Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/562430/Gau-4653.inp" -scrdir="/scratch/webmo-13362/562430/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4654. 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 4-Feb-2021 ****************************************** ---------------------------------------------------------------------- #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; -------------------------------------------------- C7H14O trans (1S,3S)-3-methylcylcohexanol isomer 2 -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 C 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 15 B16 3 A15 2 D14 0 H 15 B17 3 A16 2 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53537 B2 1.53833 B3 1.53895 B4 1.53718 B5 1.53488 B6 1.11631 B7 1.11601 B8 1.41017 B9 0.94217 B10 1.11892 B11 1.11556 B12 1.11597 B13 1.11772 B14 1.53753 B15 1.11434 B16 1.11438 B17 1.11399 B18 1.11562 B19 1.11632 B20 1.11586 B21 1.1167 A1 111.2497 A2 110.29724 A3 112.36627 A4 110.89925 A5 110.10437 A6 109.12953 A7 109.54195 A8 107.44901 A9 109.88896 A10 109.0389 A11 110.05455 A12 108.27646 A13 110.94244 A14 111.18749 A15 111.15004 A16 111.28954 A17 109.33932 A18 109.56354 A19 109.57015 A20 109.8636 D1 56.21547 D2 -54.70713 D3 -57.1839 D4 178.18664 D5 -64.72015 D6 67.70837 D7 57.46073 D8 -175.69364 D9 65.90321 D10 -177.04268 D11 -62.5237 D12 179.48741 D13 58.66954 D14 178.35385 D15 -61.48365 D16 63.92999 D17 -178.95078 D18 64.10184 D19 -178.75354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 estimate D2E/DX2 ! ! R2 R(1,6) 1.5349 estimate D2E/DX2 ! ! R3 R(1,21) 1.1159 estimate D2E/DX2 ! ! R4 R(1,22) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5383 estimate D2E/DX2 ! ! R6 R(2,19) 1.1156 estimate D2E/DX2 ! ! R7 R(2,20) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5389 estimate D2E/DX2 ! ! R9 R(3,14) 1.1177 estimate D2E/DX2 ! ! R10 R(3,15) 1.5375 estimate D2E/DX2 ! ! R11 R(4,5) 1.5372 estimate D2E/DX2 ! ! R12 R(4,12) 1.1156 estimate D2E/DX2 ! ! R13 R(4,13) 1.116 estimate D2E/DX2 ! ! R14 R(5,6) 1.536 estimate D2E/DX2 ! ! R15 R(5,9) 1.4102 estimate D2E/DX2 ! ! R16 R(5,11) 1.1189 estimate D2E/DX2 ! ! R17 R(6,7) 1.1163 estimate D2E/DX2 ! ! R18 R(6,8) 1.116 estimate D2E/DX2 ! ! R19 R(9,10) 0.9422 estimate D2E/DX2 ! ! R20 R(15,16) 1.1143 estimate D2E/DX2 ! ! R21 R(15,17) 1.1144 estimate D2E/DX2 ! ! R22 R(15,18) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8993 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.5701 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.8636 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.7323 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.8027 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.8874 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2497 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.3393 estimate D2E/DX2 ! ! A9 A(1,2,20) 109.5635 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.5366 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.9367 estimate D2E/DX2 ! ! A12 A(19,2,20) 107.1216 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.2972 estimate D2E/DX2 ! ! A14 A(2,3,14) 108.2765 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.9424 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.6286 estimate D2E/DX2 ! ! A17 A(4,3,15) 110.8895 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.7039 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.3663 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.0389 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.0546 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.7234 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5214 estimate D2E/DX2 ! ! A24 A(12,4,13) 106.9789 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3193 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.8064 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.7255 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.5419 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.889 estimate D2E/DX2 ! ! A30 A(9,5,11) 106.4378 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.5011 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.1044 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.1295 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.9932 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.0503 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.9435 estimate D2E/DX2 ! ! A37 A(5,9,10) 107.449 estimate D2E/DX2 ! ! A38 A(3,15,16) 111.1875 estimate D2E/DX2 ! ! A39 A(3,15,17) 111.15 estimate D2E/DX2 ! ! A40 A(3,15,18) 111.2895 estimate D2E/DX2 ! ! A41 A(16,15,17) 107.4718 estimate D2E/DX2 ! ! A42 A(16,15,18) 107.7685 estimate D2E/DX2 ! ! A43 A(17,15,18) 107.7958 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.1839 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 63.93 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -178.9508 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 64.1018 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -174.7843 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -57.665 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -178.7535 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -57.6396 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 59.4796 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.8075 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.1866 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.7201 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -65.3828 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 56.9964 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 174.0896 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 177.4128 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -60.208 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 56.8852 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.2155 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -62.5237 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 179.4874 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -64.7828 estimate D2E/DX2 ! ! D23 D(19,2,3,14) 176.478 estimate D2E/DX2 ! ! D24 D(19,2,3,15) 58.4891 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 177.765 estimate D2E/DX2 ! ! D26 D(20,2,3,14) 59.0259 estimate D2E/DX2 ! ! D27 D(20,2,3,15) -58.963 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.7071 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 65.9032 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -177.0427 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 63.8168 estimate D2E/DX2 ! ! D32 D(14,3,4,12) -175.5728 estimate D2E/DX2 ! ! D33 D(14,3,4,13) -58.5187 estimate D2E/DX2 ! ! D34 D(15,3,4,5) -178.0099 estimate D2E/DX2 ! ! D35 D(15,3,4,12) -57.3995 estimate D2E/DX2 ! ! D36 D(15,3,4,13) 59.6546 estimate D2E/DX2 ! ! D37 D(2,3,15,16) 58.6695 estimate D2E/DX2 ! ! D38 D(2,3,15,17) 178.3539 estimate D2E/DX2 ! ! D39 D(2,3,15,18) -61.4837 estimate D2E/DX2 ! ! D40 D(4,3,15,16) -178.3999 estimate D2E/DX2 ! ! D41 D(4,3,15,17) -58.7156 estimate D2E/DX2 ! ! D42 D(4,3,15,18) 61.4469 estimate D2E/DX2 ! ! D43 D(14,3,15,16) -59.6667 estimate D2E/DX2 ! ! D44 D(14,3,15,17) 60.0176 estimate D2E/DX2 ! ! D45 D(14,3,15,18) -179.8199 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 53.7793 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -67.7008 estimate D2E/DX2 ! ! D48 D(3,4,5,11) 175.6421 estimate D2E/DX2 ! ! D49 D(12,4,5,6) -67.0128 estimate D2E/DX2 ! ! D50 D(12,4,5,9) 171.5072 estimate D2E/DX2 ! ! D51 D(12,4,5,11) 54.8501 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 176.4161 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 54.9361 estimate D2E/DX2 ! ! D54 D(13,4,5,11) -61.721 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -53.9257 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -176.3687 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 66.6484 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 67.7084 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -54.7346 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -171.7175 estimate D2E/DX2 ! ! D61 D(11,5,6,1) -175.6936 estimate D2E/DX2 ! ! D62 D(11,5,6,7) 61.8633 estimate D2E/DX2 ! ! D63 D(11,5,6,8) -55.1195 estimate D2E/DX2 ! ! D64 D(4,5,9,10) 180.0 estimate D2E/DX2 ! ! D65 D(6,5,9,10) 57.4607 estimate D2E/DX2 ! ! D66 D(11,5,9,10) -61.2963 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= 132 maximum allowed number of steps= 132. 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 1.535371 3 6 0 1.433740 0.000000 2.092913 4 6 0 2.222188 1.199649 1.538342 5 6 0 2.210866 1.247220 0.001939 6 6 0 0.777094 1.205071 -0.547532 7 1 0 0.796681 1.174236 -1.663246 8 1 0 0.248044 2.143891 -0.257353 9 8 0 2.946324 0.160822 -0.515187 10 1 0 2.917805 0.222120 -1.454927 11 1 0 2.726632 2.175349 -0.350968 12 1 0 1.772396 2.142750 1.929132 13 1 0 3.276492 1.166048 1.902633 14 1 0 1.937903 -0.941618 1.763566 15 6 0 1.425516 0.012846 3.630370 16 1 0 0.880235 -0.869532 4.037591 17 1 0 2.462130 -0.016971 4.038264 18 1 0 0.930783 0.929816 4.024550 19 1 0 -0.543956 0.901232 1.904821 20 1 0 -0.553776 -0.894303 1.909173 21 1 0 0.459224 -0.945813 -0.373771 22 1 0 -1.050011 0.022846 -0.379434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535371 0.000000 3 C 2.536907 1.538331 0.000000 4 C 2.956987 2.525328 1.538947 0.000000 5 C 2.538403 2.965620 2.555710 1.537181 0.000000 6 C 1.534882 2.528746 2.975791 2.537556 1.536033 7 H 2.186302 3.499240 3.986654 3.504694 2.185883 8 H 2.173483 2.805647 3.394981 2.830788 2.173459 9 O 2.995347 3.593254 3.019265 2.412574 1.410170 10 H 3.267986 4.183874 3.852137 3.224764 1.916520 11 H 3.505687 3.965468 3.517992 2.185394 1.118920 12 H 3.384423 2.808525 2.175521 1.115558 2.169862 13 H 3.964225 3.497135 2.188975 1.115973 2.180547 14 H 2.784292 2.166607 1.117718 2.171766 2.822915 15 C 3.900237 2.534025 1.537532 2.533726 3.912284 16 H 4.222919 2.791417 2.200960 3.511210 4.747389 17 H 4.729688 3.510961 2.200515 2.790582 4.237126 18 H 4.234137 2.815480 2.201986 2.814563 4.233291 19 H 2.176339 1.115617 2.181486 2.806227 3.365964 20 H 2.179768 1.116322 2.187180 3.496874 3.983329 21 H 1.115864 2.179511 2.815807 3.371530 2.831748 22 H 1.116699 2.183924 3.504575 3.971148 3.503977 6 7 8 9 10 6 C 0.000000 7 H 1.116312 0.000000 8 H 1.116012 1.793815 0.000000 9 O 2.407708 2.639320 3.358535 0.000000 10 H 2.524322 2.334328 3.500716 0.942169 0.000000 11 H 2.186498 2.539491 2.480555 2.033114 2.251750 12 H 2.829087 3.846456 2.665402 3.358696 4.056185 13 H 3.500260 4.343388 3.846195 2.639194 3.506118 14 H 3.361090 4.185961 4.057106 2.724886 3.559943 15 C 4.392802 5.455880 4.587176 4.418190 5.303864 16 H 5.033683 6.056692 5.284594 5.104718 5.959123 17 H 5.036096 6.058046 5.293754 4.582573 5.517242 18 H 4.582938 5.694625 4.502755 5.026228 5.871436 19 H 2.802058 3.821380 2.616574 4.311230 4.871641 20 H 3.494852 4.343359 3.816723 4.386515 4.961396 21 H 2.181177 2.504242 3.099100 2.725858 2.928751 22 H 2.182710 2.526686 2.489715 4.001020 4.115818 11 12 13 14 15 11 H 0.000000 12 H 2.471939 0.000000 13 H 2.529773 1.793587 0.000000 14 H 3.848224 3.093239 2.500683 0.000000 15 C 4.713849 2.747913 2.782277 2.158356 0.000000 16 H 5.651542 3.783569 3.800484 2.508993 1.114339 17 H 4.913409 3.096541 2.573644 2.510784 1.114378 18 H 4.890969 2.563259 3.171859 3.102999 1.113989 19 H 4.172373 2.628202 3.829616 3.094459 2.765062 20 H 5.029123 3.825594 4.349258 2.496379 2.775434 21 H 3.857889 4.070258 4.192728 2.598984 4.229171 22 H 4.347080 4.217754 5.023283 3.801352 4.712416 16 17 18 19 20 16 H 0.000000 17 H 1.797012 0.000000 18 H 1.800106 1.800450 0.000000 19 H 3.116510 3.798847 2.582426 0.000000 20 H 2.566547 3.794527 3.163249 1.795568 0.000000 21 H 4.432063 4.933602 4.804745 3.099988 2.498131 22 H 4.902275 5.643827 4.913371 2.499095 2.514983 21 22 21 H 0.000000 22 H 1.793356 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.643975 1.605234 -0.296369 2 6 0 -0.845033 1.312987 -0.062251 3 6 0 -1.165794 -0.172579 -0.300306 4 6 0 -0.279563 -1.059705 0.591859 5 6 0 1.217728 -0.765652 0.405912 6 6 0 1.522665 0.726633 0.604646 7 1 0 2.601847 0.926174 0.400433 8 1 0 1.338087 0.997215 1.671510 9 8 0 1.626084 -1.162828 -0.884078 10 1 0 2.544694 -0.968478 -0.961960 11 1 0 1.815072 -1.375824 1.128996 12 1 0 -0.548743 -0.885367 1.660324 13 1 0 -0.477487 -2.136865 0.377503 14 1 0 -0.947579 -0.411215 -1.370226 15 6 0 -2.655651 -0.459817 -0.051656 16 1 0 -3.301523 0.159487 -0.715782 17 1 0 -2.897857 -1.528994 -0.251736 18 1 0 -2.939967 -0.237785 1.002308 19 1 0 -1.115901 1.590156 0.983889 20 1 0 -1.462060 1.949152 -0.741034 21 1 0 0.897582 1.419109 -1.366973 22 1 0 0.855204 2.683244 -0.095638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9476800 1.7038502 1.3037368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.4647297435 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.91D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 6588972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 710. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1475 572. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 1471 527. Error on total polarization charges = 0.01539 SCF Done: E(RB3LYP) = -350.519898024 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0054 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12277 -10.21988 -10.17113 -10.16703 -10.16630 Alpha occ. eigenvalues -- -10.16444 -10.16319 -10.16019 -1.03747 -0.82775 Alpha occ. eigenvalues -- -0.75868 -0.73426 -0.67238 -0.60579 -0.58912 Alpha occ. eigenvalues -- -0.55547 -0.49702 -0.47771 -0.45306 -0.44452 Alpha occ. eigenvalues -- -0.42585 -0.39431 -0.39212 -0.37912 -0.36986 Alpha occ. eigenvalues -- -0.36680 -0.34379 -0.33175 -0.32013 -0.31087 Alpha occ. eigenvalues -- -0.29694 -0.27155 Alpha virt. eigenvalues -- 0.00008 0.01566 0.01927 0.02347 0.04028 Alpha virt. eigenvalues -- 0.04543 0.04925 0.05267 0.05952 0.07084 Alpha virt. eigenvalues -- 0.07954 0.08726 0.08743 0.09093 0.09815 Alpha virt. eigenvalues -- 0.10060 0.11811 0.12759 0.13160 0.13751 Alpha virt. eigenvalues -- 0.14462 0.15452 0.15779 0.16900 0.17022 Alpha virt. eigenvalues -- 0.17990 0.18139 0.18253 0.18754 0.19436 Alpha virt. eigenvalues -- 0.19614 0.20380 0.20807 0.22118 0.22628 Alpha virt. eigenvalues -- 0.23037 0.23621 0.24847 0.25585 0.26215 Alpha virt. eigenvalues -- 0.26679 0.26986 0.27428 0.28155 0.28794 Alpha virt. eigenvalues -- 0.29131 0.29257 0.31298 0.32681 0.33539 Alpha virt. eigenvalues -- 0.34392 0.34965 0.37078 0.37520 0.41253 Alpha virt. eigenvalues -- 0.41513 0.43248 0.45426 0.46733 0.47125 Alpha virt. eigenvalues -- 0.48333 0.51166 0.51894 0.53036 0.53841 Alpha virt. eigenvalues -- 0.54825 0.55145 0.57027 0.57686 0.58648 Alpha virt. eigenvalues -- 0.59606 0.60277 0.61433 0.62281 0.63470 Alpha virt. eigenvalues -- 0.63993 0.64640 0.65786 0.67279 0.68884 Alpha virt. eigenvalues -- 0.69422 0.70230 0.70817 0.72164 0.72841 Alpha virt. eigenvalues -- 0.73559 0.74036 0.74568 0.75340 0.78002 Alpha virt. eigenvalues -- 0.81230 0.83367 0.85299 0.86624 0.88282 Alpha virt. eigenvalues -- 0.91391 0.92615 0.93995 0.96172 0.96844 Alpha virt. eigenvalues -- 0.98087 1.02078 1.02613 1.06121 1.07541 Alpha virt. eigenvalues -- 1.08943 1.10859 1.12569 1.14434 1.16567 Alpha virt. eigenvalues -- 1.18666 1.21153 1.22976 1.23810 1.25516 Alpha virt. eigenvalues -- 1.26922 1.27567 1.29531 1.30266 1.32829 Alpha virt. eigenvalues -- 1.33144 1.33525 1.36656 1.37515 1.38540 Alpha virt. eigenvalues -- 1.39732 1.40872 1.41053 1.42748 1.42901 Alpha virt. eigenvalues -- 1.45827 1.46895 1.49489 1.52522 1.56330 Alpha virt. eigenvalues -- 1.58881 1.61929 1.70724 1.72771 1.76428 Alpha virt. eigenvalues -- 1.76683 1.78463 1.81910 1.83544 1.84997 Alpha virt. eigenvalues -- 1.86457 1.91463 1.93640 1.95720 1.96167 Alpha virt. eigenvalues -- 1.99864 2.02470 2.08165 2.09683 2.10219 Alpha virt. eigenvalues -- 2.14207 2.15002 2.17921 2.19414 2.19693 Alpha virt. eigenvalues -- 2.21662 2.25013 2.25798 2.25934 2.30057 Alpha virt. eigenvalues -- 2.30642 2.32585 2.32928 2.33894 2.36280 Alpha virt. eigenvalues -- 2.38091 2.38694 2.41772 2.42340 2.45278 Alpha virt. eigenvalues -- 2.46144 2.50109 2.53303 2.57096 2.62181 Alpha virt. eigenvalues -- 2.64491 2.66762 2.68106 2.71208 2.75529 Alpha virt. eigenvalues -- 2.76658 2.78281 2.83421 2.85214 2.86132 Alpha virt. eigenvalues -- 2.86282 2.86885 2.88801 2.92237 2.93745 Alpha virt. eigenvalues -- 2.98676 3.01657 3.02304 3.06681 3.16154 Alpha virt. eigenvalues -- 3.23177 3.28392 3.30108 3.30652 3.34499 Alpha virt. eigenvalues -- 3.35324 3.36871 3.37438 3.40754 3.44125 Alpha virt. eigenvalues -- 3.48051 3.49033 3.50693 3.51748 3.54290 Alpha virt. eigenvalues -- 3.55632 3.56465 3.57583 3.59562 3.61176 Alpha virt. eigenvalues -- 3.62407 3.64175 3.66732 3.67849 3.69185 Alpha virt. eigenvalues -- 3.71273 3.72600 3.75085 3.77681 3.79690 Alpha virt. eigenvalues -- 3.80544 3.81124 3.84861 3.91078 3.94435 Alpha virt. eigenvalues -- 3.97091 4.01186 4.08133 4.13503 4.19745 Alpha virt. eigenvalues -- 4.21279 4.22341 4.22654 4.24410 4.26696 Alpha virt. eigenvalues -- 4.34363 4.37098 4.40307 4.49264 4.50692 Alpha virt. eigenvalues -- 4.55251 4.56233 5.12831 5.48004 5.87379 Alpha virt. eigenvalues -- 6.92107 7.02522 7.08766 7.19090 7.35386 Alpha virt. eigenvalues -- 23.82082 23.90620 23.94018 23.95914 23.99745 Alpha virt. eigenvalues -- 24.00706 24.10498 50.02377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.513602 -0.052465 0.047804 -0.026335 0.057066 0.166966 2 C -0.052465 5.713104 0.094274 -0.051411 0.067478 -0.197435 3 C 0.047804 0.094274 5.121920 0.095042 0.030764 0.072299 4 C -0.026335 -0.051411 0.095042 5.643283 0.028857 -0.064195 5 C 0.057066 0.067478 0.030764 0.028857 5.083667 0.182570 6 C 0.166966 -0.197435 0.072299 -0.064195 0.182570 5.390643 7 H -0.022486 0.024892 -0.010808 0.008644 -0.006768 0.354721 8 H -0.093517 -0.003879 0.009760 0.025334 -0.098968 0.490057 9 O 0.041150 -0.067766 -0.013731 -0.018339 0.114163 0.029328 10 H -0.014211 0.005665 0.003942 -0.019252 0.068232 -0.029334 11 H 0.023111 -0.011170 -0.005827 -0.085098 0.493303 -0.041053 12 H 0.008170 -0.027524 -0.061614 0.487437 -0.071622 0.003731 13 H -0.006175 0.019993 -0.029235 0.356754 0.014183 0.010667 14 H -0.034357 -0.040080 0.425229 -0.041869 -0.018701 0.018450 15 C -0.105725 -0.006724 0.023689 0.050108 -0.121081 0.007253 16 H 0.002549 -0.022262 -0.047753 0.026355 -0.000747 0.000117 17 H -0.000110 0.020328 -0.059464 -0.006963 -0.001521 0.000967 18 H -0.008227 -0.010532 -0.016204 -0.029589 -0.001860 0.000709 19 H -0.070108 0.450772 -0.053920 -0.006681 0.003477 0.012678 20 H -0.005647 0.390961 -0.038080 0.012283 -0.006836 0.010390 21 H 0.454498 -0.069525 -0.004205 0.023849 -0.019837 -0.050938 22 H 0.412806 -0.037583 0.004305 -0.003849 0.013044 -0.036367 7 8 9 10 11 12 1 C -0.022486 -0.093517 0.041150 -0.014211 0.023111 0.008170 2 C 0.024892 -0.003879 -0.067766 0.005665 -0.011170 -0.027524 3 C -0.010808 0.009760 -0.013731 0.003942 -0.005827 -0.061614 4 C 0.008644 0.025334 -0.018339 -0.019252 -0.085098 0.487437 5 C -0.006768 -0.098968 0.114163 0.068232 0.493303 -0.071622 6 C 0.354721 0.490057 0.029328 -0.029334 -0.041053 0.003731 7 H 0.598530 -0.032389 -0.011508 0.005003 -0.008299 0.000094 8 H -0.032389 0.578701 0.008185 0.000217 -0.004777 -0.002408 9 O -0.011508 0.008185 8.194053 0.267026 -0.058899 0.005187 10 H 0.005003 0.000217 0.267026 0.442054 -0.007912 -0.000545 11 H -0.008299 -0.004777 -0.058899 -0.007912 0.641895 -0.005571 12 H 0.000094 -0.002408 0.005187 -0.000545 -0.005571 0.563955 13 H -0.000371 0.000045 -0.003463 0.000430 -0.006474 -0.036622 14 H -0.000025 -0.000438 -0.002156 -0.000404 -0.000300 0.007506 15 C -0.000312 0.005434 0.002561 -0.003000 -0.007332 0.001522 16 H -0.000003 0.000000 0.000132 -0.000003 0.000023 -0.000292 17 H -0.000004 0.000004 -0.000095 -0.000007 -0.000002 -0.000574 18 H -0.000002 -0.000041 0.000042 0.000000 0.000012 0.004571 19 H -0.000085 0.001095 -0.000528 0.000022 -0.000227 0.001454 20 H -0.000413 0.000017 0.000480 -0.000009 0.000133 -0.000053 21 H -0.005986 0.007546 -0.002365 0.000432 -0.000421 -0.000347 22 H -0.005146 -0.007258 -0.001291 -0.000149 -0.000321 -0.000029 13 14 15 16 17 18 1 C -0.006175 -0.034357 -0.105725 0.002549 -0.000110 -0.008227 2 C 0.019993 -0.040080 -0.006724 -0.022262 0.020328 -0.010532 3 C -0.029235 0.425229 0.023689 -0.047753 -0.059464 -0.016204 4 C 0.356754 -0.041869 0.050108 0.026355 -0.006963 -0.029589 5 C 0.014183 -0.018701 -0.121081 -0.000747 -0.001521 -0.001860 6 C 0.010667 0.018450 0.007253 0.000117 0.000967 0.000709 7 H -0.000371 -0.000025 -0.000312 -0.000003 -0.000004 -0.000002 8 H 0.000045 -0.000438 0.005434 0.000000 0.000004 -0.000041 9 O -0.003463 -0.002156 0.002561 0.000132 -0.000095 0.000042 10 H 0.000430 -0.000404 -0.003000 -0.000003 -0.000007 0.000000 11 H -0.006474 -0.000300 -0.007332 0.000023 -0.000002 0.000012 12 H -0.036622 0.007506 0.001522 -0.000292 -0.000574 0.004571 13 H 0.594742 -0.007287 -0.024033 -0.000186 0.004176 0.000041 14 H -0.007287 0.624564 -0.002677 -0.007158 -0.006961 0.007744 15 C -0.024033 -0.002677 5.554755 0.411970 0.416703 0.429218 16 H -0.000186 -0.007158 0.411970 0.569940 -0.026912 -0.032453 17 H 0.004176 -0.006961 0.416703 -0.026912 0.570909 -0.032416 18 H 0.000041 0.007744 0.429218 -0.032453 -0.032416 0.558997 19 H -0.000175 0.007670 -0.002964 -0.000334 -0.000282 0.004029 20 H -0.000351 -0.007469 -0.016289 0.004614 -0.000086 -0.000259 21 H -0.000058 0.000829 0.004178 0.000010 -0.000005 0.000005 22 H 0.000124 0.000072 -0.000548 -0.000019 0.000018 0.000030 19 20 21 22 1 C -0.070108 -0.005647 0.454498 0.412806 2 C 0.450772 0.390961 -0.069525 -0.037583 3 C -0.053920 -0.038080 -0.004205 0.004305 4 C -0.006681 0.012283 0.023849 -0.003849 5 C 0.003477 -0.006836 -0.019837 0.013044 6 C 0.012678 0.010390 -0.050938 -0.036367 7 H -0.000085 -0.000413 -0.005986 -0.005146 8 H 0.001095 0.000017 0.007546 -0.007258 9 O -0.000528 0.000480 -0.002365 -0.001291 10 H 0.000022 -0.000009 0.000432 -0.000149 11 H -0.000227 0.000133 -0.000421 -0.000321 12 H 0.001454 -0.000053 -0.000347 -0.000029 13 H -0.000175 -0.000351 -0.000058 0.000124 14 H 0.007670 -0.007469 0.000829 0.000072 15 C -0.002964 -0.016289 0.004178 -0.000548 16 H -0.000334 0.004614 0.000010 -0.000019 17 H -0.000282 -0.000086 -0.000005 0.000018 18 H 0.004029 -0.000259 0.000005 0.000030 19 H 0.587698 -0.039400 0.007480 -0.006441 20 H -0.039400 0.605241 -0.006666 -0.005461 21 H 0.007480 -0.006666 0.587302 -0.038695 22 H -0.006441 -0.005461 -0.038695 0.605938 Mulliken charges: 1 1 C -0.288359 2 C -0.189111 3 C 0.411813 4 C -0.404363 5 C 0.191137 6 C -0.332223 7 H 0.112721 8 H 0.117281 9 O -0.482164 10 H 0.281802 11 H 0.085206 12 H 0.123572 13 H 0.113274 14 H 0.077820 15 C -0.616705 16 H 0.122412 17 H 0.122297 18 H 0.126184 19 H 0.104770 20 H 0.102898 21 H 0.112920 22 H 0.106820 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068619 2 C 0.018557 3 C 0.489632 4 C -0.167518 5 C 0.276343 6 C -0.102222 9 O -0.200362 15 C -0.245812 Electronic spatial extent (au): = 1049.8610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1282 Y= 0.9901 Z= 1.2714 Tot= 1.9671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8841 YY= -54.9309 ZZ= -53.2641 XY= 0.3847 XZ= 0.4111 YZ= -1.7258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1422 YY= -2.9045 ZZ= -1.2377 XY= 0.3847 XZ= 0.4111 YZ= -1.7258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2685 YYY= -1.3286 ZZZ= -0.7626 XYY= 0.1943 XXY= -4.1367 XXZ= -6.4162 XZZ= 1.7044 YZZ= 1.1447 YYZ= 2.0207 XYZ= -1.3597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.0844 YYYY= -456.8021 ZZZZ= -187.1883 XXXY= -29.1792 XXXZ= -23.0281 YYYX= 0.8381 YYYZ= 0.1741 ZZZX= -7.6146 ZZZY= 2.3848 XXYY= -212.4110 XXZZ= -161.9034 YYZZ= -111.2407 XXYZ= 1.6242 YYXZ= 4.7714 ZZXY= -3.9735 N-N= 4.134647297435D+02 E-N=-1.642058926014D+03 KE= 3.486261855786D+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 -0.009045313 -0.006474848 -0.006103594 2 6 -0.007051687 -0.005391428 0.001792323 3 6 0.001378761 -0.006201623 0.005603268 4 6 0.007556963 0.002474572 0.001682475 5 6 -0.003624988 0.024126254 -0.002266420 6 6 -0.007605503 0.008445329 -0.005493992 7 1 0.000824191 0.001830499 0.012397925 8 1 0.006176835 -0.009368535 -0.004026265 9 8 0.012223189 -0.016945979 0.021720382 10 1 0.000658135 -0.000344873 -0.023689873 11 1 -0.009325566 -0.005955987 0.007246047 12 1 0.005223566 -0.009650217 -0.005424806 13 1 -0.011853072 0.000935945 -0.004602524 14 1 -0.005913966 0.011200601 0.002741520 15 6 0.002209070 -0.002195857 0.009342095 16 1 0.005859263 0.010143737 -0.004579964 17 1 -0.011627175 0.000758411 -0.004113082 18 1 0.005237946 -0.009582945 -0.004425847 19 1 0.005405683 -0.008911006 -0.002729310 20 1 0.006105995 0.010919903 -0.002954117 21 1 -0.005725744 0.010910692 0.004242313 22 1 0.012913416 -0.000722642 0.003641445 ------------------------------------------------------------------- Cartesian Forces: Max 0.024126254 RMS 0.008478320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023584158 RMS 0.004984189 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00269 0.00465 0.00469 0.00574 0.01557 Eigenvalues --- 0.01850 0.01943 0.03568 0.03682 0.04039 Eigenvalues --- 0.04261 0.04552 0.04761 0.04774 0.04803 Eigenvalues --- 0.05405 0.05435 0.05495 0.05669 0.06211 Eigenvalues --- 0.06318 0.07456 0.08012 0.08047 0.08103 Eigenvalues --- 0.08218 0.08457 0.09041 0.12022 0.13907 Eigenvalues --- 0.14403 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16315 0.17542 0.20400 0.27081 0.27348 Eigenvalues --- 0.27531 0.28739 0.28777 0.28813 0.28854 Eigenvalues --- 0.31674 0.31796 0.31901 0.31940 0.31941 Eigenvalues --- 0.31972 0.31976 0.31987 0.32012 0.32019 Eigenvalues --- 0.32141 0.32145 0.32181 0.43976 0.59493 RFO step: Lambda=-1.02401784D-02 EMin= 2.69466053D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02733713 RMS(Int)= 0.00053870 Iteration 2 RMS(Cart)= 0.00065520 RMS(Int)= 0.00017810 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00017810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90143 -0.00172 0.00000 -0.00451 -0.00453 2.89690 R2 2.90051 -0.00076 0.00000 -0.00391 -0.00393 2.89658 R3 2.10868 -0.01302 0.00000 -0.03945 -0.03945 2.06923 R4 2.11025 -0.01340 0.00000 -0.04068 -0.04068 2.06957 R5 2.90703 -0.00139 0.00000 -0.00591 -0.00589 2.90114 R6 2.10821 -0.01074 0.00000 -0.03251 -0.03251 2.07571 R7 2.10954 -0.01277 0.00000 -0.03873 -0.03873 2.07081 R8 2.90819 -0.00170 0.00000 -0.00438 -0.00436 2.90382 R9 2.11218 -0.01291 0.00000 -0.03934 -0.03934 2.07284 R10 2.90552 -0.00379 0.00000 -0.01273 -0.01273 2.89278 R11 2.90485 -0.00586 0.00000 -0.02078 -0.02076 2.88409 R12 2.10810 -0.01216 0.00000 -0.03681 -0.03681 2.07129 R13 2.10888 -0.01273 0.00000 -0.03857 -0.03857 2.07031 R14 2.90268 -0.00079 0.00000 -0.00150 -0.00152 2.90116 R15 2.66483 0.02076 0.00000 0.04614 0.04614 2.71098 R16 2.11445 -0.01152 0.00000 -0.03525 -0.03525 2.07921 R17 2.10952 -0.01243 0.00000 -0.03769 -0.03769 2.07183 R18 2.10896 -0.01186 0.00000 -0.03594 -0.03594 2.07302 R19 1.78044 0.02358 0.00000 0.03897 0.03897 1.81941 R20 2.10580 -0.01257 0.00000 -0.03791 -0.03791 2.06789 R21 2.10587 -0.01234 0.00000 -0.03722 -0.03722 2.06865 R22 2.10513 -0.01178 0.00000 -0.03547 -0.03547 2.06967 A1 1.93556 -0.00021 0.00000 0.00416 0.00407 1.93963 A2 1.91236 -0.00062 0.00000 -0.00529 -0.00528 1.90708 A3 1.91748 0.00124 0.00000 0.00965 0.00966 1.92715 A4 1.91519 0.00017 0.00000 -0.00465 -0.00463 1.91056 A5 1.91642 -0.00021 0.00000 0.00169 0.00163 1.91805 A6 1.86554 -0.00038 0.00000 -0.00596 -0.00595 1.85958 A7 1.94167 0.00144 0.00000 0.01270 0.01255 1.95423 A8 1.90833 -0.00060 0.00000 -0.00314 -0.00304 1.90530 A9 1.91224 0.00097 0.00000 0.01202 0.01197 1.92422 A10 1.91177 -0.00095 0.00000 -0.01366 -0.01363 1.89814 A11 1.91876 -0.00073 0.00000 -0.00033 -0.00052 1.91824 A12 1.86963 -0.00020 0.00000 -0.00845 -0.00849 1.86114 A13 1.92505 -0.00177 0.00000 -0.00177 -0.00192 1.92313 A14 1.88978 0.00004 0.00000 -0.00910 -0.00916 1.88062 A15 1.93631 0.00145 0.00000 0.01434 0.01433 1.95064 A16 1.89593 -0.00034 0.00000 -0.01126 -0.01129 1.88463 A17 1.93539 0.00099 0.00000 0.00576 0.00573 1.94111 A18 1.87979 -0.00038 0.00000 0.00113 0.00119 1.88098 A19 1.96116 0.00275 0.00000 0.01790 0.01791 1.97907 A20 1.90309 -0.00089 0.00000 -0.00038 -0.00030 1.90279 A21 1.92081 0.00051 0.00000 0.00567 0.00567 1.92648 A22 1.89758 -0.00129 0.00000 -0.01527 -0.01531 1.88228 A23 1.91151 -0.00159 0.00000 -0.00619 -0.00635 1.90516 A24 1.86713 0.00038 0.00000 -0.00299 -0.00308 1.86406 A25 1.94289 -0.00037 0.00000 -0.00731 -0.00727 1.93562 A26 1.91648 -0.00610 0.00000 -0.03822 -0.03789 1.87859 A27 1.91507 -0.00017 0.00000 -0.02165 -0.02175 1.89333 A28 1.91187 0.00579 0.00000 0.04137 0.04110 1.95297 A29 1.91792 -0.00167 0.00000 -0.01607 -0.01706 1.90087 A30 1.85769 0.00264 0.00000 0.04406 0.04361 1.90130 A31 1.94606 -0.00010 0.00000 0.00838 0.00827 1.95434 A32 1.92168 0.00095 0.00000 0.01264 0.01267 1.93436 A33 1.90467 0.00079 0.00000 0.00296 0.00303 1.90770 A34 1.91974 -0.00051 0.00000 -0.00944 -0.00948 1.91026 A35 1.90329 -0.00065 0.00000 -0.00662 -0.00667 1.89662 A36 1.86652 -0.00050 0.00000 -0.00873 -0.00884 1.85767 A37 1.87534 0.00416 0.00000 0.02441 0.02441 1.89975 A38 1.94059 0.00006 0.00000 0.00095 0.00094 1.94152 A39 1.93993 0.00078 0.00000 0.00557 0.00556 1.94550 A40 1.94237 -0.00066 0.00000 -0.00544 -0.00544 1.93693 A41 1.87574 -0.00005 0.00000 0.00266 0.00264 1.87838 A42 1.88091 0.00008 0.00000 -0.00134 -0.00135 1.87957 A43 1.88139 -0.00022 0.00000 -0.00243 -0.00242 1.87897 D1 -0.99805 0.00074 0.00000 0.02598 0.02605 -0.97200 D2 1.11579 0.00008 0.00000 0.01498 0.01500 1.13079 D3 -3.12328 0.00005 0.00000 0.00988 0.00986 -3.11342 D4 1.11879 0.00040 0.00000 0.01935 0.01939 1.13818 D5 -3.05056 -0.00026 0.00000 0.00835 0.00835 -3.04221 D6 -1.00644 -0.00029 0.00000 0.00326 0.00320 -1.00324 D7 -3.11984 0.00030 0.00000 0.01465 0.01467 -3.10517 D8 -1.00600 -0.00035 0.00000 0.00365 0.00363 -1.00238 D9 1.03811 -0.00038 0.00000 -0.00144 -0.00152 1.03659 D10 0.97402 -0.00119 0.00000 -0.01527 -0.01535 0.95868 D11 3.10994 -0.00124 0.00000 -0.01273 -0.01275 3.09719 D12 -1.12958 -0.00084 0.00000 -0.01428 -0.01432 -1.14390 D13 -1.14114 -0.00039 0.00000 -0.00827 -0.00831 -1.14945 D14 0.99477 -0.00045 0.00000 -0.00573 -0.00571 0.98907 D15 3.03844 -0.00004 0.00000 -0.00728 -0.00727 3.03116 D16 3.09644 0.00009 0.00000 0.00072 0.00067 3.09711 D17 -1.05083 0.00004 0.00000 0.00326 0.00327 -1.04756 D18 0.99283 0.00044 0.00000 0.00171 0.00170 0.99454 D19 0.98115 -0.00195 0.00000 -0.02987 -0.02988 0.95126 D20 -1.09124 -0.00053 0.00000 -0.00970 -0.00974 -1.10098 D21 3.13265 -0.00092 0.00000 -0.01381 -0.01381 3.11884 D22 -1.13067 -0.00150 0.00000 -0.02505 -0.02501 -1.15568 D23 3.08012 -0.00008 0.00000 -0.00488 -0.00487 3.07526 D24 1.02083 -0.00047 0.00000 -0.00899 -0.00894 1.01189 