.00 -0.01 0.00 -0.14 0.71 0.02 -0.11 0.68 13 1 -0.00 -0.02 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.12 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.04 -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 0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.00 -0.01 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 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 -- 623.426213 1164.656890 1656.837223 X 0.999510 0.031292 0.000841 Y -0.031286 0.999492 -0.006066 Z -0.001030 0.006037 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13893 0.07437 0.05228 Rotational constants (GHZ): 2.89488 1.54959 1.08927 Zero-point vibrational energy 562869.7 (Joules/Mol) 134.52908 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.03 214.27 230.22 335.81 358.84 (Kelvin) 396.00 505.84 554.72 592.01 653.13 669.93 754.89 989.26 1127.53 1137.78 1232.00 1257.07 1277.59 1285.08 1369.20 1395.79 1425.91 1447.52 1503.63 1576.59 1581.53 1603.53 1708.35 1716.96 1780.20 1860.51 1881.81 1895.54 1924.92 1937.16 1970.34 1981.35 1999.85 2005.84 2022.23 2030.70 2134.04 2138.13 2143.63 2145.59 2146.10 2179.10 2395.41 4309.65 4329.09 4344.72 4354.97 4356.28 4366.78 4404.06 4430.86 4431.35 4439.48 4441.98 4443.05 4501.55 5242.80 5354.27 Zero-point correction= 0.214386 (Hartree/Particle) Thermal correction to Energy= 0.223300 Thermal correction to Enthalpy= 0.224244 Thermal correction to Gibbs Free Energy= 0.181517 Sum of electronic and zero-point Energies= -350.716597 Sum of electronic and thermal Energies= -350.707683 Sum of electronic and thermal Enthalpies= -350.706739 Sum of electronic and thermal Free Energies= -350.749466 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.123 34.899 89.927 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.577 Vibrational 138.345 28.938 21.212 Vibration 1 0.609 1.934 3.119 Vibration 2 0.618 1.904 2.686 Vibration 3 0.622 1.891 2.550 Vibration 4 0.654 1.790 1.853 Vibration 5 0.662 1.764 1.735 Vibration 6 0.677 1.719 1.563 Vibration 7 0.728 1.572 1.159 Vibration 8 0.754 1.501 1.017 Vibration 9 0.775 1.445 0.921 Vibration 10 0.812 1.352 0.784 Vibration 11 0.823 1.326 0.750 Vibration 12 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.322184D-83 -83.491896 -192.247194 Total V=0 0.131405D+16 15.118612 34.811891 Vib (Bot) 0.169041D-96 -96.772009 -222.825785 Vib (Bot) 1 0.171964D+01 0.235436 0.542112 Vib (Bot) 2 0.136194D+01 0.134158 0.308909 Vib (Bot) 3 0.126343D+01 0.101550 0.233827 Vib (Bot) 4 0.842593D+00 -0.074382 -0.171271 Vib (Bot) 5 0.782752D+00 -0.106376 -0.244939 Vib (Bot) 6 0.700290D+00 -0.154722 -0.356261 Vib (Bot) 7 0.524237D+00 -0.280472 -0.645811 Vib (Bot) 8 0.467130D+00 -0.330562 -0.761147 Vib (Bot) 9 0.429504D+00 -0.367032 -0.845123 Vib (Bot) 10 0.376552D+00 -0.424175 -0.976698 Vib (Bot) 11 0.363584D+00 -0.439395 -1.011744 Vib (Bot) 12 0.306324D+00 -0.513819 -1.183113 Vib (V=0) 0.689443D+02 1.838499 4.233300 Vib (V=0) 1 0.229085D+01 0.359997 0.828923 Vib (V=0) 2 0.195082D+01 0.290217 0.668250 Vib (V=0) 3 0.185877D+01 0.269225 0.619913 Vib (V=0) 4 0.147978D+01 0.170196 0.391892 Vib (V=0) 5 0.142882D+01 0.154977 0.356847 Vib (V=0) 6 0.136047D+01 0.133689 0.307829 Vib (V=0) 7 0.122445D+01 0.087940 0.202490 Vib (V=0) 8 0.118426D+01 0.073447 0.169117 Vib (V=0) 9 0.115915D+01 0.064138 0.147684 Vib (V=0) 10 0.112593D+01 0.051512 0.118612 Vib (V=0) 11 0.111822D+01 0.048526 0.111736 Vib (V=0) 12 0.108637D+01 0.035979 0.082845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.392624D+06 5.593977 12.880608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009847 0.000039282 -0.000014660 2 6 -0.000019064 0.000017768 0.000002354 3 6 0.000021831 0.000027893 -0.000010473 4 6 -0.000031529 -0.000050572 0.000029271 5 6 0.000065772 0.000026596 -0.000030813 6 6 -0.000017386 -0.000033583 0.000003119 7 1 0.000008795 -0.000001618 -0.000007055 8 1 0.000010288 0.000005059 -0.000010974 9 1 -0.000006674 -0.000027872 0.000004102 10 8 -0.000004705 -0.000051317 0.000044516 11 1 0.000025706 -0.000042829 -0.000030601 12 1 0.000010952 -0.000002293 0.000005406 13 1 0.000012648 0.000009788 0.000006495 14 1 0.000002636 -0.000005596 0.000003755 15 1 -0.000013976 -0.000004150 0.000005391 16 6 -0.000011915 0.000008331 0.000006892 17 1 -0.000020980 0.000017433 -0.000000212 18 1 -0.000012949 0.000002170 0.000008960 19 1 -0.000006037 0.000014709 0.000000815 20 1 -0.000000977 0.000017645 -0.000006804 21 1 -0.000008425 0.000021424 -0.000004449 22 1 -0.000008305 0.000003549 0.000002672 23 1 -0.000005552 0.000008184 -0.000007708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065772 RMS 0.000020300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053686 RMS 0.000008611 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 --- 0.00064 0.00249 0.00424 0.00459 0.00574 Eigenvalues --- 0.01450 0.01594 0.02264 0.03159 0.03536 Eigenvalues --- 0.03660 0.03806 0.03839 0.03965 0.04291 Eigenvalues --- 0.04460 0.04516 0.04573 0.04736 0.04876 Eigenvalues --- 0.05435 0.05676 0.05827 0.06410 0.06628 Eigenvalues --- 0.07066 0.07451 0.07827 0.08092 0.10276 Eigenvalues --- 0.11382 0.11601 0.11877 0.12121 0.13149 Eigenvalues --- 0.14561 0.14699 0.15164 0.18380 0.19982 Eigenvalues --- 0.20795 0.23324 0.24359 0.25015 0.26479 Eigenvalues --- 0.27833 0.28702 0.29829 0.32186 0.32269 Eigenvalues --- 0.32650 0.32731 0.32885 0.32953 0.33137 Eigenvalues --- 0.33342 0.33714 0.33820 0.33960 0.34126 Eigenvalues --- 0.34659 0.48731 0.48913 Angle between quadratic step and forces= 81.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00117985 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89405 0.00001 0.00000 0.00003 0.00003 2.89408 R2 2.91374 -0.00004 0.00000 -0.00020 -0.00020 2.91354 R3 2.06851 -0.00000 0.00000 0.00001 0.00001 2.06851 R4 2.06247 0.00000 0.00000 0.00002 0.00002 2.06248 R5 2.90119 0.00001 0.00000 0.00006 0.00006 2.90126 R6 2.07186 -0.00000 0.00000 -0.00001 -0.00001 2.07185 R7 2.06572 -0.00001 0.00000 -0.00002 -0.00002 2.06570 R8 2.92169 -0.00005 0.00000 -0.00023 -0.00023 2.92146 R9 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R10 2.88965 0.00001 0.00000 0.00002 0.00002 2.88967 R11 2.85005 0.00002 0.00000 0.00012 0.00012 2.85017 R12 2.07143 0.00001 0.00000 0.00004 0.00004 2.07147 R13 2.06235 0.00000 0.00000 0.00001 0.00001 2.06236 R14 2.85101 0.00002 0.00000 0.00013 0.00013 2.85114 R15 2.05595 0.00000 0.00000 0.00003 0.00003 2.05598 R16 2.96084 -0.00005 0.00000 -0.00063 -0.00063 2.96021 R17 2.06321 0.00000 0.00000 -0.00001 -0.00001 2.06320 R18 2.06757 0.00000 0.00000 0.00003 0.00003 2.06760 R19 1.84496 0.00003 0.00000 0.00007 0.00007 1.84502 R20 1.84510 0.00002 0.00000 0.00006 0.00006 1.84517 R21 2.06410 -0.00000 0.00000 -0.00001 -0.00001 2.06409 R22 2.06461 0.00000 0.00000 0.00001 0.00001 2.06462 R23 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 A1 1.94877 0.00000 0.00000 0.00002 0.00002 1.94879 A2 1.91647 -0.00000 0.00000 -0.00005 -0.00005 1.91642 A3 1.93240 0.00000 0.00000 0.00001 0.00001 1.93241 A4 1.90764 -0.00000 0.00000 -0.00003 -0.00003 1.90761 A5 1.89397 0.00000 0.00000 0.00010 0.00010 1.89407 A6 1.86236 -0.00000 0.00000 -0.00005 -0.00005 1.86230 A7 1.95824 0.00000 0.00000 -0.00002 -0.00002 1.95822 A8 1.91262 0.00000 0.00000 0.00003 0.00003 1.91264 A9 1.91403 -0.00000 0.00000 -0.00004 -0.00004 1.91399 A10 1.90472 0.00000 0.00000 0.00001 0.00001 1.90474 A11 1.90930 -0.00000 0.00000 -0.00002 -0.00002 1.90928 A12 1.86243 0.00000 0.00000 0.00004 0.00004 1.86247 A13 1.92545 0.00000 0.00000 -0.00002 -0.00002 1.92544 A14 1.88370 -0.00000 