Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199224/Gau-1654498.inp" -scrdir="/scratch/webmo-1704971/199224/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654499. 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 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; -------------------------------- C8H14O 2,2-dimethylcyclohexanone -------------------------------- 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 C 4 B9 3 A8 2 D7 0 H 10 B10 4 A9 3 D8 0 H 10 B11 4 A10 3 D9 0 H 10 B12 4 A11 3 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53341 B2 1.53516 B3 1.54262 B4 1.52926 B5 1.53209 B6 1.1158 B7 1.11458 B8 1.21064 B9 1.54117 B10 1.11384 B11 1.11422 B12 1.11253 B13 1.54362 B14 1.11412 B15 1.11433 B16 1.11426 B17 1.11584 B18 1.11578 B19 1.115 B20 1.11687 B21 1.11635 B22 1.11669 A1 110.63763 A2 114.04212 A3 109.28612 A4 110.74147 A5 109.92732 A6 110.16469 A7 120.24203 A8 111.62553 A9 111.07701 A10 111.16771 A11 112.71975 A12 109.16113 A13 111.00578 A14 111.60788 A15 111.95118 A16 107.81402 A17 109.61353 A18 109.90979 A19 109.59522 A20 109.41795 A21 110.13135 D1 56.94132 D2 -49.19231 D3 -57.32354 D4 174.97014 D5 -67.2992 D6 133.56732 D7 70.62469 D8 60.36082 D9 -179.97931 D10 -59.83795 D11 -169.6404 D12 -58.22463 D13 61.44533 D14 -177.85503 D15 -64.16527 D16 -179.70051 D17 64.86058 D18 -178.44104 D19 63.25983 D20 -179.23538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 estimate D2E/DX2 ! ! R2 R(1,6) 1.5321 estimate D2E/DX2 ! ! R3 R(1,22) 1.1164 estimate D2E/DX2 ! ! R4 R(1,23) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5352 estimate D2E/DX2 ! ! R6 R(2,20) 1.115 estimate D2E/DX2 ! ! R7 R(2,21) 1.1169 estimate D2E/DX2 ! ! R8 R(3,4) 1.5426 estimate D2E/DX2 ! ! R9 R(3,18) 1.1158 estimate D2E/DX2 ! ! R10 R(3,19) 1.1158 estimate D2E/DX2 ! ! R11 R(4,5) 1.5293 estimate D2E/DX2 ! ! R12 R(4,10) 1.5412 estimate D2E/DX2 ! ! R13 R(4,14) 1.5436 estimate D2E/DX2 ! ! R14 R(5,6) 1.5198 estimate D2E/DX2 ! ! R15 R(5,9) 1.2106 estimate D2E/DX2 ! ! R16 R(6,7) 1.1158 estimate D2E/DX2 ! ! R17 R(6,8) 1.1146 estimate D2E/DX2 ! ! R18 R(10,11) 1.1138 estimate D2E/DX2 ! ! R19 R(10,12) 1.1142 estimate D2E/DX2 ! ! R20 R(10,13) 1.1125 estimate D2E/DX2 ! ! R21 R(14,15) 1.1141 estimate D2E/DX2 ! ! R22 R(14,16) 1.1143 estimate D2E/DX2 ! ! R23 R(14,17) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.7415 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4179 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.1313 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.3301 estimate D2E/DX2 ! ! A5 A(6,1,23) 110.0147 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.1288 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6376 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.9098 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.5952 estimate D2E/DX2 ! ! A10 A(3,2,20) 110.4043 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.7196 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.4851 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.0421 estimate D2E/DX2 ! ! A14 A(2,3,18) 107.814 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.6135 estimate D2E/DX2 ! ! A16 A(4,3,18) 108.9385 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.6501 estimate D2E/DX2 ! ! A18 A(18,3,19) 106.4928 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.2861 estimate D2E/DX2 ! ! A20 A(3,4,10) 111.6255 estimate D2E/DX2 ! ! A21 A(3,4,14) 109.1611 estimate D2E/DX2 ! ! A22 A(5,4,10) 108.3348 estimate D2E/DX2 ! ! A23 A(5,4,14) 110.0848 estimate D2E/DX2 ! ! A24 A(10,4,14) 108.3348 estimate D2E/DX2 ! ! A25 A(4,5,6) 117.6993 estimate D2E/DX2 ! ! A26 A(4,5,9) 122.0027 estimate D2E/DX2 ! ! A27 A(6,5,9) 120.242 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.6262 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.9273 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.1647 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.8268 estimate D2E/DX2 ! ! A32 A(5,6,8) 108.1266 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.0467 estimate D2E/DX2 ! ! A34 A(4,10,11) 111.077 estimate D2E/DX2 ! ! A35 A(4,10,12) 111.1677 estimate D2E/DX2 ! ! A36 A(4,10,13) 112.7197 estimate D2E/DX2 ! ! A37 A(11,10,12) 107.5014 estimate D2E/DX2 ! ! A38 A(11,10,13) 107.0997 estimate D2E/DX2 ! ! A39 A(12,10,13) 107.005 estimate D2E/DX2 ! ! A40 A(4,14,15) 111.0058 estimate D2E/DX2 ! ! A41 A(4,14,16) 111.6079 estimate D2E/DX2 ! ! A42 A(4,14,17) 111.9512 estimate D2E/DX2 ! ! A43 A(15,14,16) 107.3152 estimate D2E/DX2 ! ! A44 A(15,14,17) 107.1028 estimate D2E/DX2 ! ! A45 A(16,14,17) 107.6132 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.3235 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 64.8606 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -178.441 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 63.2598 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -174.5561 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -57.8577 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -179.2354 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -57.0513 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 59.6471 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.8412 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 174.9701 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -67.2992 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -67.7944 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 54.3346 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 172.0652 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 174.8213 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -63.0497 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 54.681 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.9413 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -64.1653 estimate D2E/DX2 ! ! D21 D(1,2,3,19) -179.7005 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -64.9527 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 173.9407 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 58.4054 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 177.9851 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 56.8785 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -58.6567 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -49.1923 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 70.6247 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -169.6404 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 71.2875 estimate D2E/DX2 ! ! D32 D(18,3,4,10) -168.8955 estimate D2E/DX2 ! ! D33 D(18,3,4,14) -49.1606 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -172.5307 estimate D2E/DX2 ! ! D35 D(19,3,4,10) -52.7137 estimate D2E/DX2 ! ! D36 D(19,3,4,14) 67.0212 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 45.9644 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -136.7524 estimate D2E/DX2 ! ! D39 D(10,4,5,6) -75.8584 estimate D2E/DX2 ! ! D40 D(10,4,5,9) 101.4248 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 165.8458 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -16.871 estimate D2E/DX2 ! ! D43 D(3,4,10,11) 60.3608 estimate D2E/DX2 ! ! D44 D(3,4,10,12) -179.9793 estimate D2E/DX2 ! ! D45 D(3,4,10,13) -59.838 estimate D2E/DX2 ! ! D46 D(5,4,10,11) -179.2631 estimate D2E/DX2 ! ! D47 D(5,4,10,12) -59.6032 estimate D2E/DX2 ! ! D48 D(5,4,10,13) 