D25 3.10259 -0.00026 0.00000 -0.00649 -0.00651 3.09608 D26 1.03020 0.00116 0.00000 0.01369 0.01364 1.04383 D27 -1.02910 0.00077 0.00000 0.00957 0.00956 -1.01953 D28 -0.95482 0.00067 0.00000 0.01223 0.01224 -0.94258 D29 1.15023 0.00021 0.00000 0.00429 0.00429 1.15451 D30 -3.08998 0.00044 0.00000 0.00371 0.00364 -3.08633 D31 1.11381 -0.00053 0.00000 -0.00667 -0.00663 1.10719 D32 -3.06432 -0.00099 0.00000 -0.01461 -0.01458 -3.07891 D33 -1.02134 -0.00075 0.00000 -0.01519 -0.01523 -1.03657 D34 -3.10686 -0.00062 0.00000 -0.00881 -0.00878 -3.11563 D35 -1.00181 -0.00108 0.00000 -0.01675 -0.01673 -1.01854 D36 1.04117 -0.00085 0.00000 -0.01734 -0.01738 1.02379 D37 1.02398 0.00013 0.00000 -0.00858 -0.00860 1.01537 D38 3.11286 0.00063 0.00000 -0.00087 -0.00089 3.11198 D39 -1.07309 0.00044 0.00000 -0.00385 -0.00388 -1.07697 D40 -3.11367 -0.00042 0.00000 0.00328 0.00331 -3.11035 D41 -1.02478 0.00008 0.00000 0.01099 0.01103 -1.01375 D42 1.07245 -0.00012 0.00000 0.00801 0.00804 1.08049 D43 -1.04138 -0.00050 0.00000 -0.00639 -0.00640 -1.04778 D44 1.04751 -0.00000 0.00000 0.00132 0.00131 1.04882 D45 -3.13845 -0.00020 0.00000 -0.00166 -0.00168 -3.14013 D46 0.93863 0.00051 0.00000 -0.00242 -0.00242 0.93620 D47 -1.18160 -0.00241 0.00000 -0.02382 -0.02379 -1.20540 D48 3.06553 -0.00196 0.00000 -0.04234 -0.04249 3.02304 D49 -1.16959 0.00075 0.00000 -0.00300 -0.00291 -1.17250 D50 2.99336 -0.00217 0.00000 -0.02441 -0.02428 2.96908 D51 0.95731 -0.00172 0.00000 -0.04293 -0.04298 0.91434 D52 3.07904 0.00191 0.00000 0.01266 0.01265 3.09169 D53 0.95882 -0.00101 0.00000 -0.00874 -0.00872 0.95009 D54 -1.07724 -0.00056 0.00000 -0.02726 -0.02742 -1.10466 D55 -0.94118 0.00070 0.00000 0.00677 0.00687 -0.93431 D56 -3.07821 -0.00008 0.00000 -0.00844 -0.00826 -3.08648 D57 1.16323 0.00119 0.00000 0.01139 0.01146 1.17470 D58 1.18173 -0.00330 0.00000 -0.01814 -0.01815 1.16358 D59 -0.95530 -0.00408 0.00000 -0.03335 -0.03329 -0.98859 D60 -2.99704 -0.00281 0.00000 -0.01352 -0.01356 -3.01060 D61 -3.06643 0.00230 0.00000 0.04999 0.04980 -3.01663 D62 1.07972 0.00152 0.00000 0.03478 0.03467 1.11439 D63 -0.96202 0.00280 0.00000 0.05461 0.05440 -0.90762 D64 3.14159 0.00049 0.00000 0.00669 0.00681 -3.13478 D65 1.00288 0.00113 0.00000 0.01363 0.01464 1.01752 D66 -1.06982 -0.00146 0.00000 -0.01425 -0.01538 -1.08521 Item Value Threshold Converged? Maximum Force 0.023584 0.000450 NO RMS Force 0.004984 0.000300 NO Maximum Displacement 0.153659 0.001800 NO RMS Displacement 0.027548 0.001200 NO Predicted change in Energy=-5.394227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018190 0.010635 0.000967 2 6 0 -0.003051 -0.009708 1.533731 3 6 0 1.426179 0.000575 2.094163 4 6 0 2.210815 1.192378 1.523897 5 6 0 2.203094 1.248961 -0.001229 6 6 0 0.767417 1.208872 -0.543581 7 1 0 0.791487 1.193740 -1.639577 8 1 0 0.257786 2.137090 -0.257082 9 8 0 2.987190 0.147566 -0.480983 10 1 0 2.999118 0.170164 -1.443436 11 1 0 2.677716 2.189789 -0.317720 12 1 0 1.767878 2.123037 1.896814 13 1 0 3.247477 1.171035 1.877632 14 1 0 1.921699 -0.920467 1.763515 15 6 0 1.435530 0.012542 3.624882 16 1 0 0.903737 -0.853143 4.031369 17 1 0 2.456358 -0.010326 4.019490 18 1 0 0.949487 0.914039 4.012923 19 1 0 -0.536844 0.872885 1.911373 20 1 0 -0.543808 -0.886790 1.906757 21 1 0 0.423222 -0.917393 -0.377081 22 1 0 -1.047985 0.040179 -0.370578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532974 0.000000 3 C 2.543182 1.535216 0.000000 4 C 2.946913 2.519189 1.536637 0.000000 5 C 2.543139 2.967731 2.559831 1.526195 0.000000 6 C 1.532803 2.528593 2.975171 2.521534 1.535226 7 H 2.178692 3.485608 3.970805 3.467284 2.163300 8 H 2.159760 2.807809 3.384995 2.806900 2.153707 9 O 3.046857 3.609066 3.014920 2.390384 1.434588 10 H 3.349014 4.231891 3.875242 3.235955 1.969116 11 H 3.481118 3.930925 3.489439 2.145781 1.100268 12 H 3.353584 2.795823 2.158831 1.096078 2.134477 13 H 3.941191 3.475393 2.175773 1.095560 2.151030 14 H 2.781491 2.141715 1.096898 2.145954 2.810680 15 C 3.904621 2.538291 1.530794 2.531249 3.907246 16 H 4.223767 2.787802 2.180492 3.489990 4.729589 17 H 4.719360 3.496812 2.183638 2.781147 4.220916 18 H 4.224729 2.811944 2.177911 2.804225 4.218664 19 H 2.159196 1.098416 2.155875 2.793178 3.362549 20 H 2.171102 1.095828 2.168729 3.472387 3.968288 21 H 1.094988 2.157963 2.820573 3.355643 2.828833 22 H 1.095169 2.172733 3.492564 3.941621 3.488134 6 7 8 9 10 6 C 0.000000 7 H 1.096365 0.000000 8 H 1.096993 1.756713 0.000000 9 O 2.461236 2.694055 3.384964 0.000000 10 H 2.620905 2.441273 3.576470 0.962792 0.000000 11 H 2.159272 2.509439 2.421263 2.071980 2.334400 12 H 2.791442 3.784574 2.630560 3.323120 4.060411 13 H 3.466180 4.289891 3.798489 2.584241 3.477487 14 H 3.345017 4.162725 4.024931 2.704393 3.554552 15 C 4.387900 5.433649 4.579348 4.391357 5.306364 16 H 5.020025 6.030087 5.267785 5.069864 5.950736 17 H 5.016033 6.020516 5.266325 4.534421 5.492789 18 H 4.569662 5.661621 4.495247 4.993487 5.875900 19 H 2.800139 3.804820 2.632840 4.320679 4.924590 20 H 3.480699 4.322974 3.803761 4.386245 4.989316 21 H 2.160369 2.487246 3.061312 2.778285 2.992513 22 H 2.165977 2.514899 2.472843 4.038113 4.188909 11 12 13 14 15 11 H 0.000000 12 H 2.395083 0.000000 13 H 2.486374 1.759514 0.000000 14 H 3.817956 3.050303 2.478929 0.000000 15 C 4.671995 2.747883 2.770946 2.138119 0.000000 16 H 5.596517 3.763072 3.772134 2.486753 1.094278 17 H 4.868356 3.087231 2.570805 2.490711 1.094682 18 H 4.834127 2.570867 3.147424 3.061119 1.095222 19 H 4.127528 2.621991 3.796198 3.046704 2.750738 20 H 4.979142 3.795135 4.313854 2.469894 2.771016 21 H 3.839381 4.027768 4.173928 2.612966 4.231460 22 H 4.301681 4.172343 4.978381 3.781033 4.704499 16 17 18 19 20 16 H 0.000000 17 H 1.766667 0.000000 18 H 1.767870 1.767811 0.000000 19 H 3.090118 3.766096 2.574371 0.000000 20 H 2.571088 3.772642 3.147832 1.759694 0.000000 21 H 4.435026 4.928108 4.785733 3.060039 2.480323 22 H 4.897385 5.617443 4.895774 2.482330 2.509925 21 22 21 H 0.000000 22 H 1.755402 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.637505 1.619232 -0.307828 2 6 0 -0.848850 1.314300 -0.089255 3 6 0 -1.165572 -0.174206 -0.291555 4 6 0 -0.260889 -1.035280 0.603628 5 6 0 1.226199 -0.745456 0.419666 6 6 0 1.518664 0.751137 0.597409 7 1 0 2.581242 0.940816 0.405147 8 1 0 1.339668 1.021863 1.645293 9 8 0 1.602160 -1.212982 -0.883451 10 1 0 2.540723 -1.043950 -1.015725 11 1 0 1.788154 -1.311129 1.177829 12 1 0 -0.512669 -0.845924 1.653455 13 1 0 -0.445043 -2.099663 0.420795 14 1 0 -0.944642 -0.424132 -1.336501 15 6 0 -2.644642 -0.478942 -0.040912 16 1 0 -3.288297 0.111190 -0.700379 17 1 0 -2.871167 -1.535613 -0.215451 18 1 0 -2.923442 -0.245671 0.992221 19 1 0 -1.128701 1.599027 0.934039 20 1 0 -1.463689 1.921541 -0.763103 21 1 0 0.894522 1.431860 -1.355603 22 1 0 0.841566 2.678936 -0.121330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9121093 1.7180673 1.3059737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.2045263164 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.68D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 0.008332 -0.001569 -0.001098 Ang= 0.98 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= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1454 1003. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1453 552. Error on total polarization charges = 0.01505 SCF Done: E(RB3LYP) = -350.525208783 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0046 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 -0.000646278 -0.000519550 -0.000408044 2 6 -0.000777902 -0.000049226 -0.000252882 3 6 0.000476898 -0.000845674 0.001249597 4 6 0.001445902 -0.001173441 0.000797762 5 6 -0.003602673 0.006699556 0.000670530 6 6 0.000364581 -0.001656648 -0.001347244 7 1 -0.000101430 -0.000124612 0.000585836 8 1 0.001579458 -0.000038611 -0.000069001 9 8 0.002113036 -0.002481868 0.001035363 10 1 -0.000426906 0.000618615 -0.001815122 11 1 -0.000380031 -0.002021608 -0.000124405 12 1 0.000193003 0.000196720 0.000031399 13 1 -0.000651479 -0.000140064 -0.000124158 14 1 -0.000117736 0.000547782 -0.000229801 15 6 0.000157831 -0.000066401 0.000625554 16 1 0.000051301 0.000383984 -0.000370906 17 1 -0.000491766 0.000147236 -0.000555799 18 1 0.000091710 -0.000161352 -0.000109933 19 1 -0.000211437 -0.000278950 0.000210139 20 1 0.000398253 0.000543258 -0.000196772 21 1 -0.000197775 0.000218439 -0.000096112 22 1 0.000733442 0.000202413 0.000493998 ------------------------------------------------------------------- Cartesian Forces: Max 0.006699556 RMS 0.001216182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612327 RMS 0.000476913 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.31D-03 DEPred=-5.39D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8750D-01 Trust test= 9.85D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00459 0.00462 0.00563 0.01557 Eigenvalues --- 0.01826 0.01945 0.03481 0.03601 0.03966 Eigenvalues --- 0.04441 0.04544 0.04764 0.04785 0.04846 Eigenvalues --- 0.05394 0.05440 0.05490 0.05670 0.06183 Eigenvalues --- 0.06302 0.07463 0.08063 0.08152 0.08190 Eigenvalues --- 0.08383 0.08587 0.09134 0.12098 0.13983 Eigenvalues --- 0.14396 0.15996 0.16000 0.16000 0.16085 Eigenvalues --- 0.16556 0.17644 0.20495 0.27019 0.27376 Eigenvalues --- 0.27556 0.28662 0.28764 0.28814 0.28915 Eigenvalues --- 0.30612 0.31812 0.31862 0.31923 0.31941 Eigenvalues --- 0.31958 0.31975 0.31993 0.32014 0.32106 Eigenvalues --- 0.32138 0.32160 0.32450 0.43163 0.58825 RFO step: Lambda=-2.61839804D-04 EMin= 2.69466810D-03 Quartic linear search produced a step of 0.03434. Iteration 1 RMS(Cart)= 0.01372553 RMS(Int)= 0.00011157 Iteration 2 RMS(Cart)= 0.00013885 RMS(Int)= 0.00004008 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89690 0.00029 -0.00016 -0.00018 -0.00030 2.89660 R2 2.89658 0.00005 -0.00013 0.00064 0.00050 2.89708 R3 2.06923 -0.00023 -0.00135 -0.00024 -0.00160 2.06763 R4 2.06957 -0.00085 -0.00140 -0.00225 -0.00364 2.06592 R5 2.90114 0.00063 -0.00020 0.00135 0.00119 2.90233 R6 2.07571 -0.00005 -0.00112 0.00025 -0.00087 2.07484 R7 2.07081 -0.00070 -0.00133 -0.00177 -0.00310 2.06772 R8 2.90382 0.00026 -0.00015 0.00060 0.00045 2.90428 R9 2.07284 -0.00044 -0.00135 -0.00095 -0.00230 2.07054 R10 2.89278 -0.00041 -0.00044 -0.00131 -0.00174 2.89104 R11 2.88409 0.00083 -0.00071 0.00449 0.00375 2.88784 R12 2.07129 0.00010 -0.00126 0.00079 -0.00047 2.07082 R13 2.07031 -0.00065 -0.00132 -0.00163 -0.00295 2.06736 R14 2.90116 -0.00127 -0.00005 -0.00354 -0.00364 2.89752 R15 2.71098 0.00261 0.00158 0.00557 0.00716 2.71813 R16 2.07921 -0.00186 -0.00121 -0.00561 -0.00682 2.07239 R17 2.07183 -0.00059 -0.00129 -0.00142 -0.00271 2.06912 R18 2.07302 -0.00079 -0.00123 -0.00208 -0.00332 2.06970 R19 1.81941 0.00182 0.00134 0.00270 0.00404 1.82345 R20 2.06789 -0.00047 -0.00130 -0.00102 -0.00232 2.06556 R21 2.06865 -0.00066 -0.00128 -0.00166 -0.00294 2.06571 R22 2.06967 -0.00021 -0.00122 -0.00023 -0.00145 2.06822 A1 1.93963 0.00007 0.00014 0.00289 0.00294 1.94257 A2 1.90708 0.00014 -0.00018 0.00177 0.00160 1.90868 A3 1.92715 -0.00017 0.00033 -0.00314 -0.00277 1.92438 A4 1.91056 -0.00018 -0.00016 0.00027 0.00013 1.91069 A5 1.91805 0.00010 0.00006 -0.00217 -0.00208 1.91597 A6 1.85958 0.00005 -0.00020 0.00030 0.00008 1.85967 A7 1.95423 -0.00006 0.00043 0.00045 0.00083 1.95506 A8 1.90530 0.00024 -0.00010 0.00351 0.00341 1.90870 A9 1.92422 -0.00008 0.00041 -0.00212 -0.00169 1.92253 A10 1.89814 -0.00005 -0.00047 0.00262 0.00215 1.90029 A11 1.91824 0.00007 -0.00002 -0.00260 -0.00261 1.91563 A12 1.86114 -0.00011 -0.00029 -0.00185 -0.00215 1.85899 A13 1.92313 -0.00009 -0.00007 0.00089 0.00077 1.92390 A14 1.88062 -0.00011 -0.00031 -0.00054 -0.00085 1.87977 A15 1.95064 0.00016 0.00049 -0.00038 0.00014 1.95077 A16 1.88463 -0.00005 -0.00039 -0.00239 -0.00278 1.88185 A17 1.94111 -0.00010 0.00020 -0.00115 -0.00093 1.94018 A18 1.88098 0.00018 0.00004 0.00357 0.00360 1.88458 A19 1.97907 -0.00017 0.00061 0.00459 0.00505 1.98412 A20 1.90279 0.00009 -0.00001 -0.00009 -0.00007 1.90272 A21 1.92648 0.00000 0.00019 -0.00206 -0.00180 1.92468 A22 1.88228 -0.00012 -0.00053 -0.00116 -0.00165 1.88063 A23 1.90516 0.00025 -0.00022 -0.00008 -0.00025 1.90491 A24 1.86406 -0.00006 -0.00011 -0.00153 -0.00167 1.86239 A25 1.93562 0.00050 -0.00025 0.01199 0.01154 1.94716 A26 1.87859 -0.00026 -0.00130 -0.00219 -0.00341 1.87518 A27 1.89333 0.00040 -0.00075 0.00616 0.00541 1.89873 A28 1.95297 -0.00039 0.00141 -0.00593 -0.00449 1.94847 A29 1.90087 0.00005 -0.00059 0.00099 0.00034 1.90120 A30 1.90130 -0.00030 0.00150 -0.01104 -0.00960 1.89170 A31 1.95434 0.00037 0.00028 0.00860 0.00870 1.96303 A32 1.93436 -0.00017 0.00044 -0.00055 -0.00008 1.93428 A33 1.90770 0.00063 0.00010 0.00493 0.00512 1.91283 A34 1.91026 0.00022 -0.00033 0.00169 0.00140 1.91166 A35 1.89662 -0.00120 -0.00023 -0.01509 -0.01529 1.88133 A36 1.85767 0.00011 -0.00030 -0.00037 -0.00073 1.85694 A37 1.89975 -0.00133 0.00084 -0.00890 -0.00806 1.89169 A38 1.94152 -0.00020 0.00003 -0.00108 -0.00104 1.94048 A39 1.94550 -0.00042 0.00019 -0.00276 -0.00257 1.94292 A40 1.93693 0.00005 -0.00019 0.00014 -0.00004 1.93689 A41 1.87838 0.00037 0.00009 0.00279 0.00288 1.88126 A42 1.87957 0.00008 -0.00005 0.00052 0.00047 1.88004 A43 1.87897 0.00015 -0.00008 0.00061 0.00053 1.87950 D1 -0.97200 0.00015 0.00089 -0.00083 0.00008 -0.97192 D2 1.13079 0.00021 0.00052 0.00511 0.00563 1.13642 D3 -3.11342 0.00017 0.00034 0.00371 0.00405 -3.10937 D4 1.13818 0.00006 0.00067 0.00253 0.00319 1.14137 D5 -3.04221 0.00012 0.00029 0.00846 0.00874 -3.03348 D6 -1.00324 0.00007 0.00011 0.00707 0.00717 -0.99608 D7 -3.10517 0.00009 0.00050 0.00212 0.00264 -3.10253 D8 -1.00238 0.00015 0.00012 0.00806 0.00818 -0.99419 D9 1.03659 0.00011 -0.00005 0.00666 0.00661 1.04321 D10 0.95868 -0.00040 -0.00053 -0.01903 -0.01959 0.93909 D11 3.09719 0.00004 -0.00044 -0.01115 -0.01161 3.08558 D12 -1.14390 0.00045 -0.00049 -0.00894 -0.00944 -1.15333 D13 -1.14945 -0.00049 -0.00029 -0.02328 -0.02357 -1.17302 D14 0.98907 -0.00006 -0.00020 -0.01540 -0.01560 0.97347 D15 3.03116 0.00036 -0.00025 -0.01319 -0.01342 3.01774 D16 3.09711 -0.00050 0.00002 -0.02255 -0.02255 3.07456 D17 -1.04756 -0.00007 0.00011 -0.01467 -0.01457 -1.06213 D18 0.99454 0.00035 0.00006 -0.01246 -0.01240 0.98214 D19 0.95126 0.00013 -0.00103 0.00583 0.00478 0.95604 D20 -1.10098 0.00030 -0.00033 0.00852 0.00818 -1.09280 D21 3.11884 0.00005 -0.00047 0.00472 0.00424 3.12307 D22 -1.15568 -0.00010 -0.00086 -0.00060 -0.00147 -1.15716 D23 3.07526 0.00007 -0.00017 0.00209 0.00193 3.07719 D24 1.01189 -0.00018 -0.00031 -0.00172 -0.00202 1.00987 D25 3.09608 0.00003 -0.00022 0.00157 0.00133 3.09741 D26 1.04383 0.00020 0.00047 0.00427 0.00474 1.04857 D27 -1.01953 -0.00005 0.00033 0.00046 0.00079 -1.01874 D28 -0.94258 0.00033 0.00042 0.01142 0.01187 -0.93071 D29 1.15451 0.00014 0.00015 0.01287 0.01301 1.16753 D30 -3.08633 0.00012 0.00013 0.00977 0.00992 -3.07642 D31 1.10719 0.00013 -0.00023 0.00988 0.00966 1.11684 D32 -3.07891 -0.00007 -0.00050 0.01132 0.01080 -3.06810 D33 -1.03657 -0.00009 -0.00052 0.00822 0.00770 -1.02887 D34 -3.11563 0.00027 -0.00030 0.01209 0.01180 -3.10383 D35 -1.01854 0.00007 -0.00057 0.01354 0.01295 -1.00560 D36 1.02379 0.00005 -0.00060 0.01044 0.00985 1.03364 D37 1.01537 0.00003 -0.00030 -0.00137 -0.00166 1.01372 D38 3.11198 0.00008 -0.00003 -0.00043 -0.00045 3.11153 D39 -1.07697 0.00003 -0.00013 -0.00141 -0.00153 -1.07850 D40 -3.11035 -0.00005 0.00011 -0.00134 -0.00124 -3.11160 D41 -1.01375 0.00001 0.00038 -0.00040 -0.00004 -1.01379 D42 1.08049 -0.00005 0.00028 -0.00138 -0.00111 1.07937 D43 -1.04778 -0.00005 -0.00022 -0.00273 -0.00295 -1.05073 D44 1.04882 0.00001 0.00005 -0.00179 -0.00174 1.04707 D45 -3.14013 -0.00005 -0.00006 -0.00276 -0.00282 3.14024 D46 0.93620 -0.00050 -0.00008 -0.02930 -0.02944 0.90677 D47 -1.20540 -0.00015 -0.00082 -0.02797 -0.02881 -1.23420 D48 3.02304 0.00012 -0.00146 -0.01701 -0.01849 3.00456 D49 -1.17250 -0.00042 -0.00010 -0.03128 -0.03140 -1.20390 D50 2.96908 -0.00008 -0.00083 -0.02995 -0.03077 2.93832 D51 0.91434 0.00020 -0.00148 -0.01899 -0.02045 0.89389 D52 3.09169 -0.00042 0.00043 -0.02880 -0.02841 3.06328 D53 0.95009 -0.00007 -0.00030 -0.02748 -0.02778 0.92231 D54 -1.10466 0.00020 -0.00094 -0.01651 -0.01746 -1.12211 D55 -0.93431 0.00056 0.00024 0.03293 0.03322 -0.90109 D56 -3.08648 0.00036 -0.00028 0.02651 0.02627 -3.06021 D57 1.17470 0.00078 0.00039 0.03442 0.03480 1.20949 D58 1.16358 0.00031 -0.00062 0.03436 0.03376 1.19734 D59 -0.98859 0.00011 -0.00114 0.02795 0.02680 -0.96179 D60 -3.01060 0.00053 -0.00047 0.03586 0.03533 -2.97527 D61 -3.01663 -0.00028 0.00171 0.01745 0.01920 -2.99743 D62 1.11439 -0.00048 0.00119 0.01103 0.01224 1.12663 D63 -0.90762 -0.00006 0.00187 0.01894 0.02077 -0.88685 D64 -3.13478 -0.00001 0.00023 0.00177 0.00193 -3.13285 D65 1.01752 -0.00021 0.00050 -0.00797 -0.00734 1.01017 D66 -1.08521 0.00017 -0.00053 0.00194 0.00137 -1.08384 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.071430 0.001800 NO RMS Displacement 0.013721 0.001200 NO Predicted change in Energy=-1.408399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022893 0.006432 0.004655 2 6 0 -0.006399 -0.005904 1.537332 3 6 0 1.423536 -0.002043 2.097778 4 6 0 2.214897 1.185340 1.526937 5 6 0 2.198551 1.256860 0.000520 6 6 0 0.769296 1.195418 -0.551261 7 1 0 0.800295 1.165161 -1.645334 8 1 0 0.266122 2.130218 -0.281987 9 8 0 3.003859 0.170937 -0.490573 10 1 0 3.009406 0.207963 -1.454773 11 1 0 2.661055 2.200212 -0.313865 12 1 0 1.785246 2.117919 1.909735 13 1 0 3.252027 1.151388 1.873407 14 1 0 1.914381 -0.923308 1.764818 15 6 0 1.433376 0.011918 3.627554 16 1 0 0.896304 -0.849041 4.033832 17 1 0 2.453734 -0.016021 4.018727 18 1 0 0.953680 0.916482 4.014191 19 1 0 -0.538062 0.877740 1.914185 20 1 0 -0.548620 -0.878833 1.913149 21 1 0 0.408474 -0.926594 -0.370225 22 1 0 -1.051953 0.043418 -0.362555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532816 0.000000 3 C 2.544286 1.535847 0.000000 4 C 2.952097 2.520580 1.536877 0.000000 5 C 2.549197 2.969540 2.565926 1.528179 0.000000 6 C 1.533066 2.531224 2.979824 2.531556 1.533300 7 H 2.177787 3.485901 3.970098 3.473444 2.161565 8 H 2.162443 2.819078 3.398444 2.821830 2.139357 9 O 3.071408 3.633913 3.037582 2.392033 1.438375 10 H 3.371258 4.253646 3.896114 3.236836 1.968641 11 H 3.481049 3.925453 3.492478 2.148854 1.096659 12 H 3.370027 2.803444 2.158804 1.095828 2.134794 13 H 3.940592 3.474134 2.173505 1.093998 2.151427 14 H 2.777701 2.140742 1.095682 2.143197 2.818977 15 C 3.904632 2.538168 1.529872 2.529879 3.910339 16 H 4.220311 2.785366 2.178000 3.487393 4.732681 17 H 4.716668 3.494234 2.179804 2.776567 4.222715 18 H 4.225905 2.812006 2.176487 2.801676 4.216055 19 H 2.161222 1.097957 2.157682 2.797028 3.360788 20 H 2.168510 1.094189 2.166160 3.470878 3.970678 21 H 1.094143 2.158370 2.824214 3.364915 2.847683 22 H 1.093240 2.169144 3.490465 3.942902 3.488559 6 7 8 9 10 6 C 0.000000 7 H 1.094930 0.000000 8 H 1.095237 1.753679 0.000000 9 O 2.458967 2.679114 3.373055 0.000000 10 H 2.609501 2.415101 3.549098 0.964927 0.000000 11 H 2.155162 2.511288 2.396167 2.065599 2.322085 12 H 2.817742 3.810038 2.666746 3.322234 4.057883 13 H 3.470578 4.288673 3.810441 2.571240 3.467809 14 H 3.341323 4.151147 4.028671 2.733335 3.583939 15 C 4.393652 5.434529 4.597194 4.410292 5.324693 16 H 5.021854 6.026537 5.281988 5.094348 5.975553 17 H 5.018935 6.017527 5.280921 4.546578 5.506191 18 H 4.577681 5.667062 4.516972 5.005195 5.885370 19 H 2.808652 3.813658 2.653033 4.339083 4.937915 20 H 3.480336 4.319755 3.812717 4.415881 5.018324 21 H 2.160069 2.480900 3.061396 2.820475 3.037813 22 H 2.163252 2.516873 2.469523 4.059835 4.208878 11 12 13 14 15 11 H 0.000000 12 H 2.391278 0.000000 13 H 2.496685 1.756971 0.000000 14 H 3.825549 3.047416 2.470922 0.000000 15 C 4.672324 2.740430 2.771807 2.139112 0.000000 16 H 5.595959 3.755643 3.770753 2.488055 1.093049 17 H 4.870936 3.073829 2.569536 2.488810 1.093127 18 H 4.826506 2.561970 3.149688 3.060630 1.094456 19 H 4.116733 2.633596 3.800174 3.046401 2.751700 20 H 4.974146 3.798351 4.309095 2.467864 2.767838 21 H 3.854116 4.045093 4.175846 2.612695 4.232430 22 H 4.294247 4.185279 4.975075 3.776164 4.700939 16 17 18 19 20 16 H 0.000000 17 H 1.766277 0.000000 18 H 1.766564 1.766280 0.000000 19 H 3.087407 3.765468 2.576204 0.000000 20 H 2.566318 3.767231 3.145543 1.756605 0.000000 21 H 4.431671 4.926980 4.787200 3.061058 2.476310 22 H 4.890849 5.611506 4.892925 2.478653 2.506536 21 22 21 H 0.000000 22 H 1.753234 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.621395 1.629679 -0.307246 2 6 0 -0.861041 1.312085 -0.081320 3 6 0 -1.169652 -0.177353 -0.293831 4 6 0 -0.258307 -1.040710 0.592766 5 6 0 1.229574 -0.735175 0.424866 6 6 0 1.518747 0.762276 0.583071 7 1 0 2.576345 0.954822 0.375022 8 1 0 1.357599 1.025042 1.634036 9 8 0 1.625200 -1.217776 -0.871089 10 1 0 2.566061 -1.038598 -0.988388 11 1 0 1.791954 -1.288550 1.186551 12 1 0 -0.517739 -0.870888 1.643811 13 1 0 -0.431204 -2.102467 0.393742 14 1 0 -0.946276 -0.418054 -1.339148 15 6 0 -2.645265 -0.492704 -0.041587 16 1 0 -3.292706 0.099429 -0.693474 17 1 0 -2.862973 -1.548252 -0.224204 18 1 0 -2.921993 -0.270377 0.993703 19 1 0 -1.140821 1.590192 0.943321 20 1 0 -1.482175 1.917378 -0.748450 21 1 0 0.873360 1.456713 -1.357839 22 1 0 0.816258 2.687227 -0.110280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9091087 1.7135387 1.2973852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.8147741503 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.62D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000013 0.000318 -0.003036 Ang= -0.35 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= 6553452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1478 482. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1459 1448. Error on total polarization charges = 0.01502 SCF Done: E(RB3LYP) = -350.525343058 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0046 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 0.000322565 0.000441970 0.000135061 2 6 0.000165813 0.000018083 -0.000323243 3 6 -0.000147065 0.000323190 -0.000011698 4 6 -0.000228924 -0.000140276 -0.000354644 5 6 -0.001681238 0.001732836 0.000522004 6 6 0.000417511 -0.000585986 0.000726121 7 1 0.000142183 -0.000053084 -0.000191372 8 1 -0.000328348 0.000491230 0.000094864 9 8 0.001566234 -0.002067439 -0.000804114 10 1 -0.000161195 0.000050930 0.000279358 11 1 0.000047486 0.000162488 0.000066879 12 1 -0.000144017 0.000334762 0.000198862 13 1 0.000287500 0.000001697 -0.000176798 14 1 0.000104291 -0.000369472 -0.000122895 15 6 0.000066253 0.000005174 -0.000119435 16 1 -0.000158810 -0.000218832 0.000066105 17 1 0.000303126 0.000016380 0.000082796 18 1 -0.000117360 0.000211282 0.000013825 19 1 -0.000093470 0.000148032 0.000047859 20 1 -0.000181879 -0.000318944 0.000099523 21 1 0.000147219 -0.000303390 -0.000100283 22 1 -0.000327874 0.000119367 -0.000128775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067439 RMS 0.000507438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487495 RMS 0.000259072 Search for a local minimum. Step number 3 out of a maximum of 132 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 DE= -1.34D-04 DEPred=-1.41D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0748D-01 Trust test= 9.53D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00454 0.00482 0.00547 0.01556 Eigenvalues --- 0.01813 0.01952 0.03469 0.03621 0.03954 Eigenvalues --- 0.04453 0.04516 0.04756 0.04786 0.04907 Eigenvalues --- 0.05407 0.05449 0.05471 0.05655 0.06074 Eigenvalues --- 0.06362 0.07535 0.08073 0.08123 0.08201 Eigenvalues --- 0.08445 0.08649 0.09239 0.12177 0.13977 Eigenvalues --- 0.14489 0.15758 0.16000 0.16002 0.16022 Eigenvalues --- 0.16599 0.17688 0.20507 0.26091 0.27439 Eigenvalues --- 0.27594 0.28560 0.28757 0.28816 0.29188 Eigenvalues --- 0.30935 0.31814 0.31888 0.31926 0.31943 Eigenvalues --- 0.31965 0.31993 0.32007 0.32078 0.32114 Eigenvalues --- 0.32149 0.32199 0.33151 0.41979 0.59651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.86098118D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02492 -0.02492 Iteration 1 RMS(Cart)= 0.00254013 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89660 -0.00017 -0.00001 -0.00025 -0.00025 2.89635 R2 2.89708 -0.00031 0.00001 -0.00100 -0.00098 2.89609 R3 2.06763 0.00035 -0.00004 0.00087 0.00083 2.06846 R4 2.06592 0.00036 -0.00009 0.00073 0.00064 2.06656 R5 2.90233 0.00009 0.00003 0.00065 0.00068 2.90301 R6 2.07484 0.00018 -0.00002 0.00041 0.00039 2.07523 R7 2.06772 0.00038 -0.00008 0.00084 0.00077 2.06848 R8 2.90428 0.00007 0.00001 0.00026 0.00027 2.90454 R9 2.07054 0.00039 -0.00006 0.00096 0.00090 2.07144 R10 2.89104 0.00004 -0.00004 -0.00001 -0.00005 2.89099 R11 2.88784 -0.00044 0.00009 -0.00161 -0.00151 2.88633 R12 2.07082 0.00041 -0.00001 0.00115 0.00113 2.07195 R13 2.06736 0.00022 -0.00007 0.00035 0.00028 2.06763 R14 2.89752 -0.00047 -0.00009 -0.00214 -0.00223 2.89529 R15 2.71813 0.00249 0.00018 0.00622 0.00640 2.72453 R16 2.07239 0.00014 -0.00017 -0.00016 -0.00033 2.07205 R17 2.06912 0.00020 -0.00007 0.00031 0.00025 2.06936 R18 2.06970 0.00059 -0.00008 0.00149 0.00141 2.07110 R19 1.82345 -0.00028 0.00010 -0.00006 0.00004 1.82348 R20 2.06556 0.00027 -0.00006 0.00057 0.00052 2.06608 R21 2.06571 0.00031 -0.00007 0.00065 0.00058 2.06629 R22 2.06822 0.00023 -0.00004 0.00052 0.00048 2.06870 A1 1.94257 0.00001 0.00007 0.00054 0.00061 1.94317 A2 1.90868 -0.00004 0.00004 -0.00003 0.00001 1.90869 A3 1.92438 0.00004 -0.00007 -0.00013 -0.00020 1.92418 A4 1.91069 -0.00000 0.00000 0.00004 0.00004 1.91074 A5 1.91597 -0.00004 -0.00005 -0.00087 -0.00092 1.91505 A6 1.85967 0.00003 0.00000 0.00045 0.00045 1.86012 A7 1.95506 -0.00016 0.00002 0.00032 0.00033 1.95539 A8 1.90870 0.00004 0.00008 -0.00007 0.00002 1.90872 A9 1.92253 0.00004 -0.00004 -0.00020 -0.00024 1.92228 A10 1.90029 0.00003 0.00005 -0.00004 0.00002 1.90031 A11 1.91563 0.00009 -0.00006 0.00004 -0.00002 1.91561 A12 1.85899 -0.00002 -0.00005 -0.00007 -0.00012 1.85886 A13 1.92390 -0.00001 0.00002 0.00058 0.00060 1.92450 A14 1.87977 -0.00006 -0.00002 -0.00079 -0.00081 1.87896 A15 1.95077 0.00010 0.00000 0.00054 0.00054 1.95132 A16 1.88185 0.00006 -0.00007 0.00009 0.00002 1.88187 A17 1.94018 -0.00010 -0.00002 -0.00069 -0.00071 1.93947 A18 1.88458 0.00000 0.00009 0.00024 0.00033 1.88491 A19 1.98412 -0.00007 0.00013 -0.00080 -0.00068 1.98344 A20 1.90272 -0.00002 -0.00000 0.00105 0.00105 1.90377 A21 1.92468 0.00017 -0.00004 0.00049 0.00044 1.92512 A22 1.88063 0.00012 -0.00004 0.00146 0.00142 1.88205 A23 1.90491 -0.00020 -0.00001 -0.00261 -0.00261 1.90229 A24 1.86239 0.00001 -0.00004 0.00053 0.00049 1.86288 A25 1.94716 0.00004 0.00029 -0.00029 -0.00001 1.94716 A26 1.87518 -0.00018 -0.00008 -0.00208 -0.00216 1.87302 A27 1.89873 -0.00003 0.00013 0.00038 0.00052 1.89925 A28 1.94847 0.00008 -0.00011 0.00017 0.00006 1.94853 A29 1.90120 -0.00001 0.00001 0.00075 0.00076 1.90196 A30 1.89170 0.00009 -0.00024 0.00109 0.00085 1.89255 A31 1.96303 0.00015 0.00022 0.00122 0.00143 1.96446 A32 1.93428 -0.00005 -0.00000 -0.00067 -0.00067 1.93361 A33 1.91283 -0.00002 0.00013 0.00100 0.00113 1.91396 A34 1.91166 -0.00014 0.00003 -0.00178 -0.00175 1.90991 A35 1.88133 0.00002 -0.00038 0.00008 -0.00031 1.88102 A36 1.85694 0.00004 -0.00002 0.00013 0.00011 1.85705 A37 1.89169 -0.00026 -0.00020 -0.00218 -0.00238 1.88931 A38 1.94048 -0.00003 -0.00003 -0.00018 -0.00020 1.94028 A39 1.94292 -0.00001 -0.00006 -0.00021 -0.00027 1.94265 A40 1.93689 -0.00010 -0.00000 -0.00074 -0.00074 1.93615 A41 1.88126 0.00005 0.00007 0.00074 0.00081 1.88207 A42 1.88004 0.00005 0.00001 0.00023 0.00024 1.88028 A43 1.87950 0.00005 0.00001 0.00022 0.00023 1.87973 D1 -0.97192 0.00005 0.00000 0.00404 0.00404 -0.96788 D2 1.13642 0.00001 0.00014 0.00415 0.00429 1.14071 D3 -3.10937 0.00003 0.00010 0.00391 0.00401 -3.10536 D4 1.14137 0.00003 0.00008 0.00441 0.00449 1.14587 D5 -3.03348 -0.00002 0.00022 0.00453 0.00474 -3.02873 D6 -0.99608 0.00000 0.00018 0.00428 0.00446 -0.99161 D7 -3.10253 0.00007 0.00007 0.00487 0.00494 -3.09759 D8 -0.99419 0.00002 0.00020 0.00498 0.00519 -0.98900 D9 1.04321 0.00004 0.00016 0.00474 0.00491 1.04811 D10 0.93909 0.00003 -0.00049 -0.00169 -0.00218 0.93691 D11 3.08558 -0.00008 -0.00029 -0.00362 -0.00391 3.08166 D12 -1.15333 -0.00008 -0.00024 -0.00326 -0.00349 -1.15683 D13 -1.17302 0.00008 -0.00059 -0.00203 -0.00261 -1.17564 D14 0.97347 -0.00004 -0.00039 -0.00396 -0.00435 0.96912 D15 3.01774 -0.00004 -0.00033 -0.00359 -0.00393 3.01381 D16 3.07456 0.00007 -0.00056 -0.00209 -0.00265 3.07191 D17 -1.06213 -0.00005 -0.00036 -0.00403 -0.00439 -1.06653 D18 0.98214 -0.00005 -0.00031 -0.00366 -0.00397 0.97817 D19 0.95604 0.00001 0.00012 -0.00227 -0.00215 0.95389 D20 -1.09280 -0.00002 0.00020 -0.00224 -0.00203 -1.09483 D21 3.12307 -0.00005 0.00011 -0.00235 -0.00225 3.12082 D22 -1.15716 0.00005 -0.00004 -0.00236 -0.00240 -1.15956 D23 3.07719 0.00002 0.00005 -0.00233 -0.00228 3.07490 D24 1.00987 -0.00001 -0.00005 -0.00245 -0.00250 1.00738 D25 3.09741 0.00001 0.00003 -0.00228 -0.00225 3.09516 D26 1.04857 -0.00002 0.00012 -0.00225 -0.00213 1.04644 D27 -1.01874 -0.00005 0.00002 -0.00237 -0.00235 -1.02109 D28 -0.93071 -0.00007 0.00030 -0.00067 -0.00037 -0.93108 D29 1.16753 0.00003 0.00032 0.00141 0.00173 1.16926 D30 -3.07642 0.00012 0.00025 0.00295 0.00320 -3.07322 D31 1.11684 -0.00010 0.00024 -0.00125 -0.00101 1.11584 D32 -3.06810 -0.00001 0.00027 0.00083 0.00110 -3.06700 D33 -1.02887 0.00008 0.00019 0.00237 0.00257 -1.02630 D34 -3.10383 -0.00012 0.00029 -0.00129 -0.00100 -3.10483 D35 -1.00560 -0.00003 0.00032 0.00079 0.00111 -1.00449 D36 1.03364 0.00007 0.00025 0.00233 0.00258 1.03622 D37 1.01372 -0.00001 -0.00004 0.00013 0.00009 1.01381 D38 3.11153 0.00002 -0.00001 0.00081 0.00080 3.11233 D39 -1.07850 0.00000 -0.00004 0.00045 0.00041 -1.07808 D40 -3.11160 -0.00002 -0.00003 0.00077 0.00074 -3.11086 D41 -1.01379 0.00001 -0.00000 0.00145 0.00145 -1.01234 D42 1.07937 -0.00001 -0.00003 0.00109 0.00106 1.08044 D43 -1.05073 -0.00000 -0.00007 0.00063 0.00056 -1.05018 D44 1.04707 0.00003 -0.00004 0.00131 0.00127 1.04834 D45 3.14024 0.00001 -0.00007 0.00095 0.00088 3.14112 D46 0.90677 0.00000 -0.00073 0.00199 0.00125 0.90802 D47 -1.23420 -0.00000 -0.00072 0.00335 0.00263 -1.23157 D48 3.00456 0.00000 -0.00046 0.00299 0.00253 3.00709 D49 -1.20390 -0.00001 -0.00078 0.00014 -0.00064 -1.20454 D50 2.93832 -0.00002 -0.00077 0.00150 0.00074 2.93905 D51 0.89389 -0.00002 -0.00051 0.00114 0.00064 0.89453 D52 3.06328 0.00002 -0.00071 0.00009 -0.00062 3.06266 D53 0.92231 0.00001 -0.00069 0.00145 0.00076 0.92307 D54 -1.12211 0.00001 -0.00044 0.00109 0.00066 -1.12146 D55 -0.90109 -0.00005 0.00083 -0.00132 -0.00049 -0.90158 D56 -3.06021 0.00002 0.00065 -0.00000 0.00065 -3.05956 D57 1.20949 0.00004 0.00087 0.00074 0.00160 1.21110 D58 1.19734 -0.00019 0.00084 -0.00406 -0.00322 1.19412 D59 -0.96179 -0.00012 0.00067 -0.00274 -0.00207 -0.96386 D60 -2.97527 -0.00010 0.00088 -0.00200 -0.00112 -2.97639 D61 -2.99743 -0.00003 0.00048 -0.00211 -0.00163 -2.99906 D62 1.12663 0.00004 0.00031 -0.00079 -0.00049 1.12615 D63 -0.88685 0.00006 0.00052 -0.00005 0.00046 -0.88638 D64 -3.13285 -0.00003 0.00005 -0.00400 -0.00396 -3.13681 D65 1.01017 -0.00001 -0.00018 -0.00235 -0.00253 1.00764 D66 -1.08384 -0.00011 0.00003 -0.00409 -0.00406 -1.08790 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.011373 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-1.431265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023555 0.007827 0.004222 2 6 0 -0.006570 -0.007742 1.536730 3 6 0 1.423669 -0.001537 2.097368 4 6 0 2.213855 1.187113 1.527155 5 6 0 2.197859 1.257913 0.001502 6 6 0 0.769834 1.196063 -0.550148 7 1 0 0.803019 1.164708 -1.644256 8 1 0 0.266923 2.132342 -0.282499 9 8 0 3.004385 0.167326 -0.487179 10 1 0 3.007088 0.201944 -1.451500 11 1 0 2.661318 2.200307 -0.313732 12 1 0 1.784567 2.120089 1.911112 13 1 0 3.251943 1.152933 1.871188 14 1 0 1.915597 -0.922509 1.763630 15 6 0 1.434252 0.012368 3.627112 16 1 0 0.898708 -0.849830 4.033514 17 1 0 2.455265 -0.013102 4.017596 18 1 0 0.952629 0.916380 4.013367 19 1 0 -0.540631 0.873797 1.915719 20 1 0 -0.546788 -0.883200 1.910728 21 1 0 0.405979 -0.925650 -0.372918 22 1 0 -1.053034 0.048118 -0.362465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532681 0.000000 3 C 2.544760 1.536209 0.000000 4 C 2.952294 2.521519 1.537019 0.000000 5 C 2.549000 2.969564 2.564808 1.527378 0.000000 6 C 1.532546 2.531207 2.978437 2.529913 1.532122 7 H 2.176942 3.485505 3.968008 3.471139 2.159348 8 H 2.163365 2.822118 3.399304 2.821143 2.138644 9 O 3.071699 3.632176 3.034314 2.392162 1.441761 10 H 3.367730 4.249190 3.891412 3.236072 1.970061 11 H 3.480892 3.926489 3.491890 2.148406 1.096482 12 H 3.371525 2.806421 2.160147 1.096428 2.135595 13 H 3.940268 3.475188 2.174062 1.094145 2.148915 14 H 2.778732 2.140796 1.096158 2.143684 2.817624 15 C 3.905196 2.538912 1.529844 2.529354 3.908904 16 H 4.221533 2.786139 2.178037 3.487203 4.731542 17 H 4.717219 3.495047 2.179816 2.775084 4.220278 18 H 4.225121 2.812081 2.176121 2.800936 4.214535 19 H 2.161271 1.098164 2.158166 2.799347 3.363197 20 H 2.168518 1.094595 2.166764 3.471955 3.970214 21 H 1.094584 2.158589 2.827010 3.367856 2.849381 22 H 1.093577 2.169135 3.491031 3.942148 3.487747 6 7 8 9 10 6 C 0.000000 7 H 1.095060 0.000000 8 H 1.095981 1.754451 0.000000 9 O 2.460789 2.679479 3.375927 0.000000 10 H 2.608833 2.412880 3.549860 0.964947 0.000000 11 H 2.154556 2.509190 2.395564 2.069007 2.325409 12 H 2.818032 3.810096 2.667456 3.324610 4.059679 13 H 3.467793 4.284356 3.808930 2.567995 3.464764 14 H 3.339863 4.148252 4.029502 2.727515 3.576704 15 C 4.392276 5.432648 4.598044 4.406441 5.319968 16 H 5.021179 6.025329 5.283982 5.089709 5.969663 17 H 5.016676 6.014459 5.280396 4.541704 5.501069 18 H 4.575730 5.665046 4.516992 5.002569 5.881836 19 H 2.810991 3.816208 2.658616 4.340525 4.937191 20 H 3.480336 4.319007 3.816525 4.411847 5.011203 21 H 2.159969 2.478616 3.062487 2.821234 3.033245 22 H 2.162372 2.516882 2.468334 4.061085 4.206453 11 12 13 14 15 11 H 0.000000 12 H 2.392709 0.000000 13 H 2.493933 1.757889 0.000000 14 H 3.824070 3.048986 2.470799 0.000000 15 C 4.671512 2.740413 2.772753 2.139686 0.000000 16 H 5.595415 3.756295 3.771528 2.488317 1.093323 17 H 4.868473 3.072069 2.569319 2.489704 1.093432 18 H 4.826165 2.561350 3.151465 3.061068 1.094711 19 H 4.120990 2.638145 3.803093 3.046786 2.751562 20 H 4.974755 3.801968 4.310192 2.467089 2.769934 21 H 3.855083 4.048928 4.178040 2.616064 4.235264 22 H 4.293100 4.184996 4.974198 3.778249 4.701553 16 17 18 19 20 16 H 0.000000 17 H 1.767268 0.000000 18 H 1.767147 1.766881 0.000000 19 H 3.086688 3.765616 2.575222 0.000000 20 H 2.568422 3.769388 3.147670 1.757015 0.000000 21 H 4.434543 4.930408 4.788674 3.061362 2.474795 22 H 4.892876 5.612204 4.891265 2.476777 2.508196 21 22 21 H 0.000000 22 H 1.754153 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.623550 1.629685 -0.306163 2 6 0 -0.859499 1.313336 -0.083449 3 6 0 -1.168844 -0.176684 -0.293410 4 6 0 -0.258682 -1.039710 0.594969 5 6 0 1.228596 -0.735625 0.426386 6 6 0 1.518821 0.760517 0.583631 7 1 0 2.576735 0.950366 0.374033 8 1 0 1.359737 1.023432 1.635649 9 8 0 1.620868 -1.219603 -0.873830 10 1 0 2.561049 -1.037920 -0.992884 11 1 0 1.791358 -1.289811 1.186945 12 1 0 -0.519002 -0.870121 1.646458 13 1 0 -0.429858 -2.101789 0.395369 14 1 0 -0.944630 -0.418718 -1.338738 15 6 0 -2.644545 -0.491633 -0.041346 16 1 0 -3.291664 0.099541 -0.694878 17 1 0 -2.861745 -1.548006 -0.221599 18 1 0 -2.921187 -0.266847 0.993706 19 1 0 -1.141968 1.594135 0.939942 20 1 0 -1.478594 1.917806 -0.753877 21 1 0 0.877216 1.458602 -1.357114 22 1 0 0.819225 2.686843 -0.106069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058466 1.7147437 1.2984067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7962413808 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.60D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000066 -0.000083 0.000436 Ang= 0.05 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= 6580083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1469 272. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1446 939. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525360426 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0046 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 0.000154906 0.000132701 0.000070332 2 6 0.000093919 0.000052456 -0.000020026 3 6 -0.000055819 0.000116517 -0.000126741 4 6 -0.000034582 -0.000039335 -0.000121725 5 6 -0.000863056 0.000524113 0.000459400 6 6 0.000265877 -0.000155880 0.000125161 7 1 -0.000053554 0.000026322 -0.000161399 8 1 -0.000148841 0.000069276 0.000008072 9 8 0.000575189 -0.000547998 -0.000510908 10 1 -0.000080037 -0.000018484 0.000239202 11 1 0.000203315 0.000028841 -0.000091927 12 1 -0.000028792 -0.000009133 0.000034842 13 1 0.000122561 0.000010833 0.000062748 14 1 0.000034744 -0.000068014 -0.000009815 15 6 -0.000033900 -0.000014329 -0.000060156 16 1 -0.000033469 -0.000069388 0.000061333 17 1 0.000084814 -0.000014284 0.000046677 18 1 -0.000034517 0.000057866 0.000021452 19 1 -0.000017414 0.000060807 0.000003507 20 1 -0.000047371 -0.000102594 0.000042794 21 1 0.000024507 -0.000048826 -0.000016156 22 1 -0.000128479 0.000008531 -0.000056667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863056 RMS 0.000198918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797053 RMS 0.000084517 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.74D-05 DEPred=-1.43D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 8.4853D-01 7.0909D-02 Trust test= 1.21D+00 RLast= 2.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.00453 0.00482 0.00567 0.01497 Eigenvalues --- 0.01813 0.01936 0.03469 0.03634 0.03950 Eigenvalues --- 0.04373 0.04507 0.04755 0.04793 0.04924 Eigenvalues --- 0.05417 0.05455 0.05467 0.05647 0.06205 Eigenvalues --- 0.06349 0.07542 0.08092 0.08196 0.08379 Eigenvalues --- 0.08547 0.08642 0.09241 0.12184 0.14009 Eigenvalues --- 0.14721 0.15474 0.16000 0.16021 0.16051 Eigenvalues --- 0.16602 0.17681 0.20468 0.25492 0.27440 Eigenvalues --- 0.27598 0.28328 0.28741 0.28829 0.29224 Eigenvalues --- 0.31040 0.31760 0.31821 0.31907 0.31941 Eigenvalues --- 0.31965 0.31993 0.32005 0.32076 0.32117 Eigenvalues --- 0.32148 0.32202 0.32722 0.33803 0.59184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.01564906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18594 -0.18642 0.00048 Iteration 1 RMS(Cart)= 0.00076987 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89635 -0.00002 -0.00005 -0.00003 -0.00008 2.89627 R2 2.89609 -0.00009 -0.00018 -0.00032 -0.00050 2.89559 R3 2.06846 0.00006 0.00016 0.00004 0.00019 2.06866 R4 2.06656 0.00014 0.00012 0.00031 0.00043 2.06699 R5 2.90301 -0.00005 0.00013 -0.00022 -0.00009 2.90292 R6 2.07523 0.00006 0.00007 0.00011 0.00018 2.07541 R7 2.06848 0.00012 0.00014 0.00024 0.00039 2.06887 R8 2.90454 -0.00003 0.00005 -0.00017 -0.00012 2.90443 R9 2.07144 0.00008 0.00017 0.00008 0.00025 2.07169 R10 2.89099 0.00007 -0.00001 0.00023 0.00022 2.89121 R11 2.88633 -0.00005 -0.00028 -0.00007 -0.00035 2.88598 R12 2.07195 0.00002 0.00021 -0.00011 0.00010 2.07205 R13 2.06763 0.00014 0.00005 0.00034 0.00039 2.06803 R14 2.89529 -0.00008 -0.00041 -0.00035 -0.00076 2.89453 R15 2.72453 0.00080 0.00119 0.00216 0.00335 2.72788 R16 2.07205 0.00014 -0.00006 0.00028 0.00022 2.07228 R17 2.06936 0.00016 0.00005 0.00045 0.00050 2.06986 R18 2.07110 0.00013 0.00026 0.00023 0.00049 2.07160 R19 1.82348 -0.00024 0.00000 -0.00031 -0.00030 1.82318 R20 2.06608 0.00009 0.00010 0.00018 0.00027 2.06635 R21 2.06629 0.00010 0.00011 0.00017 0.00028 2.06656 R22 2.06870 0.00007 0.00009 0.00013 0.00022 2.06892 A1 1.94317 0.00003 0.00011 0.00003 0.00014 1.94331 A2 1.90869 -0.00002 0.00000 -0.00001 -0.00001 1.90868 A3 1.92418 0.00001 -0.00004 0.00007 0.00003 1.92422 A4 1.91074 0.00000 0.00001 0.00001 0.00002 1.91076 A5 1.91505 -0.00002 -0.00017 -0.00006 -0.00023 1.91482 A6 1.86012 0.00000 0.00008 -0.00004 0.00004 1.86017 A7 1.95539 -0.00003 0.00006 -0.00012 -0.00005 1.95534 A8 1.90872 0.00001 0.00000 -0.00002 -0.00002 1.90870 A9 1.92228 0.00001 -0.00004 0.00009 0.00005 1.92233 A10 1.90031 0.00002 0.00000 0.00006 0.00006 1.90037 A11 1.91561 -0.00001 -0.00000 -0.00016 -0.00016 1.91545 A12 1.85886 0.00000 -0.00002 0.00016 0.00014 1.85900 A13 1.92450 0.00001 0.00011 -0.00007 0.00004 1.92453 A14 1.87896 0.00000 -0.00015 0.00010 -0.00005 1.87891 A15 1.95132 -0.00001 0.00010 -0.00014 -0.00004 1.95128 A16 1.88187 0.00000 0.00001 -0.00003 -0.00002 1.88185 A17 1.93947 0.00001 -0.00013 0.00022 0.00009 1.93956 A18 1.88491 -0.00000 0.00006 -0.00008 -0.00002 1.88489 A19 1.98344 -0.00003 -0.00013 -0.00029 -0.00042 1.98302 A20 1.90377 -0.00001 0.00020 -0.00052 -0.00032 1.90345 A21 1.92512 0.00000 0.00008 0.00018 0.00026 1.92538 A22 1.88205 0.00002 0.00026 0.00009 0.00035 1.88240 A23 1.90229 0.00003 -0.00049 0.00063 0.00015 1.90244 A24 1.86288 -0.00001 0.00009 -0.00008 0.00001 1.86288 A25 1.94716 0.00005 -0.00001 0.00086 0.00086 1.94802 A26 1.87302 -0.00001 -0.00040 -0.00031 -0.00072 1.87230 A27 1.89925 0.00000 0.00009 0.00082 0.00091 1.90016 A28 1.94853 -0.00002 0.00001 -0.00039 -0.00038 1.94816 A29 1.90196 0.00002 0.00014 0.00092 0.00105 1.90301 A30 1.89255 -0.00006 0.00016 -0.00196 -0.00180 1.89075 A31 1.96446 -0.00003 0.00026 -0.00020 0.00006 1.96452 A32 1.93361 -0.00001 -0.00012 0.00009 -0.00004 1.93357 A33 1.91396 -0.00005 0.00021 -0.00076 -0.00055 1.91341 A34 1.90991 0.00004 -0.00033 0.00087 0.00055 1.91046 A35 1.88102 0.00007 -0.00005 0.00049 0.00044 1.88146 A36 1.85705 -0.00002 0.00002 -0.00050 -0.00048 1.85657 A37 1.88931 -0.00007 -0.00044 -0.00059 -0.00103 1.88828 A38 1.94028 0.00004 -0.00004 0.00031 0.00028 1.94055 A39 1.94265 0.00001 -0.00005 0.00003 -0.00002 1.94263 A40 1.93615 -0.00001 -0.00014 -0.00008 -0.00021 1.93593 A41 1.88207 -0.00003 0.00015 -0.00018 -0.00004 1.88204 A42 1.88028 -0.00001 0.00004 -0.00007 -0.00003 1.88026 A43 1.87973 -0.00000 0.00004 -0.00003 0.00002 1.87975 D1 -0.96788 -0.00002 0.00075 -0.00067 0.00008 -0.96780 D2 1.14071 -0.00001 0.00080 -0.00069 0.00010 1.14082 D3 -3.10536 0.00000 0.00074 -0.00045 0.00029 -3.10507 D4 1.14587 -0.00001 0.00083 -0.00065 0.00019 1.14605 D5 -3.02873 -0.00001 0.00088 -0.00066 0.00021 -3.02852 D6 -0.99161 0.00001 0.00083 -0.00043 0.00040 -0.99121 D7 -3.09759 -0.00002 0.00092 -0.00066 0.00025 -3.09734 D8 -0.98900 -0.00001 0.00096 -0.00068 0.00028 -0.98872 D9 1.04811 0.00001 0.00091 -0.00044 0.00047 1.04858 D10 0.93691 -0.00001 -0.00040 -0.00043 -0.00082 0.93609 D11 3.08166 0.00002 -0.00072 0.00063 -0.00009 3.08157 D12 -1.15683 -0.00004 -0.00064 -0.00039 -0.00104 -1.15786 D13 -1.17564 -0.00000 -0.00047 -0.00044 -0.00092 -1.17655 D14 0.96912 0.00003 -0.00080 0.00062 -0.00019 0.96893 D15 3.01381 -0.00004 -0.00072 -0.00041 -0.00113 3.01268 D16 3.07191 0.00000 -0.00048 -0.00036 -0.00085 3.07106 D17 -1.06653 0.00003 -0.00081 0.00069 -0.00012 -1.06664 D18 0.97817 -0.00003 -0.00073 -0.00033 -0.00106 0.97711 D19 0.95389 0.00001 -0.00040 0.00076 0.00036 0.95425 D20 -1.09483 0.00000 -0.00038 0.00078 0.00040 -1.09443 D21 3.12082 0.00002 -0.00042 0.00090 0.00048 3.12130 D22 -1.15956 0.00001 -0.00045 0.00082 0.00038 -1.15918 D23 3.07490 0.00000 -0.00043 0.00084 0.00041 3.07532 D24 1.00738 0.00002 -0.00046 0.00095 0.00049 1.00787 D25 3.09516 -0.00000 -0.00042 0.00069 0.00027 3.09543 D26 1.04644 -0.00001 -0.00040 0.00070 0.00030 1.04674 D27 -1.02109 0.00001 -0.00044 0.00082 0.00038 -1.02071 D28 -0.93108 0.00001 -0.00008 0.00022 0.00015 -0.93094 D29 1.16926 0.00001 0.00032 -0.00023 0.00009 1.16935 D30 -3.07322 -0.00001 0.00059 -0.00053 0.00006 -3.07317 D31 1.11584 0.00001 -0.00019 0.00028 0.00009 1.11593 D32 -3.06700 0.00001 0.00020 -0.00017 0.00003 -3.06697 D33 -1.02630 -0.00000 0.00047 -0.00047 -0.00000 -1.02630 D34 -3.10483 0.00001 -0.00019 0.00030 0.00010 -3.10473 D35 -1.00449 0.00001 0.00020 -0.00015 0.00005 -1.00444 D36 1.03622 -0.00000 0.00047 -0.00046 0.00002 1.03623 D37 1.01381 -0.00001 0.00002 0.00005 0.00007 1.01388 D38 3.11233 -0.00001 0.00015 0.00005 0.00020 3.11252 D39 -1.07808 -0.00001 0.00008 -0.00002 0.00006 -1.07802 D40 -3.11086 0.00000 0.00014 0.00001 0.00015 -3.11070 D41 -1.01234 0.00000 0.00027 0.00001 0.00028 -1.01206 D42 1.08044 0.00000 0.00020 -0.00005 0.00015 1.08058 D43 -1.05018 0.00001 0.00011 0.00006 0.00017 -1.05001 D44 1.04834 0.00001 0.00024 0.00006 0.00030 1.04864 D45 3.14112 0.00000 0.00017 -0.00000 0.00016 3.14128 D46 0.90802 -0.00002 0.00025 -0.00076 -0.00051 0.90751 D47 -1.23157 -0.00002 0.00050 -0.00060 -0.00010 -1.23167 D48 3.00709 0.00005 0.00048 0.00146 0.00194 3.00903 D49 -1.20454 0.00000 -0.00010 0.00002 -0.00008 -1.20463 D50 2.93905 -0.00000 0.00015 0.00018 0.00033 2.93938 D51 0.89453 0.00007 0.00013 0.00224 0.00236 0.89689 D52 3.06266 -0.00001 -0.00010 -0.00025 -0.00036 3.06230 D53 0.92307 -0.00002 0.00015 -0.00010 0.00006 0.92313 D54 -1.12146 0.00005 0.00013 0.00196 0.00209 -1.11936 D55 -0.90158 0.00002 -0.00011 0.00085 0.00075 -0.90083 D56 -3.05956 0.00001 0.00011 0.00024 0.00035 -3.05921 D57 1.21110 -0.00002 0.00028 0.00011 0.00039 1.21149 D58 1.19412 0.00003 -0.00061 0.00078 0.00016 1.19428 D59 -0.96386 0.00003 -0.00040 0.00016 -0.00023 -0.96409 D60 -2.97639 -0.00000 -0.00023 0.00003 -0.00019 -2.97658 D61 -2.99906 -0.00004 -0.00031 -0.00131 -0.00162 -3.00068 D62 1.12615 -0.00004 -0.00010 -0.00192 -0.00202 1.12413 D63 -0.88638 -0.00007 0.00008 -0.00205 -0.00197 -0.88836 D64 -3.13681 -0.00001 -0.00074 -0.00279 -0.00352 -3.14033 D65 1.00764 -0.00006 -0.00047 -0.00341 -0.00387 1.00377 D66 -1.08790 -0.00004 -0.00076 -0.00302 -0.00378 -1.09168 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.004471 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-2.508554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023240 0.008123 0.004114 2 6 0 -0.006355 -0.007505 1.536582 3 6 0 1.423832 -0.001204 2.097218 4 6 0 2.213782 1.187766 1.527509 5 6 0 2.197294 1.258733 0.002055 6 6 0 0.769995 1.196114 -0.550262 7 1 0 0.803232 1.164584 -1.644627 8 1 0 0.265963 2.132275 -0.283239 9 8 0 3.005116 0.166766 -0.486636 10 1 0 3.004722 0.199839 -1.450855 11 1 0 2.662205 2.200185 -0.314265 12 1 0 1.784105 2.120371 1.912086 13 1 0 3.252134 1.153846 1.871435 14 1 0 1.915983 -0.922053 1.763040 15 6 0 1.434339 0.011969 3.627086 16 1 0 0.899043 -0.850616 4.033381 17 1 0 2.455490 -0.013229 4.017638 18 1 0 0.952318 0.915808 4.013575 19 1 0 -0.540587 0.874042 1.915587 20 1 0 -0.546431 -0.883287 1.910627 21 1 0 0.406262 -0.925475 -0.373059 22 1 0 -1.052891 0.048610 -0.362746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532641 0.000000 3 C 2.544640 1.536160 0.000000 4 C 2.952382 2.521460 1.536958 0.000000 5 C 2.548490 2.968872 2.564253 1.527193 0.000000 6 C 1.532279 2.531074 2.978293 2.530163 1.531718 7 H 2.176879 3.485586 3.968074 3.471690 2.159591 8 H 2.162922 2.822155 3.399848 2.822216 2.138810 9 O 3.071960 3.632180 3.033970 2.392787 1.443532 10 H 3.364853 4.246687 3.889532 3.236084 1.970823 11 H 3.481109 3.926925 3.492125 2.149002 1.096601 12 H 3.371713 2.806173 2.159896 1.096483 2.135735 13 H 3.940513 3.475430 2.174352 1.094354 2.149016 14 H 2.778423 2.140809 1.096290 2.143711 2.817097 15 C 3.905186 2.538934 1.529961 2.529477 3.908628 16 H 4.221734 2.786502 2.178447 3.487540 4.731427 17 H 4.717302 3.495190 2.180017 2.775167 4.220126 18 H 4.225090 2.811949 2.176157 2.801031 4.214245 19 H 2.161294 1.098259 2.158236 2.799210 3.362378 20 H 2.168671 1.094800 2.166754 3.472005 3.969751 21 H 1.094685 2.158622 2.827012 3.368245 2.849434 22 H 1.093804 2.169293 3.491140 3.942321 3.487289 6 7 8 9 10 6 C 0.000000 7 H 1.095323 0.000000 8 H 1.096242 1.754555 0.000000 9 O 2.461579 2.680462 3.377507 0.000000 10 H 2.607227 2.411397 3.549427 0.964786 0.000000 11 H 2.155067 2.509604 2.397405 2.069322 2.326056 12 H 2.818834 3.811279 2.669147 3.325854 4.060507 13 H 3.468057 4.284849 3.810139 2.568237 3.465394 14 H 3.339355 4.147826 4.029733 2.726313 3.573950 15 C 4.392470 5.433026 4.599069 4.406133 5.318542 16 H 5.021508 6.025777 5.285039 5.089318 5.967762 17 H 5.016883 6.014852 5.281549 4.541252 5.500134 18 H 4.576071 5.665630 4.518129 5.002693 5.880899 19 H 2.811008 3.816462 2.658666 4.340843 4.935250 20 H 3.480354 4.319166 3.816628 4.411685 5.008334 21 H 2.159825 2.478471 3.062285 2.821335 3.029847 22 H 2.162138 2.516706 2.467257 4.061617 4.203698 11 12 13 14 15 11 H 0.000000 12 H 2.394592 0.000000 13 H 2.494019 1.758105 0.000000 14 H 3.823666 3.048927 2.471114 0.000000 15 C 4.672280 2.740241 2.773188 2.139871 0.000000 16 H 5.596263 3.756327 3.772123 2.488718 1.093467 17 H 4.869017 3.071866 2.569609 2.490028 1.093579 18 H 4.827374 2.561074 3.151917 3.061256 1.094825 19 H 4.121744 2.637715 3.803284 3.046960 2.751859 20 H 4.975268 3.801758 4.310516 2.467138 2.769687 21 H 3.855190 4.049385 4.178554 2.615758 4.235198 22 H 4.293433 4.185164 4.974571 3.778276 4.701746 16 17 18 19 20 16 H 0.000000 17 H 1.767481 0.000000 18 H 1.767338 1.767102 0.000000 19 H 3.087399 3.765945 2.575280 0.000000 20 H 2.568375 3.769354 3.147282 1.757346 0.000000 21 H 4.434541 4.930492 4.788638 3.061484 2.474798 22 H 4.893321 5.612515 4.891327 2.476811 2.508616 21 22 21 H 0.000000 22 H 1.754445 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624191 1.629289 -0.306305 2 6 0 -0.858915 1.313440 -0.083546 3 6 0 -1.168608 -0.176504 -0.293173 4 6 0 -0.259092 -1.039543 0.595750 5 6 0 1.228015 -0.735432 0.427379 6 6 0 1.519213 0.760236 0.583392 7 1 0 2.577390 0.949834 0.373517 8 1 0 1.360620 1.024571 1.635400 9 8 0 1.620090 -1.220695 -0.874383 10 1 0 2.559411 -1.036010 -0.994303 11 1 0 1.791768 -1.290652 1.186619 12 1 0 -0.520079 -0.869415 1.647043 13 1 0 -0.430329 -2.101891 0.396490 14 1 0 -0.943993 -0.418897 -1.338470 15 6 0 -2.644651 -0.490883 -0.041694 16 1 0 -3.291579 0.100198 -0.695741 17 1 0 -2.862099 -1.547428 -0.221540 18 1 0 -2.921537 -0.265509 0.993286 19 1 0 -1.141333 1.594621 0.939856 20 1 0 -1.477969 1.917870 -0.754385 21 1 0 0.877793 1.458048 -1.357352 22 1 0 0.820300 2.686596 -0.106175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9051625 1.7147574 1.2985311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7730830675 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.60D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000010 0.000155 Ang= 0.02 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= 6588972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1475 567. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1447 939. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525363303 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0046 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 -0.000019600 -0.000040110 0.000008434 2 6 0.000011675 -0.000001063 0.000041959 3 6 -0.000002660 -0.000024479 -0.000047349 4 6 0.000007310 0.000003056 -0.000052182 5 6 -0.000121508 0.000046449 0.000100328 6 6 0.000103269 0.000062039 -0.000028747 7 1 -0.000013740 0.000021669 0.000006346 8 1 -0.000012226 -0.000024361 -0.000008915 9 8 0.000071467 -0.000009731 -0.000107023 10 1 -0.000047886 -0.000024160 0.000067599 11 1 0.000050251 -0.000010364 -0.000000467 12 1 0.000002867 -0.000008208 -0.000006852 13 1 -0.000014195 0.000006583 0.000013072 14 1 -0.000003080 0.000005483 0.000017889 15 6 -0.000015221 0.000008699 -0.000024443 16 1 0.000009627 0.000000506 0.000002519 17 1 -0.000003509 -0.000010360 0.000013553 18 1 0.000001244 -0.000003274 0.000011970 19 1 0.000005732 0.000006058 -0.000006761 20 1 -0.000000157 0.000012768 -0.000008061 21 1 -0.000011916 -0.000000404 0.000011489 22 1 0.000002257 -0.000016794 -0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121508 RMS 0.000035561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068332 RMS 0.000015062 Search for a local minimum. Step number 5 out of a maximum of 132 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= -2.88D-06 DEPred=-2.51D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-03 DXNew= 8.4853D-01 2.9818D-02 Trust test= 1.15D+00 RLast= 9.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00270 0.00454 0.00482 0.00570 0.01288 Eigenvalues --- 0.01825 0.01927 0.03469 0.03649 0.03950 Eigenvalues --- 0.04288 0.04505 0.04759 0.04782 0.04937 Eigenvalues --- 0.05418 0.05456 0.05468 0.05662 0.06154 Eigenvalues --- 0.06348 0.07548 0.08101 0.08191 0.08313 Eigenvalues --- 0.08503 0.08638 0.09247 0.12183 0.14042 Eigenvalues --- 0.14822 0.15321 0.16005 0.16022 0.16034 Eigenvalues --- 0.16611 0.17664 0.20480 0.25307 0.27451 Eigenvalues --- 0.27593 0.28136 0.28707 0.29024 0.29217 Eigenvalues --- 0.30975 0.31818 0.31896 0.31939 0.31959 Eigenvalues --- 0.31992 0.32004 0.32051 0.32089 0.32119 Eigenvalues --- 0.32156 0.32202 0.33754 0.35229 0.58682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.85311235D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50123 -0.55264 0.03291 0.01850 Iteration 1 RMS(Cart)= 0.00060962 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89627 0.00000 -0.00002 0.00001 -0.00001 2.89626 R2 2.89559 0.00006 -0.00021 0.00041 0.00020 2.89579 R3 2.06866 -0.00001 0.00008 -0.00009 -0.00001 2.06865 R4 2.06699 -0.00000 0.00025 -0.00024 0.00001 2.06700 R5 2.90292 -0.00003 -0.00010 0.00002 -0.00008 2.90284 R6 2.07541 -0.00000 0.00009 -0.00008 0.00001 2.07541 R7 2.06887 -0.00001 0.00021 -0.00024 -0.00003 2.06885 R8 2.90443 0.00000 -0.00008 0.00011 0.00003 2.90446 R9 2.07169 -0.00001 0.00012 -0.00015 -0.00002 2.07166 R10 2.89121 0.00000 0.00015 -0.00013 0.00002 2.89123 R11 2.88598 -0.00005 -0.00017 -0.00009 -0.00026 2.88572 R12 2.07205 -0.00001 0.00000 -0.00001 -0.00001 2.07204 R13 2.06803 -0.00001 0.00024 -0.00027 -0.00003 2.06800 R14 2.89453 -0.00004 -0.00020 -0.00012 -0.00032 2.89421 R15 2.72788 0.00005 0.00122 -0.00062 0.00060 2.72848 R16 2.07228 0.00001 0.00026 -0.00024 0.00002 2.07229 R17 2.06986 -0.00001 0.00029 -0.00030 -0.00001 2.06985 R18 2.07160 -0.00002 0.00024 -0.00026 -0.00002 2.07158 R19 1.82318 -0.00007 -0.00023 0.00010 -0.00013 1.82305 R20 2.06635 -0.00001 0.00015 -0.00016 -0.00001 2.06634 R21 2.06656 0.00000 0.00016 -0.00014 0.00002 2.06659 R22 2.06892 0.00000 0.00011 -0.00009 0.00002 2.06894 A1 1.94331 -0.00001 -0.00002 -0.00018 -0.00019 1.94312 A2 1.90868 -0.00000 -0.00003 -0.00004 -0.00008 1.90860 A3 1.92422 0.00000 0.00008 -0.00001 0.00007 1.92428 A4 1.91076 0.00002 0.00001 0.00017 0.00018 1.91093 A5 1.91482 0.00001 -0.00003 0.00015 0.00012 1.91494 A6 1.86017 -0.00001 -0.00000 -0.00009 -0.00009 1.86008 A7 1.95534 -0.00001 -0.00006 -0.00005 -0.00011 1.95523 A8 1.90870 0.00000 -0.00007 0.00001 -0.00006 1.90864 A9 1.92233 -0.00000 0.00007 -0.00004 0.00003 1.92236 A10 1.90037 0.00000 -0.00001 0.00001 -0.00000 1.90036 A11 1.91545 0.00000 -0.00003 0.00013 0.00010 1.91555 A12 1.85900 0.00000 0.00012 -0.00006 0.00006 1.85906 A13 1.92453 0.00001 -0.00003 -0.00003 -0.00005 1.92448 A14 1.87891 0.00000 0.00003 0.00008 0.00011 1.87902 A15 1.95128 -0.00001 -0.00005 -0.00005 -0.00010 1.95118 A16 1.88185 0.00000 0.00004 0.00008 0.00012 1.88197 A17 1.93956 0.00000 0.00010 -0.00008 0.00002 1.93957 A18 1.88489 -0.00000 -0.00009 0.00001 -0.00009 1.88481 A19 1.98302 0.00001 -0.00027 0.00021 -0.00005 1.98297 A20 1.90345 0.00001 -0.00021 0.00017 -0.00004 1.90341 A21 1.92538 -0.00001 0.00014 -0.00008 0.00006 1.92544 A22 1.88240 -0.00001 0.00013 -0.00021 -0.00008 1.88232 A23 1.90244 0.00001 0.00021 -0.00005 0.00017 1.90261 A24 1.86288 -0.00000 0.00001 -0.00007 -0.00006 1.86282 A25 1.94802 0.00001 0.00022 -0.00011 0.00011 1.94813 A26 1.87230 0.00002 -0.00018 0.00019 0.00000 1.87230 A27 1.90016 -0.00001 0.00033 -0.00010 0.00023 1.90039 A28 1.94816 -0.00003 -0.00011 -0.00028 -0.00039 1.94777 A29 1.90301 0.00002 0.00048 -0.00004 0.00044 1.90346 A30 1.89075 -0.00001 -0.00077 0.00036 -0.00041 1.89035 A31 1.96452 -0.00001 -0.00021 0.00000 -0.00020 1.96432 A32 1.93357 0.00001 0.00002 0.00012 0.00014 1.93371 A33 1.91341 -0.00001 -0.00043 0.00027 -0.00016 1.91324 A34 1.91046 0.00000 0.00034 -0.00016 0.00018 1.91064 A35 1.88146 0.00002 0.00052 -0.00031 0.00021 1.88168 A36 1.85657 -0.00001 -0.00023 0.00006 -0.00017 1.85640 A37 1.88828 -0.00002 -0.00024 -0.00007 -0.00031 1.88797 A38 1.94055 0.00000 0.00017 -0.00019 -0.00002 1.94053 A39 1.94263 0.00001 0.00005 0.00003 0.00009 1.94272 A40 1.93593 0.00002 -0.00007 0.00019 0.00012 1.93606 A41 1.88204 -0.00001 -0.00011 -0.00004 -0.00015 1.88189 A42 1.88026 -0.00001 -0.00004 0.00001 -0.00002 1.88023 A43 1.87975 -0.00001 -0.00001 -0.00001 -0.00002 1.87973 D1 -0.96780 -0.00001 -0.00017 -0.00025 -0.00042 -0.96822 D2 1.14082 -0.00001 -0.00027 -0.00026 -0.00054 1.14028 D3 -3.10507 -0.00001 -0.00014 -0.00035 -0.00049 -3.10556 D4 1.14605 0.00000 -0.00020 -0.00018 -0.00037 1.14568 D5 -3.02852 0.00000 -0.00030 -0.00019 -0.00049 -3.02901 D6 -0.99121 0.00000 -0.00016 -0.00028 -0.00044 -0.99166 D7 -3.09734 -0.00001 -0.00018 -0.00031 -0.00049 -3.09783 D8 -0.98872 -0.00001 -0.00028 -0.00033 -0.00061 -0.98933 D9 1.04858 -0.00001 -0.00014 -0.00042 -0.00056 1.04802 D10 0.93609 0.00000 0.00006 0.00035 0.00042 0.93650 D11 3.08157 0.00001 0.00037 0.00024 0.00061 3.08218 D12 -1.15786 -0.00001 -0.00017 0.00055 0.00039 -1.15747 D13 -1.17655 0.00001 0.00011 0.00041 0.00052 -1.17603 D14 0.96893 0.00001 0.00042 0.00030 0.00072 0.96965 D15 3.01268 -0.00000 -0.00012 0.00061 0.00049 3.01318 D16 3.07106 0.00000 0.00013 0.00033 0.00046 3.07151 D17 -1.06664 0.00001 0.00044 0.00022 0.00065 -1.06599 D18 0.97711 -0.00001 -0.00010 0.00053 0.00043 0.97754 D19 0.95425 0.00001 0.00020 0.00000 0.00020 0.95446 D20 -1.09443 -0.00000 0.00015 -0.00013 0.00002 -1.09441 D21 3.12130 0.00001 0.00028 -0.00016 0.00011 3.12141 D22 -1.15918 0.00001 0.00034 0.00001 0.00035 -1.15883 D23 3.07532 -0.00000 0.00029 -0.00012 0.00017 3.07549 D24 1.00787 0.00001 0.00041 -0.00015 0.00026 1.00813 D25 3.09543 0.00000 0.00022 0.00001 0.00023 3.09566 D26 1.04674 -0.00001 0.00017 -0.00012 0.00005 1.04679 D27 -1.02071 0.00000 0.00030 -0.00016 0.00014 -1.02057 D28 -0.93094 0.00000 -0.00013 0.00016 0.00003 -0.93090 D29 1.16935 -0.00000 -0.00029 0.00016 -0.00013 1.16923 D30 -3.07317 -0.00001 -0.00032 0.00013 -0.00019 -3.07336 D31 1.11593 0.00001 -0.00008 0.00030 0.00021 1.11614 D32 -3.06697 0.00001 -0.00024 0.00029 0.00005 -3.06692 D33 -1.02630 -0.00000 -0.00027 0.00026 -0.00001 -1.02631 D34 -3.10473 0.00001 -0.00011 0.00030 0.00019 -3.10454 D35 -1.00444 0.00000 -0.00027 0.00030 0.00003 -1.00441 D36 1.03623 -0.00000 -0.00031 0.00027 -0.00004 1.03620 D37 1.01388 0.00000 0.00006 0.00009 0.00015 1.01402 D38 3.11252 -0.00001 0.00007 -0.00007 0.00000 3.11252 D39 -1.07802 -0.00000 0.00004 0.00007 0.00011 -1.07791 D40 -3.11070 0.00000 0.00006 -0.00004 0.00002 -3.11069 D41 -1.01206 -0.00000 0.00007 -0.00020 -0.00013 -1.01219 D42 1.08058 0.00000 0.00004 -0.00006 -0.00002 1.08057 D43 -1.05001 0.00001 0.00011 0.00001 0.00012 -1.04989 D44 1.04864 -0.00000 0.00012 -0.00014 -0.00003 1.04861 D45 3.14128 0.00000 0.00009 -0.00000 0.00008 3.14136 D46 0.90751 -0.00000 0.00022 -0.00013 0.00009 0.90760 D47 -1.23167 0.00001 0.00035 0.00016 0.00051 -1.23116 D48 3.00903 0.00002 0.00118 -0.00031 0.00087 3.00989 D49 -1.20463 -0.00001 0.00057 -0.00034 0.00023 -1.20440 D50 2.93938 0.00001 0.00070 -0.00005 0.00065 2.94003 D51 0.89689 0.00001 0.00153 -0.00052 0.00101 0.89790 D52 3.06230 -0.00001 0.00038 -0.00012 0.00026 3.06256 D53 0.92313 0.00001 0.00050 0.00017 0.00067 0.92380 D54 -1.11936 0.00001 0.00134 -0.00030 0.00103 -1.11833 D55 -0.90083 0.00000 -0.00022 -0.00009 -0.00031 -0.90114 D56 -3.05921 -0.00001 -0.00034 -0.00014 -0.00048 -3.05969 D57 1.21149 -0.00001 -0.00053 0.00004 -0.00049 1.21100 D58 1.19428 0.00002 -0.00038 -0.00012 -0.00050 1.19379 D59 -0.96409 0.00001 -0.00051 -0.00016 -0.00067 -0.96477 D60 -2.97658 0.00001 -0.00069 0.00001 -0.00068 -2.97726 D61 -3.00068 -0.00001 -0.00108 0.00013 -0.00096 -3.00164 D62 1.12413 -0.00001 -0.00121 0.00008 -0.00113 1.12300 D63 -0.88836 -0.00002 -0.00140 0.00026 -0.00114 -0.88950 D64 -3.14033 -0.00003 -0.00160 -0.00119 -0.00279 3.14007 D65 1.00377 -0.00004 -0.00168 -0.00101 -0.00268 1.00108 D66 -1.09168 -0.00003 -0.00171 -0.00102 -0.00273 -1.09441 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004879 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-2.407600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022768 0.008013 0.003968 2 6 0 -0.006134 -0.007500 1.536435 3 6 0 1.423980 -0.001159 2.097138 4 6 0 2.213818 1.187967 1.527561 5 6 0 2.197281 1.259037 0.002249 6 6 0 0.770182 1.196465 -0.550124 7 1 0 0.803289 1.165512 -1.644502 8 1 0 0.265777 2.132308 -0.282735 9 8 0 3.004812 0.166538 -0.486665 10 1 0 3.002140 0.198415 -1.450851 11 1 0 2.662855 2.200100 -0.314284 12 1 0 1.783916 2.120463 1.912136 13 1 0 3.252114 1.154293 1.871629 14 1 0 1.916255 -0.921979 1.763104 15 6 0 1.434247 0.011968 3.627018 16 1 0 0.899049 -0.850734 4.033180 17 1 0 2.455314 -0.013199 4.017823 18 1 0 0.952048 0.915688 4.013589 19 1 0 -0.540336 0.874161 1.915224 20 1 0 -0.546323 -0.883196 1.910480 21 1 0 0.407154 -0.925475 -0.372985 22 1 0 -1.052358 0.047974 -0.363140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532636 0.000000 3 C 2.544509 1.536117 0.000000 4 C 2.952278 2.521390 1.536973 0.000000 5 C 2.548271 2.968650 2.564108 1.527056 0.000000 6 C 1.532386 2.530993 2.978213 2.530007 1.531550 7 H 2.177069 3.485611 3.968155 3.471611 2.159572 8 H 2.162889 2.821718 3.399546 2.822023 2.138814 9 O 3.071171 3.631669 3.033676 2.392926 1.443848 10 H 3.361966 4.244525 3.888270 3.235985 1.970841 11 H 3.481250 3.927106 3.492179 2.149056 1.096609 12 H 3.371596 2.806004 2.159875 1.096478 2.135554 13 H 3.940428 3.475385 2.174396 1.094337 2.149006 14 H 2.778355 2.140849 1.096277 2.143804 2.817165 15 C 3.905049 2.538822 1.529971 2.529511 3.908498 16 H 4.221580 2.786420 2.178436 3.487556 4.731273 17 H 4.717242 3.495146 2.180097 2.775342 4.220189 18 H 4.225068 2.811882 2.176261 2.801167 4.214183 19 H 2.161248 1.098262 2.158198 2.798951 3.361868 20 H 2.168675 1.094787 2.166777 3.471992 3.969619 21 H 1.094681 2.158557 2.826624 3.367899 2.849114 22 H 1.093811 2.169343 3.491079 3.942366 3.487168 6 7 8 9 10 6 C 0.000000 7 H 1.095316 0.000000 8 H 1.096231 1.754429 0.000000 9 O 2.461371 2.680529 3.377595 0.000000 10 H 2.605580 2.409921 3.548537 0.964716 0.000000 11 H 2.155252 2.509549 2.398243 2.069305 2.326723 12 H 2.818538 3.810936 2.668772 3.326057 4.060544 13 H 3.467947 4.284863 3.809987 2.568730 3.466275 14 H 3.339508 4.148263 4.029665 2.726038 3.572664 15 C 4.392327 5.433019 4.598623 4.406014 5.317688 16 H 5.021385 6.025818 5.284571 5.089015 5.966431 17 H 5.016881 6.015020 5.281294 4.541438 5.500017 18 H 4.575957 5.665556 4.517690 5.002734 5.880260 19 H 2.810566 3.816001 2.657777 4.340262 4.933177 20 H 3.480337 4.319323 3.816145 4.411213 5.005998 21 H 2.160045 2.479094 3.062380 2.820149 3.026363 22 H 2.162325 2.516785 2.467467 4.060781 4.200560 11 12 13 14 15 11 H 0.000000 12 H 2.394958 0.000000 13 H 2.493824 1.758047 0.000000 14 H 3.823654 3.048964 2.471276 0.000000 15 C 4.672394 2.740227 2.773254 2.139806 0.000000 16 H 5.596342 3.756305 3.772181 2.488580 1.093462 17 H 4.869180 3.072004 2.569839 2.490025 1.093590 18 H 4.827738 2.561170 3.152019 3.061274 1.094835 19 H 4.121802 2.637314 3.803032 3.046983 2.751835 20 H 4.975451 3.801577 4.310568 2.467289 2.769564 21 H 3.854977 4.049072 4.178220 2.615391 4.234825 22 H 4.293814 4.185277 4.974597 3.778146 4.701688 16 17 18 19 20 16 H 0.000000 17 H 1.767389 0.000000 18 H 1.767326 1.767105 0.000000 19 H 3.087528 3.765933 2.575280 0.000000 20 H 2.568269 3.769299 3.147089 1.757374 0.000000 21 H 4.434166 4.930152 4.788404 3.061426 2.474897 22 H 4.893189 5.612517 4.891455 2.477034 2.508485 21 22 21 H 0.000000 22 H 1.754388 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624607 1.628882 -0.306320 2 6 0 -0.858563 1.313442 -0.083435 3 6 0 -1.168547 -0.176376 -0.293220 4 6 0 -0.259270 -1.039630 0.595764 5 6 0 1.227755 -0.735714 0.427563 6 6 0 1.519273 0.759697 0.583791 7 1 0 2.577580 0.949193 0.374523 8 1 0 1.360249 1.024242 1.635671 9 8 0 1.619817 -1.220420 -0.874760 10 1 0 2.558532 -1.033453 -0.995322 11 1 0 1.791669 -1.291658 1.186166 12 1 0 -0.520282 -0.869384 1.647026 13 1 0 -0.430765 -2.101941 0.396618 14 1 0 -0.944087 -0.418799 -1.338529 15 6 0 -2.644695 -0.490336 -0.041770 16 1 0 -3.291416 0.100893 -0.695880 17 1 0 -2.862552 -1.546796 -0.221687 18 1 0 -2.921672 -0.264899 0.993181 19 1 0 -1.140697 1.594503 0.940080 20 1 0 -1.477532 1.918157 -0.754073 21 1 0 0.878054 1.457292 -1.357341 22 1 0 0.821023 2.686214 -0.106592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9055855 1.7147570 1.2987578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7844981259 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.61D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000077 0.000004 0.000081 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= 6588972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-15 for 1481 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1463 1452. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525363656 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0046 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 -0.000022195 -0.000018521 -0.000004316 2 6 0.000002567 0.000002853 0.000014331 3 6 -0.000000475 -0.000007772 0.000002699 4 6 -0.000002594 -0.000001541 -0.000009472 5 6 0.000026046 -0.000075219 -0.000006378 6 6 0.000007449 0.000037926 -0.000025017 7 1 -0.000003293 0.000003335 0.000002222 8 1 -0.000005087 -0.000012923 -0.000001724 9 8 0.000008633 0.000082102 0.000011092 10 1 -0.000026487 -0.000028139 -0.000006372 11 1 0.000008316 0.000001393 0.000013991 12 1 0.000003665 -0.000003405 -0.000001176 13 1 -0.000002590 -0.000002217 0.000009808 14 1 -0.000002728 0.000009467 0.000003918 15 6 -0.000000809 0.000006047 -0.000002866 16 1 0.000000416 -0.000001860 -0.000000157 17 1 -0.000003660 -0.000003088 0.000002658 18 1 0.000003259 -0.000005859 0.000001490 19 1 0.000003179 -0.000000995 -0.000000687 20 1 0.000000363 0.000006173 -0.000002824 21 1 -0.000001439 0.000010637 -0.000000007 22 1 0.000007463 0.000001606 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082102 RMS 0.000017103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052893 RMS 0.000007189 Search for a local minimum. Step number 6 out of a maximum of 132 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= -3.53D-07 DEPred=-2.41D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00269 0.00449 0.00489 0.00547 0.00735 Eigenvalues --- 0.01812 0.01987 0.03470 0.03649 0.03957 Eigenvalues --- 0.04491 0.04588 0.04762 0.04822 0.04976 Eigenvalues --- 0.05409 0.05456 0.05473 0.05664 0.06106 Eigenvalues --- 0.06385 0.07588 0.08131 0.08175 0.08296 Eigenvalues --- 0.08504 0.08647 0.09254 0.12157 0.13959 Eigenvalues --- 0.14614 0.15756 0.15992 0.16027 0.16045 Eigenvalues --- 0.16685 0.17801 0.20560 0.26172 0.27419 Eigenvalues --- 0.27517 0.28597 0.28745 0.29042 0.29532 Eigenvalues --- 0.31017 0.31816 0.31906 0.31942 0.31964 Eigenvalues --- 0.31991 0.32014 0.32079 0.32107 0.32126 Eigenvalues --- 0.32215 0.32242 0.33530 0.37363 0.59602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.97945517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53688 -0.40761 -0.13645 0.01373 -0.00656 Iteration 1 RMS(Cart)= 0.00035871 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89626 0.00001 -0.00002 0.00005 0.00004 2.89630 R2 2.89579 0.00002 0.00005 0.00004 0.00009 2.89588 R3 2.06865 -0.00001 0.00000 -0.00002 -0.00001 2.06863 R4 2.06700 -0.00001 0.00003 -0.00003 0.00000 2.06701 R5 2.90284 -0.00000 -0.00005 0.00002 -0.00003 2.90281 R6 2.07541 -0.00000 0.00002 -0.00002 0.00000 2.07542 R7 2.06885 -0.00001 0.00001 -0.00001 -0.00000 2.06884 R8 2.90446 -0.00000 0.00000 0.00000 0.00000 2.90446 R9 2.07166 -0.00001 -0.00000 -0.00002 -0.00002 2.07164 R10 2.89123 0.00000 0.00003 -0.00001 0.00002 2.89125 R11 2.88572 0.00000 -0.00015 0.00007 -0.00008 2.88564 R12 2.07204 -0.00000 -0.00000 0.00000 -0.00000 2.07204 R13 2.06800 0.00000 0.00001 -0.00000 0.00001 2.06801 R14 2.89421 0.00002 -0.00028 0.00022 -0.00006 2.89415 R15 2.72848 -0.00005 0.00075 -0.00060 0.00015 2.72863 R16 2.07229 0.00000 -0.00001 0.00003 0.00002 2.07231 R17 2.06985 -0.00000 0.00004 -0.00003 0.00001 2.06986 R18 2.07158 -0.00001 0.00002 -0.00003 -0.00001 2.07157 R19 1.82305 0.00001 -0.00008 0.00004 -0.00005 1.82300 R20 2.06634 0.00000 0.00001 0.00000 0.00001 2.06636 R21 2.06659 -0.00000 0.00002 -0.00001 0.00002 2.06660 R22 2.06894 -0.00000 0.00002 -0.00002 0.00000 2.06894 A1 1.94312 -0.00000 -0.00007 -0.00002 -0.00010 1.94303 A2 1.90860 0.00000 -0.00003 0.00003 -0.00000 1.90860 A3 1.92428 0.00000 0.00002 0.00004 0.00007 1.92435 A4 1.91093 0.00000 0.00010 -0.00008 0.00002 1.91096 A5 1.91494 -0.00000 0.00003 -0.00000 0.00003 1.91496 A6 1.86008 -0.00000 -0.00005 0.00003 -0.00002 1.86006 A7 1.95523 0.00001 -0.00006 0.00004 -0.00002 1.95521 A8 1.90864 -0.00000 -0.00001 -0.00001 -0.00003 1.90862 A9 1.92236 -0.00000 0.00001 -0.00000 0.00001 1.92236 A10 1.90036 -0.00000 0.00002 -0.00004 -0.00002 1.90035 A11 1.91555 -0.00000 0.00001 0.00002 0.00004 1.91558 A12 1.85906 0.00000 0.00003 -0.00001 0.00002 1.85908 A13 1.92448 -0.00000 -0.00002 0.00000 -0.00002 1.92446 A14 1.87902 0.00000 0.00006 0.00000 0.00006 1.87908 A15 1.95118 -0.00000 -0.00006 0.00004 -0.00002 1.95116 A16 1.88197 -0.00000 0.00004 -0.00002 0.00002 1.88199 A17 1.93957 0.00000 0.00002 -0.00000 0.00002 1.93959 A18 1.88481 -0.00000 -0.00003 -0.00002 -0.00005 1.88476 A19 1.98297 0.00001 -0.00004 0.00007 0.00002 1.98300 A20 1.90341 -0.00000 -0.00007 0.00002 -0.00005 1.90336 A21 1.92544 -0.00001 0.00005 -0.00006 -0.00001 1.92543 A22 1.88232 -0.00000 -0.00002 -0.00003 -0.00005 1.88227 A23 1.90261 0.00001 0.00012 0.00000 0.00013 1.90274 A24 1.86282 -0.00000 -0.00005 -0.00001 -0.00005 1.86277 A25 1.94813 -0.00000 0.00025 -0.00017 0.00008 1.94820 A26 1.87230 0.00001 -0.00010 0.00019 0.00009 1.87239 A27 1.90039 -0.00001 0.00027 -0.00029 -0.00002 1.90037 A28 1.94777 0.00000 -0.00029 0.00023 -0.00006 1.94771 A29 1.90346 0.00000 0.00037 -0.00026 0.00011 1.90357 A30 1.89035 -0.00000 -0.00052 0.00031 -0.00021 1.89014 A31 1.96432 -0.00001 -0.00005 -0.00004 -0.00010 1.96422 A32 1.93371 0.00000 0.00007 -0.00002 0.00006 1.93377 A33 1.91324 -0.00001 -0.00013 -0.00004 -0.00017 1.91307 A34 1.91064 0.00000 0.00019 -0.00009 0.00010 1.91075 A35 1.88168 0.00001 0.00007 0.00011 0.00018 1.88186 A36 1.85640 -0.00000 -0.00016 0.00009 -0.00007 1.85633 A37 1.88797 0.00001 -0.00034 0.00030 -0.00004 1.88793 A38 1.94053 -0.00000 0.00002 -0.00003 -0.00001 1.94052 A39 1.94272 0.00000 0.00003 0.00002 0.00005 1.94277 A40 1.93606 0.00000 0.00004 0.00002 0.00006 1.93612 A41 1.88189 -0.00000 -0.00007 -0.00000 -0.00008 1.88181 A42 1.88023 -0.00000 -0.00002 0.00000 -0.00001 1.88022 A43 1.87973 -0.00000 -0.00001 -0.00001 -0.00002 1.87971 D1 -0.96822 -0.00000 -0.00024 0.00001 -0.00023 -0.96845 D2 1.14028 -0.00000 -0.00027 -0.00002 -0.00029 1.13999 D3 -3.10556 -0.00000 -0.00023 -0.00005 -0.00027 -3.10583 D4 1.14568 -0.00000 -0.00019 -0.00008 -0.00027 1.14541 D5 -3.02901 -0.00000 -0.00021 -0.00011 -0.00032 -3.02933 D6 -0.99166 -0.00000 -0.00017 -0.00014 -0.00031 -0.99196 D7 -3.09783 0.00000 -0.00025 -0.00000 -0.00025 -3.09808 D8 -0.98933 0.00000 -0.00027 -0.00003 -0.00030 -0.98963 D9 1.04802 -0.00000 -0.00023 -0.00006 -0.00029 1.04773 D10 0.93650 0.00000 0.00000 0.00018 0.00018 0.93668 D11 3.08218 0.00000 0.00027 0.00002 0.00029 3.08247 D12 -1.15747 -0.00000 0.00004 0.00009 0.00013 -1.15734 D13 -1.17603 -0.00000 0.00002 0.00020 0.00023 -1.17580 D14 0.96965 0.00000 0.00029 0.00005 0.00034 0.96998 D15 3.01318 -0.00000 0.00006 0.00012 0.00018 3.01336 D16 3.07151 0.00000 0.00001 0.00021 0.00022 3.07173 D17 -1.06599 0.00000 0.00027 0.00006 0.00033 -1.06566 D18 0.97754 -0.00000 0.00004 0.00013 0.00017 0.97771 D19 0.95446 -0.00000 0.00020 -0.00012 0.00008 0.95453 D20 -1.09441 -0.00000 0.00013 -0.00010 0.00004 -1.09438 D21 3.12141 0.00000 0.00017 -0.00010 0.00007 3.12148 D22 -1.15883 -0.00000 0.00024 -0.00011 0.00013 -1.15870 D23 3.07549 -0.00000 0.00017 -0.00008 0.00009 3.07558 D24 1.00813 0.00000 0.00021 -0.00008 0.00013 1.00825 D25 3.09566 -0.00000 0.00018 -0.00009 0.00010 3.09576 D26 1.04679 0.00000 0.00011 -0.00006 0.00006 1.04685 D27 -1.02057 0.00000 0.00015 -0.00006 0.00009 -1.02048 D28 -0.93090 0.00000 0.00012 -0.00001 0.00011 -0.93080 D29 1.16923 0.00000 0.00002 0.00001 0.00002 1.16925 D30 -3.07336 -0.00000 -0.00005 -0.00002 -0.00007 -3.07343 D31 1.11614 0.00000 0.00020 -0.00002 0.00017 1.11631 D32 -3.06692 0.00000 0.00009 -0.00001 0.00009 -3.06683 D33 -1.02631 -0.00000 0.00003 -0.00003 -0.00001 -1.02632 D34 -3.10454 0.00000 0.00020 -0.00006 0.00014 -3.10440 D35 -1.00441 0.00000 0.00010 -0.00004 0.00005 -1.00435 D36 1.03620 -0.00000 0.00003 -0.00007 -0.00004 1.03615 D37 1.01402 0.00000 0.00008 0.00001 0.00009 1.01411 D38 3.11252 -0.00000 0.00002 -0.00000 0.00002 3.11254 D39 -1.07791 0.00000 0.00006 0.00002 0.00007 -1.07784 D40 -3.11069 0.00000 0.00002 0.00004 0.00005 -3.11063 D41 -1.01219 -0.00000 -0.00004 0.00003 -0.00002 -1.01220 D42 1.08057 0.00000 -0.00001 0.00004 0.00004 1.08060 D43 -1.04989 -0.00000 0.00006 -0.00000 0.00006 -1.04983 D44 1.04861 -0.00000 0.00000 -0.00001 -0.00001 1.04860 D45 3.14136 -0.00000 0.00004 0.00000 0.00004 3.14141 D46 0.90760 0.00000 -0.00022 0.00015 -0.00007 0.90753 D47 -1.23116 -0.00000 0.00005 -0.00016 -0.00011 -1.23127 D48 3.00989 -0.00000 0.00058 -0.00047 0.00010 3.01000 D49 -1.20440 0.00000 -0.00009 0.00010 0.00002 -1.20438 D50 2.94003 -0.00000 0.00018 -0.00021 -0.00002 2.94000 D51 0.89790 -0.00000 0.00071 -0.00052 0.00019 0.89808 D52 3.06256 0.00000 -0.00009 0.00013 0.00004 3.06260 D53 0.92380 -0.00000 0.00018 -0.00018 -0.00000 0.92380 D54 -1.11833 -0.00000 0.00071 -0.00050 0.00021 -1.11812 D55 -0.90114 -0.00000 0.00015 -0.00022 -0.00006 -0.90120 D56 -3.05969 -0.00000 -0.00005 -0.00010 -0.00015 -3.05984 D57 1.21100 -0.00001 0.00000 -0.00022 -0.00022 1.21078 D58 1.19379 0.00001 -0.00000 0.00006 0.00006 1.19385 D59 -0.96477 0.00001 -0.00020 0.00018 -0.00002 -0.96478 D60 -2.97726 0.00000 -0.00015 0.00006 -0.00009 -2.97735 D61 -3.00164 0.00000 -0.00059 0.00043 -0.00016 -3.00179 D62 1.12300 0.00000 -0.00078 0.00054 -0.00024 1.12275 D63 -0.88950 -0.00000 -0.00074 0.00043 -0.00031 -0.88981 D64 3.14007 -0.00002 -0.00191 -0.00039 -0.00230 3.13777 D65 1.00108 -0.00002 -0.00197 -0.00045 -0.00242 0.99866 D66 -1.09441 -0.00002 -0.00192 -0.00047 -0.00239 -1.09680 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003112 0.001800 NO RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-9.544900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022525 0.007943 0.003869 2 6 0 -0.006021 -0.007472 1.536358 3 6 0 1.424044 -0.001145 2.097145 4 6 0 2.213896 1.187992 1.527607 5 6 0 2.197329 1.259177 0.002342 6 6 0 0.770292 1.196599 -0.550109 7 1 0 0.803346 1.165885 -1.644501 8 1 0 0.265605 2.132243 -0.282572 9 8 0 3.004957 0.166754 -0.486818 10 1 0 3.000493 0.197558 -1.451007 11 1 0 2.663027 2.200219 -0.314114 12 1 0 1.783942 2.120452 1.912208 13 1 0 3.252160 1.154366 1.871791 14 1 0 1.916365 -0.921959 1.763202 15 6 0 1.434184 0.011982 3.627037 16 1 0 0.899012 -0.850773 4.033141 17 1 0 2.455206 -0.013177 4.017985 18 1 0 0.951907 0.915653 4.013631 19 1 0 -0.540184 0.874269 1.915021 20 1 0 -0.546303 -0.883102 1.910420 21 1 0 0.407646 -0.925462 -0.372985 22 1 0 -1.052069 0.047659 -0.363401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532656 0.000000 3 C 2.544494 1.536101 0.000000 4 C 2.952266 2.521357 1.536974 0.000000 5 C 2.548203 2.968562 2.564095 1.527015 0.000000 6 C 1.532434 2.530968 2.978244 2.530014 1.531520 7 H 2.177157 3.485643 3.968266 3.471657 2.159626 8 H 2.162803 2.821466 3.399467 2.822090 2.138920 9 O 3.071098 3.631747 3.033866 2.393034 1.443928 10 H 3.360246 4.243291 3.887680 3.236021 1.970870 11 H 3.481290 3.927081 3.492170 2.149013 1.096622 12 H 3.371613 2.805939 2.159839 1.096477 2.135480 13 H 3.940429 3.475360 2.174397 1.094343 2.149068 14 H 2.778357 2.140867 1.096265 2.143811 2.817255 15 C 3.905043 2.538799 1.529982 2.529537 3.908491 16 H 4.221571 2.786425 2.178442 3.487576 4.731264 17 H 4.717280 3.495160 2.180153 2.775432 4.220281 18 H 4.225122 2.811880 2.176316 2.801268 4.214206 19 H 2.161248 1.098263 2.158172 2.798833 3.361618 20 H 2.168696 1.094785 2.166790 3.471984 3.969589 21 H 1.094673 2.158568 2.826476 3.367711 2.848944 22 H 1.093813 2.169411 3.491104 3.942436 3.487138 6 7 8 9 10 6 C 0.000000 7 H 1.095321 0.000000 8 H 1.096227 1.754384 0.000000 9 O 2.461365 2.680595 3.377708 0.000000 10 H 2.604515 2.408849 3.547937 0.964691 0.000000 11 H 2.155317 2.509619 2.398593 2.069232 2.327458 12 H 2.818510 3.810898 2.668809 3.326131 4.060633 13 H 3.468004 4.284989 3.810122 2.568954 3.466959 14 H 3.339639 4.148535 4.029684 2.726338 3.572085 15 C 4.392336 5.433098 4.598491 4.406256 5.317358 16 H 5.021403 6.025917 5.284408 5.089244 5.965828 17 H 5.016969 6.015195 5.281284 4.541790 5.500147 18 H 4.575986 5.665610 4.517572 5.002990 5.880020 19 H 2.810358 3.815796 2.657293 4.340211 4.931985 20 H 3.480343 4.319417 3.815850 4.411394 5.004676 21 H 2.160099 2.479327 3.062337 2.819915 3.024262 22 H 2.162389 2.516785 2.467446 4.060650 4.198645 11 12 13 14 15 11 H 0.000000 12 H 2.394925 0.000000 13 H 2.493806 1.758017 0.000000 14 H 3.823708 3.048936 2.471288 0.000000 15 C 4.672377 2.740185 2.773260 2.139772 0.000000 16 H 5.596332 3.756280 3.772178 2.488514 1.093470 17 H 4.869229 3.072014 2.569911 2.490036 1.093600 18 H 4.827776 2.561211 3.152083 3.061279 1.094836 19 H 4.121620 2.637146 3.802920 3.046985 2.751847 20 H 4.975462 3.801497 4.310579 2.467371 2.769526 21 H 3.854879 4.048937 4.178033 2.615252 4.234708 22 H 4.293936 4.185430 4.974663 3.778122 4.701736 16 17 18 19 20 16 H 0.000000 17 H 1.767354 0.000000 18 H 1.767326 1.767103 0.000000 19 H 3.087635 3.765950 2.575309 0.000000 20 H 2.568253 3.769304 3.147007 1.757387 0.000000 21 H 4.434069 4.930049 4.788353 3.061435 2.475026 22 H 4.893208 5.612596 4.891600 2.477199 2.508462 21 22 21 H 0.000000 22 H 1.754374 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624727 1.628756 -0.306351 2 6 0 -0.858473 1.313432 -0.083368 3 6 0 -1.168579 -0.176328 -0.293261 4 6 0 -0.259353 -1.039696 0.595667 5 6 0 1.227650 -0.735798 0.427614 6 6 0 1.519283 0.759551 0.583933 7 1 0 2.577645 0.949053 0.374919 8 1 0 1.360037 1.024292 1.635725 9 8 0 1.619971 -1.220467 -0.874734 10 1 0 2.558195 -1.031588 -0.995935 11 1 0 1.791493 -1.291947 1.186138 12 1 0 -0.520402 -0.869477 1.646923 13 1 0 -0.430978 -2.101988 0.396506 14 1 0 -0.944204 -0.418736 -1.338580 15 6 0 -2.644765 -0.490158 -0.041808 16 1 0 -3.291425 0.101132 -0.695936 17 1 0 -2.862789 -1.546586 -0.221770 18 1 0 -2.921783 -0.264720 0.993134 19 1 0 -1.140457 1.594390 0.940219 20 1 0 -1.477448 1.918288 -0.753870 21 1 0 0.878132 1.456972 -1.357344 22 1 0 0.821281 2.686100 -0.106809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9057258 1.7146800 1.2987563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7841706791 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.61D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000025 0.000012 0.000019 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= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1477 571. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1465 561. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525363785 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0046 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 -0.000013366 -0.000006569 -0.000006229 2 6 -0.000005323 0.000000066 -0.000002787 3 6 0.000003277 -0.000002337 0.000018584 4 6 -0.000008765 -0.000007225 0.000012924 5 6 0.000077606 -0.000075533 -0.000054606 6 6 -0.000028790 0.000014685 -0.000010228 7 1 0.000004426 -0.000003609 0.000005303 8 1 0.000011762 -0.000003281 0.000001088 9 8 -0.000022119 0.000090567 0.000062336 10 1 -0.000017943 -0.000021872 -0.000032398 11 1 -0.000011044 0.000005422 0.000016394 12 1 0.000004962 -0.000000333 -0.000001867 13 1 -0.000002282 -0.000004627 -0.000000868 14 1 -0.000002787 0.000004339 -0.000002757 15 6 0.000003111 -0.000000837 0.000006882 16 1 -0.000001084 0.000002166 -0.000003702 17 1 -0.000006044 0.000000010 -0.000005453 18 1 0.000003039 -0.000005664 -0.000003399 19 1 0.000000857 -0.000004098 0.000000182 20 1 0.000001735 0.000005283 -0.000001830 21 1 -0.000000372 0.000006885 -0.000001519 22 1 0.000009146 0.000006563 0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090567 RMS 0.000022157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084983 RMS 0.000009116 Search for a local minimum. Step number 7 out of a maximum of 132 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= -1.29D-07 DEPred=-9.54D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.35D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00269 0.00351 0.00462 0.00489 0.00630 Eigenvalues --- 0.01806 0.01981 0.03472 0.03623 0.03953 Eigenvalues --- 0.04501 0.04553 0.04766 0.04833 0.05018 Eigenvalues --- 0.05448 0.05455 0.05474 0.05693 0.06336 Eigenvalues --- 0.06423 0.07583 0.08169 0.08205 0.08409 Eigenvalues --- 0.08636 0.08810 0.09245 0.12209 0.14006 Eigenvalues --- 0.14737 0.15649 0.16021 0.16039 0.16253 Eigenvalues --- 0.16846 0.18029 0.20560 0.25546 0.27478 Eigenvalues --- 0.27723 0.28554 0.28809 0.29188 0.29845 Eigenvalues --- 0.31095 0.31814 0.31891 0.31943 0.31948 Eigenvalues --- 0.31988 0.32006 0.32071 0.32103 0.32126 Eigenvalues --- 0.32202 0.32289 0.32967 0.37054 0.60784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.74736130D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.36058 -1.36058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00046897 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89630 0.00000 0.00005 -0.00003 0.00002 2.89632 R2 2.89588 -0.00000 0.00012 -0.00002 0.00010 2.89598 R3 2.06863 -0.00000 -0.00002 -0.00001 -0.00003 2.06861 R4 2.06701 -0.00001 0.00001 -0.00004 -0.00003 2.06698 R5 2.90281 0.00001 -0.00004 0.00001 -0.00003 2.90278 R6 2.07542 -0.00000 0.00000 -0.00002 -0.00001 2.07540 R7 2.06884 -0.00001 -0.00000 -0.00002 -0.00002 2.06882 R8 2.90446 -0.00000 0.00000 0.00000 0.00000 2.90446 R9 2.07164 -0.00000 -0.00003 -0.00000 -0.00003 2.07161 R10 2.89125 -0.00000 0.00003 -0.00003 -0.00000 2.89124 R11 2.88564 0.00001 -0.00011 0.00007 -0.00003 2.88561 R12 2.07204 -0.00000 -0.00000 -0.00002 -0.00002 2.07202 R13 2.06801 -0.00000 0.00001 -0.00002 -0.00001 2.06800 R14 2.89415 0.00002 -0.00008 0.00008 -0.00000 2.89415 R15 2.72863 -0.00008 0.00021 -0.00032 -0.00011 2.72852 R16 2.07231 -0.00000 0.00003 -0.00001 0.00002 2.07234 R17 2.06986 -0.00000 0.00001 -0.00002 -0.00001 2.06985 R18 2.07157 -0.00001 -0.00001 -0.00004 -0.00005 2.07152 R19 1.82300 0.00003 -0.00006 0.00007 0.00000 1.82300 R20 2.06636 -0.00000 0.00002 -0.00003 -0.00001 2.06635 R21 2.06660 -0.00001 0.00003 -0.00004 -0.00001 2.06659 R22 2.06894 -0.00001 0.00000 -0.00002 -0.00002 2.06892 A1 1.94303 -0.00000 -0.00013 0.00005 -0.00008 1.94295 A2 1.90860 0.00000 -0.00000 0.00001 0.00000 1.90861 A3 1.92435 -0.00000 0.00009 -0.00005 0.00004 1.92439 A4 1.91096 -0.00000 0.00003 -0.00001 0.00003 1.91098 A5 1.91496 -0.00000 0.00004 -0.00003 0.00001 1.91497 A6 1.86006 0.00000 -0.00002 0.00002 0.00000 1.86006 A7 1.95521 0.00001 -0.00003 0.00002 -0.00001 1.95520 A8 1.90862 -0.00000 -0.00003 0.00001 -0.00002 1.90859 A9 1.92236 -0.00000 0.00001 -0.00000 0.00001 1.92237 A10 1.90035 -0.00000 -0.00002 0.00002 -0.00001 1.90034 A11 1.91558 -0.00000 0.00005 -0.00002 0.00003 1.91561 A12 1.85908 0.00000 0.00003 -0.00002 0.00001 1.85909 A13 1.92446 -0.00000 -0.00003 0.00002 -0.00001 1.92444 A14 1.87908 0.00000 0.00008 -0.00004 0.00004 1.87911 A15 1.95116 0.00000 -0.00003 0.00001 -0.00002 1.95114 A16 1.88199 -0.00000 0.00003 -0.00002 0.00001 1.88200 A17 1.93959 0.00000 0.00003 -0.00001 0.00002 1.93961 A18 1.88476 0.00000 -0.00006 0.00003 -0.00003 1.88473 A19 1.98300 0.00000 0.00003 0.00005 0.00008 1.98308 A20 1.90336 -0.00000 -0.00007 0.00006 -0.00001 1.90335 A21 1.92543 -0.00000 -0.00001 -0.00003 -0.00004 1.92540 A22 1.88227 -0.00000 -0.00007 -0.00001 -0.00008 1.88219 A23 1.90274 -0.00000 0.00018 -0.00009 0.00009 1.90282 A24 1.86277 0.00000 -0.00007 0.00002 -0.00005 1.86272 A25 1.94820 -0.00001 0.00010 -0.00008 0.00002 1.94823 A26 1.87239 -0.00000 0.00012 -0.00006 0.00007 1.87246 A27 1.90037 0.00000 -0.00003 -0.00005 -0.00008 1.90029 A28 1.94771 0.00001 -0.00008 0.00008 0.00001 1.94772 A29 1.90357 -0.00000 0.00015 -0.00014 0.00001 1.90358 A30 1.89014 0.00000 -0.00028 0.00025 -0.00003 1.89010 A31 1.96422 0.00000 -0.00013 0.00009 -0.00004 1.96418 A32 1.93377 -0.00000 0.00008 -0.00004 0.00004 1.93381 A33 1.91307 0.00000 -0.00023 0.00013 -0.00010 1.91297 A34 1.91075 -0.00000 0.00014 -0.00009 0.00005 1.91080 A35 1.88186 -0.00001 0.00025 -0.00016 0.00009 1.88194 A36 1.85633 0.00000 -0.00010 0.00007 -0.00003 1.85630 A37 1.88793 0.00001 -0.00005 0.00011 0.00006 1.88800 A38 1.94052 -0.00000 -0.00002 0.00001 -0.00001 1.94051 A39 1.94277 -0.00000 0.00007 -0.00005 0.00003 1.94280 A40 1.93612 -0.00000 0.00008 -0.00004 0.00005 1.93616 A41 1.88181 0.00000 -0.00010 0.00006 -0.00005 1.88176 A42 1.88022 0.00000 -0.00002 0.00001 -0.00001 1.88021 A43 1.87971 0.00000 -0.00002 0.00001 -0.00001 1.87970 D1 -0.96845 0.00000 -0.00032 0.00012 -0.00019 -0.96865 D2 1.13999 0.00000 -0.00039 0.00016 -0.00023 1.13977 D3 -3.10583 0.00000 -0.00037 0.00014 -0.00023 -3.10606 D4 1.14541 -0.00000 -0.00037 0.00016 -0.00021 1.14520 D5 -3.02933 -0.00000 -0.00044 0.00019 -0.00024 -3.02957 D6 -0.99196 -0.00000 -0.00042 0.00017 -0.00024 -0.99221 D7 -3.09808 0.00000 -0.00034 0.00016 -0.00018 -3.09826 D8 -0.98963 0.00000 -0.00041 0.00020 -0.00022 -0.98985 D9 1.04773 0.00000 -0.00039 0.00018 -0.00022 1.04752 D10 0.93668 -0.00000 0.00024 -0.00010 0.00014 0.93683 D11 3.08247 -0.00000 0.00039 -0.00018 0.00021 3.08268 D12 -1.15734 0.00000 0.00018 -0.00005 0.00013 -1.15721 D13 -1.17580 -0.00000 0.00031 -0.00014 0.00017 -1.17563 D14 0.96998 -0.00000 0.00046 -0.00022 0.00024 0.97022 D15 3.01336 0.00000 0.00025 -0.00009 0.00016 3.01352 D16 3.07173 -0.00000 0.00030 -0.00015 0.00015 3.07188 D17 -1.06566 -0.00000 0.00045 -0.00023 0.00022 -1.06545 D18 0.97771 0.00000 0.00023 -0.00009 0.00014 0.97785 D19 0.95453 -0.00000 0.00011 -0.00006 0.00004 0.95458 D20 -1.09438 -0.00000 0.00005 -0.00002 0.00002 -1.09435 D21 3.12148 -0.00000 0.00009 -0.00005 0.00005 3.12153 D22 -1.15870 -0.00000 0.00018 -0.00010 0.00009 -1.15861 D23 3.07558 0.00000 0.00013 -0.00006 0.00007 3.07565 D24 1.00825 -0.00000 0.00017 -0.00008 0.00009 1.00834 D25 3.09576 -0.00000 0.00013 -0.00007 0.00006 3.09582 D26 1.04685 0.00000 0.00008 -0.00003 0.00004 1.04689 D27 -1.02048 0.00000 0.00012 -0.00006 0.00006 -1.02041 D28 -0.93080 -0.00000 0.00015 -0.00002 0.00013 -0.93067 D29 1.16925 0.00000 0.00003 0.00004 0.00007 1.16932 D30 -3.07343 0.00000 -0.00010 0.00008 -0.00002 -3.07345 D31 1.11631 -0.00000 0.00023 -0.00007 0.00016 1.11647 D32 -3.06683 -0.00000 0.00012 -0.00001 0.00011 -3.06672 D33 -1.02632 -0.00000 -0.00001 0.00003 0.00002 -1.02631 D34 -3.10440 -0.00000 0.00019 -0.00005 0.00014 -3.10426 D35 -1.00435 -0.00000 0.00007 0.00001 0.00009 -1.00427 D36 1.03615 -0.00000 -0.00006 0.00005 -0.00000 1.03615 D37 1.01411 0.00000 0.00012 -0.00006 0.00005 1.01417 D38 3.11254 0.00000 0.00002 -0.00002 0.00001 3.11255 D39 -1.07784 0.00000 0.00010 -0.00006 0.00004 -1.07780 D40 -3.11063 -0.00000 0.00007 -0.00004 0.00004 -3.11059 D41 -1.01220 0.00000 -0.00002 0.00001 -0.00001 -1.01221 D42 1.08060 -0.00000 0.00005 -0.00003 0.00002 1.08063 D43 -1.04983 -0.00000 0.00008 -0.00004 0.00004 -1.04979 D44 1.04860 0.00000 -0.00001 0.00000 -0.00001 1.04859 D45 3.14141 -0.00000 0.00006 -0.00004 0.00002 3.14143 D46 0.90753 0.00000 -0.00009 -0.00005 -0.00014 0.90739 D47 -1.23127 -0.00000 -0.00014 -0.00006 -0.00021 -1.23147 D48 3.01000 -0.00001 0.00014 -0.00030 -0.00016 3.00983 D49 -1.20438 0.00000 0.00002 -0.00014 -0.00012 -1.20450 D50 2.94000 -0.00000 -0.00003 -0.00016 -0.00019 2.93981 D51 0.89808 -0.00001 0.00025 -0.00040 -0.00015 0.89794 D52 3.06260 0.00000 0.00005 -0.00011 -0.00006 3.06254 D53 0.92380 -0.00000 -0.00000 -0.00013 -0.00013 0.92367 D54 -1.11812 -0.00001 0.00028 -0.00037 -0.00009 -1.11821 D55 -0.90120 -0.00000 -0.00009 0.00011 0.00002 -0.90118 D56 -3.05984 0.00000 -0.00020 0.00016 -0.00004 -3.05988 D57 1.21078 0.00000 -0.00029 0.00022 -0.00008 1.21070 D58 1.19385 -0.00000 0.00009 0.00004 0.00012 1.19397 D59 -0.96478 -0.00000 -0.00003 0.00009 0.00007 -0.96472 D60 -2.97735 -0.00000 -0.00012 0.00015 0.00003 -2.97732 D61 -3.00179 0.00000 -0.00022 0.00031 0.00009 -3.00170 D62 1.12275 0.00001 -0.00033 0.00037 0.00004 1.12279 D63 -0.88981 0.00001 -0.00042 0.00042 -0.00000 -0.88981 D64 3.13777 -0.00002 -0.00313 -0.00028 -0.00341 3.13436 D65 0.99866 -0.00001 -0.00329 -0.00019 -0.00348 0.99518 D66 -1.09680 -0.00002 -0.00325 -0.00023 -0.00348 -1.10028 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004169 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-8.736898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022245 0.007868 0.003757 2 6 0 -0.005888 -0.007477 1.536261 3 6 0 1.424116 -0.001136 2.097159 4 6 0 2.213989 1.188013 1.527666 5 6 0 2.197460 1.259386 0.002427 6 6 0 0.770458 1.196724 -0.550105 7 1 0 0.803512 1.166189 -1.644497 8 1 0 0.265565 2.132195 -0.282455 9 8 0 3.005246 0.167239 -0.486913 10 1 0 2.998287 0.196320 -1.451141 11 1 0 2.663062 2.200561 -0.313821 12 1 0 1.784030 2.120453 1.912285 13 1 0 3.252212 1.154389 1.871964 14 1 0 1.916490 -0.921933 1.763301 15 6 0 1.434106 0.011997 3.627050 16 1 0 0.898949 -0.850792 4.033092 17 1 0 2.455075 -0.013145 4.018125 18 1 0 0.951763 0.915623 4.013640 19 1 0 -0.540052 0.874305 1.914805 20 1 0 -0.546234 -0.883055 1.910313 21 1 0 0.408144 -0.925454 -0.373014 22 1 0 -1.051732 0.047388 -0.363651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532668 0.000000 3 C 2.544479 1.536085 0.000000 4 C 2.952251 2.521333 1.536976 0.000000 5 C 2.548213 2.968557 2.564152 1.526998 0.000000 6 C 1.532489 2.530956 2.978279 2.530018 1.531520 7 H 2.177229 3.485662 3.968348 3.471676 2.159660 8 H 2.162757 2.821279 3.399398 2.822123 2.138965 9 O 3.071134 3.631899 3.034098 2.393031 1.443869 10 H 3.357955 4.241600 3.886828 3.236027 1.970861 11 H 3.481326 3.927025 3.492173 2.148951 1.096635 12 H 3.371665 2.805937 2.159827 1.096467 2.135397 13 H 3.940403 3.475319 2.174370 1.094340 2.149115 14 H 2.778349 2.140868 1.096248 2.143805 2.817406 15 C 3.905026 2.538771 1.529980 2.529554 3.908527 16 H 4.221545 2.786409 2.178429 3.487580 4.731305 17 H 4.717278 3.495142 2.180168 2.775480 4.220371 18 H 4.225147 2.811870 2.176342 2.801335 4.214234 19 H 2.161236 1.098256 2.158148 2.798755 3.361465 20 H 2.168701 1.094772 2.166789 3.471970 3.969627 21 H 1.094660 2.158573 2.826361 3.367551 2.848883 22 H 1.093797 2.169439 3.491097 3.942465 3.487148 6 7 8 9 10 6 C 0.000000 7 H 1.095316 0.000000 8 H 1.096202 1.754341 0.000000 9 O 2.461323 2.680585 3.377678 0.000000 10 H 2.603055 2.407295 3.547000 0.964692 0.000000 11 H 2.155335 2.509691 2.398677 2.069166 2.328702 12 H 2.818504 3.810870 2.668850 3.326043 4.060707 13 H 3.468042 4.285063 3.810208 2.568999 3.467766 14 H 3.339753 4.148742 4.029687 2.726747 3.571192 15 C 4.392338 5.433140 4.598365 4.406503 5.316828 16 H 5.021407 6.025972 5.284254 5.089531 5.964937 17 H 5.017015 6.015295 5.281234 4.542091 5.500166 18 H 4.575987 5.665622 4.517449 5.003184 5.879582 19 H 2.810190 3.815624 2.656926 4.340199 4.930426 20 H 3.480347 4.319478 3.815624 4.411669 5.002805 21 H 2.160156 2.479508 3.062311 2.819910 3.021519 22 H 2.162432 2.516786 2.467445 4.060619 4.196126 11 12 13 14 15 11 H 0.000000 12 H 2.394715 0.000000 13 H 2.493838 1.757971 0.000000 14 H 3.823842 3.048910 2.471249 0.000000 15 C 4.672323 2.740155 2.773246 2.139738 0.000000 16 H 5.596293 3.756260 3.772145 2.488454 1.093467 17 H 4.869241 3.071987 2.569936 2.490019 1.093594 18 H 4.827683 2.561245 3.152119 3.061263 1.094827 19 H 4.121367 2.637090 3.802834 3.046969 2.751846 20 H 4.975444 3.801472 4.310550 2.467415 2.769486 21 H 3.854884 4.048852 4.177846 2.615142 4.234610 22 H 4.293987 4.185573 4.974671 3.778075 4.701737 16 17 18 19 20 16 H 0.000000 17 H 1.767316 0.000000 18 H 1.767311 1.767082 0.000000 19 H 3.087689 3.765940 2.575330 0.000000 20 H 2.568226 3.769280 3.146938 1.757376 0.000000 21 H 4.433986 4.929943 4.788300 3.061425 2.475119 22 H 4.893182 5.612603 4.891676 2.477290 2.508418 21 22 21 H 0.000000 22 H 1.754351 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624800 1.628673 -0.306342 2 6 0 -0.858416 1.313429 -0.083264 3 6 0 -1.168627 -0.176271 -0.293312 4 6 0 -0.259409 -1.039784 0.595487 5 6 0 1.227605 -0.735925 0.427617 6 6 0 1.519294 0.759403 0.584035 7 1 0 2.577684 0.948911 0.375193 8 1 0 1.359897 1.024205 1.635763 9 8 0 1.620150 -1.220576 -0.874603 10 1 0 2.557670 -1.028948 -0.996938 11 1 0 1.791280 -1.292146 1.186231 12 1 0 -0.520456 -0.869709 1.646757 13 1 0 -0.431146 -2.102034 0.396213 14 1 0 -0.944347 -0.418602 -1.338652 15 6 0 -2.644826 -0.490007 -0.041829 16 1 0 -3.291452 0.101373 -0.695905 17 1 0 -2.862973 -1.546388 -0.221884 18 1 0 -2.921836 -0.264641 0.993121 19 1 0 -1.140254 1.594259 0.940390 20 1 0 -1.477404 1.918427 -0.753605 21 1 0 0.878151 1.456795 -1.357319 22 1 0 0.821454 2.685998 -0.106882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058794 1.7146248 1.2987364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7858578669 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.61D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000008 0.000011 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= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1478 534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1454 265. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525363916 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0046 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 0.000005352 0.000014801 -0.000004234 2 6 -0.000007077 -0.000000523 -0.000018414 3 6 0.000003296 0.000006820 0.000020622 4 6 -0.000012716 -0.000008182 0.000029329 5 6 0.000071724 -0.000050574 -0.000065092 6 6 -0.000044531 -0.000016432 0.000011147 7 1 0.000008267 -0.000006952 0.000000293 8 1 0.000014606 0.000011623 0.000003621 9 8 -0.000019358 0.000056768 0.000062390 10 1 -0.000007209 -0.000012354 -0.000034080 11 1 -0.000018244 0.000006728 0.000011716 12 1 0.000002260 0.000005230 0.000003541 13 1 0.000004210 -0.000005336 -0.000008075 14 1 -0.000000594 -0.000003973 -0.000008853 15 6 0.000006109 -0.000005473 0.000010433 16 1 -0.000004586 0.000000549 -0.000004027 17 1 -0.000000516 0.000001637 -0.000007276 18 1 -0.000000359 -0.000000027 -0.000004566 19 1 -0.000002959 -0.000001712 0.000002591 20 1 -0.000000645 -0.000001717 0.000001105 21 1 0.000001978 -0.000000734 -0.000004869 22 1 0.000000993 0.000009834 0.000002698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071724 RMS 0.000020260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058481 RMS 0.000008069 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.31D-07 DEPred=-8.74D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.09D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00270 0.00459 0.00489 0.00630 Eigenvalues --- 0.01819 0.01953 0.03472 0.03639 0.03958 Eigenvalues --- 0.04459 0.04514 0.04766 0.04810 0.04956 Eigenvalues --- 0.05455 0.05459 0.05475 0.05683 0.06340 Eigenvalues --- 0.06378 0.07602 0.08168 0.08206 0.08419 Eigenvalues --- 0.08644 0.08929 0.09271 0.12228 0.14093 Eigenvalues --- 0.15108 0.15549 0.16020 0.16037 0.16412 Eigenvalues --- 0.16968 0.17905 0.20454 0.25015 0.27483 Eigenvalues --- 0.27949 0.28299 0.28726 0.29250 0.29917 Eigenvalues --- 0.30971 0.31837 0.31884 0.31937 0.31960 Eigenvalues --- 0.31995 0.32012 0.32076 0.32114 0.32167 Eigenvalues --- 0.32183 0.32398 0.33446 0.36968 0.59570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.67164511D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.73307 -0.73307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031763 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 -0.00000 0.00002 -0.00002 0.00000 2.89632 R2 2.89598 -0.00002 0.00008 -0.00006 0.00001 2.89600 R3 2.06861 0.00000 -0.00002 0.00001 -0.00001 2.06860 R4 2.06698 -0.00000 -0.00002 -0.00001 -0.00003 2.06695 R5 2.90278 0.00001 -0.00002 0.00003 0.00001 2.90279 R6 2.07540 0.00000 -0.00001 -0.00000 -0.00001 2.07539 R7 2.06882 0.00000 -0.00002 -0.00000 -0.00002 2.06880 R8 2.90446 -0.00000 0.00000 -0.00001 -0.00001 2.90446 R9 2.07161 0.00001 -0.00002 0.00001 -0.00001 2.07160 R10 2.89124 -0.00000 -0.00000 -0.00001 -0.00001 2.89123 R11 2.88561 0.00002 -0.00002 0.00008 0.00005 2.88566 R12 2.07202 0.00001 -0.00001 0.00001 -0.00001 2.07201 R13 2.06800 0.00000 -0.00000 -0.00000 -0.00001 2.06799 R14 2.89415 0.00001 -0.00000 0.00004 0.00004 2.89420 R15 2.72852 -0.00006 -0.00008 -0.00014 -0.00022 2.72830 R16 2.07234 -0.00001 0.00002 -0.00002 0.00000 2.07234 R17 2.06985 0.00000 -0.00001 -0.00000 -0.00001 2.06984 R18 2.07152 0.00000 -0.00003 0.00000 -0.00003 2.07149 R19 1.82300 0.00003 0.00000 0.00004 0.00004 1.82305 R20 2.06635 -0.00000 -0.00000 -0.00001 -0.00002 2.06634 R21 2.06659 -0.00000 -0.00001 -0.00001 -0.00002 2.06658 R22 2.06892 -0.00000 -0.00001 -0.00000 -0.00002 2.06891 A1 1.94295 0.00000 -0.00006 0.00006 -0.00000 1.94295 A2 1.90861 0.00000 0.00000 0.00001 0.00001 1.90862 A3 1.92439 -0.00000 0.00003 -0.00003 -0.00000 1.92439 A4 1.91098 -0.00001 0.00002 -0.00001 0.00000 1.91099 A5 1.91497 -0.00000 0.00001 -0.00003 -0.00003 1.91495 A6 1.86006 0.00000 0.00000 0.00001 0.00001 1.86007 A7 1.95520 0.00000 -0.00001 0.00002 0.00001 1.95521 A8 1.90859 -0.00000 -0.00002 0.00002 0.00000 1.90860 A9 1.92237 0.00000 0.00000 -0.00001 -0.00001 1.92236 A10 1.90034 -0.00000 -0.00000 0.00001 0.00001 1.90035 A11 1.91561 0.00000 0.00002 -0.00003 -0.00000 1.91561 A12 1.85909 -0.00000 0.00001 -0.00002 -0.00001 1.85907 A13 1.92444 -0.00000 -0.00001 0.00003 0.00001 1.92446 A14 1.87911 -0.00000 0.00003 -0.00004 -0.00001 1.87910 A15 1.95114 0.00000 -0.00001 0.00002 0.00001 1.95115 A16 1.88200 0.00000 0.00000 -0.00003 -0.00002 1.88198 A17 1.93961 -0.00000 0.00001 -0.00002 -0.00001 1.93960 A18 1.88473 0.00000 -0.00002 0.00004 0.00002 1.88475 A19 1.98308 -0.00000 0.00006 -0.00000 0.00006 1.98314 A20 1.90335 -0.00000 -0.00001 0.00004 0.00003 1.90338 A21 1.92540 0.00001 -0.00003 -0.00001 -0.00003 1.92536 A22 1.88219 0.00000 -0.00006 0.00004 -0.00001 1.88217 A23 1.90282 -0.00001 0.00006 -0.00009 -0.00003 1.90280 A24 1.86272 0.00000 -0.00004 0.00002 -0.00002 1.86269 A25 1.94823 -0.00001 0.00002 -0.00004 -0.00002 1.94820 A26 1.87246 -0.00001 0.00005 -0.00002 0.00003 1.87249 A27 1.90029 0.00000 -0.00006 -0.00004 -0.00009 1.90020 A28 1.94772 0.00001 0.00001 0.00010 0.00010 1.94782 A29 1.90358 -0.00001 0.00001 -0.00012 -0.00011 1.90347 A30 1.89010 0.00001 -0.00002 0.00012 0.00009 1.89020 A31 1.96418 0.00001 -0.00003 0.00009 0.00006 1.96424 A32 1.93381 -0.00000 0.00003 -0.00004 -0.00001 1.93380 A33 1.91297 0.00001 -0.00008 0.00010 0.00003 1.91300 A34 1.91080 -0.00000 0.00004 -0.00007 -0.00003 1.91077 A35 1.88194 -0.00001 0.00006 -0.00012 -0.00006 1.88188 A36 1.85630 0.00000 -0.00002 0.00003 0.00001 1.85631 A37 1.88800 0.00001 0.00005 0.00007 0.00012 1.88812 A38 1.94051 -0.00000 -0.00001 -0.00000 -0.00001 1.94050 A39 1.94280 -0.00001 0.00002 -0.00003 -0.00001 1.94279 A40 1.93616 -0.00001 0.00003 -0.00004 -0.00000 1.93616 A41 1.88176 0.00001 -0.00004 0.00005 0.00002 1.88178 A42 1.88021 0.00000 -0.00000 0.00001 0.00000 1.88021 A43 1.87970 0.00000 -0.00001 0.00001 0.00000 1.87970 D1 -0.96865 0.00000 -0.00014 0.00016 0.00001 -0.96863 D2 1.13977 0.00000 -0.00017 0.00020 0.00003 1.13980 D3 -3.10606 0.00000 -0.00017 0.00018 0.00001 -3.10604 D4 1.14520 0.00000 -0.00015 0.00018 0.00003 1.14523 D5 -3.02957 0.00000 -0.00018 0.00022 0.00005 -3.02952 D6 -0.99221 -0.00000 -0.00018 0.00021 0.00003 -0.99218 D7 -3.09826 0.00000 -0.00013 0.00018 0.00005 -3.09821 D8 -0.98985 0.00000 -0.00016 0.00022 0.00007 -0.98978 D9 1.04752 0.00000 -0.00016 0.00021 0.00005 1.04756 D10 0.93683 -0.00000 0.00011 -0.00014 -0.00004 0.93679 D11 3.08268 -0.00000 0.00015 -0.00019 -0.00004 3.08264 D12 -1.15721 0.00001 0.00010 -0.00011 -0.00002 -1.15722 D13 -1.17563 -0.00000 0.00013 -0.00018 -0.00006 -1.17569 D14 0.97022 -0.00000 0.00017 -0.00024 -0.00006 0.97016 D15 3.01352 0.00000 0.00012 -0.00016 -0.00004 3.01348 D16 3.07188 -0.00000 0.00011 -0.00016 -0.00005 3.07183 D17 -1.06545 -0.00000 0.00016 -0.00022 -0.00006 -1.06551 D18 0.97785 0.00000 0.00010 -0.00014 -0.00004 0.97781 D19 0.95458 -0.00000 0.00003 -0.00006 -0.00002 0.95455 D20 -1.09435 0.00000 0.00002 -0.00001 0.00000 -1.09435 D21 3.12153 -0.00000 0.00003 -0.00005 -0.00002 3.12151 D22 -1.15861 -0.00000 0.00006 -0.00010 -0.00004 -1.15865 D23 3.07565 0.00000 0.00005 -0.00006 -0.00001 3.07563 D24 1.00834 -0.00000 0.00006 -0.00010 -0.00003 1.00831 D25 3.09582 0.00000 0.00005 -0.00007 -0.00002 3.09580 D26 1.04689 0.00000 0.00003 -0.00003 0.00000 1.04690 D27 -1.02041 -0.00000 0.00005 -0.00006 -0.00002 -1.02043 D28 -0.93067 -0.00000 0.00009 -0.00003 0.00007 -0.93061 D29 1.16932 0.00000 0.00005 0.00006 0.00011 1.16943 D30 -3.07345 0.00000 -0.00002 0.00010 0.00008 -3.07337 D31 1.11647 -0.00001 0.00012 -0.00008 0.00004 1.11652 D32 -3.06672 -0.00000 0.00008 0.00001 0.00009 -3.06664 D33 -1.02631 0.00000 0.00001 0.00005 0.00006 -1.02625 D34 -3.10426 -0.00000 0.00011 -0.00006 0.00005 -3.10421 D35 -1.00427 -0.00000 0.00006 0.00002 0.00009 -1.00418 D36 1.03615 0.00000 -0.00000 0.00006 0.00006 1.03621 D37 1.01417 -0.00000 0.00004 -0.00005 -0.00001 1.01416 D38 3.11255 0.00000 0.00000 0.00000 0.00000 3.11255 D39 -1.07780 0.00000 0.00003 -0.00003 -0.00000 -1.07780 D40 -3.11059 -0.00000 0.00003 -0.00001 0.00002 -3.11058 D41 -1.01221 0.00000 -0.00001 0.00003 0.00003 -1.01219 D42 1.08063 -0.00000 0.00002 0.00000 0.00002 1.08064 D43 -1.04979 -0.00000 0.00003 -0.00003 -0.00001 -1.04980 D44 1.04859 0.00000 -0.00001 0.00001 0.00000 1.04859 D45 3.14143 -0.00000 0.00002 -0.00002 -0.00000 3.14143 D46 0.90739 0.00000 -0.00010 -0.00002 -0.00013 0.90727 D47 -1.23147 -0.00000 -0.00015 -0.00011 -0.00026 -1.23174 D48 3.00983 -0.00001 -0.00012 -0.00022 -0.00034 3.00950 D49 -1.20450 0.00000 -0.00009 -0.00010 -0.00019 -1.20470 D50 2.93981 -0.00000 -0.00014 -0.00019 -0.00033 2.93949 D51 0.89794 -0.00001 -0.00011 -0.00030 -0.00040 0.89753 D52 3.06254 0.00000 -0.00005 -0.00010 -0.00015 3.06239 D53 0.92367 -0.00000 -0.00010 -0.00019 -0.00028 0.92339 D54 -1.11821 -0.00001 -0.00006 -0.00029 -0.00036 -1.11856 D55 -0.90118 -0.00000 0.00001 0.00009 0.00011 -0.90108 D56 -3.05988 0.00000 -0.00003 0.00013 0.00010 -3.05977 D57 1.21070 0.00001 -0.00006 0.00020 0.00014 1.21084 D58 1.19397 -0.00001 0.00009 0.00011 0.00020 1.19418 D59 -0.96472 -0.00001 0.00005 0.00015 0.00020 -0.96452 D60 -2.97732 -0.00000 0.00002 0.00021 0.00023 -2.97709 D61 -3.00170 0.00000 0.00007 0.00024 0.00031 -3.00139 D62 1.12279 0.00001 0.00003 0.00028 0.00030 1.12310 D63 -0.88981 0.00001 -0.00000 0.00034 0.00034 -0.88947 D64 3.13436 -0.00001 -0.00250 -0.00005 -0.00255 3.13181 D65 0.99518 -0.00000 -0.00255 -0.00006 -0.00261 0.99257 D66 -1.10028 -0.00001 -0.00255 -0.00004 -0.00260 -1.10287 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-4.835840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022121 0.007852 0.003694 2 6 0 -0.005825 -0.007513 1.536199 3 6 0 1.424151 -0.001127 2.097177 4 6 0 2.214038 1.188030 1.527731 5 6 0 2.197580 1.259526 0.002470 6 6 0 0.770581 1.196740 -0.550121 7 1 0 0.803709 1.166190 -1.644505 8 1 0 0.265677 2.132196 -0.282512 9 8 0 3.005596 0.167722 -0.486910 10 1 0 2.996855 0.195424 -1.451187 11 1 0 2.662910 2.200905 -0.313575 12 1 0 1.784132 2.120474 1.912388 13 1 0 3.252249 1.154351 1.872045 14 1 0 1.916562 -0.921898 1.763325 15 6 0 1.434075 0.012008 3.627061 16 1 0 0.898924 -0.850791 4.033069 17 1 0 2.455022 -0.013098 4.018167 18 1 0 0.951692 0.915614 4.013623 19 1 0 -0.540050 0.874228 1.914732 20 1 0 -0.546152 -0.883110 1.910208 21 1 0 0.408286 -0.925451 -0.373084 22 1 0 -1.051579 0.047388 -0.363748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532668 0.000000 3 C 2.544494 1.536088 0.000000 4 C 2.952272 2.521346 1.536972 0.000000 5 C 2.548286 2.968620 2.564222 1.527025 0.000000 6 C 1.532495 2.530961 2.978292 2.530042 1.531543 7 H 2.177224 3.485657 3.968345 3.471684 2.159656 8 H 2.162771 2.821309 3.399419 2.822152 2.138929 9 O 3.071371 3.632125 3.034301 2.392984 1.443752 10 H 3.356497 4.240489 3.886246 3.236050 1.970855 11 H 3.481311 3.926948 3.492161 2.148909 1.096636 12 H 3.371770 2.806028 2.159843 1.096463 2.135406 13 H 3.940392 3.475308 2.174340 1.094335 2.149116 14 H 2.778349 2.140854 1.096241 2.143780 2.817479 15 C 3.905036 2.538778 1.529973 2.529536 3.908567 16 H 4.221546 2.786404 2.178410 3.487554 4.731350 17 H 4.717273 3.495134 2.180147 2.775437 4.220387 18 H 4.225147 2.811873 2.176327 2.801319 4.214246 19 H 2.161232 1.098249 2.158152 2.798793 3.361520 20 H 2.168690 1.094763 2.166782 3.471967 3.969687 21 H 1.094654 2.158579 2.826401 3.367587 2.848989 22 H 1.093783 2.169428 3.491095 3.942462 3.487180 6 7 8 9 10 6 C 0.000000 7 H 1.095311 0.000000 8 H 1.096185 1.754329 0.000000 9 O 2.461334 2.680536 3.377587 0.000000 10 H 2.602085 2.406168 3.546296 0.964714 0.000000 11 H 2.155275 2.509709 2.398418 2.069133 2.329728 12 H 2.818603 3.810955 2.668975 3.325936 4.060806 13 H 3.468049 4.285045 3.810237 2.568841 3.468232 14 H 3.339750 4.148718 4.029685 2.727054 3.570508 15 C 4.392341 5.433130 4.598382 4.406663 5.316438 16 H 5.021403 6.025954 5.284265 5.089759 5.964305 17 H 5.017001 6.015265 5.281227 4.542196 5.500081 18 H 4.575981 5.665607 4.517463 5.003266 5.879244 19 H 2.810208 3.815639 2.656984 4.340351 4.929491 20 H 3.480342 4.319461 3.815647 4.411953 5.001510 21 H 2.160161 2.479483 3.062311 2.820284 3.019827 22 H 2.162409 2.516774 2.467425 4.060827 4.194550 11 12 13 14 15 11 H 0.000000 12 H 2.394500 0.000000 13 H 2.493899 1.757950 0.000000 14 H 3.823931 3.048898 2.471171 0.000000 15 C 4.672249 2.740122 2.773226 2.139739 0.000000 16 H 5.596231 3.756234 3.772102 2.488449 1.093458 17 H 4.869190 3.071893 2.569892 2.490013 1.093584 18 H 4.827513 2.561217 3.152129 3.061252 1.094819 19 H 4.121210 2.637225 3.802871 3.046955 2.751848 20 H 4.975383 3.801544 4.310516 2.467395 2.769498 21 H 3.854993 4.048950 4.177835 2.615177 4.234646 22 H 4.293900 4.185658 4.974643 3.778071 4.701732 16 17 18 19 20 16 H 0.000000 17 H 1.767313 0.000000 18 H 1.767300 1.767068 0.000000 19 H 3.087668 3.765932 2.575335 0.000000 20 H 2.568234 3.769278 3.146951 1.757355 0.000000 21 H 4.434014 4.929970 4.788320 3.061420 2.475109 22 H 4.893178 5.612583 4.891655 2.477256 2.508418 21 22 21 H 0.000000 22 H 1.754340 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624782 1.628708 -0.306292 2 6 0 -0.858430 1.313447 -0.083213 3 6 0 -1.168662 -0.176241 -0.293341 4 6 0 -0.259430 -1.039832 0.595361 5 6 0 1.227625 -0.735985 0.427581 6 6 0 1.519294 0.759369 0.584011 7 1 0 2.577674 0.948869 0.375132 8 1 0 1.359949 1.024081 1.635752 9 8 0 1.620297 -1.220766 -0.874423 10 1 0 2.557297 -1.027114 -0.997720 11 1 0 1.791141 -1.292075 1.186412 12 1 0 -0.520483 -0.869932 1.646654 13 1 0 -0.431159 -2.102050 0.395935 14 1 0 -0.944395 -0.418500 -1.338692 15 6 0 -2.644847 -0.489994 -0.041835 16 1 0 -3.291481 0.101429 -0.695850 17 1 0 -2.862984 -1.546357 -0.221945 18 1 0 -2.921822 -0.264695 0.993130 19 1 0 -1.140259 1.594232 0.940449 20 1 0 -1.477418 1.918481 -0.753505 21 1 0 0.878126 1.456926 -1.357280 22 1 0 0.821442 2.685997 -0.106727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058749 1.7146114 1.2986841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7856696968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.62D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000019 0.000003 -0.000004 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= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1151 13. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 8.54D-16 for 1473 538. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525363984 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0046 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 0.000015743 0.000023746 -0.000000001 2 6 -0.000003202 0.000001071 -0.000018462 3 6 0.000000955 0.000010997 0.000009940 4 6 -0.000010903 -0.000007149 0.000021914 5 6 0.000029979 -0.000013598 -0.000039511 6 6 -0.000029433 -0.000028146 0.000020880 7 1 0.000006353 -0.000004568 -0.000005982 8 1 0.000006980 0.000016752 0.000004258 9 8 -0.000003564 0.000011386 0.000029005 10 1 -0.000001648 -0.000003045 -0.000013381 11 1 -0.000009694 0.000007497 0.000003585 12 1 -0.000000294 0.000006110 0.000004609 13 1 0.000009190 -0.000004148 -0.000006808 14 1 0.000001291 -0.000009172 -0.000008462 15 6 0.000003757 -0.000006167 0.000005859 16 1 -0.000006167 -0.000003472 -0.000000739 17 1 0.000004698 0.000000591 -0.000004101 18 1 -0.000002645 0.000003978 -0.000002629 19 1 -0.000003937 0.000002344 0.000003014 20 1 -0.000003322 -0.000006918 0.000002941 21 1 0.000002891 -0.000005938 -0.000005551 22 1 -0.000007031 0.000007848 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039511 RMS 0.000011940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024113 RMS 0.000005173 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.75D-08 DEPred=-4.84D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.64D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00270 0.00458 0.00491 0.00586 Eigenvalues --- 0.01829 0.01910 0.03470 0.03668 0.03955 Eigenvalues --- 0.04226 0.04511 0.04766 0.04785 0.04935 Eigenvalues --- 0.05433 0.05456 0.05478 0.05693 0.06213 Eigenvalues --- 0.06374 0.07613 0.08129 0.08194 0.08379 Eigenvalues --- 0.08631 0.08669 0.09260 0.12189 0.14077 Eigenvalues --- 0.14975 0.15271 0.16009 0.16036 0.16142 Eigenvalues --- 0.16652 0.17738 0.20487 0.25075 0.27483 Eigenvalues --- 0.27613 0.28161 0.28697 0.29260 0.29283 Eigenvalues --- 0.31034 0.31836 0.31907 0.31940 0.31965 Eigenvalues --- 0.31995 0.32027 0.32075 0.32115 0.32153 Eigenvalues --- 0.32193 0.32314 0.33774 0.39960 0.58594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.90485183D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.35176 -0.35176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012031 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 -0.00001 0.00000 -0.00001 -0.00001 2.89631 R2 2.89600 -0.00002 0.00000 -0.00006 -0.00005 2.89594 R3 2.06860 0.00001 -0.00000 0.00002 0.00002 2.06861 R4 2.06695 0.00001 -0.00001 0.00001 0.00000 2.06695 R5 2.90279 0.00001 0.00000 0.00002 0.00002 2.90281 R6 2.07539 0.00000 -0.00000 0.00001 0.00000 2.07539 R7 2.06880 0.00001 -0.00001 0.00002 0.00001 2.06881 R8 2.90446 0.00000 -0.00000 -0.00000 -0.00001 2.90445 R9 2.07160 0.00001 -0.00000 0.00002 0.00002 2.07161 R10 2.89123 -0.00000 -0.00000 -0.00000 -0.00001 2.89122 R11 2.88566 0.00001 0.00002 0.00004 0.00006 2.88572 R12 2.07201 0.00001 -0.00000 0.00001 0.00001 2.07202 R13 2.06799 0.00001 -0.00000 0.00001 0.00001 2.06800 R14 2.89420 0.00000 0.00002 0.00001 0.00003 2.89423 R15 2.72830 -0.00001 -0.00008 -0.00003 -0.00011 2.72818 R16 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R17 2.06984 0.00001 -0.00000 0.00001 0.00001 2.06985 R18 2.07149 0.00001 -0.00001 0.00002 0.00001 2.07150 R19 1.82305 0.00001 0.00001 0.00001 0.00003 1.82307 R20 2.06634 0.00000 -0.00001 0.00001 0.00000 2.06634 R21 2.06658 0.00000 -0.00001 0.00000 -0.00000 2.06657 R22 2.06891 0.00000 -0.00001 0.00001 0.00000 2.06891 A1 1.94295 0.00001 -0.00000 0.00004 0.00004 1.94299 A2 1.90862 0.00000 0.00001 0.00001 0.00001 1.90863 A3 1.92439 -0.00000 -0.00000 -0.00003 -0.00003 1.92436 A4 1.91099 -0.00000 0.00000 -0.00001 -0.00001 1.91098 A5 1.91495 -0.00000 -0.00001 -0.00002 -0.00003 1.91492 A6 1.86007 0.00000 0.00000 0.00000 0.00001 1.86008 A7 1.95521 -0.00000 0.00000 0.00001 0.00002 1.95523 A8 1.90860 0.00000 0.00000 0.00002 0.00002 1.90861 A9 1.92236 0.00000 -0.00000 -0.00001 -0.00001 1.92235 A10 1.90035 -0.00000 0.00000 0.00001 0.00001 1.90036 A11 1.91561 0.00000 -0.00000 -0.00002 -0.00002 1.91559 A12 1.85907 -0.00000 -0.00000 -0.00001 -0.00001 1.85906 A13 1.92446 -0.00000 0.00001 0.00002 0.00003 1.92448 A14 1.87910 -0.00000 -0.00001 -0.00003 -0.00004 1.87906 A15 1.95115 0.00000 0.00000 0.00001 0.00001 1.95117 A16 1.88198 0.00000 -0.00001 -0.00001 -0.00002 1.88195 A17 1.93960 -0.00000 -0.00000 -0.00001 -0.00001 1.93959 A18 1.88475 0.00000 0.00001 0.00002 0.00003 1.88478 A19 1.98314 -0.00001 0.00002 -0.00001 0.00001 1.98315 A20 1.90338 -0.00000 0.00001 0.00003 0.00004 1.90342 A21 1.92536 0.00001 -0.00001 0.00000 -0.00001 1.92536 A22 1.88217 0.00001 -0.00001 0.00003 0.00003 1.88220 A23 1.90280 -0.00001 -0.00001 -0.00007 -0.00008 1.90272 A24 1.86269 0.00000 -0.00001 0.00002 0.00001 1.86271 A25 1.94820 -0.00000 -0.00001 -0.00002 -0.00002 1.94818 A26 1.87249 -0.00001 0.00001 -0.00005 -0.00004 1.87244 A27 1.90020 0.00000 -0.00003 0.00000 -0.00003 1.90017 A28 1.94782 0.00001 0.00004 0.00005 0.00009 1.94791 A29 1.90347 -0.00000 -0.00004 -0.00005 -0.00009 1.90338 A30 1.89020 0.00000 0.00003 0.00007 0.00010 1.89030 A31 1.96424 0.00001 0.00002 0.00006 0.00008 1.96432 A32 1.93380 -0.00000 -0.00000 -0.00003 -0.00003 1.93377 A33 1.91300 0.00001 0.00001 0.00007 0.00008 1.91308 A34 1.91077 -0.00000 -0.00001 -0.00004 -0.00005 1.91072 A35 1.88188 -0.00001 -0.00002 -0.00008 -0.00010 1.88178 A36 1.85631 0.00000 0.00000 0.00002 0.00002 1.85633 A37 1.88812 0.00000 0.00004 0.00001 0.00005 1.88817 A38 1.94050 0.00000 -0.00000 0.00001 0.00001 1.94050 A39 1.94279 -0.00001 -0.00000 -0.00003 -0.00003 1.94276 A40 1.93616 -0.00001 -0.00000 -0.00003 -0.00004 1.93613 A41 1.88178 0.00001 0.00001 0.00004 0.00005 1.88183 A42 1.88021 0.00000 0.00000 0.00001 0.00001 1.88022 A43 1.87970 0.00000 0.00000 0.00001 0.00001 1.87971 D1 -0.96863 0.00000 0.00000 0.00012 0.00012 -0.96851 D2 1.13980 0.00000 0.00001 0.00015 0.00016 1.13996 D3 -3.10604 0.00000 0.00000 0.00014 0.00015 -3.10589 D4 1.14523 0.00000 0.00001 0.00014 0.00015 1.14538 D5 -3.02952 0.00000 0.00002 0.00017 0.00019 -3.02933 D6 -0.99218 0.00000 0.00001 0.00017 0.00018 -0.99200 D7 -3.09821 0.00000 0.00002 0.00014 0.00015 -3.09806 D8 -0.98978 0.00000 0.00002 0.00017 0.00019 -0.98959 D9 1.04756 0.00000 0.00002 0.00016 0.00018 1.04774 D10 0.93679 -0.00000 -0.00001 -0.00011 -0.00012 0.93667 D11 3.08264 -0.00000 -0.00001 -0.00014 -0.00016 3.08249 D12 -1.15722 0.00000 -0.00001 -0.00010 -0.00010 -1.15733 D13 -1.17569 -0.00000 -0.00002 -0.00014 -0.00016 -1.17585 D14 0.97016 -0.00000 -0.00002 -0.00017 -0.00019 0.96997 D15 3.01348 0.00000 -0.00001 -0.00013 -0.00014 3.01334 D16 3.07183 -0.00000 -0.00002 -0.00013 -0.00015 3.07168 D17 -1.06551 -0.00000 -0.00002 -0.00016 -0.00018 -1.06569 D18 0.97781 0.00000 -0.00001 -0.00011 -0.00013 0.97769 D19 0.95455 -0.00000 -0.00001 -0.00004 -0.00004 0.95451 D20 -1.09435 0.00000 0.00000 -0.00001 -0.00001 -1.09436 D21 3.12151 -0.00000 -0.00001 -0.00003 -0.00003 3.12148 D22 -1.15865 -0.00000 -0.00001 -0.00007 -0.00008 -1.15873 D23 3.07563 0.00000 -0.00000 -0.00005 -0.00005 3.07559 D24 1.00831 -0.00000 -0.00001 -0.00006 -0.00007 1.00824 D25 3.09580 0.00000 -0.00001 -0.00005 -0.00006 3.09574 D26 1.04690 0.00000 0.00000 -0.00003 -0.00003 1.04687 D27 -1.02043 -0.00000 -0.00001 -0.00004 -0.00005 -1.02048 D28 -0.93061 -0.00000 0.00002 -0.00003 -0.00001 -0.93061 D29 1.16943 0.00000 0.00004 0.00002 0.00006 1.16949 D30 -3.07337 0.00000 0.00003 0.00007 0.00010 -3.07327 D31 1.11652 -0.00001 0.00002 -0.00006 -0.00005 1.11647 D32 -3.06664 -0.00000 0.00003 -0.00001 0.00002 -3.06662 D33 -1.02625 0.00000 0.00002 0.00003 0.00005 -1.02619 D34 -3.10421 -0.00000 0.00002 -0.00005 -0.00003 -3.10424 D35 -1.00418 -0.00000 0.00003 0.00000 0.00003 -1.00414 D36 1.03621 0.00000 0.00002 0.00005 0.00007 1.03628 D37 1.01416 -0.00000 -0.00000 -0.00004 -0.00004 1.01412 D38 3.11255 0.00000 0.00000 -0.00000 0.00000 3.11255 D39 -1.07780 -0.00000 -0.00000 -0.00003 -0.00003 -1.07783 D40 -3.11058 -0.00000 0.00001 -0.00001 -0.00001 -3.11059 D41 -1.01219 0.00000 0.00001 0.00002 0.00003 -1.01215 D42 1.08064 -0.00000 0.00001 -0.00000 0.00000 1.08065 D43 -1.04980 -0.00000 -0.00000 -0.00002 -0.00002 -1.04982 D44 1.04859 0.00000 0.00000 0.00002 0.00002 1.04861 D45 3.14143 -0.00000 -0.00000 -0.00001 -0.00001 3.14141 D46 0.90727 0.00000 -0.00004 -0.00001 -0.00005 0.90721 D47 -1.23174 -0.00000 -0.00009 -0.00003 -0.00012 -1.23186 D48 3.00950 -0.00001 -0.00012 -0.00008 -0.00020 3.00929 D49 -1.20470 0.00000 -0.00007 -0.00006 -0.00013 -1.20482 D50 2.93949 -0.00000 -0.00011 -0.00008 -0.00019 2.93929 D51 0.89753 -0.00000 -0.00014 -0.00013 -0.00028 0.89726 D52 3.06239 0.00000 -0.00005 -0.00007 -0.00012 3.06228 D53 0.92339 -0.00000 -0.00010 -0.00009 -0.00018 0.92321 D54 -1.11856 -0.00000 -0.00013 -0.00014 -0.00027 -1.11883 D55 -0.90108 -0.00000 0.00004 0.00007 0.00010 -0.90097 D56 -3.05977 0.00000 0.00004 0.00009 0.00013 -3.05965 D57 1.21084 0.00001 0.00005 0.00014 0.00019 1.21103 D58 1.19418 -0.00001 0.00007 0.00002 0.00010 1.19427 D59 -0.96452 -0.00001 0.00007 0.00005 0.00012 -0.96441 D60 -2.97709 -0.00000 0.00008 0.00010 0.00018 -2.97691 D61 -3.00139 0.00000 0.00011 0.00011 0.00022 -3.00118 D62 1.12310 0.00000 0.00011 0.00013 0.00024 1.12333 D63 -0.88947 0.00001 0.00012 0.00018 0.00030 -0.88917 D64 3.13181 -0.00000 -0.00090 0.00006 -0.00084 3.13097 D65 0.99257 0.00000 -0.00092 0.00009 -0.00083 0.99174 D66 -1.10287 -0.00000 -0.00091 0.00008 -0.00084 -1.10371 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.452424D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5325 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.537 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,15) 1.53 -DE/DX = 0.0 ! ! R11 R(4,5) 1.527 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4438 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0966 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0953 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0962 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9647 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0935 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3227 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3558 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.2594 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.4914 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.7185 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.5741 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0253 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.3545 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.1433 -DE/DX = 0.0 ! ! A10 A(3,2,19) 108.882 -DE/DX = 0.0 ! ! A11 A(3,2,20) 109.7564 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.517 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.2632 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.6644 -DE/DX = 0.0 ! ! A15 A(2,3,15) 111.7928 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.8292 -DE/DX = 0.0 ! ! A17 A(4,3,15) 111.131 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.9882 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.6255 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.0556 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.3152 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.8406 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.0222 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.7245 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.6239 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2855 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.8735 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.6021 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.0606 -DE/DX = 0.0 ! ! A30 A(9,5,11) 108.3003 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.5425 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.7985 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6066 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4792 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.8239 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3589 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.1812 -DE/DX = 0.0 ! ! A38 A(3,15,16) 111.1823 -DE/DX = 0.0 ! ! A39 A(3,15,17) 111.3137 -DE/DX = 0.0 ! ! A40 A(3,15,18) 110.9339 -DE/DX = 0.0 ! ! A41 A(16,15,17) 107.8181 -DE/DX = 0.0 ! ! A42 A(16,15,18) 107.7284 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.6987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4987 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.3057 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.9632 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 65.6169 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.5788 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.8476 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -177.5146 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.7102 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.021 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.6742 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.6224 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.3041 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -67.362 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 55.5862 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 172.6597 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.0028 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -61.049 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.0246 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.692 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -62.7015 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 178.8495 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.3856 -DE/DX = 0.0 ! ! D23 D(19,2,3,14) 176.2209 -DE/DX = 0.0 ! ! D24 D(19,2,3,15) 57.7719 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.3762 -DE/DX = 0.0 ! ! D26 D(20,2,3,14) 59.9827 -DE/DX = 0.0 ! ! D27 D(20,2,3,15) -58.4663 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.3198 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 67.0031 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -176.0911 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 63.9717 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -175.7054 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -58.7996 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -177.8581 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -57.5352 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 59.3706 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 58.107 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) 178.336 -DE/DX = 0.0 ! ! D39 D(2,3,15,18) -61.7535 -DE/DX = 0.0 ! ! D40 D(4,3,15,16) -178.2231 -DE/DX = 0.0 ! ! D41 D(4,3,15,17) -57.9941 -DE/DX = 0.0 ! ! D42 D(4,3,15,18) 61.9164 -DE/DX = 0.0 ! ! D43 D(14,3,15,16) -60.149 -DE/DX = 0.0 ! ! D44 D(14,3,15,17) 60.08 -DE/DX = 0.0 ! ! D45 D(14,3,15,18) 179.9905 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 51.9826 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.5733 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 172.4315 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -69.024 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 168.4202 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) 51.4249 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 175.4622 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 52.9063 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -64.0889 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -51.6278 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -175.3121 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 69.3762 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 68.4212 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.2631 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -170.5748 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -171.9671 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 64.3486 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) -50.9631 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 179.4394 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) 56.87 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) -63.