0.00000 -0.00005 -0.00005 1.88365 A15 1.96013 0.00000 0.00000 -0.00001 -0.00001 1.96011 A16 1.87744 0.00000 0.00000 0.00003 0.00003 1.87747 A17 1.92814 -0.00000 0.00000 0.00008 0.00008 1.92823 A18 1.88610 0.00000 0.00000 -0.00003 -0.00003 1.88608 A19 1.90825 -0.00000 0.00000 -0.00003 -0.00003 1.90822 A20 1.90101 0.00000 0.00000 0.00014 0.00014 1.90114 A21 1.92710 0.00000 0.00000 0.00010 0.00010 1.92719 A22 1.91635 0.00001 0.00000 0.00007 0.00007 1.91642 A23 1.92369 -0.00000 0.00000 -0.00012 -0.00012 1.92358 A24 1.88722 -0.00001 0.00000 -0.00016 -0.00016 1.88706 A25 2.00122 0.00000 0.00000 -0.00009 -0.00009 2.00112 A26 1.95704 -0.00000 0.00000 -0.00011 -0.00011 1.95693 A27 1.85180 -0.00000 0.00000 0.00014 0.00014 1.85194 A28 1.96640 -0.00000 0.00000 -0.00010 -0.00010 1.96629 A29 1.92433 -0.00000 0.00000 -0.00003 -0.00003 1.92430 A30 1.74119 0.00001 0.00000 0.00027 0.00027 1.74146 A31 1.88635 -0.00000 0.00000 0.00012 0.00012 1.88647 A32 1.92787 0.00000 0.00000 0.00010 0.00010 1.92797 A33 1.91118 -0.00000 0.00000 -0.00004 -0.00004 1.91114 A34 1.93422 0.00000 0.00000 0.00000 0.00000 1.93422 A35 1.91685 0.00000 0.00000 -0.00010 -0.00010 1.91674 A36 1.88747 -0.00000 0.00000 -0.00009 -0.00009 1.88738 A37 1.96199 -0.00002 0.00000 -0.00023 -0.00023 1.96176 A38 1.96427 -0.00001 0.00000 0.00007 0.00007 1.96435 A39 1.88684 0.00001 0.00000 0.00008 0.00008 1.88692 A40 1.93068 -0.00001 0.00000 -0.00004 -0.00004 1.93064 A41 1.94214 0.00000 0.00000 0.00002 0.00002 1.94216 A42 1.93636 0.00000 0.00000 0.00003 0.00003 1.93639 A43 1.88389 0.00000 0.00000 0.00001 0.00001 1.88389 A44 1.88366 0.00000 0.00000 -0.00001 -0.00001 1.88365 A45 1.88500 -0.00000 0.00000 -0.00001 -0.00001 1.88498 D1 -0.96682 -0.00000 0.00000 0.00010 0.00010 -0.96672 D2 1.15190 0.00000 0.00000 0.00012 0.00012 1.15202 D3 -3.09235 0.00000 0.00000 0.00016 0.00016 -3.09218 D4 1.15196 -0.00000 0.00000 0.00004 0.00004 1.15200 D5 -3.01251 -0.00000 0.00000 0.00006 0.00006 -3.01245 D6 -0.97357 0.00000 0.00000 0.00010 0.00010 -0.97347 D7 -3.07922 -0.00001 0.00000 -0.00005 -0.00005 -3.07927 D8 -0.96050 -0.00000 0.00000 -0.00003 -0.00003 -0.96053 D9 1.07844 -0.00000 0.00000 0.00001 0.00001 1.07845 D10 0.95525 -0.00000 0.00000 -0.00016 -0.00016 0.95510 D11 3.07396 -0.00000 0.00000 -0.00002 -0.00002 3.07394 D12 -1.13239 -0.00000 0.00000 -0.00008 -0.00008 -1.13247 D13 -1.16863 -0.00000 0.00000 -0.00009 -0.00009 -1.16872 D14 0.95007 0.00000 0.00000 0.00006 0.00006 0.95013 D15 3.02692 -0.00000 0.00000 -0.00001 -0.00001 3.02690 D16 3.08986 0.00000 0.00000 -0.00006 -0.00006 3.08980 D17 -1.07462 0.00000 0.00000 0.00008 0.00008 -1.07454 D18 1.00222 -0.00000 0.00000 0.00001 0.00001 1.00223 D19 0.95091 0.00000 0.00000 0.00014 0.00014 0.95105 D20 -1.09578 0.00000 0.00000 0.00015 0.00015 -1.09563 D21 3.11020 0.00000 0.00000 0.00023 0.00023 3.11043 D22 -1.17233 0.00000 0.00000 0.00011 0.00011 -1.17222 D23 3.06416 0.00000 0.00000 0.00012 0.00012 3.06428 D24 0.98696 -0.00000 0.00000 0.00020 0.00020 0.98715 D25 3.07914 -0.00000 0.00000 0.00006 0.00006 3.07920 D26 1.03245 -0.00000 0.00000 0.00007 0.00007 1.03252 D27 -1.04476 -0.00000 0.00000 0.00015 0.00015 -1.04461 D28 -0.94820 -0.00000 0.00000 -0.00024 -0.00024 -0.94844 D29 1.14588 0.00000 0.00000 -0.00009 -0.00009 1.14580 D30 -3.06749 0.00000 0.00000 -0.00014 -0.00014 -3.06763 D31 1.10237 -0.00000 0.00000 -0.00030 -0.00030 1.10207 D32 -3.08674 0.00000 0.00000 -0.00015 -0.00015 -3.08689 D33 -1.01693 -0.00000 0.00000 -0.00020 -0.00020 -1.01713 D34 -3.12589 -0.00000 0.00000 -0.00027 -0.00027 -3.12616 D35 -1.03181 0.00000 0.00000 -0.00012 -0.00012 -1.03193 D36 1.03800 -0.00000 0.00000 -0.00017 -0.00017 1.03783 D37 1.02456 -0.00000 0.00000 -0.00025 -0.00025 1.02432 D38 3.11858 -0.00000 0.00000 -0.00025 -0.00025 