60.5381 estimate D2E/DX2 ! ! D49 D(14,4,10,11) -59.8603 estimate D2E/DX2 ! ! D50 D(14,4,10,12) 59.7995 estimate D2E/DX2 ! ! D51 D(14,4,10,13) 179.9409 estimate D2E/DX2 ! ! D52 D(3,4,14,15) -58.2246 estimate D2E/DX2 ! ! D53 D(3,4,14,16) 61.4453 estimate D2E/DX2 ! ! D54 D(3,4,14,17) -177.855 estimate D2E/DX2 ! ! D55 D(5,4,14,15) -178.1818 estimate D2E/DX2 ! ! D56 D(5,4,14,16) -58.5118 estimate D2E/DX2 ! ! D57 D(5,4,14,17) 62.1878 estimate D2E/DX2 ! ! D58 D(10,4,14,15) 63.5224 estimate D2E/DX2 ! ! D59 D(10,4,14,16) -176.8076 estimate D2E/DX2 ! ! D60 D(10,4,14,17) -56.108 estimate D2E/DX2 ! ! D61 D(4,5,6,1) -49.0995 estimate D2E/DX2 ! ! D62 D(4,5,6,7) -171.2863 estimate D2E/DX2 ! ! D63 D(4,5,6,8) 72.231 estimate D2E/DX2 ! ! D64 D(9,5,6,1) 133.5673 estimate D2E/DX2 ! ! D65 D(9,5,6,7) 11.3805 estimate D2E/DX2 ! ! D66 D(9,5,6,8) -105.1022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533410 3 6 0 1.436647 0.000000 2.074487 4 6 0 2.295651 1.180723 1.576822 5 6 0 2.167338 1.293439 0.057127 6 6 0 0.773558 1.206030 -0.542593 7 1 0 0.843185 1.144234 -1.654505 8 1 0 0.232305 2.149952 -0.301062 9 8 0 3.125755 1.495291 -0.654454 10 6 0 1.843702 2.515020 2.201803 11 1 0 1.931628 2.487535 3.311829 12 1 0 2.468671 3.362284 1.837047 13 1 0 0.786065 2.764699 1.963515 14 6 0 3.768721 0.935730 1.967706 15 1 0 3.875085 0.818515 3.070522 16 1 0 4.169996 0.009580 1.495510 17 1 0 4.426733 1.781792 1.663120 18 1 0 1.919275 -0.956163 1.761569 19 1 0 1.416710 -0.005494 3.190075 20 1 0 -0.558396 0.887264 1.913111 21 1 0 -0.543766 -0.900788 1.907978 22 1 0 0.473726 -0.940256 -0.371139 23 1 0 -1.048371 0.013991 -0.384334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533410 0.000000 3 C 2.523381 1.535161 0.000000 4 C 3.024977 2.581861 1.542616 0.000000 5 C 2.524600 2.923996 2.505322 1.529261 0.000000 6 C 1.532092 2.522437 2.956908 2.609469 1.519845 7 H 2.181197 3.490420 3.945485 3.542945 2.169177 8 H 2.183323 2.835762 3.422860 2.953515 2.146221 9 O 3.526266 4.097925 3.540635 2.401378 1.210642 10 C 3.817395 3.189250 2.550927 1.541171 2.489304 11 H 4.570255 3.616876 2.822030 2.202390 3.474839 12 H 4.557854 4.182282 3.525111 2.203829 2.745730 13 H 3.480926 2.906278 2.842382 2.222018 2.776119 14 C 4.353242 3.907360 2.515067 1.543615 2.518471 15 H 5.011422 4.248407 2.758266 2.203848 3.496069 16 H 4.430069 4.170179 2.794011 2.211641 2.779906 17 H 5.053387 4.773633 3.504942 2.215906 2.814705 18 H 2.775066 2.156367 1.115838 2.177630 2.833261 19 H 3.490512 2.179825 1.115779 2.186832 3.473619 20 H 2.181522 1.114996 2.189402 2.888736 3.322542 21 H 2.178872 1.116872 2.182013 3.536190 3.948464 22 H 1.116352 2.176190 2.791484 3.407714 2.835689 23 H 1.116688 2.185640 3.495900 4.048442 3.488935 6 7 8 9 10 6 C 0.000000 7 H 1.115802 0.000000 8 H 1.114577 1.793446 0.000000 9 O 2.372555 2.516639 2.987561 0.000000 10 C 3.223411 4.213217 2.999035 3.292675 0.000000 11 H 4.223737 5.258673 4.006825 4.259329 1.113842 12 H 3.631188 4.444421 3.323039 3.181980 1.114222 13 H 2.951302 3.964749 2.410990 3.733538 1.112528 14 C 3.917355 4.660756 4.373543 2.757215 2.500931 15 H 4.777472 5.623557 5.139080 3.859400 2.785555 16 H 4.137771 4.719927 4.828485 2.814271 3.491091 17 H 4.306084 4.924930 4.646157 2.673158 2.738585 18 H 3.361087 4.152012 4.092465 3.647244 3.499804 19 H 3.976713 5.012061 4.270457 4.466944 2.740801 20 H 2.811796 3.841659 2.668736 4.531562 2.915992 21 H 3.489889 4.335555 3.845668 5.076676 4.177808 22 H 2.173899 2.475607 3.100416 3.611844 4.520597 23 H 2.182986 2.543377 2.491866 4.437403 4.615988 11 12 13 14 15 11 H 0.000000 12 H 1.796826 0.000000 13 H 1.790834 1.790046 0.000000 14 C 2.754937 2.755969 3.498769 0.000000 15 H 2.573107 3.157566 3.815120 1.114117 0.000000 16 H 3.801258 3.775152 4.388701 1.114335 1.794996 17 H 3.072761 2.522342 3.782963 1.114259 1.792484 18 H 3.776575 4.353908 3.894838 2.653715 2.947547 19 H 2.548560 3.778787 3.094533 2.812835 2.595552 20 H 3.273760 3.910837 2.309736 4.327733 4.582585 21 H 4.424829 5.220498 3.899658 4.687634 4.881982 22 H 5.238271 5.231419 4.390314 4.454942 5.148548 23 H 5.353545 5.339961 4.055113 5.439308 6.068254 16 17 18 19 20 16 H 0.000000 17 H 1.798539 0.000000 18 H 2.463573 3.713952 0.000000 19 H 3.233011 3.819191 1.788008 0.000000 20 H 4.827257 5.070916 3.091932 2.515691 0.000000 21 H 4.818553 5.653499 2.468010 2.507746 1.788119 22 H 4.248409 5.212871 2.576491 3.800690 3.102080 23 H 5.546638 6.106878 3.788539 4.342051 2.506179 21 22 23 21 H 0.000000 22 H 2.496241 0.000000 23 H 2.519156 1.796536 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153606 0.193795 -0.269403 2 6 0 -1.619299 -1.231946 -0.087410 3 6 0 -0.185393 -1.345003 -0.623929 4 6 0 0.806844 -0.355562 0.021159 5 6 0 0.206278 1.050612 -0.004042 6 6 0 -1.242070 1.208103 0.428872 7 1 0 -1.591187 2.245483 0.212138 8 1 0 -1.290525 1.071235 1.533952 9 8 0 0.861118 2.022603 -0.307474 10 6 0 1.108610 -0.727670 1.485973 11 1 0 1.561812 -1.742717 1.556198 12 1 0 1.825382 -0.008237 1.944387 13 1 0 0.197786 -0.731179 2.124803 14 6 0 2.132632 -0.379985 -0.769055 15 1 0 2.567309 -1.405629 -0.788205 16 1 0 1.985710 -0.062232 -1.826973 17 1 0 2.898585 0.292175 -0.318398 18 1 0 -0.216997 -1.160719 -1.723990 19 1 0 0.184086 -2.389038 -0.488136 20 1 0 -1.654673 -1.516022 0.990211 21 1 0 -2.281345 -1.951763 -0.626818 22 1 0 -2.207541 0.433749 -1.358327 23 1 0 -3.191326 0.270004 0.135961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1269775 1.6037479 1.2054002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 485.3360708346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.25D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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. SCF Done: E(RB3LYP) = -388.631951739 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11262 -10.25627 -10.19562 -10.18386 -10.18180 Alpha occ. eigenvalues -- -10.18119 -10.18010 -10.17879 -10.16414 -1.04757 Alpha occ. eigenvalues -- -0.84848 -0.79199 -0.73816 -0.68881 -0.67289 Alpha occ. eigenvalues -- -0.60654 -0.59095 -0.51528 -0.47945 -0.47459 Alpha occ. eigenvalues -- -0.45527 -0.44365 -0.43707 -0.42751 -0.40624 Alpha occ. eigenvalues -- -0.39508 -0.37862 -0.37347 -0.36742 -0.35753 Alpha occ. eigenvalues -- -0.35175 -0.33333 -0.32739 -0.32056 -0.24625 Alpha virt. eigenvalues -- -0.02916 -0.00148 0.01171 0.01221 0.01951 Alpha virt. eigenvalues -- 0.03814 0.04080 0.04400 0.04868 0.05751 Alpha virt. eigenvalues -- 0.06704 0.07124 0.07664 0.08031 0.08727 Alpha virt. eigenvalues -- 0.09297 0.09706 0.10040 0.11618 0.12058 Alpha virt. eigenvalues -- 0.12199 0.12451 0.12959 0.13561 0.15178 Alpha virt. eigenvalues -- 0.16252 0.16575 0.17046 0.17084 0.17847 Alpha virt. eigenvalues -- 0.18106 0.18953 0.19079 0.19991 0.20237 Alpha virt. eigenvalues -- 0.20851 0.21437 0.21965 0.22580 0.22758 Alpha virt. eigenvalues -- 0.23557 0.24091 0.24561 0.25198 0.26204 Alpha virt. eigenvalues -- 0.26789 0.27533 0.28009 0.28933 0.30126 Alpha virt. eigenvalues -- 0.30400 0.31591 0.32704 0.32946 0.33916 Alpha virt. eigenvalues -- 0.34896 0.35044 0.38532 0.40126 0.40543 Alpha virt. eigenvalues -- 0.41658 0.42378 0.44056 0.44689 0.45396 Alpha virt. eigenvalues -- 0.46386 0.48979 0.49604 0.50890 0.52101 Alpha virt. eigenvalues -- 0.53686 0.54197 0.55023 0.55334 0.56773 Alpha virt. eigenvalues -- 0.57622 0.58600 0.59005 0.60213 0.61530 Alpha virt. eigenvalues -- 0.62314 