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022121 0.007852 0.003694 2 6 0 -0.005825 -0.007513 1.536199 3 6 0 1.424151 -0.001127 2.097177 4 6 0 2.214038 1.188030 1.527731 5 6 0 2.197580 1.259526 0.002470 6 6 0 0.770581 1.196740 -0.550121 7 1 0 0.803709 1.166190 -1.644505 8 1 0 0.265677 2.132196 -0.282512 9 8 0 3.005596 0.167722 -0.486910 10 1 0 2.996855 0.195424 -1.451187 11 1 0 2.662910 2.200905 -0.313575 12 1 0 1.784132 2.120474 1.912388 13 1 0 3.252249 1.154351 1.872045 14 1 0 1.916562 -0.921898 1.763325 15 6 0 1.434075 0.012008 3.627061 16 1 0 0.898924 -0.850791 4.033069 17 1 0 2.455022 -0.013098 4.018167 18 1 0 0.951692 0.915614 4.013623 19 1 0 -0.540050 0.874228 1.914732 20 1 0 -0.546152 -0.883110 1.910208 21 1 0 0.408286 -0.925451 -0.373084 22 1 0 -1.051579 0.047388 -0.363748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532668 0.000000 3 C 2.544494 1.536088 0.000000 4 C 2.952272 2.521346 1.536972 0.000000 5 C 2.548286 2.968620 2.564222 1.527025 0.000000 6 C 1.532495 2.530961 2.978292 2.530042 1.531543 7 H 2.177224 3.485657 3.968345 3.471684 2.159656 8 H 2.162771 2.821309 3.399419 2.822152 2.138929 9 O 3.071371 3.632125 3.034301 2.392984 1.443752 10 H 3.356497 4.240489 3.886246 3.236050 1.970855 11 H 3.481311 3.926948 3.492161 2.148909 1.096636 12 H 3.371770 2.806028 2.159843 1.096463 2.135406 13 H 3.940392 3.475308 2.174340 1.094335 2.149116 14 H 2.778349 2.140854 1.096241 2.143780 2.817479 15 C 3.905036 2.538778 1.529973 2.529536 3.908567 16 H 4.221546 2.786404 2.178410 3.487554 4.731350 17 H 4.717273 3.495134 2.180147 2.775437 4.220387 18 H 4.225147 2.811873 2.176327 2.801319 4.214246 19 H 2.161232 1.098249 2.158152 2.798793 3.361520 20 H 2.168690 1.094763 2.166782 3.471967 3.969687 21 H 1.094654 2.158579 2.826401 3.367587 2.848989 22 H 1.093783 2.169428 3.491095 3.942462 3.487180 6 7 8 9 10 6 C 0.000000 7 H 1.095311 0.000000 8 H 1.096185 1.754329 0.000000 9 O 2.461334 2.680536 3.377587 0.000000 10 H 2.602085 2.406168 3.546296 0.964714 0.000000 11 H 2.155275 2.509709 2.398418 2.069133 2.329728 12 H 2.818603 3.810955 2.668975 3.325936 4.060806 13 H 3.468049 4.285045 3.810237 2.568841 3.468232 14 H 3.339750 4.148718 4.029685 2.727054 3.570508 15 C 4.392341 5.433130 4.598382 4.406663 5.316438 16 H 5.021403 6.025954 5.284265 5.089759 5.964305 17 H 5.017001 6.015265 5.281227 4.542196 5.500081 18 H 4.575981 5.665607 4.517463 5.003266 5.879244 19 H 2.810208 3.815639 2.656984 4.340351 4.929491 20 H 3.480342 4.319461 3.815647 4.411953 5.001510 21 H 2.160161 2.479483 3.062311 2.820284 3.019827 22 H 2.162409 2.516774 2.467425 4.060827 4.194550 11 12 13 14 15 11 H 0.000000 12 H 2.394500 0.000000 13 H 2.493899 1.757950 0.000000 14 H 3.823931 3.048898 2.471171 0.000000 15 C 4.672249 2.740122 2.773226 2.139739 0.000000 16 H 5.596231 3.756234 3.772102 2.488449 1.093458 17 H 4.869190 3.071893 2.569892 2.490013 1.093584 18 H 4.827513 2.561217 3.152129 3.061252 1.094819 19 H 4.121210 2.637225 3.802871 3.046955 2.751848 20 H 4.975383 3.801544 4.310516 2.467395 2.769498 21 H 3.854993 4.048950 4.177835 2.615177 4.234646 22 H 4.293900 4.185658 4.974643 3.778071 4.701732 16 17 18 19 20 16 H 0.000000 17 H 1.767313 0.000000 18 H 1.767300 1.767068 0.000000 19 H 3.087668 3.765932 2.575335 0.000000 20 H 2.568234 3.769278 3.146951 1.757355 0.000000 21 H 4.434014 4.929970 4.788320 3.061420 2.475109 22 H 4.893178 5.612583 4.891655 2.477256 2.508418 21 22 21 H 0.000000 22 H 1.754340 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624782 1.628708 -0.306292 2 6 0 -0.858430 1.313447 -0.083213 3 6 0 -1.168662 -0.176241 -0.293341 4 6 0 -0.259430 -1.039832 0.595361 5 6 0 1.227625 -0.735985 0.427581 6 6 0 1.519294 0.759369 0.584011 7 1 0 2.577674 0.948869 0.375132 8 1 0 1.359949 1.024081 1.635752 9 8 0 1.620297 -1.220766 -0.874423 10 1 0 2.557297 -1.027114 -0.997720 11 1 0 1.791141 -1.292075 1.186412 12 1 0 -0.520483 -0.869932 1.646654 13 1 0 -0.431159 -2.102050 0.395935 14 1 0 -0.944395 -0.418500 -1.338692 15 6 0 -2.644847 -0.489994 -0.041835 16 1 0 -3.291481 0.101429 -0.695850 17 1 0 -2.862984 -1.546357 -0.221945 18 1 0 -2.921822 -0.264695 0.993130 19 1 0 -1.140259 1.594232 0.940449 20 1 0 -1.477418 1.918481 -0.753505 21 1 0 0.878126 1.456926 -1.357280 22 1 0 0.821442 2.685997 -0.106727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058749 1.7146114 1.2986841 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12383 -10.21739 -10.16621 -10.16218 -10.16005 Alpha occ. eigenvalues -- -10.15954 -10.15782 -10.15320 -1.02144 -0.82969 Alpha occ. eigenvalues -- -0.76230 -0.73793 -0.67721 -0.60878 -0.59185 Alpha occ. eigenvalues -- -0.55458 -0.49590 -0.47938 -0.45294 -0.44655 Alpha occ. eigenvalues -- -0.42742 -0.39640 -0.39276 -0.37833 -0.37048 Alpha occ. eigenvalues -- -0.36821 -0.34712 -0.33267 -0.31983 -0.31012 Alpha occ. eigenvalues -- -0.29952 -0.27408 Alpha virt. eigenvalues -- 0.00057 0.01674 0.02029 0.02420 0.04125 Alpha virt. eigenvalues -- 0.04575 0.04955 0.05378 0.06014 0.07180 Alpha virt. eigenvalues -- 0.08053 0.08821 0.08880 0.09238 0.09995 Alpha virt. eigenvalues -- 0.10232 0.11980 0.12867 0.13302 0.13927 Alpha virt. eigenvalues -- 0.14616 0.15673 0.15882 0.17111 0.17223 Alpha virt. eigenvalues -- 0.18014 0.18290 0.18525 0.18918 0.19722 Alpha virt. eigenvalues -- 0.19942 0.20725 0.21174 0.22049 0.22600 Alpha virt. eigenvalues -- 0.23493 0.23905 0.24652 0.25948 0.26450 Alpha virt. eigenvalues -- 0.26865 0.27268 0.27657 0.28161 0.28862 Alpha virt. eigenvalues -- 0.29521 0.29661 0.31716 0.32731 0.33532 Alpha virt. eigenvalues -- 0.34135 0.34766 0.36808 0.37458 0.41348 Alpha virt. eigenvalues -- 0.41513 0.43243 0.45544 0.46754 0.47191 Alpha virt. eigenvalues -- 0.48448 0.51185 0.52205 0.53208 0.54272 Alpha virt. eigenvalues -- 0.55106 0.55394 0.56985 0.57952 0.58736 Alpha virt. eigenvalues -- 0.59585 0.60260 0.61858 0.62828 0.63829 Alpha virt. eigenvalues -- 0.64588 0.65114 0.66274 0.68097 0.69281 Alpha virt. eigenvalues -- 0.69889 0.70548 0.71605 0.72943 0.73787 Alpha virt. eigenvalues -- 0.74244 0.75141 0.75709 0.76169 0.78222 Alpha virt. eigenvalues -- 0.81290 0.83711 0.85132 0.86607 0.88096 Alpha virt. eigenvalues -- 0.91870 0.92765 0.94391 0.96577 0.97438 Alpha virt. eigenvalues -- 0.98508 1.01930 1.02514 1.05860 1.08195 Alpha virt. eigenvalues -- 1.09388 1.10904 1.13062 1.14386 1.16730 Alpha virt. eigenvalues -- 1.18862 1.21310 1.23189 1.23647 1.26141 Alpha virt. eigenvalues -- 1.27026 1.27486 1.29533 1.30573 1.32724 Alpha virt. eigenvalues -- 1.33185 1.33554 1.37543 1.37886 1.38684 Alpha virt. eigenvalues -- 1.40195 1.40727 1.41338 1.43607 1.43661 Alpha virt. eigenvalues -- 1.46319 1.47359 1.50598 1.53110 1.56812 Alpha virt. eigenvalues -- 1.57557 1.60979 1.70702 1.73115 1.77296 Alpha virt. eigenvalues -- 1.77823 1.79498 1.82430 1.83636 1.85368 Alpha virt. eigenvalues -- 1.87622 1.91836 1.94797 1.96566 1.97431 Alpha virt. eigenvalues -- 2.01382 2.04234 2.08313 2.10139 2.11545 Alpha virt. eigenvalues -- 2.13999 2.17268 2.18770 2.21963 2.22065 Alpha virt. eigenvalues -- 2.23721 2.25949 2.28667 2.28773 2.30739 Alpha virt. eigenvalues -- 2.33576 2.35661 2.36058 2.36835 2.38967 Alpha virt. eigenvalues -- 2.41045 2.41628 2.43024 2.45562 2.47442 Alpha virt. eigenvalues -- 2.48858 2.53684 2.55246 2.59293 2.62648 Alpha virt. eigenvalues -- 2.65568 2.66499 2.68398 2.70973 2.74949 Alpha virt. eigenvalues -- 2.76871 2.78800 2.83360 2.86119 2.86473 Alpha virt. eigenvalues -- 2.86985 2.87940 2.89433 2.92591 2.93052 Alpha virt. eigenvalues -- 2.98564 3.00355 3.02849 3.06919 3.17339 Alpha virt. eigenvalues -- 3.23553 3.28771 3.29758 3.30559 3.34344 Alpha virt. eigenvalues -- 3.36033 3.36971 3.38156 3.40013 3.44338 Alpha virt. eigenvalues -- 3.47763 3.49476 3.49972 3.52071 3.54382 Alpha virt. eigenvalues -- 3.55456 3.56407 3.57560 3.59496 3.61179 Alpha virt. eigenvalues -- 3.62323 3.63585 3.66324 3.67806 3.68587 Alpha virt. eigenvalues -- 3.71186 3.73077 3.74562 3.77818 3.79759 Alpha virt. eigenvalues -- 3.80745 3.82130 3.85260 3.90993 3.95459 Alpha virt. eigenvalues -- 3.97444 4.00570 4.08740 4.15424 4.24443 Alpha virt. eigenvalues -- 4.25575 4.26123 4.27316 4.29242 4.30782 Alpha virt. eigenvalues -- 4.38683 4.40138 4.43477 4.51636 4.54239 Alpha virt. eigenvalues -- 4.58640 4.59509 5.12014 5.42882 5.80206 Alpha virt. eigenvalues -- 6.91242 7.02447 7.07303 7.19371 7.36332 Alpha virt. eigenvalues -- 23.84842 23.93481 23.97701 23.98315 24.02303 Alpha virt. eigenvalues -- 24.04094 24.13824 50.00766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475051 -0.005323 0.042296 -0.048410 0.050027 0.174429 2 C -0.005323 5.636147 0.111899 -0.018764 0.025785 -0.193904 3 C 0.042296 0.111899 5.095290 0.075526 0.068131 0.063176 4 C -0.048410 -0.018764 0.075526 5.700988 -0.000964 -0.116280 5 C 0.050027 0.025785 0.068131 -0.000964 5.078519 0.245226 6 C 0.174429 -0.193904 0.063176 -0.116280 0.245226 5.357378 7 H -0.019247 0.024515 -0.010779 0.011832 -0.011866 0.357176 8 H -0.093547 -0.001406 0.009488 0.020182 -0.084042 0.482238 9 O 0.039840 -0.060471 -0.022712 -0.021744 0.131847 0.027352 10 H -0.015048 0.005690 0.005439 -0.026122 0.079291 -0.031091 11 H 0.022525 -0.009127 -0.006617 -0.086836 0.491240 -0.039699 12 H 0.008326 -0.026003 -0.062874 0.488309 -0.072693 0.004716 13 H -0.005382 0.018544 -0.023169 0.351841 0.016986 0.011665 14 H -0.031171 -0.041233 0.418506 -0.037862 -0.017512 0.017304 15 C -0.101124 -0.003072 0.034629 0.080732 -0.131647 0.002201 16 H 0.002567 -0.021648 -0.043520 0.024413 -0.000139 0.000147 17 H -0.000030 0.018964 -0.054166 -0.007971 -0.001597 0.000933 18 H -0.007895 -0.010256 -0.018418 -0.028660 -0.001798 0.000672 19 H -0.068842 0.449671 -0.057059 -0.005972 0.003090 0.013856 20 H -0.005701 0.394962 -0.036766 0.010530 -0.006061 0.009959 21 H 0.455105 -0.069337 -0.003244 0.022080 -0.017138 -0.051598 22 H 0.413779 -0.033953 0.004377 -0.004417 0.011829 -0.034909 7 8 9 10 11 12 1 C -0.019247 -0.093547 0.039840 -0.015048 0.022525 0.008326 2 C 0.024515 -0.001406 -0.060471 0.005690 -0.009127 -0.026003 3 C -0.010779 0.009488 -0.022712 0.005439 -0.006617 -0.062874 4 C 0.011832 0.020182 -0.021744 -0.026122 -0.086836 0.488309 5 C -0.011866 -0.084042 0.131847 0.079291 0.491240 -0.072693 6 C 0.357176 0.482238 0.027352 -0.031091 -0.039699 0.004716 7 H 0.597481 -0.034108 -0.011128 0.004153 -0.007707 0.000048 8 H -0.034108 0.578820 0.007497 0.000172 -0.006365 -0.002316 9 O -0.011128 0.007497 8.198815 0.257630 -0.051510 0.006003 10 H 0.004153 0.000172 0.257630 0.447649 -0.006834 -0.000550 11 H -0.007707 -0.006365 -0.051510 -0.006834 0.630255 -0.006454 12 H 0.000048 -0.002316 0.006003 -0.000550 -0.006454 0.569400 13 H -0.000404 0.000037 -0.005266 0.000598 -0.006325 -0.037450 14 H -0.000031 -0.000450 -0.001581 -0.000433 -0.000319 0.008075 15 C -0.000175 0.004798 0.002801 -0.003153 -0.006872 -0.000663 16 H -0.000004 -0.000001 0.000137 -0.000002 0.000024 -0.000292 17 H -0.000004 0.000003 -0.000112 -0.000005 -0.000006 -0.000600 18 H -0.000002 -0.000039 0.000040 -0.000000 0.000010 0.004605 19 H -0.000124 0.000939 -0.000492 0.000020 -0.000241 0.001562 20 H -0.000388 -0.000021 0.000403 -0.000009 0.000139 -0.000068 21 H -0.006530 0.007844 -0.002186 0.000481 -0.000424 -0.000357 22 H -0.004737 -0.007593 -0.001048 -0.000113 -0.000328 -0.000018 13 14 15 16 17 18 1 C -0.005382 -0.031171 -0.101124 0.002567 -0.000030 -0.007895 2 C 0.018544 -0.041233 -0.003072 -0.021648 0.018964 -0.010256 3 C -0.023169 0.418506 0.034629 -0.043520 -0.054166 -0.018418 4 C 0.351841 -0.037862 0.080732 0.024413 -0.007971 -0.028660 5 C 0.016986 -0.017512 -0.131647 -0.000139 -0.001597 -0.001798 6 C 0.011665 0.017304 0.002201 0.000147 0.000933 0.000672 7 H -0.000404 -0.000031 -0.000175 -0.000004 -0.000004 -0.000002 8 H 0.000037 -0.000450 0.004798 -0.000001 0.000003 -0.000039 9 O -0.005266 -0.001581 0.002801 0.000137 -0.000112 0.000040 10 H 0.000598 -0.000433 -0.003153 -0.000002 -0.000005 -0.000000 11 H -0.006325 -0.000319 -0.006872 0.000024 -0.000006 0.000010 12 H -0.037450 0.008075 -0.000663 -0.000292 -0.000600 0.004605 13 H 0.594706 -0.007919 -0.023982 -0.000201 0.004123 -0.000001 14 H -0.007919 0.632251 -0.004412 -0.007476 -0.007307 0.008309 15 C -0.023982 -0.004412 5.492090 0.412518 0.418758 0.432064 16 H -0.000201 -0.007476 0.412518 0.569437 -0.027189 -0.032979 17 H 0.004123 -0.007307 0.418758 -0.027189 0.569285 -0.033174 18 H -0.000001 0.008309 0.432064 -0.032979 -0.033174 0.560290 19 H -0.000196 0.008411 -0.001615 -0.000412 -0.000312 0.004262 20 H -0.000351 -0.008050 -0.015732 0.004668 -0.000127 -0.000316 21 H -0.000065 0.000890 0.003760 0.000005 -0.000005 0.000007 22 H 0.000131 0.000036 -0.000705 -0.000021 0.000018 0.000028 19 20 21 22 1 C -0.068842 -0.005701 0.455105 0.413779 2 C 0.449671 0.394962 -0.069337 -0.033953 3 C -0.057059 -0.036766 -0.003244 0.004377 4 C -0.005972 0.010530 0.022080 -0.004417 5 C 0.003090 -0.006061 -0.017138 0.011829 6 C 0.013856 0.009959 -0.051598 -0.034909 7 H -0.000124 -0.000388 -0.006530 -0.004737 8 H 0.000939 -0.000021 0.007844 -0.007593 9 O -0.000492 0.000403 -0.002186 -0.001048 10 H 0.000020 -0.000009 0.000481 -0.000113 11 H -0.000241 0.000139 -0.000424 -0.000328 12 H 0.001562 -0.000068 -0.000357 -0.000018 13 H -0.000196 -0.000351 -0.000065 0.000131 14 H 0.008411 -0.008050 0.000890 0.000036 15 C -0.001615 -0.015732 0.003760 -0.000705 16 H -0.000412 0.004668 0.000005 -0.000021 17 H -0.000312 -0.000127 -0.000005 0.000018 18 H 0.004262 -0.000316 0.000007 0.000028 19 H 0.593114 -0.041270 0.007881 -0.006982 20 H -0.041270 0.605247 -0.007155 -0.005160 21 H 0.007881 -0.007155 0.590805 -0.040527 22 H -0.006982 -0.005160 -0.040527 0.604146 Mulliken charges: 1 1 C -0.282224 2 C -0.191679 3 C 0.410566 4 C -0.382431 5 C 0.143484 6 C -0.300946 7 H 0.112029 8 H 0.117870 9 O -0.494115 10 H 0.282239 11 H 0.091471 12 H 0.119296 13 H 0.112081 14 H 0.071971 15 C -0.591199 16 H 0.119969 17 H 0.120520 18 H 0.123250 19 H 0.100709 20 H 0.101266 21 H 0.109708 22 H 0.106167 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066350 2 C 0.010296 3 C 0.482537 4 C -0.151055 5 C 0.234955 6 C -0.071048 9 O -0.211876 15 C -0.227460 Electronic spatial extent (au): = 1049.5479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1412 Y= 1.1544 Z= 1.3321 Tot= 2.0998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4094 YY= -54.9068 ZZ= -52.8097 XY= 0.5539 XZ= 0.5089 YZ= -1.8270 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2993 YY= -3.1982 ZZ= -1.1011 XY= 0.5539 XZ= 0.5089 YZ= -1.8270 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.2547 YYY= -0.0691 ZZZ= -0.4798 XYY= -0.2265 XXY= -4.0881 XXZ= -6.4783 XZZ= 2.4930 YZZ= 0.8910 YYZ= 2.3222 XYZ= -1.2345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.8552 YYYY= -461.4254 ZZZZ= -183.8151 XXXY= -29.1664 XXXZ= -22.8456 YYYX= 2.5323 YYYZ= -0.6361 ZZZX= -6.6166 ZZZY= 2.2237 XXYY= -211.4060 XXZZ= -158.1818 YYZZ= -110.8181 XXYZ= 2.3843 YYXZ= 4.6592 ZZXY= -4.5795 N-N= 4.137856696968D+02 E-N=-1.642988918805D+03 KE= 3.489071198233D+02 B after Tr= -0.011956 0.007543 0.003016 Rot= 0.999998 -0.000027 -0.001501 0.001435 Ang= -0.24 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,5,B10,6,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 C,3,B14,2,A13,1,D12,0 H,15,B15,3,A14,2,D13,0 H,15,B16,3,A15,2,D14,0 H,15,B17,3,A16,2,D15,0 H,2,B18,1,A17,6,D16,0 H,2,B19,1,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.5326685 B2=1.53608834 B3=1.53697213 B4=1.52702483 B5=1.53249534 B6=1.09531141 B7=1.09618505 B8=1.44375159 B9=0.96471417 B10=1.09663619 B11=1.09646298 B12=1.09433504 B13=1.09624092 B14=1.52997269 B15=1.09345849 B16=1.09358449 B17=1.09481891 B18=1.09824944 B19=1.09476253 B20=1.09465405 B21=1.09378309 A1=112.02528271 A2=110.26321711 A3=113.62546059 A4=111.32273069 A5=110.79850825 A6=109.60664722 A7=111.60212146 A8=108.18121425 A9=109.06063723 A10=109.05558487 A11=110.31520452 A12=107.66444476 A13=111.79282146 A14=111.18229283 A15=111.31373954 A16=110.93390873 A17=109.35447227 A18=110.14325708 A19=109.35583345 A20=110.25939234 D1=54.69197016 D2=-53.31981557 D3=-55.49869038 D4=176.622371 D5=-66.30407608 D6=68.4212365 D7=56.87003836 D8=-171.96705505 D9=67.0031229 D10=-176.09114413 D11=-62.70153425 D12=178.84947989 D13=58.1070459 D14=178.33602248 D15=-61.75348574 D16=65.30566696 D17=-177.96316112 D18=65.61685118 D19=-177.51455267 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C7H14O trans (1S,3S)-3-methylcylcohexanol isomer 2\\0, 1\C,-0.0221208419,0.0078523163,0.0036944678\C,-0.0058250291,-0.0075131 364,1.5361993015\C,1.4241509061,-0.00112694,2.0971765052\C,2.214037598 5,1.1880300852,1.52773124\C,2.1975798981,1.2595256622,0.0024698293\C,0 .77058123,1.1967398565,-0.5501212016\H,0.8037090259,1.1661901819,-1.64 4505209\H,0.2656772727,2.1321964527,-0.282512127\O,3.0055960035,0.1677 216223,-0.4869099329\H,2.99685462,0.1954241409,-1.4511866492\H,2.66290 97642,2.2009048656,-0.3135748637\H,1.7841318165,2.1204736456,1.9123883 41\H,3.2522490263,1.1543505314,1.8720448883\H,1.9165619066,-0.92189770 58,1.7633251029\C,1.4340750868,0.0120076846,3.6270606292\H,0.898923959 4,-0.8507913174,4.0330687935\H,2.4550221114,-0.0130980065,4.018166647\ H,0.9516915653,0.9156136959,4.0136233909\H,-0.5400502566,0.8742284495, 1.9147320241\H,-0.5461516222,-0.8831099349,1.9102078766\H,0.408286109, -0.9254510803,-0.3730841434\H,-1.0515791002,0.0473884834,-0.3637480795 \\Version=ES64L-G16RevC.01\State=1-A\HF=-350.525364\RMSD=1.881e-09\RMS F=1.194e-05\Dipole=-0.4766507,0.5102994,-0.44149\Quadrupole=-2.8732522 ,-0.1329037,3.0061559,1.0187233,-0.3174241,-0.7966224\PG=C01 [X(C7H14O 1)]\\@ The archive entry for this job was punched. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 1 hours 48 minutes 20.9 seconds. Elapsed time: 0 days 1 hours 48 minutes 25.5 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 09:34:39 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-13362/562430/Gau-4654.chk" -------------------------------------------------- C7H14O trans (1S,3S)-3-methylcylcohexanol isomer 2 -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0221208419,0.0078523163,0.0036944678 C,0,-0.0058250291,-0.0075131364,1.5361993015 C,0,1.4241509061,-0.00112694,2.0971765052 C,0,2.2140375985,1.1880300852,1.52773124 C,0,2.1975798981,1.2595256622,0.0024698293 C,0,0.77058123,1.1967398565,-0.5501212016 H,0,0.8037090259,1.1661901819,-1.644505209 H,0,0.2656772727,2.1321964527,-0.282512127 O,0,3.0055960035,0.1677216223,-0.4869099329 H,0,2.99685462,0.1954241409,-1.4511866492 H,0,2.6629097642,2.2009048656,-0.3135748637 H,0,1.7841318165,2.1204736456,1.912388341 H,0,3.2522490263,1.1543505314,1.8720448883 H,0,1.9165619066,-0.9218977058,1.7633251029 C,0,1.4340750868,0.0120076846,3.6270606292 H,0,0.8989239594,-0.8507913174,4.0330687935 H,0,2.4550221114,-0.0130980065,4.018166647 H,0,0.9516915653,0.9156136959,4.0136233909 H,0,-0.5400502566,0.8742284495,1.9147320241 H,0,-0.5461516222,-0.8831099349,1.9102078766 H,0,0.408286109,-0.9254510803,-0.3730841434 H,0,-1.0515791002,0.0473884834,-0.3637480795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5325 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.537 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.53 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.527 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5315 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4438 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0953 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9647 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3227 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3558 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.2594 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.4914 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.7185 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.5741 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0253 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.3545 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.1433 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 108.882 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 109.7564 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.517 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.2632 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.6644 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 111.7928 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 107.8292 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 111.131 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 107.9882 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.6255 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.0556 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.3152 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 107.8406 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.0222 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.7245 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.6239 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.2855 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 108.8735 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.6021 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.0606 calculate D2E/DX2 analytically ! ! A30 A(9,5,11) 108.3003 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.5425 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.7985 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.6066 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.4792 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 107.8239 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.3589 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 108.1812 calculate D2E/DX2 analytically ! ! A38 A(3,15,16) 111.1823 calculate D2E/DX2 analytically ! ! A39 A(3,15,17) 111.3137 calculate D2E/DX2 analytically ! ! A40 A(3,15,18) 110.9339 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 107.8181 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 107.7284 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 107.6987 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.4987 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 65.3057 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -177.9632 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 65.6169 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -173.5788 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -56.8476 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -177.5146 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -56.7102 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 60.021 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 53.6742 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.6224 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.3041 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -67.362 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 55.5862 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 172.6597 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 176.0028 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -61.049 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 56.0246 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.692 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -62.7015 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 178.8495 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -66.3856 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,14) 176.2209 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,15) 57.7719 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 177.3762 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,14) 59.9827 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,15) -58.4663 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -53.3198 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 67.0031 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -176.0911 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 63.9717 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) -175.7054 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -58.7996 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,5) -177.8581 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,12) -57.5352 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,13) 59.3706 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,16) 58.107 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,17) 178.336 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,18) -61.7535 calculate D2E/DX2 analytically ! ! D40 D(4,3,15,16) -178.2231 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,17) -57.9941 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,18) 61.9164 calculate D2E/DX2 analytically ! ! D43 D(14,3,15,16) -60.149 calculate D2E/DX2 analytically ! ! D44 D(14,3,15,17) 60.08 calculate D2E/DX2 analytically ! ! D45 D(14,3,15,18) 179.9905 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 51.9826 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -70.5733 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,11) 172.4315 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) -69.024 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) 168.4202 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,11) 51.4249 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 175.4622 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 52.9063 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,11) -64.0889 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -51.6278 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -175.3121 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 69.3762 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 68.4212 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -55.2631 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -170.5748 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,1) -171.9671 calculate D2E/DX2 analytically ! ! D62 D(11,5,6,7) 64.3486 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,8) -50.9631 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) 179.4394 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,10) 56.87 calculate D2E/DX2 analytically ! ! D66 D(11,5,9,10) -63.1899 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 -0.022121 0.007852 0.003694 2 6 0 -0.005825 -0.007513 1.536199 3 6 0 1.424151 -0.001127 2.097177 4 6 0 2.214038 1.188030 1.527731 5 6 0 2.197580 1.259526 0.002470 6 6 0 0.770581 1.196740 -0.550121 7 1 0 0.803709 1.166190 -1.644505 8 1 0 0.265677 2.132196 -0.282512 9 8 0 3.005596 0.167722 -0.486910 10 1 0 2.996855 0.195424 -1.451187 11 1 0 2.662910 2.200905 -0.313575 12 1 0 1.784132 2.120474 1.912388 13 1 0 3.252249 1.154351 1.872045 14 1 0 1.916562 -0.921898 1.763325 15 6 0 1.434075 0.012008 3.627061 16 1 0 0.898924 -0.850791 4.033069 17 1 0 2.455022 -0.013098 4.018167 18 1 0 0.951692 0.915614 4.013623 19 1 0 -0.540050 0.874228 1.914732 20 1 0 -0.546152 -0.883110 1.910208 21 1 0 0.408286 -0.925451 -0.373084 22 1 0 -1.051579 0.047388 -0.363748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532668 0.000000 3 C 2.544494 1.536088 0.000000 4 C 2.952272 2.521346 1.536972 0.000000 5 C 2.548286 2.968620 2.564222 1.527025 0.000000 6 C 1.532495 2.530961 2.978292 2.530042 1.531543 7 H 2.177224 3.485657 3.968345 3.471684 2.159656 8 H 2.162771 2.821309 3.399419 2.822152 2.138929 9 O 3.071371 3.632125 3.034301 2.392984 1.443752 10 H 3.356497 4.240489 3.886246 3.236050 1.970855 11 H 3.481311 3.926948 3.492161 2.148909 1.096636 12 H 3.371770 2.806028 2.159843 1.096463 2.135406 13 H 3.940392 3.475308 2.174340 1.094335 2.149116 14 H 2.778349 2.140854 1.096241 2.143780 2.817479 15 C 3.905036 2.538778 1.529973 2.529536 3.908567 16 H 4.221546 2.786404 2.178410 3.487554 4.731350 17 H 4.717273 3.495134 2.180147 2.775437 4.220387 18 H 4.225147 2.811873 2.176327 2.801319 4.214246 19 H 2.161232 1.098249 2.158152 2.798793 3.361520 20 H 2.168690 1.094763 2.166782 3.471967 3.969687 21 H 1.094654 2.158579 2.826401 3.367587 2.848989 22 H 1.093783 2.169428 3.491095 3.942462 3.487180 6 7 8 9 10 6 C 0.000000 7 H 1.095311 0.000000 8 H 1.096185 1.754329 0.000000 9 O 2.461334 2.680536 3.377587 0.000000 10 H 2.602085 2.406168 3.546296 0.964714 0.000000 11 H 2.155275 2.509709 2.398418 2.069133 2.329728 12 H 2.818603 3.810955 2.668975 3.325936 4.060806 13 H 3.468049 4.285045 3.810237 2.568841 3.468232 14 H 3.339750 4.148718 4.029685 2.727054 3.570508 15 C 4.392341 5.433130 4.598382 4.406663 5.316438 16 H 5.021403 6.025954 5.284265 5.089759 5.964305 17 H 5.017001 6.015265 5.281227 4.542196 5.500081 18 H 4.575981 5.665607 4.517463 5.003266 5.879244 19 H 2.810208 3.815639 2.656984 4.340351 4.929491 20 H 3.480342 4.319461 3.815647 4.411953 5.001510 21 H 2.160161 2.479483 3.062311 2.820284 3.019827 22 H 2.162409 2.516774 2.467425 4.060827 4.194550 11 12 13 14 15 11 H 0.000000 12 H 2.394500 0.000000 13 H 2.493899 1.757950 0.000000 14 H 3.823931 3.048898 2.471171 0.000000 15 C 4.672249 2.740122 2.773226 2.139739 0.000000 16 H 5.596231 3.756234 3.772102 2.488449 1.093458 17 H 4.869190 3.071893 2.569892 2.490013 1.093584 18 H 4.827513 2.561217 3.152129 3.061252 1.094819 19 H 4.121210 2.637225 3.802871 3.046955 2.751848 20 H 4.975383 3.801544 4.310516 2.467395 2.769498 21 H 3.854993 4.048950 4.177835 2.615177 4.234646 22 H 4.293900 4.185658 4.974643 3.778071 4.701732 16 17 18 19 20 16 H 0.000000 17 H 1.767313 0.000000 18 H 1.767300 1.767068 0.000000 19 H 3.087668 3.765932 2.575335 0.000000 20 H 2.568234 3.769278 3.146951 1.757355 0.000000 21 H 4.434014 4.929970 4.788320 3.061420 2.475109 22 H 4.893178 5.612583 4.891655 2.477256 2.508418 21 22 21 H 0.000000 22 H 1.754340 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 0.624782 1.628708 -0.306292 2 6 0 -0.858430 1.313447 -0.083213 3 6 0 -1.168662 -0.176241 -0.293341 4 6 0 -0.259430 -1.039832 0.595361 5 6 0 1.227625 -0.735985 0.427581 6 6 0 1.519294 0.759369 0.584011 7 1 0 2.577674 0.948869 0.375132 8 1 0 1.359949 1.024081 1.635752 9 8 0 1.620297 -1.220766 -0.874423 10 1 0 2.557297 -1.027114 -0.997720 11 1 0 1.791141 -1.292075 1.186412 12 1 0 -0.520483 -0.869932 1.646654 13 1 0 -0.431159 -2.102050 0.395935 14 1 0 -0.944395 -0.418500 -1.338692 15 6 0 -2.644847 -0.489994 -0.041835 16 1 0 -3.291481 0.101429 -0.695850 17 1 0 -2.862984 -1.546357 -0.221945 18 1 0 -2.921822 -0.264695 0.993130 19 1 0 -1.140259 1.594232 0.940449 20 1 0 -1.477418 1.918481 -0.753505 21 1 0 0.878126 1.456926 -1.357280 22 1 0 0.821442 2.685997 -0.106727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058749 1.7146114 1.2986841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.7856696968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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= 300 RedAO= T EigKep= 8.62D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562430/Gau-4654.