3.11833 D39 -1.06537 0.00000 0.00000 -0.00023 -0.00023 -1.06561 D40 -3.10083 -0.00000 0.00000 -0.00021 -0.00021 -3.10105 D41 -1.00682 -0.00000 0.00000 -0.00022 -0.00022 -1.00703 D42 1.09241 0.00000 0.00000 -0.00020 -0.00020 1.09221 D43 -1.05123 -0.00000 0.00000 -0.00015 -0.00015 -1.05138 D44 1.04279 -0.00000 0.00000 -0.00016 -0.00016 1.04263 D45 -3.14117 0.00000 0.00000 -0.00014 -0.00014 -3.14131 D46 1.02320 0.00000 0.00000 0.00005 0.00005 1.02325 D47 -1.24794 0.00000 0.00000 0.00039 0.00039 -1.24755 D48 -3.13173 -0.00000 0.00000 0.00005 0.00005 -3.13168 D49 -1.06144 -0.00000 0.00000 -0.00014 -0.00014 -1.06158 D50 2.95061 0.00000 0.00000 0.00019 0.00019 2.95081 D51 1.06682 -0.00000 0.00000 -0.00014 -0.00014 1.06668 D52 -3.13863 0.00000 0.00000 0.00008 0.00008 -3.13855 D53 0.87342 0.00000 0.00000 0.00042 0.00042 0.87383 D54 -1.01037 -0.00000 0.00000 0.00008 0.00008 -1.01029 D55 -1.01429 0.00000 0.00000 0.00012 0.00012 -1.01417 D56 -3.12906 -0.00000 0.00000 -0.00008 -0.00008 -3.12914 D57 1.06977 -0.00000 0.00000 0.00009 0.00009 1.06986 D58 1.25225 -0.00000 0.00000 -0.00022 -0.00022 1.25203 D59 -0.86252 -0.00000 0.00000 -0.00043 -0.00043 -0.86294 D60 -2.94687 -0.00000 0.00000 -0.00026 -0.00026 -2.94713 D61 -3.10258 0.00000 0.00000 0.00003 0.00003 -3.10255 D62 1.06584 0.00000 0.00000 -0.00018 -0.00018 1.06566 D63 -1.01852 0.00000 0.00000 -0.00001 -0.00001 -1.01852 D64 3.09549 -0.00000 0.00000 -0.00569 -0.00569 3.08980 D65 -1.05210 -0.00000 0.00000 -0.00570 -0.00570 -1.05780 D66 -1.01108 -0.00000 0.00000 -0.00573 -0.00573 -1.01681 D67 1.12452 -0.00000 0.00000 -0.00574 -0.00574 1.11877 D68 1.06071 -0.00000 0.00000 -0.00573 -0.00573 1.05499 D69 -3.08688 -0.00000 0.00000 -0.00573 -0.00573 -3.09261 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007248 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-1.033186D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5418 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.546 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5291 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5082 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0914 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5088 -DE/DX = 0.0 ! ! R15 R(5,9) 1.088 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5665 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9763 -DE/DX = 0.0 ! ! R20 R(10,12) 0.9764 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0923 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0925 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6575 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.8025 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.7192 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.298 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5223 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.7021 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1977 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.5863 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.6635 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.1333 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.394 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.7119 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.3194 -DE/DX = 0.0 ! ! A14 A(2,3,15) 107.9251 -DE/DX = 0.0 ! ! A15 A(2,3,16) 112.3063 -DE/DX = 0.0 ! ! A16 A(4,3,15) 107.5711 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.4793 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.0642 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3328 -DE/DX = 0.0 ! ! A20 A(3,4,13) 108.9276 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.4201 -DE/DX = 0.0 ! ! A22 A(5,4,13) 109.8028 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.2127 -DE/DX = 