0.62764 0.63104 0.63273 0.64579 Alpha virt. eigenvalues -- 0.65258 0.66682 0.68430 0.68751 0.69206 Alpha virt. eigenvalues -- 0.70166 0.71455 0.72337 0.72742 0.73270 Alpha virt. eigenvalues -- 0.74060 0.75603 0.76156 0.79378 0.80608 Alpha virt. eigenvalues -- 0.81894 0.82811 0.84348 0.85961 0.87296 Alpha virt. eigenvalues -- 0.90387 0.92809 0.93924 0.94740 0.98969 Alpha virt. eigenvalues -- 1.00422 1.04881 1.07265 1.07691 1.08245 Alpha virt. eigenvalues -- 1.09523 1.11525 1.14113 1.14807 1.15176 Alpha virt. eigenvalues -- 1.16246 1.18637 1.21007 1.21922 1.22454 Alpha virt. eigenvalues -- 1.23795 1.24437 1.25698 1.27039 1.27510 Alpha virt. eigenvalues -- 1.29892 1.31005 1.32750 1.33549 1.35680 Alpha virt. eigenvalues -- 1.36684 1.37788 1.38565 1.40579 1.40976 Alpha virt. eigenvalues -- 1.41386 1.43754 1.44258 1.48674 1.49790 Alpha virt. eigenvalues -- 1.50595 1.51661 1.54041 1.55817 1.60412 Alpha virt. eigenvalues -- 1.64858 1.71344 1.73867 1.74492 1.77471 Alpha virt. eigenvalues -- 1.78155 1.80155 1.83552 1.86759 1.87825 Alpha virt. eigenvalues -- 1.88875 1.90517 1.92448 1.96539 1.97879 Alpha virt. eigenvalues -- 2.00325 2.02195 2.04633 2.06920 2.08394 Alpha virt. eigenvalues -- 2.12307 2.16333 2.19069 2.21592 2.23214 Alpha virt. eigenvalues -- 2.23966 2.25133 2.26836 2.27820 2.30523 Alpha virt. eigenvalues -- 2.31202 2.31409 2.31771 2.33597 2.36296 Alpha virt. eigenvalues -- 2.37071 2.38742 2.39671 2.42566 2.43037 Alpha virt. eigenvalues -- 2.46709 2.48203 2.50656 2.53481 2.53928 Alpha virt. eigenvalues -- 2.59649 2.62311 2.68625 2.72570 2.74354 Alpha virt. eigenvalues -- 2.75883 2.76015 2.79085 2.80845 2.82416 Alpha virt. eigenvalues -- 2.82771 2.85152 2.88178 2.90323 2.91852 Alpha virt. eigenvalues -- 2.92937 2.98144 2.99505 3.00592 3.05884 Alpha virt. eigenvalues -- 3.14691 3.18396 3.22143 3.23295 3.27309 Alpha virt. eigenvalues -- 3.28168 3.31534 3.32687 3.33295 3.34974 Alpha virt. eigenvalues -- 3.36271 3.39666 3.44936 3.46689 3.48481 Alpha virt. eigenvalues -- 3.51111 3.52015 3.52850 3.54892 3.56679 Alpha virt. eigenvalues -- 3.57833 3.58807 3.60344 3.61634 3.62984 Alpha virt. eigenvalues -- 3.63787 3.64827 3.66753 3.68539 3.69145 Alpha virt. eigenvalues -- 3.70807 3.72715 3.75361 3.75450 3.77247 Alpha virt. eigenvalues -- 3.80322 3.82720 3.85204 3.87381 3.90392 Alpha virt. eigenvalues -- 3.98728 3.99866 4.04495 4.05926 4.12565 Alpha virt. eigenvalues -- 4.17128 4.18316 4.19144 4.20377 4.23915 Alpha virt. eigenvalues -- 4.24928 4.26829 4.27610 4.33567 4.40404 Alpha virt. eigenvalues -- 4.42803 4.48962 4.50785 4.55092 4.57545 Alpha virt. eigenvalues -- 5.13053 5.40190 6.03503 6.85054 6.87943 Alpha virt. eigenvalues -- 7.08253 7.25479 7.26676 23.78150 23.91333 Alpha virt. eigenvalues -- 23.92618 23.97180 23.98825 24.00458 24.08741 Alpha virt. eigenvalues -- 24.10662 50.06117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346372 0.077698 -0.002921 -0.049101 -0.050866 0.160308 2 C 0.077698 5.466935 -0.018814 0.119237 0.003467 0.018652 3 C -0.002921 -0.018814 5.923235 -0.302670 0.141856 -0.066516 4 C -0.049101 0.119237 -0.302670 5.919074 -0.469423 0.186157 5 C -0.050866 0.003467 0.141856 -0.469423 5.798678 -0.001511 6 C 0.160308 0.018652 -0.066516 0.186157 -0.001511 5.465422 7 H -0.041616 0.010202 0.007213 -0.035093 -0.041253 0.461008 8 H -0.051842 0.002036 -0.018342 0.044361 -0.077813 0.445371 9 O -0.035374 0.010471 -0.051254 0.137662 0.378415 -0.064895 10 C -0.008444 0.016929 -0.025129 0.015133 0.062754 -0.006387 11 H 0.000992 -0.006666 -0.012528 -0.029377 0.027670 -0.000355 12 H -0.001911 0.003011 0.020746 -0.037801 -0.010774 0.001037 13 H 0.004919 -0.005069 -0.004562 -0.000201 -0.016848 -0.013826 14 C 0.004182 -0.080694 -0.007755 0.071836 -0.020962 -0.146584 15 H 0.000712 0.004981 -0.043895 -0.010430 0.044859 0.001561 16 H -0.000093 -0.008360 -0.021054 -0.011854 -0.026279 0.000403 17 H 0.000837 -0.000634 0.035410 -0.022484 -0.024488 0.000019 18 H -0.003300 -0.038420 0.399218 -0.012743 -0.017573 0.004083 19 H 0.017942 -0.033569 0.394722 -0.055544 0.018392 -0.001268 20 H -0.048870 0.460433 -0.089255 0.050485 -0.008020 -0.008640 21 H -0.037811 0.417730 -0.024276 -0.020474 0.004573 0.010961 22 H 0.469950 -0.058745 -0.013932 0.015226 -0.000914 -0.078539 23 H 0.422412 -0.048975 0.018629 -0.004806 0.003982 -0.039072 7 8 9 10 11 12 1 C -0.041616 -0.051842 -0.035374 -0.008444 0.000992 -0.001911 2 C 0.010202 0.002036 0.010471 0.016929 -0.006666 0.003011 3 C 0.007213 -0.018342 -0.051254 -0.025129 -0.012528 0.020746 4 C -0.035093 0.044361 0.137662 0.015133 -0.029377 -0.037801 5 C -0.041253 -0.077813 0.378415 0.062754 0.027670 -0.010774 6 C 0.461008 0.445371 -0.064895 -0.006387 -0.000355 0.001037 7 H 0.548719 -0.031910 -0.002539 0.003909 0.000018 -0.000053 8 H -0.031910 0.570311 0.001927 -0.015202 0.000131 0.000408 9 O -0.002539 0.001927 8.175807 -0.062515 -0.001177 -0.000014 10 C 0.003909 -0.015202 -0.062515 5.549300 0.405950 0.424187 11 H 0.000018 0.000131 -0.001177 0.405950 0.552503 -0.027347 12 H -0.000053 0.000408 -0.000014 0.424187 -0.027347 0.534834 13 H 0.000135 -0.001974 0.001191 0.371799 -0.030253 -0.029330 14 C -0.003888 0.007973 -0.026420 -0.197210 -0.015490 -0.021939 15 H 0.000016 -0.000000 0.000917 -0.020615 0.001268 0.000209 16 H -0.000010 -0.000004 -0.004728 0.025855 0.000127 0.000023 17 H -0.000002 0.000038 -0.010171 -0.005928 0.000279 0.002269 18 H -0.000056 -0.000369 -0.001220 0.005307 0.000082 -0.000339 19 H 0.000102 0.000069 -0.000313 0.008601 0.003861 0.000157 20 H 0.000083 -0.001654 -0.000578 -0.019271 0.000461 -0.000113 21 H -0.000298 0.000001 0.000139 0.005990 -0.000022 0.000026 22 H -0.005869 0.007021 0.001190 -0.004125 0.000021 0.000015 23 H -0.004142 -0.008748 -0.000760 0.000258 -0.000015 -0.000005 13 14 15 16 17 18 1 C 0.004919 0.004182 0.000712 -0.000093 0.000837 -0.003300 2 C -0.005069 -0.080694 0.004981 -0.008360 -0.000634 -0.038420 3 C -0.004562 -0.007755 -0.043895 -0.021054 0.035410 0.399218 4 C -0.000201 0.071836 -0.010430 -0.011854 -0.022484 -0.012743 5 C -0.016848 -0.020962 0.044859 -0.026279 -0.024488 -0.017573 6 C -0.013826 -0.146584 0.001561 0.000403 0.000019 0.004083 7 H 0.000135 -0.003888 0.000016 -0.000010 -0.000002 -0.000056 8 H -0.001974 0.007973 -0.000000 -0.000004 0.000038 -0.000369 9 O 0.001191 -0.026420 0.000917 -0.004728 -0.010171 -0.001220 10 C 0.371799 -0.197210 -0.020615 0.025855 -0.005928 0.005307 11 H -0.030253 -0.015490 0.001268 0.000127 0.000279 0.000082 12 H -0.029330 -0.021939 0.000209 0.000023 0.002269 -0.000339 13 H 0.574589 0.033430 0.000071 -0.000476 -0.000061 -0.000384 14 C 0.033430 5.677249 0.385592 0.417774 0.399168 0.001575 15 H 0.000071 0.385592 0.570293 -0.031183 -0.031024 0.000278 16 H -0.000476 0.417774 -0.031183 0.543923 -0.023747 0.003219 17 H -0.000061 0.399168 -0.031024 -0.023747 0.531361 0.000006 18 H -0.000384 0.001575 0.000278 0.003219 0.000006 0.584756 19 H -0.000317 -0.009872 0.002609 0.000218 0.000043 -0.035207 20 H -0.002372 0.006487 0.000035 0.000015 0.000006 0.007085 21 H 0.000101 -0.002751 -0.000032 0.000013 0.000015 -0.007123 22 H -0.000163 0.008744 0.000003 -0.000007 0.000004 0.000858 23 H 0.000003 -0.000462 -0.000001 -0.000001 -0.000004 -0.000002 19 20 21 22 23 1 C 0.017942 -0.048870 -0.037811 0.469950 0.422412 2 C -0.033569 0.460433 0.417730 -0.058745 -0.048975 3 C 0.394722 -0.089255 -0.024276 -0.013932 0.018629 4 C -0.055544 0.050485 -0.020474 0.015226 -0.004806 5 C 0.018392 -0.008020 0.004573 -0.000914 0.003982 6 C -0.001268 -0.008640 0.010961 -0.078539 -0.039072 7 H 0.000102 0.000083 -0.000298 -0.005869 -0.004142 8 H 0.000069 -0.001654 0.000001 0.007021 -0.008748 9 O -0.000313 -0.000578 0.000139 0.001190 -0.000760 10 C 0.008601 -0.019271 0.005990 -0.004125 0.000258 11 H 0.003861 0.000461 -0.000022 0.000021 -0.000015 12 H 0.000157 -0.000113 0.000026 0.000015 -0.000005 13 H -0.000317 -0.002372 0.000101 -0.000163 0.000003 14 C -0.009872 0.006487 -0.002751 0.008744 -0.000462 15 H 0.002609 0.000035 -0.000032 0.000003 -0.000001 16 H 0.000218 0.000015 0.000013 -0.000007 -0.000001 17 H 0.000043 0.000006 0.000015 0.000004 -0.000004 18 H -0.035207 0.007085 -0.007123 0.000858 -0.000002 19 H 0.594473 -0.006198 -0.004140 0.000076 -0.000512 20 H -0.006198 0.587949 -0.036947 0.006729 -0.005891 21 H -0.004140 -0.036947 0.594357 -0.006733 -0.004621 22 H 0.000076 0.006729 -0.006733 0.583801 -0.037798 23 H -0.000512 -0.005891 -0.004621 -0.037798 0.600312 Mulliken charges: 1 1 C -0.174174 2 C -0.311834 3 C -0.238126 4 C 0.502831 5 C 0.282076 6 C -0.327390 7 H 0.135325 8 H 0.128211 9 O -0.445760 10 C -0.531146 11 H 0.129867 12 H 0.142705 13 H 0.119599 14 C -0.479984 15 H 0.123776 16 H 0.136228 17 H 0.149086 18 H 0.110270 19 H 0.105674 20 H 0.108042 21 H 0.111322 22 H 0.113184 23 H 0.110219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049228 2 C -0.092471 3 C -0.022181 4 C 0.502831 5 C 0.282076 6 C -0.063854 9 O -0.445760 10 C -0.138976 14 C -0.070893 Electronic spatial extent (au): = 1179.3594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6439 Y= -2.5006 Z= 0.7734 Tot= 3.0908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3411 YY= -63.9380 ZZ= -56.4616 XY= -3.9275 XZ= 0.9014 YZ= 1.4633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9058 YY= -4.6911 ZZ= 2.7853 XY= -3.9275 XZ= 0.9014 YZ= 1.4633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= -10.2747 ZZZ= -1.6270 XYY= -7.1269 XXY= 0.7941 XXZ= 1.9666 XZZ= -0.6337 YZZ= 3.2727 YYZ= 2.8852 XYZ= 0.8788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -810.1111 YYYY= -564.1892 ZZZZ= -284.4723 XXXY= 4.6225 XXXZ= 2.3147 YYYX= -17.9217 YYYZ= 3.7971 ZZZX= -2.1406 ZZZY= -1.5399 XXYY= -225.7882 XXZZ= -182.5113 YYZZ= -138.8610 XXYZ= 2.6729 YYXZ= 5.2033 ZZXY= 3.7591 N-N= 4.853360708346D+02 E-N=-1.873721340296D+03 KE= 3.865173838273D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011594646 -0.006660066 -0.001632731 2 6 -0.009910701 -0.004522804 0.005789444 3 6 -0.004370547 -0.011421624 0.009418825 4 6 0.011232742 -0.002957456 0.008218243 5 6 -0.000391741 0.007603695 -0.008951302 6 6 -0.007086858 0.002642737 -0.012792927 7 1 0.003248915 0.003640045 0.015241684 8 1 0.004794357 -0.009593803 -0.001534739 9 8 0.003668770 -0.001423784 -0.000433303 10 6 -0.007919076 0.015578445 0.004200467 11 1 -0.000160478 -0.001558869 -0.012688824 12 1 -0.006624051 -0.010778523 0.003976272 13 1 0.011884922 -0.002918250 0.003109072 14 6 0.013551153 -0.001165232 0.002158437 15 1 -0.003950744 0.001299674 -0.011972401 16 1 -0.005217292 0.011851131 0.004745934 17 1 -0.009354915 -0.011272576 0.002150897 18 1 -0.003713882 0.010436774 0.003926800 19 1 0.002159910 0.000454092 -0.012427400 20 1 0.005462685 -0.009836112 -0.004265130 21 1 0.006717682 0.011474599 -0.003380397 22 1 -0.005823906 0.010298915 0.003727672 23 1 0.013397700 -0.001171008 0.003415407 ------------------------------------------------------------------- Cartesian Forces: Max 0.015578445 RMS 0.007690462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015187796 RMS 0.004427752 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00437 0.00470 0.00561 Eigenvalues --- 0.00780 0.02242 0.02612 0.03827 0.04280 Eigenvalues --- 0.04555 0.04725 0.04961 0.05004 0.05229 Eigenvalues --- 0.05278 0.05391 0.05393 0.05511 0.05941 Eigenvalues --- 0.06917 0.07299 0.07992 0.07995 0.08509 Eigenvalues --- 0.08843 0.09234 0.10282 0.12088 0.13247 Eigenvalues --- 0.15368 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16954 0.20347 0.24960 Eigenvalues --- 0.27085 0.27771 0.28181 0.28201 0.28415 Eigenvalues --- 0.28863 0.29337 0.29986 0.31883 0.31902 Eigenvalues --- 0.31937 0.31990 0.31993 0.31996 0.32077 Eigenvalues --- 0.32120 0.32145 0.32153 0.32157 0.32168 Eigenvalues --- 0.32197 0.32334 0.99653 RFO step: Lambda=-8.98022200D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01810702 RMS(Int)= 0.00026475 Iteration 2 RMS(Cart)= 0.00026669 RMS(Int)= 0.00014580 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 -0.00222 0.00000 -0.00777 -0.00787 2.88985 R2 2.89523 0.00275 0.00000 0.00928 0.00929 2.90452 R3 2.10960 -0.01239 0.00000 -0.03772 -0.03772 2.07188 R4 2.11023 -0.01377 0.00000 -0.04198 -0.04198 2.06826 R5 2.90103 -0.00156 0.00000 -0.00612 -0.00618 2.89485 R6 2.10704 -0.01201 0.00000 -0.03644 -0.03644 2.07060 R7 2.11058 -0.01366 0.00000 -0.04167 -0.04167 2.06892 R8 2.91512 0.00366 0.00000 0.01232 0.01231 2.92743 R9 2.10863 -0.01165 0.00000 -0.03543 -0.03543 2.07320 R10 2.10852 -0.01247 0.00000 -0.03790 -0.03790 2.07062 R11 2.88989 0.00528 0.00000 0.01783 0.01793 2.90781 R12 2.91239 0.00054 0.00000 0.00183 0.00183 2.91422 R13 2.91701 -0.00560 0.00000 -0.01923 -0.01923 2.89778 R14 2.87209 0.00066 0.00000 0.00295 0.00302 2.87511 R15 2.28778 0.00292 0.00000 0.00291 0.00291 2.29069 R16 2.10856 -0.01519 0.00000 -0.04618 -0.04618 2.06238 R17 2.10624 -0.01079 0.00000 -0.03267 -0.03267 2.07358 R18 2.10486 -0.01262 0.00000 -0.03813 -0.03813 2.06672 R19 2.10557 -0.01321 0.00000 -0.03997 -0.03997 2.06560 R20 2.10237 -0.01262 0.00000 -0.03798 -0.03798 2.06440 R21 2.10538 -0.01237 0.00000 -0.03740 -0.03740 2.06798 R22 2.10579 -0.01374 0.00000 -0.04158 -0.04158 2.06421 R23 2.10565 -0.01467 0.00000 -0.04439 -0.04439 2.06126 A1 1.93280 0.00090 0.00000 0.00975 0.00966 1.94247 A2 1.90970 -0.00029 0.00000 -0.00633 -0.00631 1.90339 A3 1.92215 0.00054 0.00000 0.01212 0.01207 1.93422 A4 1.90817 -0.00071 0.00000 -0.00722 -0.00719 1.90098 A5 1.92012 -0.00003 0.00000 0.00199 0.00181 1.92193 A6 1.86975 -0.00048 0.00000 -0.01120 -0.01118 1.85857 A7 1.93099 0.00027 0.00000 0.00045 0.00026 1.93125 A8 1.91829 -0.00068 0.00000 -0.00569 -0.00563 1.91265 A9 1.91280 0.00102 0.00000 0.01198 0.01204 1.92483 A10 1.92692 -0.00002 0.00000 0.00043 0.00048 1.92740 A11 1.91497 -0.00030 0.00000 -0.00182 -0.00180 1.91317 A12 1.85852 -0.00030 0.00000 -0.00543 -0.00544 1.85308 A13 1.99041 0.00069 0.00000 0.01092 0.01089 2.00130 A14 1.88171 0.00090 0.00000 0.00728 0.00735 1.88906 A15 1.91312 0.00090 0.00000 0.01209 0.01214 1.92526 A16 1.90134 -0.00101 0.00000 -0.01132 -0.01141 1.88993 A17 1.91375 -0.00131 0.00000 -0.01316 -0.01327 1.90048 A18 1.85865 -0.00021 0.00000 -0.00686 -0.00706 1.85159 A19 1.90740 0.00104 0.00000 0.00992 0.00994 1.91734 A20 1.94823 -0.00169 0.00000 -0.01144 -0.01147 1.93676 A21 1.90522 0.00065 0.00000 0.00529 0.00528 1.91051 A22 1.89080 -0.00033 0.00000 -0.00895 -0.00895 1.88185 A23 1.92134 -0.00092 0.00000 -0.00274 -0.00280 1.91855 A24 1.89080 0.00122 0.00000 0.00774 0.00778 1.89858 A25 2.05424 -0.00351 0.00000 -0.01040 -0.01089 2.04335 A26 2.12935 -0.00035 0.00000 -0.00158 -0.00234 2.12700 A27 2.09862 0.00392 0.00000 0.01480 0.01402 2.11264 A28 1.94825 0.00231 0.00000 0.01940 0.01952 1.96777 A29 1.91859 0.00375 0.00000 0.03360 0.03371 1.95230 A30 1.92274 -0.00209 0.00000 -0.01416 -0.01401 1.90873 A31 1.91684 -0.00454 0.00000 -0.03308 -0.03349 1.88334 A32 1.88717 0.00019 0.00000 -0.00681 -0.00691 1.88025 A33 1.86832 0.00020 0.00000 -0.00074 -0.00091 1.86741 A34 1.93866 -0.00296 0.00000 -0.02022 -0.02027 1.91838 A35 1.94024 -0.00110 0.00000 -0.00613 -0.00621 1.93403 A36 1.96733 0.00113 0.00000 0.00907 0.00909 1.97642 A37 1.87625 0.00156 0.00000 0.00473 0.00457 1.88083 A38 1.86924 0.00095 0.00000 0.00504 0.00508 1.87432 A39 1.86759 0.00063 0.00000 0.00875 0.00875 1.87634 A40 1.93742 -0.00332 0.00000 -0.01771 -0.01774 1.91967 A41 1.94793 -0.00020 0.00000 -0.00269 -0.00273 1.94520 A42 1.95392 -0.00100 0.00000 -0.00636 -0.00639 1.94753 A43 1.87300 0.00198 0.00000 0.01252 0.01250 1.88550 A44 1.86930 0.00266 0.00000 0.01857 0.01854 1.88784 A45 1.87820 0.00021 0.00000 -0.00232 -0.00235 1.87585 D1 -1.00048 0.00109 0.00000 0.01919 0.01924 -0.98124 D2 1.13203 0.00078 0.00000 0.01620 0.01624 1.14827 D3 -3.11438 0.00062 0.00000 0.01332 0.01337 -3.10102 D4 1.10409 0.00059 0.00000 0.01228 0.01229 1.11638 D5 -3.04658 0.00028 0.00000 0.00930 0.00929 -3.03729 D6 -1.00981 0.00012 0.00000 0.00641 0.00641 -1.00339 D7 -3.12825 0.00016 0.00000 0.00201 0.00195 -3.12629 D8 -0.99573 -0.00015 0.00000 -0.00098 -0.00104 -0.99678 D9 1.04104 -0.00031 0.00000 -0.00386 -0.00392 1.03712 D10 0.92225 0.00020 0.00000 -0.01747 -0.01768 0.90457 D11 3.05381 -0.00140 0.00000 -0.02300 -0.02288 3.03092 D12 -1.17459 -0.00015 0.00000 -0.01209 -0.01216 -1.18675 D13 -1.18324 0.00044 0.00000 -0.01109 -0.01124 -1.19448 D14 0.94832 -0.00115 0.00000 -0.01662 -0.01644 0.93187 D15 3.00310 0.00010 0.00000 -0.00570 -0.00572 2.99738 D16 3.05121 0.00146 0.00000 0.00562 0.00545 3.05666 D17 -1.10042 -0.00014 0.00000 0.00009 0.00025 -1.10018 D18 0.95436 0.00111 0.00000 0.01100 0.01097 0.96533 D19 0.99381 -0.00063 0.00000 -0.01267 -0.01269 0.98113 D20 -1.11990 -0.00044 0.00000 -0.01054 -0.01055 -1.13044 D21 -3.13637 -0.00116 0.00000 -0.01277 -0.01274 3.13408 D22 -1.13364 0.00006 0.00000 -0.00608 -0.00608 -1.13972 D23 3.03584 0.00025 0.00000 -0.00394 -0.00394 3.03190 D24 1.01937 -0.00047 0.00000 -0.00617 -0.00614 1.01323 D25 3.10643 0.00062 0.00000 0.00138 0.00134 3.10777 D26 0.99272 0.00081 0.00000 0.00352 0.00348 0.99620 D27 -1.02375 0.00009 0.00000 0.00129 0.00129 -1.02246 D28 -0.85857 -0.00001 0.00000 0.01172 0.01174 -0.84683 D29 1.23263 -0.00079 0.00000 -0.00013 -0.00016 1.23248 D30 -2.96078 0.00009 0.00000 0.00580 0.00575 -2.95503 D31 1.24420 0.00088 0.00000 0.02010 0.02006 1.26426 D32 -2.94778 0.00009 0.00000 0.00825 0.00816 -2.93962 D33 -0.85801 0.00097 0.00000 0.01418 0.01408 -0.84394 D34 -3.01123 -0.00067 0.00000 -0.00189 -0.00177 -3.01300 D35 -0.92003 -0.00146 0.00000 -0.01373 -0.01366 -0.93369 D36 1.16974 -0.00058 0.00000 -0.00780 -0.00775 1.16199 D37 0.80223 -0.00191 0.00000 -0.03218 -0.03204 0.77020 D38 -2.38678 -0.00044 0.00000 0.03665 0.03642 -2.35036 D39 -1.32398 -0.00028 0.00000 -0.01871 -0.01850 -1.34248 D40 1.77020 0.00119 0.00000 0.05012 0.04996 1.82016 D41 2.89456 -0.00103 0.00000 -0.02118 -0.02102 2.87354 D42 -0.29445 0.00043 0.00000 0.04765 0.04744 -0.24701 D43 1.05350 0.00043 0.00000 0.00906 0.00894 1.06243 D44 -3.14123 -0.00030 0.00000 -0.00250 -0.00253 3.13943 D45 -1.04437 0.00052 0.00000 0.01067 0.01061 -1.03376 D46 -3.12873 0.00047 0.00000 0.00846 0.00848 -3.12025 D47 -1.04027 -0.00026 0.00000 -0.00310 -0.00299 -1.04326 D48 1.05659 0.00056 0.00000 0.01006 0.01015 1.06674 D49 -1.04476 -0.00012 0.00000 0.00449 0.00443 -1.04033 D50 1.04370 -0.00085 0.00000 -0.00707 -0.00703 1.03666 D51 3.14056 -0.00004 0.00000 0.00610 0.00611 -3.13652 D52 -1.01621 0.00074 0.00000 0.00407 0.00408 -1.01213 D53 1.07242 0.00087 0.00000 0.00617 0.00618 1.07860 D54 -3.10416 0.00029 0.00000 -0.00316 -0.00315 -3.10731 D55 -3.10986 -0.00038 0.00000 -0.00972 -0.00974 -3.11960 D56 -1.02122 -0.00025 0.00000 -0.00762 -0.00764 -1.02886 D57 1.08538 -0.00083 0.00000 -0.01695 -0.01697 1.06841 D58 1.10868 -0.00018 0.00000 -0.00192 -0.00192 1.10676 D59 -3.08588 -0.00005 0.00000 0.00018 0.00019 -3.08569 D60 -0.97927 -0.00063 0.00000 -0.00916 -0.00915 -0.98841 D61 -0.85695 0.00187 0.00000 0.03408 0.03398 -0.82297 D62 -2.98951 -0.00129 0.00000 0.00129 0.00168 -2.98783 D63 1.26067 0.00085 0.00000 0.02407 0.02405 1.28471 D64 2.33119 0.00055 0.00000 -0.03303 -0.03342 2.29777 D65 0.19863 -0.00261 0.00000 -0.06582 -0.06572 0.13291 D66 -1.83438 -0.00048 0.00000 -0.04304 -0.04336 -1.87774 Item Value Threshold Converged? Maximum Force 0.015188 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.063192 0.001800 NO RMS Displacement 0.018083 0.001200 NO Predicted change in Energy=-4.717741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007327 0.002610 0.008825 2 6 0 -0.004549 -0.005571 1.538043 3 6 0 1.429826 0.003443 2.075794 4 6 0 2.300236 1.183440 1.575999 5 6 0 2.174826 1.314889 0.048014 6 6 0 0.777969 1.202466 -0.544390 7 1 0 0.876624 1.157702 -1.630367 8 1 0 0.239652 2.129255 -0.309182 9 8 0 3.143634 1.478514 -0.661926 10 6 0 1.838648 2.514278 2.203691 11 1 0 1.934629 2.465922 3.292059 12 1 0 2.455804 3.344681 1.851054 13 1 0 0.798183 2.759248 1.978232 14 6 0 3.764056 0.937521 1.960949 15 1 0 3.851213 0.821562 3.045618 16 1 0 4.153729 0.031380 1.491638 17 1 0 4.404068 1.766118 1.655021 18 1 0 1.914985 -0.933557 1.775360 19 1 0 1.425193 0.005250 3.171508 20 1 0 -0.558353 0.863207 1.911028 21 1 0 -0.532437 -0.888034 1.913850 22 1 0 0.454605 -0.922791 -0.354941 23 1 0 -1.030997 0.011845 -0.378333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529242 0.000000 3 C 2.517493 1.531891 0.000000 4 C 3.029066 2.593689 1.549129 0.000000 5 C 2.546646 2.951859 2.527213 1.538748 0.000000 6 C 1.537008 2.531445 2.954309 2.610308 1.521443 7 H 2.191474 3.488336 3.920966 3.508292 2.127674 8 H 2.164428 2.833612 3.409356 2.948641 2.129714 9 O 3.543552 4.117454 3.550787 2.409710 1.212180 10 C 3.812289 3.192194 2.547113 1.542139 2.489677 11 H 4.540786 3.597953 2.792477 2.173313 3.450565 12 H 4.542056 4.168394 3.502430 2.184221 2.729462 13 H 3.482307 2.912450 2.828948 2.213848 2.776158 14 C 4.348354 3.907769 2.516808 1.533438 2.515429 15 H 4.978065 4.221828 2.733677 2.167087 3.469766 16 H 4.417459 4.158701 2.785977 2.183986 2.765412 17 H 5.027955 4.752733 3.482842 2.184461 2.784888 18 H 2.773507 2.145248 1.097091 2.160981 2.847236 19 H 3.471987 2.170827 1.095726 2.167828 3.468907 20 H 2.159313 1.095715 2.172371 2.895915 3.338428 21 H 2.167512 1.094823 2.161350 3.525504 3.957712 22 H 1.096391 2.153021 2.778028 3.401631 2.851095 23 H 1.094475 2.174027 3.475408 4.035983 3.486688 6 7 8 9 10 6 C 0.000000 7 H 1.091367 0.000000 8 H 1.097290 1.759312 0.000000 9 O 2.384615 2.485987 2.996833 0.000000 10 C 3.224569 4.179209 3.003259 3.314749 0.000000 11 H 4.201491 5.202028 3.994401 4.250961 1.093662 12 H 3.625241 4.404200 3.324939 3.204803 1.093071 13 H 2.964388 3.948808 2.437439 3.756575 1.092432 14 C 3.906871 4.613382 4.358343 2.749013 2.500457 15 H 4.741105 5.552117 5.099816 3.831206 2.761259 16 H 4.112494 4.664218 4.792080 2.784300 3.468632 17 H 4.278283 4.858683 4.618694 2.653235 2.728033 18 H 3.352110 4.129229 4.066064 3.642531 3.475178 19 H 3.957288 4.968609 4.246424 4.451827 2.720816 20 H 2.816014 3.832410 2.677503 4.550100 2.925287 21 H 3.482858 4.328043 3.826490 5.074315 4.157136 22 H 2.158049 2.476543 3.059949 3.618202 4.502846 23 H 2.171984 