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= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1484 482. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1476 1465. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525363984 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.73623490D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.24D-14 1.45D-09 XBig12= 5.57D+01 1.83D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.24D-14 1.45D-09 XBig12= 3.29D+00 2.34D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 5.08D-02 2.20D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.23D-04 1.71D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.05D-07 5.12D-05. 37 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.35D-10 1.44D-06. 4 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 2.10D-13 4.53D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 1.03D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 114.07 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12383 -10.21739 -10.16621 -10.16218 -10.16005 Alpha occ. eigenvalues -- -10.15954 -10.15782 -10.15320 -1.02144 -0.82969 Alpha occ. eigenvalues -- -0.76230 -0.73793 -0.67721 -0.60878 -0.59185 Alpha occ. eigenvalues -- -0.55458 -0.49590 -0.47938 -0.45294 -0.44655 Alpha occ. eigenvalues -- -0.42742 -0.39640 -0.39276 -0.37833 -0.37048 Alpha occ. eigenvalues -- -0.36821 -0.34712 -0.33267 -0.31983 -0.31012 Alpha occ. eigenvalues -- -0.29952 -0.27408 Alpha virt. eigenvalues -- 0.00057 0.01674 0.02029 0.02420 0.04125 Alpha virt. eigenvalues -- 0.04575 0.04955 0.05378 0.06014 0.07180 Alpha virt. eigenvalues -- 0.08053 0.08821 0.08880 0.09238 0.09995 Alpha virt. eigenvalues -- 0.10232 0.11980 0.12867 0.13302 0.13927 Alpha virt. eigenvalues -- 0.14616 0.15673 0.15882 0.17111 0.17223 Alpha virt. eigenvalues -- 0.18014 0.18290 0.18525 0.18918 0.19722 Alpha virt. eigenvalues -- 0.19942 0.20725 0.21174 0.22049 0.22600 Alpha virt. eigenvalues -- 0.23493 0.23905 0.24652 0.25948 0.26450 Alpha virt. eigenvalues -- 0.26865 0.27268 0.27657 0.28161 0.28862 Alpha virt. eigenvalues -- 0.29521 0.29661 0.31716 0.32731 0.33532 Alpha virt. eigenvalues -- 0.34135 0.34766 0.36808 0.37458 0.41348 Alpha virt. eigenvalues -- 0.41513 0.43243 0.45544 0.46754 0.47191 Alpha virt. eigenvalues -- 0.48448 0.51185 0.52205 0.53208 0.54272 Alpha virt. eigenvalues -- 0.55106 0.55394 0.56985 0.57952 0.58736 Alpha virt. eigenvalues -- 0.59585 0.60260 0.61858 0.62828 0.63829 Alpha virt. eigenvalues -- 0.64588 0.65114 0.66274 0.68097 0.69281 Alpha virt. eigenvalues -- 0.69889 0.70548 0.71605 0.72943 0.73787 Alpha virt. eigenvalues -- 0.74244 0.75141 0.75709 0.76169 0.78222 Alpha virt. eigenvalues -- 0.81290 0.83711 0.85132 0.86607 0.88096 Alpha virt. eigenvalues -- 0.91870 0.92765 0.94391 0.96577 0.97438 Alpha virt. eigenvalues -- 0.98508 1.01930 1.02514 1.05860 1.08195 Alpha virt. eigenvalues -- 1.09388 1.10904 1.13062 1.14386 1.16730 Alpha virt. eigenvalues -- 1.18862 1.21310 1.23189 1.23647 1.26141 Alpha virt. eigenvalues -- 1.27026 1.27486 1.29533 1.30573 1.32724 Alpha virt. eigenvalues -- 1.33185 1.33554 1.37543 1.37886 1.38684 Alpha virt. eigenvalues -- 1.40195 1.40727 1.41338 1.43607 1.43661 Alpha virt. eigenvalues -- 1.46319 1.47359 1.50598 1.53110 1.56812 Alpha virt. eigenvalues -- 1.57557 1.60979 1.70702 1.73115 1.77296 Alpha virt. eigenvalues -- 1.77823 1.79498 1.82430 1.83636 1.85368 Alpha virt. eigenvalues -- 1.87622 1.91836 1.94797 1.96566 1.97431 Alpha virt. eigenvalues -- 2.01382 2.04234 2.08313 2.10139 2.11545 Alpha virt. eigenvalues -- 2.13999 2.17268 2.18770 2.21963 2.22065 Alpha virt. eigenvalues -- 2.23721 2.25949 2.28667 2.28773 2.30739 Alpha virt. eigenvalues -- 2.33576 2.35661 2.36058 2.36835 2.38967 Alpha virt. eigenvalues -- 2.41045 2.41628 2.43024 2.45562 2.47442 Alpha virt. eigenvalues -- 2.48858 2.53684 2.55246 2.59293 2.62648 Alpha virt. eigenvalues -- 2.65568 2.66499 2.68398 2.70973 2.74949 Alpha virt. eigenvalues -- 2.76871 2.78800 2.83360 2.86119 2.86473 Alpha virt. eigenvalues -- 2.86985 2.87940 2.89433 2.92591 2.93052 Alpha virt. eigenvalues -- 2.98564 3.00355 3.02849 3.06919 3.17339 Alpha virt. eigenvalues -- 3.23553 3.28771 3.29758 3.30559 3.34344 Alpha virt. eigenvalues -- 3.36033 3.36971 3.38156 3.40013 3.44338 Alpha virt. eigenvalues -- 3.47763 3.49476 3.49972 3.52071 3.54382 Alpha virt. eigenvalues -- 3.55456 3.56407 3.57560 3.59496 3.61178 Alpha virt. eigenvalues -- 3.62323 3.63585 3.66324 3.67806 3.68587 Alpha virt. eigenvalues -- 3.71186 3.73077 3.74562 3.77818 3.79759 Alpha virt. eigenvalues -- 3.80745 3.82130 3.85260 3.90993 3.95459 Alpha virt. eigenvalues -- 3.97444 4.00570 4.08740 4.15424 4.24443 Alpha virt. eigenvalues -- 4.25575 4.26123 4.27316 4.29242 4.30782 Alpha virt. eigenvalues -- 4.38683 4.40138 4.43477 4.51636 4.54239 Alpha virt. eigenvalues -- 4.58640 4.59509 5.12014 5.42882 5.80206 Alpha virt. eigenvalues -- 6.91242 7.02447 7.07303 7.19371 7.36332 Alpha virt. eigenvalues -- 23.84842 23.93481 23.97701 23.98315 24.02303 Alpha virt. eigenvalues -- 24.04094 24.13824 50.00766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475051 -0.005323 0.042296 -0.048410 0.050027 0.174429 2 C -0.005323 5.636148 0.111899 -0.018764 0.025785 -0.193904 3 C 0.042296 0.111899 5.095291 0.075526 0.068131 0.063176 4 C -0.048410 -0.018764 0.075526 5.700988 -0.000964 -0.116280 5 C 0.050027 0.025785 0.068131 -0.000964 5.078519 0.245226 6 C 0.174429 -0.193904 0.063176 -0.116280 0.245226 5.357378 7 H -0.019247 0.024515 -0.010779 0.011832 -0.011866 0.357176 8 H -0.093547 -0.001406 0.009488 0.020182 -0.084042 0.482238 9 O 0.039840 -0.060471 -0.022712 -0.021744 0.131847 0.027352 10 H -0.015048 0.005690 0.005439 -0.026122 0.079291 -0.031091 11 H 0.022525 -0.009127 -0.006617 -0.086836 0.491240 -0.039699 12 H 0.008326 -0.026003 -0.062874 0.488309 -0.072693 0.004716 13 H -0.005382 0.018544 -0.023169 0.351841 0.016986 0.011665 14 H -0.031171 -0.041233 0.418506 -0.037862 -0.017512 0.017304 15 C -0.101124 -0.003072 0.034629 0.080732 -0.131647 0.002201 16 H 0.002567 -0.021648 -0.043520 0.024413 -0.000139 0.000147 17 H -0.000030 0.018964 -0.054166 -0.007971 -0.001597 0.000933 18 H -0.007895 -0.010256 -0.018418 -0.028660 -0.001798 0.000672 19 H -0.068842 0.449671 -0.057058 -0.005972 0.003090 0.013856 20 H -0.005701 0.394962 -0.036766 0.010530 -0.006061 0.009958 21 H 0.455105 -0.069337 -0.003244 0.022080 -0.017138 -0.051598 22 H 0.413779 -0.033953 0.004377 -0.004417 0.011829 -0.034909 7 8 9 10 11 12 1 C -0.019247 -0.093547 0.039840 -0.015048 0.022525 0.008326 2 C 0.024515 -0.001406 -0.060471 0.005690 -0.009127 -0.026003 3 C -0.010779 0.009488 -0.022712 0.005439 -0.006617 -0.062874 4 C 0.011832 0.020182 -0.021744 -0.026122 -0.086836 0.488309 5 C -0.011866 -0.084042 0.131847 0.079291 0.491240 -0.072693 6 C 0.357176 0.482238 0.027352 -0.031091 -0.039699 0.004716 7 H 0.597481 -0.034108 -0.011128 0.004153 -0.007707 0.000048 8 H -0.034108 0.578820 0.007497 0.000172 -0.006365 -0.002316 9 O -0.011128 0.007497 8.198814 0.257630 -0.051510 0.006003 10 H 0.004153 0.000172 0.257630 0.447649 -0.006834 -0.000550 11 H -0.007707 -0.006365 -0.051510 -0.006834 0.630255 -0.006454 12 H 0.000048 -0.002316 0.006003 -0.000550 -0.006454 0.569400 13 H -0.000404 0.000037 -0.005266 0.000598 -0.006325 -0.037450 14 H -0.000031 -0.000450 -0.001581 -0.000433 -0.000319 0.008075 15 C -0.000175 0.004798 0.002801 -0.003153 -0.006872 -0.000663 16 H -0.000004 -0.000001 0.000137 -0.000002 0.000024 -0.000292 17 H -0.000004 0.000003 -0.000112 -0.000005 -0.000006 -0.000600 18 H -0.000002 -0.000039 0.000040 -0.000000 0.000010 0.004605 19 H -0.000124 0.000939 -0.000492 0.000020 -0.000241 0.001562 20 H -0.000388 -0.000021 0.000403 -0.000009 0.000139 -0.000068 21 H -0.006530 0.007844 -0.002186 0.000481 -0.000424 -0.000357 22 H -0.004737 -0.007593 -0.001048 -0.000113 -0.000328 -0.000018 13 14 15 16 17 18 1 C -0.005382 -0.031171 -0.101124 0.002567 -0.000030 -0.007895 2 C 0.018544 -0.041233 -0.003072 -0.021648 0.018964 -0.010256 3 C -0.023169 0.418506 0.034629 -0.043520 -0.054166 -0.018418 4 C 0.351841 -0.037862 0.080732 0.024413 -0.007971 -0.028660 5 C 0.016986 -0.017512 -0.131647 -0.000139 -0.001597 -0.001798 6 C 0.011665 0.017304 0.002201 0.000147 0.000933 0.000672 7 H -0.000404 -0.000031 -0.000175 -0.000004 -0.000004 -0.000002 8 H 0.000037 -0.000450 0.004798 -0.000001 0.000003 -0.000039 9 O -0.005266 -0.001581 0.002801 0.000137 -0.000112 0.000040 10 H 0.000598 -0.000433 -0.003153 -0.000002 -0.000005 -0.000000 11 H -0.006325 -0.000319 -0.006872 0.000024 -0.000006 0.000010 12 H -0.037450 0.008075 -0.000663 -0.000292 -0.000600 0.004605 13 H 0.594706 -0.007919 -0.023982 -0.000201 0.004123 -0.000001 14 H -0.007919 0.632251 -0.004411 -0.007476 -0.007307 0.008309 15 C -0.023982 -0.004411 5.492089 0.412518 0.418758 0.432064 16 H -0.000201 -0.007476 0.412518 0.569437 -0.027189 -0.032979 17 H 0.004123 -0.007307 0.418758 -0.027189 0.569286 -0.033174 18 H -0.000001 0.008309 0.432064 -0.032979 -0.033174 0.560290 19 H -0.000196 0.008411 -0.001615 -0.000412 -0.000312 0.004262 20 H -0.000351 -0.008050 -0.015732 0.004668 -0.000127 -0.000316 21 H -0.000065 0.000890 0.003760 0.000005 -0.000005 0.000007 22 H 0.000131 0.000036 -0.000705 -0.000021 0.000018 0.000028 19 20 21 22 1 C -0.068842 -0.005701 0.455105 0.413779 2 C 0.449671 0.394962 -0.069337 -0.033953 3 C -0.057058 -0.036766 -0.003244 0.004377 4 C -0.005972 0.010530 0.022080 -0.004417 5 C 0.003090 -0.006061 -0.017138 0.011829 6 C 0.013856 0.009958 -0.051598 -0.034909 7 H -0.000124 -0.000388 -0.006530 -0.004737 8 H 0.000939 -0.000021 0.007844 -0.007593 9 O -0.000492 0.000403 -0.002186 -0.001048 10 H 0.000020 -0.000009 0.000481 -0.000113 11 H -0.000241 0.000139 -0.000424 -0.000328 12 H 0.001562 -0.000068 -0.000357 -0.000018 13 H -0.000196 -0.000351 -0.000065 0.000131 14 H 0.008411 -0.008050 0.000890 0.000036 15 C -0.001615 -0.015732 0.003760 -0.000705 16 H -0.000412 0.004668 0.000005 -0.000021 17 H -0.000312 -0.000127 -0.000005 0.000018 18 H 0.004262 -0.000316 0.000007 0.000028 19 H 0.593114 -0.041270 0.007881 -0.006982 20 H -0.041270 0.605247 -0.007155 -0.005160 21 H 0.007881 -0.007155 0.590805 -0.040527 22 H -0.006982 -0.005160 -0.040527 0.604145 Mulliken charges: 1 1 C -0.282224 2 C -0.191679 3 C 0.410566 4 C -0.382431 5 C 0.143484 6 C -0.300947 7 H 0.112029 8 H 0.117870 9 O -0.494115 10 H 0.282239 11 H 0.091471 12 H 0.119296 13 H 0.112081 14 H 0.071971 15 C -0.591198 16 H 0.119968 17 H 0.120520 18 H 0.123250 19 H 0.100709 20 H 0.101266 21 H 0.109708 22 H 0.106167 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066350 2 C 0.010296 3 C 0.482537 4 C -0.151055 5 C 0.234955 6 C -0.071048 9 O -0.211876 15 C -0.227460 APT charges: 1 1 C 0.129009 2 C 0.132279 3 C 0.131445 4 C 0.086018 5 C 0.649067 6 C 0.068250 7 H -0.069291 8 H -0.047705 9 O -0.811567 10 H 0.299513 11 H -0.125538 12 H -0.039545 13 H -0.059491 14 H -0.068787 15 C 0.105001 16 H -0.045043 17 H -0.044840 18 H -0.037016 19 H -0.065083 20 H -0.068935 21 H -0.050343 22 H -0.067401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011265 2 C -0.001740 3 C 0.062658 4 C -0.013018 5 C 0.523530 6 C -0.048745 9 O -0.512053 15 C -0.021897 Electronic spatial extent (au): = 1049.5479 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1412 Y= 1.1544 Z= 1.3321 Tot= 2.0998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4094 YY= -54.9068 ZZ= -52.8097 XY= 0.5539 XZ= 0.5089 YZ= -1.8270 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2993 YY= -3.1982 ZZ= -1.1011 XY= 0.5539 XZ= 0.5089 YZ= -1.8270 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.2547 YYY= -0.0691 ZZZ= -0.4798 XYY= -0.2265 XXY= -4.0881 XXZ= -6.4783 XZZ= 2.4930 YZZ= 0.8910 YYZ= 2.3222 XYZ= -1.2345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.8552 YYYY= -461.4253 ZZZZ= -183.8151 XXXY= -29.1664 XXXZ= -22.8456 YYYX= 2.5323 YYYZ= -0.6361 ZZZX= -6.6166 ZZZY= 2.2237 XXYY= -211.4060 XXZZ= -158.1818 YYZZ= -110.8181 XXYZ= 2.3843 YYXZ= 4.6592 ZZXY= -4.5795 N-N= 4.137856696968D+02 E-N=-1.642988921374D+03 KE= 3.489071202359D+02 Exact polarizability: 120.024 1.173 113.887 -0.168 -0.777 108.306 Approx polarizability: 119.514 0.225 117.313 -1.300 0.794 120.000 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 --- -10.9844 -0.0012 -0.0009 0.0006 6.4001 19.6207 Low frequencies --- 130.7294 148.8428 232.3629 Diagonal vibrational polarizability: 13.0952245 64.8536929 18.7713784 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 -- 130.7245 148.8407 232.3628 Red. masses -- 2.8079 3.1069 1.0598 Frc consts -- 0.0283 0.0406 0.0337 IR Inten -- 2.3960 3.1909 0.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.04 0.09 -0.04 0.03 -0.02 0.02 0.02 2 6 0.01 -0.01 -0.11 0.05 -0.05 -0.17 -0.01 -0.00 0.02 3 6 -0.06 -0.01 -0.04 0.04 -0.08 0.01 -0.00 -0.00 -0.00 4 6 -0.02 -0.07 -0.15 0.01 0.00 0.11 0.00 -0.01 -0.02 5 6 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 6 6 -0.08 -0.02 0.08 -0.01 -0.03 0.14 0.00 -0.00 -0.01 7 1 -0.05 0.02 0.25 0.01 -0.01 0.27 -0.00 -0.00 -0.04 8 1 -0.25 -0.04 0.06 -0.15 -0.07 0.13 0.03 -0.01 -0.01 9 8 0.17 0.06 0.02 -0.17 0.18 -0.11 0.03 -0.02 -0.00 10 1 0.17 0.15 0.14 -0.18 0.16 -0.19 0.02 0.01 0.00 11 1 -0.08 -0.03 0.04 0.08 -0.11 -0.13 -0.00 0.00 -0.00 12 1 -0.06 -0.22 -0.13 0.04 0.13 0.10 0.01 -0.04 -0.01 13 1 0.02 -0.06 -0.29 -0.02 -0.01 0.23 0.01 -0.01 -0.04 14 1 -0.24 -0.03 -0.08 0.06 -0.22 0.04 -0.01 0.00 -0.00 15 6 -0.05 0.09 0.20 0.03 -0.01 0.02 -0.01 0.02 -0.00 16 1 -0.12 0.13 0.31 0.06 -0.12 -0.10 0.02 -0.37 -0.40 17 1 -0.16 0.11 0.26 0.02 -0.04 0.22 0.08 -0.09 0.54 18 1 0.15 0.14 0.25 0.01 0.19 -0.03 -0.14 0.57 -0.16 19 1 -0.02 0.05 -0.13 -0.11 0.10 -0.26 -0.00 -0.04 0.04 20 1 0.05 -0.03 -0.16 0.16 -0.15 -0.36 -0.02 0.01 0.05 21 1 0.10 -0.13 -0.01 0.24 -0.05 0.07 -0.02 0.06 0.01 22 1 0.02 -0.04 -0.10 0.04 -0.04 0.04 -0.02 0.01 0.06 4 5 6 A A A Frequencies -- 249.8784 267.1956 306.2518 Red. masses -- 1.3682 1.5273 2.1823 Frc consts -- 0.0503 0.0642 0.1206 IR Inten -- 73.7216 112.0527 1.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.09 -0.01 0.08 0.08 -0.07 0.03 0.04 2 6 0.03 -0.02 0.07 -0.02 0.01 -0.08 -0.02 -0.13 -0.01 3 6 -0.00 -0.01 0.04 0.01 -0.00 -0.04 0.02 -0.13 0.02 4 6 -0.01 -0.04 0.02 0.00 0.02 -0.01 0.04 -0.07 0.07 5 6 -0.00 0.00 0.03 0.00 -0.01 -0.01 0.04 0.01 -0.01 6 6 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.05 7 1 0.01 -0.02 0.02 -0.00 -0.01 -0.06 -0.01 0.05 -0.14 8 1 -0.04 0.07 -0.03 0.07 -0.07 0.00 0.10 0.02 -0.03 9 8 0.01 0.04 0.02 0.00 -0.12 0.03 0.04 0.01 -0.02 10 1 -0.18 0.75 -0.29 -0.21 0.68 -0.36 0.08 -0.12 0.05 11 1 0.01 0.01 0.03 -0.01 0.03 0.03 0.10 0.05 -0.02 12 1 -0.01 -0.11 0.03 -0.00 0.04 -0.02 0.09 -0.01 0.07 13 1 0.03 -0.04 -0.05 -0.02 0.01 0.02 0.10 -0.09 0.15 14 1 0.03 0.03 0.04 -0.01 -0.04 -0.03 0.03 -0.19 0.04 15 6 -0.02 0.04 -0.05 0.03 -0.01 0.04 -0.07 0.19 -0.05 16 1 0.05 0.06 -0.11 -0.02 0.02 0.11 0.16 0.46 -0.04 17 1 -0.05 0.05 -0.07 0.01 -0.00 0.02 -0.40 0.28 -0.15 18 1 -0.10 0.05 -0.08 0.10 -0.04 0.07 -0.06 0.21 -0.05 19 1 0.16 -0.05 0.12 -0.16 0.04 -0.12 -0.09 -0.14 -0.03 20 1 -0.04 0.01 0.17 0.04 -0.03 -0.17 -0.06 -0.19 -0.04 21 1 -0.07 -0.24 -0.08 0.06 0.30 0.06 -0.03 0.19 0.02 22 1 0.07 -0.05 -0.25 -0.07 0.06 0.29 -0.19 0.03 0.18 7 8 9 A A A Frequencies -- 364.5462 374.8229 438.7133 Red. masses -- 2.8215 2.4861 1.6971 Frc consts -- 0.2209 0.2058 0.1925 IR Inten -- 5.0533 0.6111 1.7334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.05 0.07 -0.03 0.05 -0.04 -0.05 -0.00 2 6 -0.07 0.06 -0.03 0.05 -0.09 -0.01 -0.01 -0.07 0.05 3 6 -0.11 0.05 0.09 -0.08 -0.05 -0.11 0.03 -0.02 -0.15 4 6 -0.01 0.13 0.09 -0.08 0.04 -0.05 -0.01 0.12 0.00 5 6 0.05 -0.06 -0.07 -0.05 0.05 0.06 0.00 -0.00 -0.03 6 6 0.05 -0.09 0.00 0.19 -0.00 -0.05 -0.04 -0.01 0.04 7 1 0.03 -0.04 -0.06 0.16 -0.20 -0.41 -0.03 0.07 0.16 8 1 0.11 -0.14 0.02 0.56 0.15 -0.04 -0.18 -0.06 0.03 9 8 0.19 0.02 -0.07 -0.02 0.12 0.06 0.02 -0.02 -0.02 10 1 0.16 0.20 0.02 -0.01 0.11 0.12 -0.00 0.05 -0.05 11 1 -0.01 -0.13 -0.07 -0.14 -0.02 0.08 -0.03 -0.02 -0.02 12 1 0.21 0.39 0.11 -0.17 0.10 -0.08 0.02 0.52 -0.06 13 1 -0.19 0.11 0.38 0.01 0.01 0.02 -0.12 0.07 0.38 14 1 -0.07 0.00 0.10 -0.14 -0.07 -0.12 0.02 -0.02 -0.15 15 6 -0.13 -0.04 -0.04 -0.09 -0.06 0.03 0.06 0.03 0.02 16 1 -0.09 -0.06 -0.11 -0.17 -0.08 0.09 -0.02 0.05 0.11 17 1 -0.04 -0.04 -0.11 -0.08 -0.06 0.07 -0.03 0.04 0.12 18 1 -0.29 -0.10 -0.07 0.03 -0.04 0.05 0.26 0.10 0.06 19 1 -0.18 0.22 -0.10 0.06 -0.21 0.03 0.12 -0.35 0.17 20 1 0.08 0.03 -0.19 0.09 0.04 0.08 -0.10 0.09 0.29 21 1 -0.02 -0.13 0.05 0.07 0.09 0.03 -0.06 -0.11 0.00 22 1 0.06 -0.10 0.01 -0.03 -0.02 0.12 -0.04 -0.04 -0.06 10 11 12 A A A Frequencies -- 483.5507 497.4077 685.9568 Red. masses -- 2.9228 2.4311 2.7406 Frc consts -- 0.4027 0.3544 0.7598 IR Inten -- 4.6381 9.2053 8.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 -0.00 0.10 0.15 -0.08 -0.02 -0.01 -0.08 2 6 -0.08 0.06 -0.01 0.13 -0.02 0.01 -0.04 0.05 -0.04 3 6 0.12 0.05 -0.01 -0.00 -0.04 0.05 -0.03 0.05 -0.06 4 6 -0.06 -0.04 0.05 -0.10 -0.05 0.08 0.14 0.03 -0.01 5 6 -0.08 -0.12 0.06 -0.12 -0.03 -0.05 0.18 -0.10 0.12 6 6 -0.06 -0.14 -0.11 -0.10 -0.03 -0.08 -0.04 -0.14 -0.07 7 1 -0.10 -0.26 -0.44 -0.03 -0.14 0.15 -0.03 0.02 0.12 8 1 0.28 0.03 -0.10 -0.27 -0.02 -0.11 -0.26 -0.05 -0.12 9 8 0.04 0.13 0.02 0.08 0.03 -0.02 -0.07 0.08 0.08 10 1 0.07 0.11 0.23 0.10 0.09 0.19 -0.05 -0.08 -0.09 11 1 -0.06 -0.12 0.04 -0.10 0.04 -0.02 0.22 -0.11 0.10 12 1 -0.08 -0.00 0.04 0.01 0.12 0.08 0.07 0.00 -0.03 13 1 -0.20 -0.02 0.04 -0.19 -0.07 0.24 0.12 0.04 -0.05 14 1 0.21 0.06 0.01 0.01 -0.11 0.06 -0.11 0.04 -0.07 15 6 0.20 0.05 0.01 -0.02 -0.05 0.01 -0.09 -0.01 0.00 16 1 0.15 0.05 0.06 -0.04 -0.08 0.00 -0.10 -0.01 -0.00 17 1 0.18 0.05 0.06 0.05 -0.06 -0.02 -0.09 -0.01 -0.01 18 1 0.30 0.08 0.03 -0.06 -0.10 0.01 -0.10 -0.01 -0.00 19 1 -0.19 0.10 -0.06 0.34 -0.10 0.09 0.21 -0.11 0.07 20 1 -0.07 -0.05 -0.12 -0.04 0.02 0.20 -0.15 0.21 0.20 21 1 -0.20 -0.01 -0.03 0.17 0.47 -0.11 0.03 0.46 -0.14 22 1 0.04 -0.07 0.04 0.02 0.11 0.26 0.01 -0.11 0.43 13 14 15 A A A Frequencies -- 761.6121 814.0633 857.5240 Red. masses -- 2.7429 2.3202 2.1039 Frc consts -- 0.9374 0.9059 0.9115 IR Inten -- 1.0953 10.5491 7.4081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 0.02 0.06 0.02 0.07 0.00 -0.13 0.09 2 6 0.04 -0.16 -0.00 0.03 0.08 0.08 0.06 0.03 0.00 3 6 -0.00 0.04 0.13 0.03 -0.09 -0.03 -0.01 0.04 -0.09 4 6 0.02 0.18 -0.08 0.12 -0.04 -0.08 -0.04 -0.03 0.15 5 6 -0.07 0.12 -0.08 -0.05 0.07 -0.10 0.02 0.12 0.01 6 6 -0.02 -0.07 -0.07 -0.10 -0.07 -0.08 -0.08 -0.00 -0.09 7 1 -0.00 0.01 0.12 -0.07 -0.18 -0.06 -0.10 0.13 -0.06 8 1 -0.24 -0.15 -0.09 -0.05 -0.19 -0.04 -0.13 -0.05 -0.08 9 8 -0.02 0.01 0.06 -0.04 0.04 0.11 0.03 -0.02 -0.05 10 1 -0.02 0.02 0.09 -0.05 0.01 0.08 0.03 -0.02 -0.02 11 1 -0.22 0.10 0.03 -0.04 0.23 0.02 0.21 0.27 -0.03 12 1 0.07 -0.09 -0.03 0.25 0.29 -0.10 -0.18 -0.31 0.16 13 1 0.12 0.20 -0.30 0.19 -0.12 0.30 0.16 -0.00 -0.14 14 1 -0.07 0.01 0.12 -0.03 0.08 -0.08 0.23 -0.04 -0.01 15 6 0.08 0.03 0.02 -0.05 -0.04 0.00 -0.05 0.01 -0.04 16 1 0.22 0.02 -0.13 0.05 0.06 -0.01 -0.36 -0.08 0.18 17 1 0.20 0.03 -0.13 -0.25 -0.00 0.05 0.00 -0.04 0.15 18 1 -0.18 -0.05 -0.04 -0.01 0.07 -0.01 0.31 0.01 0.05 19 1 0.04 0.00 -0.05 -0.22 0.22 -0.03 -0.01 -0.01 -0.00 20 1 0.12 -0.20 -0.10 0.19 -0.04 -0.17 0.27 0.21 -0.02 21 1 0.04 0.23 -0.02 -0.11 -0.21 0.06 -0.02 -0.03 0.06 22 1 -0.21 -0.18 0.37 0.33 0.00 -0.14 0.08 -0.16 0.19 16 17 18 A A A Frequencies -- 863.4031 878.4097 947.9922 Red. masses -- 1.6226 1.6584 2.0921 Frc consts -- 0.7127 0.7539 1.1078 IR Inten -- 1.3957 4.8894 46.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.05 -0.04 -0.04 0.01 0.01 -0.04 -0.02 2 6 -0.09 0.00 0.08 0.10 -0.06 0.07 0.04 0.04 0.06 3 6 0.00 -0.04 -0.01 -0.01 0.06 -0.01 0.06 -0.06 0.02 4 6 -0.07 0.02 0.02 -0.05 -0.09 -0.06 0.00 0.09 -0.06 5 6 0.01 0.00 -0.00 0.07 -0.06 0.03 -0.03 0.00 0.16 6 6 0.15 -0.03 -0.05 -0.01 0.08 -0.04 -0.08 0.03 0.02 7 1 0.24 0.05 0.50 -0.01 0.20 0.04 -0.10 -0.03 -0.15 8 1 -0.39 -0.10 -0.11 -0.14 0.18 -0.09 0.03 0.37 -0.05 9 8 0.00 0.02 0.01 -0.01 0.02 0.01 0.03 -0.04 -0.12 10 1 0.00 0.02 0.04 -0.02 -0.05 -0.10 0.03 -0.01 -0.06 11 1 -0.07 -0.06 0.01 0.11 -0.02 0.04 -0.08 -0.10 0.10 12 1 -0.15 -0.08 0.02 -0.05 0.29 -0.11 -0.20 0.09 -0.11 13 1 0.02 0.02 -0.07 -0.24 -0.12 0.29 0.06 0.09 -0.06 14 1 0.17 0.06 0.00 -0.13 0.26 -0.08 0.10 0.11 -0.01 15 6 0.01 -0.02 -0.02 -0.01 0.03 0.00 -0.03 -0.10 0.02 16 1 -0.02 0.06 0.08 -0.13 -0.11 -0.01 0.28 0.19 -0.03 17 1 -0.19 -0.00 0.11 0.23 -0.01 -0.03 -0.52 -0.00 0.06 18 1 0.23 0.10 0.01 -0.07 -0.08 0.01 -0.01 0.17 -0.03 19 1 -0.32 0.14 -0.02 -0.14 0.24 -0.09 0.02 0.26 -0.01 20 1 0.02 -0.14 -0.15 0.32 -0.21 -0.27 0.13 -0.06 -0.11 21 1 -0.23 0.13 -0.13 -0.15 0.09 -0.04 0.01 0.16 -0.05 22 1 0.07 0.02 -0.00 -0.18 -0.02 0.07 0.06 -0.09 0.21 19 20 21 A A A Frequencies -- 968.9779 982.9922 996.1732 Red. masses -- 2.1266 1.4865 2.0051 Frc consts -- 1.1764 0.8463 1.1724 IR Inten -- 4.0803 2.9051 51.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.01 -0.02 -0.07 -0.07 0.05 0.03 -0.05 2 6 -0.10 0.11 -0.02 -0.03 0.01 0.00 -0.07 -0.07 0.04 3 6 -0.11 -0.05 -0.00 -0.01 0.03 0.03 -0.02 0.04 -0.03 4 6 -0.05 -0.12 -0.01 0.06 -0.06 -0.01 0.10 -0.02 0.02 5 6 0.00 0.09 0.00 -0.06 0.01 -0.07 -0.08 0.09 0.13 6 6 0.04 0.03 -0.01 0.03 0.03 0.08 -0.02 -0.07 0.03 7 1 0.04 0.10 0.06 0.02 -0.05 -0.05 0.06 -0.43 0.08 8 1 -0.07 0.09 -0.04 0.12 0.13 0.07 0.03 0.11 -0.01 9 8 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.02 -0.04 -0.10 10 1 0.00 -0.04 -0.08 -0.01 0.03 0.06 0.03 0.02 0.02 11 1 0.07 0.17 0.00 -0.14 -0.07 -0.06 -0.01 0.10 0.07 12 1 -0.10 0.16 -0.06 0.31 0.05 0.03 0.00 0.07 -0.02 13 1 0.00 -0.19 0.29 0.05 -0.08 0.15 0.37 -0.09 0.17 14 1 -0.36 -0.00 -0.07 0.25 0.25 0.03 -0.16 0.17 -0.09 15 6 0.14 0.00 0.03 -0.02 -0.01 -0.07 -0.01 0.09 -0.01 16 1 0.40 0.09 -0.16 -0.24 0.01 0.17 -0.25 -0.17 -0.00 17 1 0.07 0.05 -0.13 -0.13 -0.03 0.18 0.42 0.01 -0.06 18 1 -0.11 0.03 -0.05 0.37 0.09 0.02 -0.07 -0.15 0.03 19 1 0.09 0.05 0.05 0.22 0.25 0.01 -0.22 -0.02 -0.02 20 1 -0.09 0.28 0.12 -0.08 -0.02 0.01 -0.12 -0.25 -0.08 21 1 0.17 0.15 -0.00 0.21 0.22 -0.06 -0.03 0.06 -0.07 22 1 0.12 -0.17 0.29 -0.28 -0.08 0.22 0.10 0.01 0.01 22 23 24 A A A Frequencies -- 1035.3508 1066.8567 1099.2609 Red. masses -- 1.6545 1.6605 2.7388 Frc consts -- 1.0449 1.1135 1.9499 IR Inten -- 25.1930 2.0410 7.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.02 0.13 -0.04 0.05 -0.03 -0.08 0.02 2 6 -0.08 -0.08 0.02 -0.08 -0.03 0.01 -0.05 0.04 -0.06 3 6 0.01 0.02 0.05 0.00 0.00 0.01 0.29 0.07 -0.02 4 6 -0.09 0.01 -0.03 0.05 0.02 -0.01 -0.02 -0.08 -0.02 5 6 0.11 0.04 -0.02 -0.04 -0.10 -0.01 -0.06 0.07 -0.02 6 6 -0.08 -0.02 0.00 -0.04 0.12 -0.05 0.08 0.01 -0.01 7 1 -0.10 -0.06 -0.18 -0.06 0.23 -0.07 0.08 0.12 0.12 8 1 0.15 -0.11 0.05 -0.13 0.47 -0.15 -0.08 -0.06 -0.01 9 8 0.01 0.01 0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.01 10 1 -0.00 -0.14 -0.29 -0.01 0.06 0.11 0.00 0.07 0.14 11 1 0.24 0.22 0.02 -0.15 -0.19 -0.00 0.02 0.13 -0.03 12 1 -0.17 0.08 -0.06 0.31 -0.07 0.07 -0.19 0.18 -0.11 13 1 -0.28 0.05 -0.05 -0.11 0.05 -0.08 -0.19 -0.07 0.09 14 1 0.12 0.19 0.03 0.07 -0.17 0.06 0.32 0.12 -0.03 15 6 -0.00 -0.01 -0.03 -0.01 0.03 -0.01 -0.14 -0.00 0.10 16 1 -0.07 0.02 0.06 -0.11 -0.05 0.02 -0.05 -0.09 -0.07 17 1 -0.05 -0.01 0.08 0.11 0.00 0.00 -0.05 0.01 -0.10 18 1 0.15 0.04 0.01 0.02 -0.05 0.02 -0.52 -0.13 0.03 19 1 -0.00 0.05 0.01 -0.26 -0.25 0.02 0.04 -0.18 0.02 20 1 -0.32 -0.36 -0.01 -0.06 0.01 0.03 -0.31 -0.08 0.08 21 1 0.37 -0.06 0.06 0.07 -0.00 0.03 0.04 0.03 0.01 22 1 0.23 -0.01 0.03 0.41 -0.11 0.14 0.07 -0.13 0.15 25 26 27 A A A Frequencies -- 1121.0859 1132.5348 1160.6107 Red. masses -- 1.5693 1.1299 2.1886 Frc consts -- 1.1621 0.8538 1.7369 IR Inten -- 4.4357 16.5206 18.1284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.01 0.01 0.01 0.02 -0.01 0.02 0.12 2 6 -0.04 -0.08 -0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.11 3 6 -0.02 0.13 -0.05 -0.02 0.01 -0.02 -0.03 0.05 0.12 4 6 0.06 -0.02 0.06 0.03 0.02 0.04 0.03 -0.04 -0.09 5 6 -0.03 -0.04 -0.02 -0.02 -0.05 0.00 -0.04 0.01 0.16 6 6 -0.02 0.04 -0.02 0.01 0.02 -0.05 0.04 0.00 -0.13 7 1 0.07 -0.34 0.09 -0.07 0.42 -0.08 0.09 0.06 0.20 8 1 -0.01 0.05 -0.02 -0.01 -0.25 0.02 -0.20 -0.22 -0.10 9 8 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.06 10 1 0.00 0.09 0.19 -0.00 0.19 0.39 0.01 -0.03 -0.07 11 1 0.32 0.22 -0.09 -0.02 -0.14 -0.06 -0.15 0.15 0.34 12 1 0.07 -0.07 0.07 -0.25 -0.02 -0.03 0.23 0.15 -0.06 13 1 -0.24 0.06 -0.09 0.32 -0.04 0.04 -0.14 -0.06 0.16 14 1 -0.08 0.28 -0.10 -0.14 0.30 -0.11 0.10 0.05 0.14 15 6 0.01 -0.07 0.03 0.01 -0.00 0.00 0.00 -0.02 -0.06 16 1 0.28 0.14 -0.04 0.04 0.01 -0.02 -0.08 0.06 0.11 17 1 -0.30 0.01 -0.03 -0.02 0.00 -0.01 -0.10 -0.03 0.13 18 1 -0.09 0.15 -0.04 -0.01 0.02 -0.01 0.26 0.08 -0.01 19 1 -0.14 -0.14 -0.01 0.14 0.17 -0.00 0.22 -0.14 -0.00 20 1 0.19 0.14 -0.02 -0.16 -0.20 -0.01 -0.11 0.12 0.13 21 1 0.07 -0.02 0.01 0.29 -0.11 0.10 0.09 -0.27 0.18 22 1 -0.31 0.09 -0.10 0.04 0.02 -0.04 -0.11 0.10 -0.20 28 29 30 A A A Frequencies -- 1226.0152 1236.4313 1275.7097 Red. masses -- 1.3762 1.2963 1.2729 Frc consts -- 1.2188 1.1676 1.2206 IR Inten -- 19.4808 27.5740 21.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.00 -0.00 0.09 2 6 -0.05 0.04 0.04 0.06 -0.01 -0.05 -0.01 0.01 -0.06 3 6 0.02 -0.11 0.03 -0.03 0.03 0.07 0.02 -0.03 0.04 4 6 0.03 0.04 -0.06 0.01 -0.01 -0.03 0.00 0.02 0.02 5 6 0.01 -0.03 0.02 0.01 0.04 -0.01 0.01 -0.04 -0.06 6 6 -0.01 0.04 -0.02 0.02 -0.03 0.05 -0.01 0.01 -0.03 7 1 0.05 -0.18 0.07 0.00 0.05 0.01 0.09 -0.38 0.11 8 1 0.03 -0.10 0.02 0.03 0.14 0.01 -0.17 0.48 -0.17 9 8 -0.02 -0.01 -0.02 -0.02 -0.03 -0.01 0.01 0.01 0.03 10 1 -0.00 0.19 0.42 -0.01 0.19 0.43 -0.00 -0.07 -0.17 11 1 0.37 0.20 -0.07 0.33 0.06 -0.23 0.06 -0.14 -0.18 12 1 -0.18 0.10 -0.12 -0.08 0.09 -0.06 -0.40 0.07 -0.09 13 1 -0.24 0.09 -0.11 -0.15 0.01 -0.00 0.26 -0.02 0.01 14 1 0.05 -0.31 0.08 -0.20 0.00 0.03 -0.06 0.19 -0.03 15 6 -0.01 0.06 -0.02 0.01 -0.03 -0.05 -0.01 0.01 -0.01 16 1 -0.16 -0.09 0.00 -0.03 0.06 0.07 -0.05 -0.01 0.02 17 1 0.19 0.00 0.02 -0.09 -0.03 0.09 0.03 -0.01 0.04 18 1 0.05 -0.12 0.03 0.19 0.07 -0.02 0.04 -0.02 0.01 19 1 0.07 0.22 0.03 -0.00 -0.18 -0.02 0.25 0.09 -0.00 20 1 0.10 0.15 0.01 -0.14 -0.14 0.02 -0.14 0.01 0.06 21 1 0.19 0.01 0.03 -0.40 0.06 -0.09 -0.09 -0.12 0.09 22 1 -0.27 0.03 -0.02 0.40 -0.09 0.10 -0.10 0.05 -0.07 31 32 33 A A A Frequencies -- 1291.4016 1324.4365 1342.5393 Red. masses -- 1.2342 1.3202 1.2912 Frc consts -- 1.2127 1.3644 1.3712 IR Inten -- 2.3964 8.0732 0.6154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 -0.01 0.04 0.02 -0.02 0.03 -0.01 2 6 0.03 0.02 0.01 -0.01 -0.05 -0.02 -0.06 -0.08 -0.03 3 6 -0.01 -0.03 -0.09 -0.09 -0.00 -0.04 0.01 -0.07 0.02 4 6 0.01 0.02 0.03 -0.06 -0.00 -0.05 0.07 -0.00 0.04 5 6 -0.03 -0.01 0.01 0.03 0.03 0.02 -0.01 0.01 -0.01 6 6 0.03 0.01 -0.02 -0.00 -0.04 -0.00 -0.00 0.02 0.01 7 1 0.08 -0.11 0.12 -0.01 0.01 0.02 -0.00 0.02 0.01 8 1 -0.07 0.11 -0.05 -0.03 0.17 -0.06 0.08 -0.15 0.07 9 8 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.03 -0.05 -0.00 0.08 0.19 0.00 -0.02 -0.05 11 1 0.06 0.17 0.08 0.21 -0.07 -0.18 -0.20 -0.03 0.10 12 1 0.37 -0.16 0.15 0.24 0.01 0.03 -0.16 -0.01 -0.02 13 1 -0.32 0.11 -0.16 0.16 -0.06 0.09 -0.34 0.09 -0.11 14 1 -0.18 -0.03 -0.13 0.73 0.10 0.11 0.03 0.43 -0.10 15 6 0.00 0.00 0.01 0.01 0.01 0.07 -0.01 0.03 0.00 16 1 0.02 -0.04 -0.05 0.15 -0.02 -0.10 -0.02 -0.04 -0.04 17 1 0.00 0.02 -0.07 0.09 0.03 -0.13 0.08 0.00 0.01 18 1 -0.03 -0.00 0.00 -0.13 0.00 0.02 0.01 -0.07 0.03 19 1 0.32 0.36 -0.00 0.18 0.15 -0.02 0.27 0.15 -0.01 20 1 -0.30 -0.36 -0.02 0.06 0.07 0.01 0.33 0.35 -0.00 21 1 0.00 -0.09 0.07 -0.04 -0.06 0.03 -0.19 0.05 -0.06 22 1 0.15 -0.05 0.06 0.12 0.02 -0.03 0.38 -0.05 0.04 34 35 36 A A A Frequencies -- 1357.1844 1375.2440 1377.6900 Red. masses -- 1.3769 1.3934 1.5314 Frc consts -- 1.4942 1.5527 1.7126 IR Inten -- 10.8462 2.8102 5.1454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.02 -0.01 -0.01 -0.01 0.13 0.02 0.03 2 6 -0.01 -0.03 0.04 0.03 0.07 -0.02 -0.06 -0.03 -0.00 3 6 0.03 0.01 0.00 0.03 -0.13 0.03 0.05 0.00 -0.01 4 6 0.01 -0.03 0.01 -0.07 0.05 -0.01 -0.01 -0.02 0.01 5 6 0.01 0.10 0.03 0.03 0.00 0.01 0.01 0.06 -0.00 6 6 0.02 -0.07 -0.02 0.00 -0.04 0.01 -0.01 -0.13 0.03 7 1 0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.16 0.48 -0.18 8 1 -0.16 0.22 -0.13 -0.04 0.15 -0.05 -0.03 0.29 -0.08 9 8 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 10 1 -0.00 0.00 0.00 -0.00 0.06 0.13 -0.00 0.03 0.07 11 1 -0.01 -0.43 -0.36 0.08 0.12 0.06 -0.06 0.03 0.03 12 1 0.05 0.05 0.01 0.33 -0.18 0.13 0.10 0.02 0.03 13 1 -0.25 0.03 -0.06 -0.02 0.03 0.01 -0.12 0.02 -0.06 14 1 -0.20 -0.10 -0.02 -0.10 0.65 -0.17 -0.20 -0.09 -0.05 15 6 -0.00 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 0.00 -0.01 16 1 -0.03 0.01 0.02 -0.01 -0.06 -0.07 -0.04 -0.02 0.00 17 1 -0.03 -0.01 0.03 0.05 0.00 0.06 -0.01 0.00 0.01 18 1 0.03 0.01 -0.01 0.03 -0.15 0.04 0.01 -0.01 0.00 19 1 -0.10 0.04 -0.01 -0.23 -0.35 0.02 0.22 0.24 0.00 20 1 0.20 0.15 -0.00 0.00 0.05 -0.01 0.00 0.07 0.02 21 1 0.54 -0.20 0.17 0.15 0.02 0.03 -0.37 0.01 -0.08 22 1 0.07 0.01 0.01 -0.16 0.03 -0.07 -0.42 0.16 -0.17 37 38 39 A A A Frequencies -- 1391.1332 1398.5929 1407.1464 Red. masses -- 1.4732 1.3658 1.3222 Frc consts -- 1.6798 1.5740 1.5425 IR Inten -- 4.5181 8.3290 1.3362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.06 0.03 -0.02 0.03 -0.02 0.01 2 6 0.05 0.02 0.01 -0.03 -0.04 0.01 0.04 0.04 -0.00 3 6 -0.09 -0.01 -0.00 0.06 0.03 0.01 -0.04 -0.03 -0.01 4 6 0.10 -0.01 0.02 -0.05 0.01 -0.01 0.07 -0.01 0.01 5 6 -0.03 -0.03 -0.06 0.00 -0.06 -0.04 -0.05 0.03 0.02 6 6 0.05 -0.08 0.04 0.03 -0.03 0.03 0.01 -0.00 -0.01 7 1 -0.03 0.23 -0.09 0.02 0.05 0.03 -0.04 0.09 -0.09 8 1 -0.13 0.34 -0.10 -0.01 0.22 -0.04 -0.07 -0.10 0.00 9 8 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 10 1 -0.00 -0.01 -0.03 -0.00 0.02 0.05 0.00 -0.07 -0.15 11 1 -0.11 0.39 0.33 0.04 0.41 0.29 0.03 -0.16 -0.19 12 1 -0.37 0.08 -0.11 0.05 0.00 0.02 -0.15 0.00 -0.04 13 1 -0.21 0.05 -0.08 0.27 -0.05 0.05 -0.26 0.05 -0.04 14 1 0.30 0.01 0.08 -0.16 -0.12 -0.00 0.16 0.08 0.01 15 6 0.05 0.01 0.01 -0.09 -0.03 0.00 -0.10 -0.01 0.03 16 1 -0.09 -0.08 0.05 0.26 0.21 -0.11 0.35 0.17 -0.23 17 1 -0.12 0.04 -0.00 0.33 -0.09 -0.05 0.43 -0.08 -0.14 18 1 -0.16 -0.03 -0.03 0.34 0.14 0.07 0.41 0.12 0.12 19 1 -0.20 -0.08 -0.03 0.05 0.10 -0.01 -0.13 -0.09 -0.01 20 1 -0.06 -0.05 0.04 0.19 0.17 0.00 -0.17 -0.13 0.03 21 1 0.22 -0.05 0.06 0.19 -0.06 0.05 -0.06 0.05 -0.03 22 1 -0.01 0.02 -0.02 0.19 -0.03 0.05 -0.17 0.03 -0.05 40 41 42 A A A Frequencies -- 1422.5571 1470.6717 1479.0311 Red. masses -- 1.5087 1.0903 1.0980 Frc consts -- 1.7989 1.3894 1.4152 IR Inten -- 14.4862 5.9428 3.