0.0 ! ! A24 A(13,4,14) 108.1209 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.656 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.1238 -DE/DX = 0.0 ! ! A27 A(4,5,10) 106.1082 -DE/DX = 0.0 ! ! A28 A(6,5,9) 112.6603 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.2541 -DE/DX = 0.0 ! ! A30 A(9,5,10) 99.778 -DE/DX = 0.0 ! ! A31 A(1,6,5) 108.0865 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4646 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.5001 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.8227 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.8214 -DE/DX = 0.0 ! ! A36 A(7,6,8) 108.1389 -DE/DX = 0.0 ! ! A37 A(5,10,11) 112.4007 -DE/DX = 0.0 ! ! A38 A(5,10,12) 112.5487 -DE/DX = 0.0 ! ! A39 A(11,10,12) 108.1127 -DE/DX = 0.0 ! ! A40 A(3,16,17) 110.6173 -DE/DX = 0.0 ! ! A41 A(3,16,18) 111.2776 -DE/DX = 0.0 ! ! A42 A(3,16,19) 110.9468 -DE/DX = 0.0 ! ! A43 A(17,16,18) 107.9392 -DE/DX = 0.0 ! ! A44 A(17,16,19) 107.9253 -DE/DX = 0.0 ! ! A45 A(18,16,19) 108.0016 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.389 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 66.006 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.1691 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.0045 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.6005 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.7756 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.429 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.034 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.7909 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7229 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.1238 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.8857 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -66.9625 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.4384 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 173.4289 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 177.0324 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.5668 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 57.4237 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.4912 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -62.7751 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 178.2143 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -67.1633 -DE/DX = 0.0 ! ! D23 D(20,2,3,15) 175.5704 -DE/DX = 0.0 ! ! D24 D(20,2,3,16) 56.5598 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.4251 -DE/DX = 0.0 ! ! D26 D(21,2,3,15) 59.1588 -DE/DX = 0.0 ! ! D27 D(21,2,3,16) -59.8518 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.3414 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 65.6493 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -175.7623 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 63.1438 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -176.8655 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -58.2771 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -179.1157 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -59.125 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 59.4634 -DE/DX = 0.0 ! ! D37 D(2,3,16,17) 58.6892 -DE/DX = 0.0 ! ! D38 D(2,3,16,18) 178.6674 -DE/DX = 0.0 ! ! D39 D(2,3,16,19) -61.0547 -DE/DX = 0.0 ! ! D40 D(4,3,16,17) -177.677 -DE/DX = 0.0 ! ! D41 D(4,3,16,18) -57.6988 -DE/DX = 0.0 ! ! D42 D(4,3,16,19) 62.5791 -DE/DX = 0.0 ! ! D43 D(15,3,16,17) -60.2398 -DE/DX = 0.0 ! ! D44 D(15,3,16,18) 59.7384 -DE/DX = 0.0 ! ! D45 D(15,3,16,19) -179.9837 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 58.6277 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -71.4794 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) -179.4318 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -60.824 