2.553350 2.470376 4.433857 4.600422 11 12 13 14 15 11 H 0.000000 12 H 1.766447 0.000000 13 H 1.761730 1.762559 0.000000 14 C 2.730323 2.741901 3.480717 0.000000 15 H 2.537311 3.120943 3.770269 1.094326 0.000000 16 H 3.754053 3.740334 4.351749 1.092333 1.769395 17 H 3.044298 2.515159 3.754088 1.090770 1.769632 18 H 3.722528 4.312950 3.863315 2.637128 2.905680 19 H 2.515743 3.735982 3.066195 2.793719 2.562769 20 H 3.269695 3.904671 2.332312 4.323337 4.553384 21 H 4.385761 5.181641 3.882957 4.668482 4.839422 22 H 5.193694 5.204088 4.372545 4.447086 5.113073 23 H 5.318761 5.313732 4.055554 5.414948 6.017895 16 17 18 19 20 16 H 0.000000 17 H 1.760307 0.000000 18 H 2.454297 3.673998 0.000000 19 H 3.204303 3.778106 1.752279 0.000000 20 H 4.803284 5.050388 3.060092 2.501871 0.000000 21 H 4.794135 5.610757 2.451759 2.492384 1.751435 22 H 4.243090 5.183478 2.582829 3.773479 3.057857 23 H 5.511674 6.062338 3.769746 4.316745 2.487847 21 22 23 21 H 0.000000 22 H 2.474443 0.000000 23 H 2.512458 1.755308 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153099 0.218463 -0.262667 2 6 0 -1.642852 -1.214042 -0.100921 3 6 0 -0.210183 -1.340085 -0.628428 4 6 0 0.805476 -0.366516 0.019955 5 6 0 0.233099 1.061815 0.020560 6 6 0 -1.222305 1.224451 0.433037 7 1 0 -1.515158 2.256144 0.230731 8 1 0 -1.279641 1.081954 1.519524 9 8 0 0.898948 2.018250 -0.312991 10 6 0 1.091335 -0.761064 1.483106 11 1 0 1.521105 -1.766038 1.520790 12 1 0 1.809808 -0.073867 1.937374 13 1 0 0.197501 -0.764428 2.111164 14 6 0 2.121123 -0.401928 -0.766970 15 1 0 2.517667 -1.421682 -0.787073 16 1 0 1.978170 -0.074327 -1.799168 17 1 0 2.874463 0.247103 -0.318621 18 1 0 -0.224623 -1.152848 -1.709326 19 1 0 0.152404 -2.366426 -0.502860 20 1 0 -1.688516 -1.503218 0.954960 21 1 0 -2.294518 -1.911848 -0.636677 22 1 0 -2.204760 0.461635 -1.330501 23 1 0 -3.171048 0.315273 0.127570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1247215 1.6075015 1.2039953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.3064063561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.25D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 -0.003118 0.000171 0.007632 Ang= -0.94 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. SCF Done: E(RB3LYP) = -388.636594419 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167095 -0.001399568 0.000362839 2 6 -0.000137883 0.000777005 0.000265713 3 6 -0.001960709 -0.002136288 0.000050851 4 6 0.003078258 0.000728502 0.000928002 5 6 0.000519448 -0.004935171 -0.001577965 6 6 -0.001227574 0.002142821 -0.001118164 7 1 0.000545318 0.000096912 0.000562276 8 1 -0.000229559 -0.000325665 0.000355093 9 8 -0.000959066 0.001329792 0.000402043 10 6 -0.002164947 0.003284104 0.001009161 11 1 0.000305650 -0.000443583 -0.000248982 12 1 0.000095344 -0.000595973 0.000047261 13 1 0.000542946 -0.000836912 -0.000086709 14 6 0.001354158 -0.000272769 0.001193972 15 1 -0.000557572 0.000099165 -0.000420794 16 1 -0.000477642 0.000490286 -0.000168127 17 1 -0.000600044 -0.000313964 -0.000467797 18 1 0.000109694 0.000547881 0.000148148 19 1 0.000516307 0.000757346 -0.000585955 20 1 0.000192429 -0.000257487 0.000105111 21 1 0.000598996 0.000414854 -0.000410674 22 1 -0.000343139 0.000217848 -0.000183098 23 1 0.000966684 0.000630864 -0.000162207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935171 RMS 0.001125586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872554 RMS 0.000421109 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.64D-03 DEPred=-4.72D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8134D-01 Trust test= 9.84D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00444 0.00477 0.00554 Eigenvalues --- 0.00790 0.02199 0.02618 0.03735 0.04217 Eigenvalues --- 0.04512 0.04722 0.04929 0.05000 0.05202 Eigenvalues --- 0.05351 0.05473 0.05502 0.05534 0.05883 Eigenvalues --- 0.06967 0.07349 0.08004 0.08098 0.08570 Eigenvalues --- 0.08946 0.09485 0.10402 0.12136 0.13256 Eigenvalues --- 0.15409 0.15799 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.17176 0.20365 0.25018 Eigenvalues --- 0.26967 0.27796 0.27906 0.28204 0.28330 Eigenvalues --- 0.28876 0.29234 0.29993 0.31240 0.31891 Eigenvalues --- 0.31948 0.31968 0.31991 0.31999 0.32083 Eigenvalues --- 0.32109 0.32145 0.32155 0.32157 0.32166 Eigenvalues --- 0.32240 0.32337 0.99716 RFO step: Lambda=-7.59149663D-04 EMin= 2.29993854D-03 Quartic linear search produced a step of 0.01719. Iteration 1 RMS(Cart)= 0.02713843 RMS(Int)= 0.00085220 Iteration 2 RMS(Cart)= 0.00086032 RMS(Int)= 0.00055326 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00055326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88985 0.00022 -0.00014 0.00257 0.00204 2.89189 R2 2.90452 -0.00017 0.00016 -0.00002 0.00010 2.90462 R3 2.07188 -0.00027 -0.00065 -0.00458 -0.00523 2.06665 R4 2.06826 -0.00084 -0.00072 -0.00683 -0.00755 2.06071 R5 2.89485 -0.00029 -0.00011 0.00106 0.00062 2.89548 R6 2.07060 -0.00026 -0.00063 -0.00444 -0.00507 2.06554 R7 2.06892 -0.00076 -0.00072 -0.00655 -0.00727 2.06164 R8 2.92743 0.00055 0.00021 0.00376 0.00399 2.93142 R9 2.07320 -0.00046 -0.00061 -0.00496 -0.00557 2.06763 R10 2.07062 -0.00059 -0.00065 -0.00561 -0.00626 2.06436 R11 2.90781 0.00103 0.00031 0.00265 0.00336 2.91118 R12 2.91422 0.00187 0.00003 0.00688 0.00691 2.92113 R13 2.89778 -0.00023 -0.00033 -0.00274 -0.00307 2.89471 R14 2.87511 0.00005 0.00005 -0.00221 -0.00181 2.87330 R15 2.29069 -0.00082 0.00005 -0.00055 -0.00050 2.29019 R16 2.06238 -0.00051 -0.00079 -0.00620 -0.00699 2.05539 R17 2.07358 -0.00009 -0.00056 -0.00350 -0.00406 2.06952 R18 2.06672 -0.00020 -0.00066 -0.00441 -0.00506 2.06166 R19 2.06560 -0.00041 -0.00069 -0.00526 -0.00594 2.05966 R20 2.06440 -0.00069 -0.00065 -0.00592 -0.00657 2.05783 R21 2.06798 -0.00047 -0.00064 -0.00519 -0.00583 2.06214 R22 2.06421 -0.00050 -0.00071 -0.00570 -0.00642 2.05779 R23 2.06126 -0.00046 -0.00076 -0.00584 -0.00660 2.05466 A1 1.94247 -0.00018 0.00017 -0.00158 -0.00169 1.94077 A2 1.90339 0.00017 -0.00011 0.00520 0.00530 1.90870 A3 1.93422 0.00047 0.00021 0.00291 0.00305 1.93727 A4 1.90098 0.00020 -0.00012 0.00165 0.00151 1.90248 A5 1.92193 -0.00060 0.00003 -0.00750 -0.00728 1.91465 A6 1.85857 -0.00003 -0.00019 -0.00050 -0.00075 1.85783 A7 1.93125 0.00049 0.00000 0.00821 0.00806 1.93931 A8 1.91265 -0.00001 -0.00010 -0.00090 -0.00100 1.91166 A9 1.92483 -0.00020 0.00021 -0.00122 -0.00091 1.92392 A10 1.92740 -0.00021 0.00001 -0.00336 -0.00341 1.92399 A11 1.91317 -0.00024 -0.00003 -0.00251 -0.00240 1.91077 A12 1.85308 0.00015 -0.00009 -0.00067 -0.00080 1.85228 A13 2.00130 -0.00024 0.00019 -0.00134 -0.00143 1.99988 A14 1.88906 0.00032 0.00013 0.00695 0.00730 1.89636 A15 1.92526 0.00048 0.00021 0.00339 0.00350 1.92876 A16 1.88993 -0.00009 -0.00020 -0.00123 -0.00141 1.88852 A17 1.90048 -0.00053 -0.00023 -0.00942 -0.00951 1.89098 A18 1.85159 0.00007 -0.00012 0.00201 0.00181 1.85340 A19 1.91734 -0.00048 0.00017 -0.01458 -0.01415 1.90319 A20 1.93676 -0.00032 -0.00020 -0.00553 -0.00592 1.93084 A21 1.91051 0.00035 0.00009 0.00724 0.00729 1.91780 A22 1.88185 0.00016 -0.00015 0.00032 0.00008 1.88193 A23 1.91855 0.00019 -0.00005 0.00598 0.00572 1.92427 A24 1.89858 0.00012 0.00013 0.00675 0.00698 1.90557 A25 2.04335 0.00023 -0.00019 -0.00816 -0.01047 2.03288 A26 2.12700 0.00019 -0.00004 0.00587 0.00169 2.12869 A27 2.11264 -0.00039 0.00024 0.00515 0.00127 2.11390 A28 1.96777 -0.00028 0.00034 -0.01083 -0.01012 1.95764 A29 1.95230 0.00042 0.00058 0.01111 0.01153 1.96383 A30 1.90873 -0.00026 -0.00024 -0.00365 -0.00397 1.90476 A31 1.88334 -0.00033 -0.00058 -0.00465 -0.00545 1.87789 A32 1.88025 0.00032 -0.00012 0.00328 0.00314 1.88340 A33 1.86741 0.00015 -0.00002 0.00535 0.00537 1.87278 A34 1.91838 -0.00057 -0.00035 -0.00619 -0.00655 1.91183 A35 1.93403 -0.00027 -0.00011 -0.00195 -0.00206 1.93197 A36 1.97642 -0.00076 0.00016 -0.00365 -0.00350 1.97292 A37 1.88083 0.00037 0.00008 0.00230 0.00236 1.88319 A38 1.87432 0.00064 0.00009 0.00395 0.00402 1.87834 A39 1.87634 0.00067 0.00015 0.00622 0.00637 1.88271 A40 1.91967 -0.00044 -0.00030 -0.00337 -0.00368 1.91600 A41 1.94520 -0.00043 -0.00005 -0.00373 -0.00379 1.94141 A42 1.94753 -0.00054 -0.00011 -0.00454 -0.00467 1.94286 A43 1.88550 0.00055 0.00021 0.00554 0.00575 1.89125 A44 1.88784 0.00066 0.00032 0.00735 0.00766 1.89550 A45 1.87585 0.00030 -0.00004 -0.00052 -0.00059 1.87526 D1 -0.98124 -0.00031 0.00033 0.01615 0.01669 -0.96455 D2 1.14827 -0.00027 0.00028 0.01672 0.01704 1.16531 D3 -3.10102 -0.00021 0.00023 0.01467 0.01496 -3.08606 D4 1.11638 -0.00007 0.00021 0.02061 0.02096 1.13734 D5 -3.03729 -0.00003 0.00016 0.02118 0.02132 -3.01597 D6 -1.00339 0.00003 0.00011 0.01912 0.01923 -0.98416 D7 -3.12629 0.00026 0.00003 0.02482 0.02506 -3.10123 D8 -0.99678 0.00030 -0.00002 0.02540 0.02541 -0.97137 D9 1.03712 0.00036 -0.00007 0.02334 0.02333 1.06044 D10 0.90457 0.00015 -0.00030 0.01406 0.01407 0.91864 D11 3.03092 -0.00017 -0.00039 0.00828 0.00801 3.03893 D12 -1.18675 0.00011 -0.00021 0.01940 0.01925 -1.16750 D13 -1.19448 -0.00007 -0.00019 0.00750 0.00755 -1.18692 D14 0.93187 -0.00039 -0.00028 0.00173 0.00149 0.93337 D15 2.99738 -0.00011 -0.00010 0.01285 0.01274 3.01012 D16 3.05666 0.00020 0.00009 0.01138 0.01168 3.06834 D17 -1.10018 -0.00012 0.00000 0.00561 0.00562 -1.09456 D18 0.96533 0.00015 0.00019 0.01672 0.01687 0.98220 D19 0.98113 0.00018 -0.00022 -0.01250 -0.01282 0.96830 D20 -1.13044 0.00021 -0.00018 -0.01513 -0.01544 -1.14588 D21 3.13408 -0.00032 -0.00022 -0.02333 -0.02374 3.11034 D22 -1.13972 0.00001 -0.00010 -0.01460 -0.01466 -1.15438 D23 3.03190 0.00004 -0.00007 -0.01724 -0.01727 3.01463 D24 1.01323 -0.00049 -0.00011 -0.02544 -0.02557 0.98766 D25 3.10777 0.00009 0.00002 -0.01033 -0.01029 3.09748 D26 0.99620 0.00012 0.00006 -0.01296 -0.01290 0.98330 D27 -1.02246 -0.00041 0.00002 -0.02116 -0.02120 -1.04367 D28 -0.84683 0.00008 0.00020 -0.01923 -0.01937 -0.86621 D29 1.23248 -0.00023 -0.00000 -0.03163 -0.03177 1.20070 D30 -2.95503 -0.00006 0.00010 -0.02204 -0.02211 -2.97714 D31 1.26426 0.00028 0.00034 -0.01210 -0.01198 1.25228 D32 -2.93962 -0.00004 0.00014 -0.02450 -0.02438 -2.96400 D33 -0.84394 0.00013 0.00024 -0.01491 -0.01471 -0.85865 D34 -3.01300 0.00004 -0.00003 -0.01531 -0.01553 -3.02852 D35 -0.93369 -0.00028 -0.00023 -0.02771 -0.02793 -0.96161 D36 1.16199 -0.00011 -0.00013 -0.01812 -0.01826 1.14373 D37 0.77020 0.00044 -0.00055 0.05698 0.05634 0.82654 D38 -2.35036 -0.00077 0.00063 -0.09722 -0.09653 -2.44688 D39 -1.34248 0.00103 -0.00032 0.07215 0.07170 -1.27078 D40 1.82016 -0.00018 0.00086 -0.08205 -0.08117 1.73899 D41 2.87354 0.00068 -0.00036 0.06049 0.05997 2.93351 D42 -0.24701 -0.00052 0.00082 -0.09371 -0.09289 -0.33991 D43 1.06243 0.00036 0.00015 0.02045 0.02047 1.08290 D44 3.13943 0.00029 -0.00004 0.01814 0.01797 -3.12578 D45 -1.03376 0.00044 0.00018 0.02222 0.02227 -1.01149 D46 -3.12025 -0.00033 0.00015 -0.00052 -0.00023 -3.12048 D47 -1.04326 -0.00040 -0.00005 -0.00283 -0.00272 -1.04598 D48 1.06674 -0.00025 0.00017 0.00125 0.00157 1.06832 D49 -1.04033 0.00005 0.00008 0.01056 0.01062 -1.02971 D50 1.03666 -0.00002 -0.00012 0.00826 0.00812 1.04479 D51 -3.13652 0.00013 0.00010 0.01234 0.01241 -3.12410 D52 -1.01213 -0.00007 0.00007 -0.01626 -0.01610 -1.02823 D53 1.07860 0.00004 0.00011 -0.01396 -0.01376 1.06484 D54 -3.10731 -0.00025 -0.00005 -0.02029 -0.02024 -3.12755 D55 -3.11960 0.00019 -0.00017 -0.00659 -0.00683 -3.12643 D56 -1.02886 0.00030 -0.00013 -0.00428 -0.00449 -1.03335 D57 1.06841 0.00001 -0.00029 -0.01061 -0.01098 1.05744 D58 1.10676 -0.00018 -0.00003 -0.01440 -0.01445 1.09231 D59 -3.08569 -0.00006 0.00000 -0.01209 -0.01211 -3.09780 D60 -0.98841 -0.00035 -0.00016 -0.01842 -0.01859 -1.00701 D61 -0.82297 -0.00062 0.00058 -0.05676 -0.05616 -0.87913 D62 -2.98783 -0.00073 0.00003 -0.06027 -0.06016 -3.04799 D63 1.28471 -0.00090 0.00041 -0.06582 -0.06525 1.21947 D64 2.29777 0.00059 -0.00057 0.09610 0.09532 2.39309 D65 0.13291 0.00047 -0.00113 0.09259 0.09132 0.22423 D66 -1.87774 0.00030 -0.00075 0.08704 0.08624 -1.79150 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.096208 0.001800 NO RMS Displacement 0.027367 0.001200 NO Predicted change in Energy=-4.156605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017527 0.015613 0.011680 2 6 0 0.000850 -0.011399 1.541656 3 6 0 1.436694 -0.011010 2.076497 4 6 0 2.312462 1.166390 1.573402 5 6 0 2.191224 1.263978 0.040755 6 6 0 0.784154 1.208675 -0.532801 7 1 0 0.871395 1.192009 -1.616836 8 1 0 0.273053 2.138440 -0.261424 9 8 0 3.145427 1.512714 -0.663775 10 6 0 1.822772 2.504366 2.172995 11 1 0 1.917070 2.473568 3.259458 12 1 0 2.427429 3.334348 1.807675 13 1 0 0.781625 2.720792 1.938476 14 6 0 3.772689 0.938786 1.976374 15 1 0 3.847510 0.855485 3.061853 16 1 0 4.165937 0.024624 1.534282 17 1 0 4.406065 1.758830 1.646933 18 1 0 1.920273 -0.947103 1.781491 19 1 0 1.438235 0.001600 3.168836 20 1 0 -0.547106 0.851427 1.928954 21 1 0 -0.524242 -0.894011 1.909762 22 1 0 0.417872 -0.911111 -0.372538 23 1 0 -1.039643 0.056369 -0.366160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530325 0.000000 3 C 2.525655 1.532221 0.000000 4 C 3.031849 2.594560 1.551240 0.000000 5 C 2.537290 2.945680 2.517768 1.540529 0.000000 6 C 1.537058 2.530912 2.953282 2.602615 1.520484 7 H 2.196851 3.490288 3.925242 3.500706 2.120079 8 H 2.159957 2.819042 3.382318 2.910439 2.129642 9 O 3.563962 4.132216 3.570798 2.412204 1.211914 10 C 3.775165 3.169710 2.546662 1.545797 2.494146 11 H 4.509131 3.577401 2.793436 2.169755 3.449394 12 H 4.496377 4.141627 3.499320 2.183608 2.732074 13 H 3.416018 2.869136 2.812634 2.211992 2.776801 14 C 4.367837 3.913898 2.523690 1.531813 2.520596 15 H 4.994742 4.226024 2.744772 2.160676 3.469465 16 H 4.451939 4.165249 2.782811 2.177276 2.768775 17 H 5.028024 4.748759 3.483394 2.177055 2.780326 18 H 2.795375 2.148778 1.094142 2.159621 2.827093 19 H 3.476646 2.171165 1.092413 2.160189 3.456223 20 H 2.157540 1.093034 2.168185 2.898749 3.351708 21 H 2.164922 1.090975 2.157025 3.522112 3.940033 22 H 1.093623 2.155813 2.801062 3.419380 2.836653 23 H 1.090480 2.174162 3.478987 4.028728 3.473096 6 7 8 9 10 6 C 0.000000 7 H 1.087667 0.000000 8 H 1.095141 1.758091 0.000000 9 O 2.384367 2.486443 2.967146 0.000000 10 C 3.174724 4.121919 2.908939 3.283299 0.000000 11 H 4.155079 5.149181 3.900220 4.221831 1.090983 12 H 3.563239 4.328756 3.217562 3.153083 1.089926 13 H 2.897191 3.871108 2.331811 3.717355 1.088957 14 C 3.911540 4.625234 4.323698 2.773669 2.508361 15 H 4.736078 5.555235 5.046473 3.847749 2.758340 16 H 4.136577 4.705990 4.779888 2.843819 3.470950 17 H 4.262881 4.844313 4.568121 2.643700 2.739702 18 H 3.360669 4.150250 4.050606 3.678455 3.474970 19 H 3.948033 4.963973 4.205998 4.459470 2.720920 20 H 2.821368 3.834158 2.669610 4.560082 2.899670 21 H 3.478405 4.328530 3.813854 