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 2 6 -0.02 -0.02 -0.00 0.02 -0.00 -0.01 -0.03 0.04 0.02 3 6 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.00 4 6 0.00 0.03 -0.02 -0.02 -0.05 0.05 0.02 0.01 -0.00 5 6 -0.17 -0.06 0.04 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 6 6 0.05 -0.01 0.02 -0.02 -0.00 -0.02 -0.04 -0.03 -0.04 7 1 -0.04 0.30 -0.13 0.02 0.08 0.25 0.04 0.21 0.48 8 1 -0.10 -0.09 0.02 0.26 0.03 0.02 0.49 0.16 0.01 9 8 0.04 0.02 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 10 1 0.01 -0.20 -0.42 0.00 -0.01 -0.02 0.00 -0.04 -0.06 11 1 0.58 0.19 -0.34 -0.01 -0.01 0.01 0.03 -0.00 -0.05 12 1 0.09 0.04 -0.01 0.15 0.60 -0.03 -0.07 -0.08 -0.01 13 1 0.16 0.01 -0.03 0.17 0.06 -0.59 -0.05 0.00 0.08 14 1 -0.04 0.04 -0.00 0.01 0.06 -0.01 0.03 -0.02 0.01 15 6 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 16 1 -0.08 -0.04 0.04 0.06 -0.00 -0.06 -0.02 0.05 0.07 17 1 -0.08 0.01 0.09 -0.01 -0.01 0.07 0.06 -0.01 -0.04 18 1 -0.08 -0.09 -0.01 0.03 -0.10 0.03 -0.03 0.09 -0.03 19 1 0.03 0.01 0.00 -0.14 0.06 -0.06 0.27 -0.31 0.18 20 1 0.11 0.10 -0.01 -0.08 0.05 0.12 0.18 -0.19 -0.37 21 1 0.01 0.07 -0.02 -0.01 -0.05 -0.00 0.05 -0.02 0.01 22 1 0.10 -0.00 -0.03 -0.02 -0.01 0.05 -0.03 0.01 0.01 43 44 45 A A A Frequencies -- 1482.6357 1487.7900 1489.8224 Red. masses -- 1.0853 1.0444 1.0640 Frc consts -- 1.4057 1.3620 1.3915 IR Inten -- 10.5336 11.9940 6.1443 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.05 0.01 0.00 -0.00 0.01 0.01 -0.01 2 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.01 4 6 0.01 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 5 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.02 0.08 0.15 -0.00 -0.02 -0.05 0.00 0.02 0.01 8 1 0.17 0.01 0.01 -0.05 -0.02 -0.00 0.01 -0.02 0.01 9 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.02 -0.04 -0.00 0.01 0.01 0.00 -0.01 -0.01 11 1 0.04 0.02 -0.03 -0.02 -0.01 0.00 0.04 0.01 -0.02 12 1 -0.06 -0.20 0.01 0.02 -0.02 0.01 0.04 0.04 0.01 13 1 -0.04 -0.02 0.19 -0.03 0.00 -0.01 -0.00 0.02 -0.07 14 1 0.00 0.01 -0.00 0.06 0.01 -0.02 -0.02 0.11 -0.03 15 6 -0.00 0.01 -0.00 -0.01 -0.01 -0.05 0.01 -0.04 0.01 16 1 0.05 -0.07 -0.12 0.15 0.52 0.30 -0.26 0.11 0.39 17 1 -0.09 0.02 0.07 0.30 -0.17 0.56 0.26 -0.01 -0.37 18 1 0.06 -0.16 0.05 -0.36 -0.17 -0.08 -0.19 0.61 -0.18 19 1 -0.16 0.12 -0.09 0.02 0.01 0.00 -0.11 0.06 -0.06 20 1 -0.09 0.10 0.17 -0.02 -0.03 -0.02 -0.05 0.09 0.12 21 1 -0.16 -0.56 0.02 -0.03 -0.06 0.00 -0.05 -0.14 0.00 22 1 -0.15 -0.06 0.56 -0.03 -0.00 0.06 -0.06 -0.01 0.14 46 47 48 A A A Frequencies -- 1492.8626 2983.4377 2985.6734 Red. masses -- 1.0954 1.0680 1.0800 Frc consts -- 1.4383 5.6011 5.6723 IR Inten -- 7.0247 39.1421 46.9115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 6 0.04 -0.04 -0.01 0.03 -0.03 -0.05 0.00 -0.00 -0.01 3 6 0.01 0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 4 6 0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 5 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.04 -0.05 6 6 -0.03 -0.02 -0.03 0.00 0.00 -0.00 0.01 0.01 0.01 7 1 0.02 0.11 0.33 -0.01 -0.00 0.00 -0.18 -0.03 0.04 8 1 0.34 0.09 0.01 0.00 -0.00 0.00 0.04 -0.05 -0.21 9 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.02 -0.02 -0.05 -0.05 0.05 -0.07 0.47 -0.47 0.62 12 1 -0.05 -0.23 0.01 -0.00 0.00 0.02 0.05 -0.04 -0.20 13 1 -0.06 -0.02 0.21 0.01 0.02 0.01 0.02 0.14 0.03 14 1 -0.02 -0.01 -0.01 0.06 -0.07 -0.28 -0.01 0.01 0.03 15 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.01 0.05 0.03 0.03 -0.03 0.03 0.00 -0.00 0.00 17 1 0.01 -0.01 0.06 0.01 0.05 0.01 0.00 -0.00 0.00 18 1 -0.04 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 19 1 -0.28 0.30 -0.18 -0.22 0.22 0.84 -0.03 0.03 0.10 20 1 -0.18 0.17 0.36 -0.15 0.15 -0.19 -0.02 0.02 -0.03 21 1 0.09 0.33 -0.02 0.02 -0.01 -0.08 -0.00 0.00 0.01 22 1 0.09 0.02 -0.33 -0.01 -0.07 -0.01 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3000.5653 3005.7530 3008.5095 Red. masses -- 1.0738 1.0576 1.0468 Frc consts -- 5.6961 5.6297 5.5822 IR Inten -- 23.3794 3.4535 110.6407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 2 6 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 3 6 0.01 -0.01 -0.06 -0.01 0.01 0.03 0.00 -0.00 -0.02 4 6 -0.01 -0.01 0.03 -0.01 -0.02 0.02 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 6 6 -0.01 -0.01 -0.02 -0.02 -0.01 -0.03 0.02 0.01 0.02 7 1 0.20 0.03 -0.05 0.34 0.06 -0.08 -0.33 -0.06 0.08 8 1 -0.05 0.07 0.27 -0.07 0.10 0.41 0.06 -0.09 -0.37 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.04 0.04 -0.05 0.04 -0.05 0.06 -0.09 0.10 -0.13 12 1 0.12 -0.08 -0.46 0.07 -0.05 -0.30 0.01 -0.01 -0.04 13 1 0.02 0.14 0.04 0.04 0.26 0.06 -0.00 -0.01 -0.00 14 1 -0.15 0.16 0.69 0.09 -0.09 -0.39 -0.04 0.05 0.21 15 6 -0.00 0.00 0.01 0.02 0.00 -0.02 0.04 0.01 -0.01 16 1 -0.01 0.01 -0.01 -0.14 0.14 -0.16 -0.24 0.24 -0.26 17 1 -0.00 -0.02 0.00 -0.04 -0.25 -0.05 -0.08 -0.42 -0.08 18 1 0.03 -0.03 -0.12 -0.10 0.09 0.40 -0.12 0.11 0.47 19 1 -0.04 0.04 0.15 0.01 -0.01 -0.05 -0.02 0.02 0.09 20 1 -0.12 0.12 -0.14 0.07 -0.07 0.08 -0.04 0.04 -0.04 21 1 0.01 -0.01 -0.05 -0.01 0.01 0.03 0.01 -0.01 -0.04 22 1 -0.01 -0.06 -0.01 -0.02 -0.10 -0.02 0.02 0.09 0.02 52 53 54 A A A Frequencies -- 3014.6845 3017.5378 3035.7138 Red. masses -- 1.0635 1.0675 1.0989 Frc consts -- 5.6945 5.7267 5.9666 IR Inten -- 101.3615 65.9464 63.1009 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.01 0.01 -0.04 0.00 -0.00 -0.01 2 6 0.01 -0.01 0.01 0.00 -0.00 0.02 -0.03 0.03 -0.06 3 6 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.01 4 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.01 0.01 5 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 6 6 -0.02 -0.00 0.00 0.00 0.01 0.03 -0.04 0.00 0.04 7 1 0.27 0.05 -0.06 -0.11 -0.02 0.03 0.44 0.08 -0.08 8 1 -0.01 0.00 0.01 0.06 -0.10 -0.38 0.05 -0.10 -0.38 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.09 -0.08 0.11 -0.14 0.13 -0.17 -0.01 0.01 -0.01 12 1 -0.09 0.06 0.36 0.11 -0.08 -0.45 0.02 -0.01 -0.06 13 1 -0.04 -0.25 -0.06 0.05 0.31 0.07 -0.01 -0.06 -0.01 14 1 -0.03 0.04 0.15 0.04 -0.05 -0.21 -0.03 0.03 0.13 15 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 16 1 -0.07 0.06 -0.07 0.08 -0.08 0.09 -0.02 0.02 -0.02 17 1 -0.02 -0.12 -0.02 0.02 0.13 0.02 -0.00 -0.02 -0.00 18 1 -0.03 0.02 0.11 0.03 -0.02 -0.10 0.02 -0.01 -0.06 19 1 0.00 0.00 0.02 0.03 -0.04 -0.12 -0.07 0.08 0.25 20 1 -0.17 0.17 -0.19 -0.09 0.09 -0.10 0.40 -0.39 0.44 21 1 -0.13 0.10 0.53 -0.11 0.09 0.48 -0.03 0.02 0.12 22 1 -0.08 -0.44 -0.10 -0.03 -0.20 -0.05 -0.00 -0.01 -0.00 55 56 57 A A A Frequencies -- 3038.8758 3048.1827 3053.6239 Red. masses -- 1.0917 1.1003 1.1039 Frc consts -- 5.9398 6.0237 6.0647 IR Inten -- 110.2322 29.8434 115.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.02 0.01 0.00 -0.06 -0.06 2 6 0.02 -0.02 0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.02 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 6 0.00 -0.01 -0.01 -0.00 -0.07 -0.05 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 -0.05 -0.00 0.04 0.01 0.00 -0.00 0.02 -0.00 -0.03 7 1 0.56 0.10 -0.11 -0.06 -0.01 0.01 -0.16 -0.03 0.03 8 1 0.04 -0.09 -0.33 -0.00 0.00 0.01 -0.04 0.07 0.29 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 0.02 -0.02 0.02 -0.02 0.01 -0.01 0.01 12 1 -0.03 0.02 0.11 -0.12 0.06 0.45 -0.02 0.01 0.08 13 1 0.03 0.16 0.03 0.13 0.79 0.15 0.01 0.08 0.01 14 1 0.01 -0.01 -0.05 -0.03 0.03 0.14 -0.01 0.01 0.06 15 6 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.01 16 1 0.01 -0.01 0.01 -0.04 0.04 -0.04 -0.03 0.03 -0.03 17 1 -0.00 -0.00 -0.00 -0.02 -0.09 -0.01 -0.01 -0.05 -0.01 18 1 -0.01 0.01 0.05 0.03 -0.03 -0.14 0.01 -0.01 -0.06 19 1 0.03 -0.03 -0.10 -0.01 0.01 0.02 -0.05 0.04 0.15 20 1 -0.26 0.25 -0.28 0.06 -0.06 0.06 0.06 -0.06 0.07 21 1 0.03 -0.03 -0.12 0.01 -0.01 -0.05 -0.14 0.09 0.60 22 1 0.09 0.49 0.10 -0.03 -0.18 -0.03 0.12 0.63 0.12 58 59 60 A A A Frequencies -- 3065.7514 3071.9878 3810.0980 Red. masses -- 1.1003 1.1017 1.0664 Frc consts -- 6.0930 6.1257 9.1209 IR Inten -- 115.5568 62.9926 44.7955 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.02 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.01 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.97 0.20 -0.14 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.02 0.01 0.09 -0.00 0.00 0.01 -0.00 0.00 -0.00 13 1 0.02 0.12 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 14 1 -0.04 0.04 0.19 0.00 -0.00 -0.01 0.00 -0.00 -0.00 15 6 -0.01 -0.03 -0.08 0.02 -0.08 0.03 -0.00 -0.00 0.00 16 1 0.24 -0.24 0.23 -0.43 0.39 -0.45 0.00 -0.00 0.00 17 1 0.09 0.49 0.07 0.13 0.64 0.12 0.00 0.00 -0.00 18 1 -0.18 0.14 0.67 0.02 -0.03 -0.04 0.00 -0.00 -0.00 19 1 -0.01 0.02 0.05 0.00 -0.00 -0.01 0.00 0.00 -0.00 20 1 0.04 -0.04 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 21 1 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 621.066384 1052.565758 1389.669107 X 0.999344 0.035444 0.007485 Y -0.035253 0.999084 -0.024271 Z -0.008338 0.023991 0.999677 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13946 0.08229 0.06233 Rotational constants (GHZ): 2.90587 1.71461 1.29868 Zero-point vibrational energy 528368.9 (Joules/Mol) 126.28321 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.08 214.15 334.32 359.52 384.43 (Kelvin) 440.63 524.50 539.29 631.21 695.72 715.66 986.94 1095.79 1171.26 1233.79 1242.24 1263.84 1363.95 1394.14 1414.31 1433.27 1489.64 1534.97 1581.59 1612.99 1629.46 1669.86 1763.96 1778.95 1835.46 1858.04 1905.57 1931.61 1952.69 1978.67 1982.19 2001.53 2012.26 2024.57 2046.74 2115.97 2128.00 2133.18 2140.60 2143.52 2147.90 4292.50 4295.72 4317.14 4324.61 4328.57 4337.46 4341.56 4367.72 4372.26 4385.66 4393.48 4410.93 4419.91 5481.88 Zero-point correction= 0.201245 (Hartree/Particle) Thermal correction to Energy= 0.209630 Thermal correction to Enthalpy= 0.210574 Thermal correction to Gibbs Free Energy= 0.169049 Sum of electronic and zero-point Energies= -350.324119 Sum of electronic and thermal Energies= -350.315734 Sum of electronic and thermal Enthalpies= -350.314790 Sum of electronic and thermal Free Energies= -350.356315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.545 33.078 87.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.298 Vibrational 129.767 27.117 18.987 Vibration 1 0.612 1.923 2.935 Vibration 2 0.618 1.904 2.687 Vibration 3 0.653 1.791 1.861 Vibration 4 0.663 1.763 1.731 Vibration 5 0.672 1.733 1.614 Vibration 6 0.697 1.662 1.383 Vibration 7 0.738 1.545 1.103 Vibration 8 0.746 1.524 1.060 Vibration 9 0.799 1.386 0.831 Vibration 10 0.840 1.287 0.701 Vibration 11 0.853 1.256 0.665 Q Log10(Q) Ln(Q) Total Bot 0.174940D-77 -77.757112 -179.042366 Total V=0 0.644358D+15 14.809127 34.099276 Vib (Bot) 0.107025D-90 -90.970514 -209.467350 Vib (Bot) 1 0.155922D+01 0.192907 0.444185 Vib (Bot) 2 0.136277D+01 0.134424 0.309523 Vib (Bot) 3 0.846752D+00 -0.072244 -0.166347 Vib (Bot) 4 0.781111D+00 -0.107287 -0.247038 Vib (Bot) 5 0.724325D+00 -0.140067 -0.322515 Vib (Bot) 6 0.618779D+00 -0.208465 -0.480008 Vib (Bot) 7 0.501262D+00 -0.299935 -0.690626 Vib (Bot) 8 0.484114D+00 -0.315053 -0.725435 Vib (Bot) 9 0.394444D+00 -0.404015 -0.930279 Vib (Bot) 10 0.344817D+00 -0.462412 -1.064743 Vib (Bot) 11 0.331178D+00 -0.479938 -1.105099 Vib (V=0) 0.394207D+02 1.595724 3.674291 Vib (V=0) 1 0.213743D+01 0.329891 0.759602 Vib (V=0) 2 0.195160D+01 0.290392 0.668652 Vib (V=0) 3 0.148336D+01 0.171245 0.394307 Vib (V=0) 4 0.142743D+01 0.154556 0.355878 Vib (V=0) 5 0.138014D+01 0.139923 0.322185 Vib (V=0) 6 0.129554D+01 0.112451 0.258929 Vib (V=0) 7 0.120800D+01 0.082067 0.188966 Vib (V=0) 8 0.119596D+01 0.077718 0.178953 Vib (V=0) 9 0.113686D+01 0.055706 0.128267 Vib (V=0) 10 0.110737D+01 0.044293 0.101988 Vib (V=0) 11 0.109973D+01 0.041287 0.095067 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.341189D+06 5.532995 12.740192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015733 0.000023746 -0.000000012 2 6 -0.000003208 0.000001066 -0.000018474 3 6 0.000000956 0.000010983 0.000009988 4 6 -0.000010891 -0.000007148 0.000021902 5 6 0.000029998 -0.000013601 -0.000039534 6 6 -0.000029435 -0.000028146 0.000020876 7 1 0.000006353 -0.000004567 -0.000005980 8 1 0.000006976 0.000016759 0.000004259 9 8 -0.000003568 0.000011390 0.000029007 10 1 -0.000001649 -0.000003044 -0.000013379 11 1 -0.000009696 0.000007497 0.000003588 12 1 -0.000000298 0.000006123 0.000004616 13 1 0.000009194 -0.000004147 -0.000006805 14 1 0.000001295 -0.000009179 -0.000008468 15 6 0.000003757 -0.000006170 0.000005868 16 1 -0.000006162 -0.000003465 -0.000000746 17 1 0.000004690 0.000000591 -0.000004108 18 1 -0.000002643 0.000003974 -0.000002633 19 1 -0.000003943 0.000002353 0.000003019 20 1 -0.000003323 -0.000006919 0.000002943 21 1 0.000002893 -0.000005942 -0.000005552 22 1 -0.000007029 0.000007848 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039534 RMS 0.000011943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024105 RMS 0.000005174 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 --- 0.00237 0.00250 0.00418 0.00450 0.00506 Eigenvalues --- 0.01486 0.01632 0.03352 0.03588 0.03775 Eigenvalues --- 0.03814 0.03890 0.03929 0.04203 0.04360 Eigenvalues --- 0.04454 0.04514 0.04861 0.05119 0.05513 Eigenvalues --- 0.06129 0.06623 0.06926 0.07035 0.07321 Eigenvalues --- 0.07655 0.07911 0.08967 0.10422 0.11791 Eigenvalues --- 0.11960 0.12837 0.14446 0.14857 0.16061 Eigenvalues --- 0.18370 0.19455 0.21059 0.23386 0.23940 Eigenvalues --- 0.24460 0.26606 0.26935 0.27738 0.29063 Eigenvalues --- 0.30413 0.31735 0.32095 0.32230 0.32319 Eigenvalues --- 0.32395 0.32634 0.32785 0.32853 0.32912 Eigenvalues --- 0.33102 0.33387 0.33857 0.34426 0.52227 Angle between quadratic step and forces= 70.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015129 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 -0.00001 0.00000 -0.00003 -0.00003 2.89630 R2 2.89600 -0.00002 0.00000 -0.00011 -0.00011 2.89588 R3 2.06860 0.00001 0.00000 0.00003 0.00003 2.06863 R4 2.06695 0.00001 0.00000 0.00002 0.00002 2.06697 R5 2.90279 0.00001 0.00000 0.00003 0.00003 2.90282 R6 2.07539 0.00000 0.00000 0.00001 0.00001 2.07540 R7 2.06880 0.00001 0.00000 0.00003 0.00003 2.06883 R8 2.90446 0.00000 0.00000 -0.00001 -0.00001 2.90444 R9 2.07160 0.00001 0.00000 0.00003 0.00003 2.07163 R10 2.89123 -0.00000 0.00000 -0.00000 -0.00000 2.89123 R11 2.88566 0.00001 0.00000 0.00009 0.00009 2.88575 R12 2.07201 0.00001 0.00000 0.00002 0.00002 2.07203 R13 2.06799 0.00001 0.00000 0.00002 0.00002 2.06801 R14 2.89420 0.00000 0.00000 0.00003 0.00003 2.89423 R15 2.72830 -0.00001 0.00000 -0.00010 -0.00010 2.72819 R16 2.07234 0.00000 0.00000 0.00001 0.00001 2.07235 R17 2.06984 0.00001 0.00000 0.00003 0.00003 2.06987 R18 2.07149 0.00001 0.00000 0.00003 0.00003 2.07152 R19 1.82305 0.00001 0.00000 0.00003 0.00003 1.82307 R20 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 R21 2.06658 0.00000 0.00000 0.00001 0.00001 2.06658 R22 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 A1 1.94295 0.00001 0.00000 0.00008 0.00008 1.94302 A2 1.90862 0.00000 0.00000 0.00001 0.00001 1.90863 A3 1.92439 -0.00000 0.00000 -0.00004 -0.00004 1.92435 A4 1.91099 -0.00000 0.00000 -0.00001 -0.00001 1.91098 A5 1.91495 -0.00000 0.00000 -0.00004 -0.00004 1.91491 A6 1.86007 0.00000 0.00000 -0.00000 -0.00000 1.86007 A7 1.95521 -0.00000 0.00000 0.00002 0.00002 1.95523 A8 1.90860 0.00000 0.00000 0.00002 0.00002 1.90862 A9 1.92236 0.00000 0.00000 -0.00001 -0.00001 1.92235 A10 1.90035 -0.00000 0.00000 0.00002 0.00002 1.90037 A11 1.91561 0.00000 0.00000 -0.00004 -0.00004 1.91557 A12 1.85907 -0.00000 0.00000 -0.00001 -0.00001 1.85906 A13 1.92446 -0.00000 0.00000 0.00004 0.00004 1.92450 A14 1.87910 -0.00000 0.00000 -0.00006 -0.00006 1.87904 A15 1.95115 0.00000 0.00000 0.00002 0.00002 1.95117 A16 1.88198 0.00000 0.00000 -0.00003 -0.00003 1.88195 A17 1.93960 -0.00000 0.00000 -0.00002 -0.00002 1.93958 A18 1.88475 0.00000 0.00000 0.00004 0.00004 1.88479 A19 1.98314 -0.00001 0.00000 -0.00002 -0.00002 1.98312 A20 1.90338 -0.00000 0.00000 0.00006 0.00006 1.90344 A21 1.92536 0.00001 0.00000 0.00000 0.00000 1.92537 A22 1.88217 0.00001 0.00000 0.00006 0.00006 1.88223 A23 1.90280 -0.00001 0.00000 -0.00013 -0.00013 1.90267 A24 1.86269 0.00000 0.00000 0.00003 0.00003 1.86273 A25 1.94820 -0.00000 0.00000 -0.00004 -0.00004 1.94817 A26 1.87249 -0.00001 0.00000 -0.00008 -0.00008 1.87241 A27 1.90020 0.00000 0.00000 -0.00001 -0.00001 1.90019 A28 1.94782 0.00001 0.00000 0.00012 0.00012 1.94795 A29 1.90347 -0.00000 0.00000 -0.00012 -0.00012 1.90335 A30 1.89020 0.00000 0.00000 0.00013 0.00013 1.89032 A31 1.96424 0.00001 0.00000 0.00012 0.00012 1.96436 A32 1.93380 -0.00000 0.00000 -0.00005 -0.00005 1.93375 A33 1.91300 0.00001 0.00000 0.00013 0.00013 1.91312 A34 1.91077 -0.00000 0.00000 -0.00008 -0.00008 1.91069 A35 1.88188 -0.00001 0.00000 -0.00015 -0.00015 1.88173 A36 1.85631 0.00000 0.00000 0.00002 0.00002 1.85633 A37 1.88812 0.00000 0.00000 0.00006 0.00006 1.88818 A38 1.94050 0.00000 0.00000 0.00002 0.00002 1.94051 A39 1.94279 -0.00001 0.00000 -0.00004 -0.00004 1.94275 A40 1.93616 -0.00001 0.00000 -0.00006 -0.00006 1.93610 A41 1.88178 0.00001 0.00000 0.00007 0.00007 1.88185 A42 1.88021 0.00000 0.00000 0.00001 0.00001 1.88022 A43 1.87970 0.00000 0.00000 0.00002 0.00002 1.87971 D1 -0.96863 0.00000 0.00000 0.00021 0.00021 -0.96843 D2 1.13980 0.00000 0.00000 0.00026 0.00026 1.14006 D3 -3.10604 0.00000 0.00000 0.00025 0.00025 -3.10579 D4 1.14523 0.00000 0.00000 0.00026 0.00026 1.14549 D5 -3.02952 0.00000 0.00000 0.00031 0.00031 -3.02921 D6 -0.99218 0.00000 0.00000 0.00030 0.00030 -0.99188 D7 -3.09821 0.00000 0.00000 0.00024 0.00024 -3.09798 D8 -0.98978 0.00000 0.00000 0.00029 0.00029 -0.98949 D9 1.04756 0.00000 0.00000 0.00028 0.00028 1.04785 D10 0.93679 -0.00000 0.00000 -0.00019 -0.00019 0.93660 D11 3.08264 -0.00000 0.00000 -0.00024 -0.00024 3.08241 D12 -1.15722 0.00000 0.00000 -0.00017 -0.00017 -1.15739 D13 -1.17569 -0.00000 0.00000 -0.00025 -0.00025 -1.17593 D14 0.97016 -0.00000 0.00000 -0.00029 -0.00029 0.96987 D15 3.01348 0.00000 0.00000 -0.00022 -0.00022 3.01326 D16 3.07183 -0.00000 0.00000 -0.00022 -0.00022 3.07161 D17 -1.06551 -0.00000 0.00000 -0.00026 -0.00026 -1.06577 D18 0.97781 0.00000 0.00000 -0.00019 -0.00019 0.97762 D19 0.95455 -0.00000 0.00000 -0.00006 -0.00006 0.95449 D20 -1.09435 0.00000 0.00000 -0.00002 -0.00002 -1.09437 D21 3.12151 -0.00000 0.00000 -0.00005 -0.00005 3.12147 D22 -1.15865 -0.00000 0.00000 -0.00012 -0.00012 -1.15876 D23 3.07563 0.00000 0.00000 -0.00007 -0.00007 3.07556 D24 1.00831 -0.00000 0.00000 -0.00010 -0.00010 1.00821 D25 3.09580 0.00000 0.00000 -0.00009 -0.00009 3.09571 D26 1.04690 0.00000 0.00000 -0.00004 -0.00004 1.04685 D27 -1.02043 -0.00000 0.00000 -0.00007 -0.00007 -1.02050 D28 -0.93061 -0.00000 0.00000 -0.00005 -0.00005 -0.93065 D29 1.16943 0.00000 0.00000 0.00006 0.00006 1.16948 D30 -3.07337 0.00000 0.00000 0.00013 0.00013 -3.07324 D31 1.11652 -0.00001 0.00000 -0.00011 -0.00011 1.11641 D32 -3.06664 -0.00000 0.00000 -0.00001 -0.00001 -3.06664 D33 -1.02625 0.00000 0.00000 0.00007 0.00007 -1.02618 D34 -3.10421 -0.00000 0.00000 -0.00008 -0.00008 -3.10429 D35 -1.00418 -0.00000 0.00000 0.00002 0.00002 -1.00416 D36 1.03621 0.00000 0.00000 0.00009 0.00009 1.03631 D37 1.01416 -0.00000 0.00000 -0.00007 -0.00007 1.01409 D38 3.11255 0.00000 0.00000 0.00000 0.00000 3.11255 D39 -1.07780 -0.00000 0.00000 -0.00005 -0.00005 -1.07785 D40 -3.11058 -0.00000 0.00000 -0.00002 -0.00002 -3.11060 D41 -1.01219 0.00000 0.00000 0.00005 0.00005 -1.01214 D42 1.08064 -0.00000 0.00000 0.00000 0.00000 1.08065 D43 -1.04980 -0.00000 0.00000 -0.00004 -0.00004 -1.04983 D44 1.04859 0.00000 0.00000 0.00003 0.00003 1.04863 D45 3.14143 -0.00000 0.00000 -0.00002 -0.00002 3.14141 D46 0.90727 0.00000 0.00000 -0.00003 -0.00003 0.90724 D47 -1.23174 -0.00000 0.00000 -0.00011 -0.00011 -1.23184 D48 3.00950 -0.00001 0.00000 -0.00021 -0.00021 3.00929 D49 -1.20470 0.00000 0.00000 -0.00013 -0.00013 -1.20482 D50 2.93949 -0.00000 0.00000 -0.00021 -0.00021 2.93928 D51 0.89753 -0.00000 0.00000 -0.00031 -0.00031 0.89723 D52 3.06239 0.00000 0.00000 -0.00013 -0.00013 3.06226 D53 0.92339 -0.00000 0.00000 -0.00021 -0.00021 0.92318 D54 -1.11856 -0.00000 0.00000 -0.00031 -0.00031 -1.11888 D55 -0.90108 -0.00000 0.00000 0.00012 0.00012 -0.90096 D56 -3.05977 0.00000 0.00000 0.00015 0.00015 -3.05962 D57 1.21084 0.00001 0.00000 0.00025 0.00025 1.21109 D58 1.19418 -0.00001 0.00000 0.00008 0.00008 1.19426 D59 -0.96452 -0.00001 0.00000 0.00011 0.00011 -0.96441 D60 -2.97709 -0.00000 0.00000 0.00021 0.00021 -2.97688 D61 -3.00139 0.00000 0.00000 0.00024 0.00024 -3.00115 D62 1.12310 0.00000 0.00000 0.00027 0.00027 1.12337 D63 -0.88947 0.00001 0.00000 0.00037 0.00037 -0.88910 D64 3.13181 -0.00000 0.00000 -0.00082 -0.00082 3.13099 D65 0.99257 0.00000 0.00000 -0.00080 -0.00080 0.99177 D66 -1.10287 -0.00000 0.00000 -0.00081 -0.00081 -1.10368 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.061214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5325 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.537 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,15) 1.53 -DE/DX = 0.0 ! ! R11 R(4,5) 1.527 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4438 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0966 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0953 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0962 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9647 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0935 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3227 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3558 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.2594 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.4914 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.7185 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.5741 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0253 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.3545 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.1433 -DE/DX = 0.0 ! ! A10 A(3,2,19) 108.882 -DE/DX = 0.0 ! ! A11 A(3,2,20) 109.7564 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.517 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.2632 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.6644 -DE/DX = 0.0 ! ! A15 A(2,3,15) 111.7928 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.8292 -DE/DX = 0.0 ! ! A17 A(4,3,15) 111.131 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.9882 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.6255 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.0556 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.3152 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.8406 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.0222 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.7245 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.6239 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2855 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.8735 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.6021 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.0606 -DE/DX = 0.0 ! ! A30 A(9,5,11) 108.3003 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.5425 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.7985 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6066 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4792 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.8239 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3589 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.1812 -DE/DX = 0.0 ! ! A38 A(3,15,16) 111.1823 -DE/DX = 0.0 ! ! A39 A(3,15,17) 111.3137 -DE/DX = 0.0 ! ! A40 A(3,15,18) 110.9339 -DE/DX = 0.0 ! ! A41 A(16,15,17) 107.8181 -DE/DX = 0.0 ! ! A42 A(16,15,18) 107.7284 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.6987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4987 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.3057 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.9632 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 65.6169 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.5788 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.8476 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -177.5146 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.7102 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.021 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.6742 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.6224 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.3041 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -67.362 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 55.5862 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 172.6597 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.0028 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -61.049 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.0246 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.692 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -62.7015 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 178.8495 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.3856 -DE/DX = 0.0 ! ! D23 D(19,2,3,14) 176.2209 -DE/DX = 0.0 ! ! D24 D(19,2,3,15) 57.7719 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.3762 -DE/DX = 0.0 ! ! D26 D(20,2,3,14) 59.9827 -DE/DX = 0.0 ! ! D27 D(20,2,3,15) -58.4663 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.3198 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 67.0031 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -176.0911 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 63.9717 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -175.7054 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -58.7996 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -177.8581 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -57.5352 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 59.3706 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 58.107 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) 178.336 -DE/DX = 0.0 ! ! D39 D(2,3,15,18) -61.7535 -DE/DX = 0.0 ! ! D40 D(4,3,15,16) -178.2231 -DE/DX = 0.0 ! ! D41 D(4,3,15,17) -57.9941 -DE/DX = 0.0 ! ! D42 D(4,3,15,18) 61.9164 -DE/DX = 0.0 ! ! D43 D(14,3,15,16) -60.149 -DE/DX = 0.0 ! ! D44 D(14,3,15,17) 60.08 -DE/DX = 0.0 ! ! D45 D(14,3,15,18) 179.9905 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 51.9826 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.5733 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 172.4315 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -69.024 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 168.4202 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) 51.4249 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 175.4622 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 52.9063 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -64.0889 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -51.6278 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -175.3121 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 69.3762 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 68.4212 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.2631 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -170.5748 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -171.9671 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 64.3486 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) -50.9631 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 179.4394 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) 56.87 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) -63.1899 -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 0.826144D+00 0.209985D+01 0.700434D+01 x -0.476651D+00 -0.121153D+01 -0.404121D+01 y 0.510299D+00 0.129705D+01 0.432650D+01 z -0.441490D+00 -0.112216D+01 -0.374311D+01 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 0.114073D+03 0.169038D+02 0.188080D+02 aniso 0.104443D+02 0.154769D+01 0.172203D+01 xx 0.113122D+03 0.167629D+02 0.186512D+02 yx 0.175850D+01 0.260583D+00 0.289938D+00 yy 0.109054D+03 0.161602D+02 0.179806D+02 zx 0.328663D+00 0.487028D-01 0.541892D-01 zy -0.151617D+01 -0.224674D+00 -0.249983D+00 zz 0.120042D+03 0.177884D+02 0.197923D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03331511 -0.00575236 0.02955297 6 -1.68682407 -1.77992093 -1.55377421 6 -0.17963104 -3.07142352 -3.67192394 6 2.13200390 -4.44182528 -2.57001203 6 3.80201184 -2.75573605 -0.92830474 6 2.26532679 -1.39525100 1.11229694 1 3.49413829 -0.08898425 2.14569969 1 1.63699841 -2.81420635 2.48446240 8 5.05204581 -0.98896770 -2.58949070 1 6.10261339 0.10109827 -1.57383372 1 5.24834837 -3.92766834 -0.01765281 1 1.48571567 -6.02604551 -1.40133635 1 3.27812146 -5.25158956 -4.08898981 1 0.50888004 -1.59051428 -4.94643035 6 -1.82720221 -4.88020183 -5.21239060 1 -3.44045435 -3.89420599 -6.04604439 1 -0.75388603 -5.74918096 -6.74979121 1 -2.56587960 -6.40266902 -4.02208422 1 -2.50305608 -3.23921736 -0.32435742 1 -3.27846281 -0.73613093 -2.36440830 1 0.60474748 1.57027248 -1.14862900 1 -1.13869231 0.81885211 1.56918052 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.826144D+00 0.209985D+01 0.700434D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.826144D+00 0.209985D+01 0.700434D+01 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 0.114073D+03 0.169038D+02 0.188080D+02 aniso 0.104443D+02 0.154769D+01 0.172203D+01 xx 0.115955D+03 0.171827D+02 0.191184D+02 yx 0.149200D+01 0.221092D+00 0.245998D+00 yy 0.112767D+03 0.167103D+02 0.185927D+02 zx 0.286556D+01 0.424632D+00 0.472466D+00 zy 0.480971D+01 0.712726D+00 0.793014D+00 zz 0.113496D+03 0.168184D+02 0.187130D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O trans (1S,3S)-3-methylcylcohexanol isomer 2\\0,1 \C,-0.0221208419,0.0078523163,0.0036944678\C,-0.0058250291,-0.00751313 64,1.5361993015\C,1.4241509061,-0.00112694,2.0971765052\C,2.2140375985 ,1.1880300852,1.52773124\C,2.1975798981,1.2595256622,0.0024698293\C,0. 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THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 1 hours 59 minutes 14.5 seconds. Elapsed time: 0 days 1 hours 59 minutes 19.9 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 11:33:59 2021.