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 169.0688 -DE/DX = 0.0 ! ! D51 D(13,4,5,10) 61.1164 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) -179.8259 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 50.0669 -DE/DX = 0.0 ! ! D54 D(14,4,5,10) -57.8855 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -58.1075 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -179.2864 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 61.2984 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 71.736 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -49.443 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.8582 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -177.763 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 61.0581 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -58.3571 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 177.0326 -DE/DX = 0.0 ! ! D65 D(4,5,10,12) -60.6073 -DE/DX = 0.0 ! ! D66 D(6,5,10,11) -58.2591 -DE/DX = 0.0 ! ! D67 D(6,5,10,12) 64.101 -DE/DX = 0.0 ! ! D68 D(9,5,10,11) 60.4462 -DE/DX = 0.0 ! ! D69 D(9,5,10,12) -177.1937 -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 0.361698D+01 0.919346D+01 0.306661D+02 x 0.154944D+01 0.393828D+01 0.131367D+02 y 0.214551D+01 0.545333D+01 0.181904D+02 z -0.246548D+01 -0.626664D+01 -0.209032D+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 0.109131D+03 0.161715D+02 0.179933D+02 aniso 0.180118D+02 0.266908D+01 0.296975D+01 xx 0.106985D+03 0.158536D+02 0.176395D+02 yx 0.694741D+01 0.102950D+01 0.114547D+01 yy 0.105380D+03 0.156158D+02 0.173749D+02 zx -0.115939D+01 -0.171805D+00 -0.191158D+00 zy -0.564031D+01 -0.835808D+00 -0.929962D+00 zz 0.115027D+03 0.170453D+02 0.189654D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00720004 0.00136843 -0.01929117 6 1.23488113 -1.71498505 -1.99080374 6 4.09661611 -1.96129631 -1.58249530 6 4.65995235 -2.84703773 1.14411307 6 3.38944397 -1.08583091 2.98985706 6 0.56028053 -0.89285224 2.69515075 1 -0.23197329 0.42638133 4.06947791 1 -0.30521035 -2.74447170 3.00704094 1 4.30580039 0.75320716 3.06175077 8 4.07257970 -2.09302308 5.68901460 1 3.39501103 -1.02373483 7.03117229 1 3.47693923 -3.81612867 5.97278788 1 3.92783107 -4.76902351 1.39071392 1 6.69409232 -2.88691377 1.48173238 1 4.93848824 -0.08199325 -1.81631042 6 5.32877716 -3.73979707 -3.49790387 1 4.99928848 -3.07478799 -5.42396255 1 7.36927654 -3.85757192 -3.20616067 1 4.55002215 -5.64788209 -3.34177626 1 0.37344743 -3.59770056 -1.91393438 1 0.87348078 -0.97334610 -3.88462961 1 0.66795221 1.94234497 -0.25488200 1 -2.05269788 0.04956958 -0.27887032 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.361698D+01 0.919346D+01 0.306661D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.361698D+01 0.919346D+01 0.306661D+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 0.109131D+03 0.161715D+02 0.179933D+02 aniso 0.180118D+02 0.266908D+01 0.296975D+01 xx 0.106399D+03 0.157667D+02 0.175429D+02 yx -0.534543D+01 -0.792111D+00 -0.881343D+00 yy 0.102068D+03 0.151249D+02 0.168287D+02 zx -0.505674D+00 -0.749332D-01 -0.833744D-01 zy 0.163208D+01 0.241850D+00 0.269094D+00 zz 0.118926D+03 0.176230D+02 0.196083D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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,-0.0076579781,-0.0060523064,0.0048967897\C,-0.0062 622163,-0.0060019274,1.5363588392\C,1.41571192,-0.0035932117,2.1151154 352\C,2.2285508556,1.1778737745,1.537335079\C,2.1888299071,1.121849216 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CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 2 hours 25 minutes 59.0 seconds. Elapsed time: 0 days 0 hours 12 minutes 11.4 seconds. File lengths (MBytes): RWF= 218 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:09:29 2021.