5.087424 4.138445 22 H 2.157159 2.485372 3.055008 3.660506 4.485417 23 H 2.163750 2.550673 2.463566 4.441208 4.542402 11 12 13 14 15 11 H 0.000000 12 H 1.763259 0.000000 13 H 1.759360 1.761316 0.000000 14 C 2.728586 2.752617 3.481874 0.000000 15 H 2.526626 3.119992 3.760452 1.091239 0.000000 16 H 3.745792 3.748523 4.345833 1.088936 1.767823 17 H 3.050604 2.534382 3.761242 1.087277 1.769186 18 H 3.726309 4.311463 3.843776 2.650660 2.933068 19 H 2.519547 3.733426 3.055965 2.783874 2.558352 20 H 3.236316 3.876527 2.293500 4.320938 4.538295 21 H 4.372901 5.157693 3.843554 4.671958 4.847707 22 H 5.186042 5.178375 4.320164 4.493807 5.165106 23 H 5.265938 5.243214 3.965793 5.424450 6.022800 16 17 18 19 20 16 H 0.000000 17 H 1.754373 0.000000 18 H 2.459344 3.676866 0.000000 19 H 3.180039 3.769889 1.748463 0.000000 20 H 4.801264 5.043493 3.056863 2.490199 0.000000 21 H 4.794022 5.604871 2.448453 2.497740 1.745693 22 H 4.308080 5.206970 2.626470 3.796776 3.055256 23 H 5.541728 6.050343 3.792158 4.317299 2.478358 21 22 23 21 H 0.000000 22 H 2.469163 0.000000 23 H 2.519658 1.749402 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152698 0.238376 -0.262768 2 6 0 -1.654692 -1.198937 -0.095390 3 6 0 -0.222811 -1.351459 -0.618989 4 6 0 0.803345 -0.375689 0.014433 5 6 0 0.239356 1.056565 -0.047165 6 6 0 -1.199271 1.238825 0.410006 7 1 0 -1.476897 2.272731 0.217697 8 1 0 -1.229460 1.089797 1.494539 9 8 0 0.938905 2.010847 -0.309294 10 6 0 1.042757 -0.726496 1.500739 11 1 0 1.463557 -1.730277 1.575538 12 1 0 1.751553 -0.031723 1.951114 13 1 0 0.130906 -0.706141 2.095668 14 6 0 2.133065 -0.454936 -0.741884 15 1 0 2.517761 -1.475503 -0.706475 16 1 0 2.010555 -0.170572 -1.785872 17 1 0 2.875049 0.210710 -0.307664 18 1 0 -0.226616 -1.188521 -1.700923 19 1 0 0.133944 -2.372572 -0.465957 20 1 0 -1.703820 -1.482200 0.959158 21 1 0 -2.311519 -1.889986 -0.625726 22 1 0 -2.224104 0.475597 -1.327963 23 1 0 -3.156452 0.354379 0.147313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1293410 1.6095352 1.2042821 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.6457647436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.27D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.008121 0.003914 0.006536 Ang= 1.28 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. SCF Done: E(RB3LYP) = -388.635971132 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0044 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 0.000592315 0.000430847 -0.000079909 2 6 0.001323832 0.001003057 -0.000717074 3 6 -0.000310716 0.000703868 -0.000268339 4 6 0.000119149 -0.005040227 -0.001308097 5 6 -0.001517533 0.016588501 0.002525741 6 6 0.000738057 -0.005684181 0.000515801 7 1 -0.000521853 -0.000494697 -0.001980840 8 1 0.000754635 0.000844870 0.000365402 9 8 0.000637390 -0.005476112 -0.000607619 10 6 0.000253484 -0.000196950 -0.001055702 11 1 0.000335177 -0.000405707 0.001415581 12 1 0.000947325 0.001059829 -0.000546670 13 1 -0.000852099 0.000031766 -0.000144678 14 6 -0.001787074 0.000321275 0.000383424 15 1 0.000401040 -0.000191153 0.001301686 16 1 0.000564320 -0.001634435 -0.000624697 17 1 0.000910276 0.001460693 -0.000608171 18 1 0.000555864 -0.001187171 -0.000419235 19 1 -0.000453120 -0.000222715 0.001626414 20 1 -0.000663729 0.000960599 0.000530625 21 1 -0.000685289 -0.001532728 0.000328991 22 1 0.000505752 -0.001268006 -0.000434372 23 1 -0.001847203 -0.000071224 -0.000198261 ------------------------------------------------------------------- Cartesian Forces: Max 0.016588501 RMS 0.002463354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360806 RMS 0.000815439 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 6.23D-04 DEPred=-4.16D-04 R=-1.50D+00 Trust test=-1.50D+00 RLast= 3.00D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00461 0.00525 0.00646 Eigenvalues --- 0.01674 0.02291 0.03449 0.03751 0.04301 Eigenvalues --- 0.04482 0.04718 0.04934 0.04946 0.05160 Eigenvalues --- 0.05332 0.05442 0.05532 0.05581 0.05908 Eigenvalues --- 0.06923 0.07250 0.08040 0.08088 0.08417 Eigenvalues --- 0.08983 0.09340 0.10238 0.12107 0.13140 Eigenvalues --- 0.14701 0.15385 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.16047 0.17095 0.20356 0.23141 Eigenvalues --- 0.24723 0.27327 0.27830 0.28196 0.28291 Eigenvalues --- 0.28802 0.29117 0.29957 0.30206 0.31891 Eigenvalues --- 0.31941 0.31951 0.31992 0.31997 0.32059 Eigenvalues --- 0.32094 0.32147 0.32153 0.32160 0.32171 Eigenvalues --- 0.32198 0.32385 0.99719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.48460988D-03. DidBck=T Rises=T En-DIIS coefs: 0.38757 0.61243 Iteration 1 RMS(Cart)= 0.01793075 RMS(Int)= 0.00044942 Iteration 2 RMS(Cart)= 0.00050568 RMS(Int)= 0.00003326 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89189 0.00036 -0.00125 0.00030 -0.00097 2.89092 R2 2.90462 0.00050 -0.00006 0.00001 -0.00006 2.90456 R3 2.06665 0.00143 0.00320 -0.00042 0.00278 2.06943 R4 2.06071 0.00180 0.00462 -0.00159 0.00303 2.06374 R5 2.89548 0.00018 -0.00038 -0.00095 -0.00136 2.89411 R6 2.06554 0.00128 0.00310 -0.00051 0.00259 2.06812 R7 2.06164 0.00168 0.00445 -0.00150 0.00295 2.06460 R8 2.93142 0.00104 -0.00244 0.00318 0.00074 2.93216 R9 2.06763 0.00137 0.00341 -0.00087 0.00254 2.07017 R10 2.06436 0.00162 0.00383 -0.00102 0.00281 2.06717 R11 2.91118 -0.00009 -0.00206 0.00350 0.00147 2.91264 R12 2.92113 0.00008 -0.00423 0.00520 0.00097 2.92210 R13 2.89471 0.00021 0.00188 -0.00096 0.00092 2.89563 R14 2.87330 0.00047 0.00111 0.00081 0.00196 2.87526 R15 2.29019 -0.00027 0.00031 -0.00063 -0.00033 2.28986 R16 2.05539 0.00194 0.00428 -0.00080 0.00349 2.05888 R17 2.06952 0.00046 0.00249 -0.00071 0.00178 2.07129 R18 2.06166 0.00145 0.00310 -0.00026 0.00284 2.06450 R19 2.05966 0.00152 0.00364 -0.00076 0.00288 2.06254 R20 2.05783 0.00085 0.00402 -0.00194 0.00208 2.05991 R21 2.06214 0.00134 0.00357 -0.00099 0.00258 2.06473 R22 2.05779 0.00183 0.00393 -0.00074 0.00319 2.06098 R23 2.05466 0.00182 0.00404 -0.00072 0.00332 2.05797 A1 1.94077 -0.00010 0.00104 -0.00118 -0.00015 1.94062 A2 1.90870 -0.00013 -0.00325 0.00332 0.00011 1.90880 A3 1.93727 -0.00015 -0.00187 0.00114 -0.00074 1.93653 A4 1.90248 0.00008 -0.00092 0.00214 0.00121 1.90370 A5 1.91465 0.00031 0.00446 -0.00537 -0.00090 1.91376 A6 1.85783 0.00000 0.00046 0.00009 0.00055 1.85838 A7 1.93931 -0.00019 -0.00494 0.00196 -0.00293 1.93638 A8 1.91166 0.00036 0.00061 0.00234 0.00293 1.91458 A9 1.92392 -0.00032 0.00056 -0.00267 -0.00213 1.92179 A10 1.92399 0.00007 0.00209 0.00008 0.00215 1.92615 A11 1.91077 0.00005 0.00147 -0.00259 -0.00113 1.90963 A12 1.85228 0.00003 0.00049 0.00079 0.00130 1.85358 A13 1.99988 0.00022 0.00087 0.00017 0.00108 2.00096 A14 1.89636 -0.00035 -0.00447 0.00337 -0.00109 1.89527 A15 1.92876 -0.00014 -0.00214 0.00159 -0.00056 1.92820 A16 1.88852 0.00006 0.00086 -0.00083 0.00002 1.88854 A17 1.89098 0.00014 0.00582 -0.00574 0.00007 1.89105 A18 1.85340 0.00005 -0.00111 0.00153 0.00045 1.85385 A19 1.90319 0.00033 0.00866 -0.00187 0.00684 1.91003 A20 1.93084 0.00046 0.00362 -0.00276 0.00091 1.93176 A21 1.91780 -0.00033 -0.00447 0.00166 -0.00286 1.91494 A22 1.88193 -0.00050 -0.00005 -0.00143 -0.00142 1.88052 A23 1.92427 0.00027 -0.00350 0.00241 -0.00112 1.92315 A24 1.90557 -0.00022 -0.00428 0.00193 -0.00234 1.90323 A25 2.03288 0.00022 0.00641 0.00344 0.00989 2.04277 A26 2.12869 0.00014 -0.00103 0.00070 -0.00053 2.12816 A27 2.11390 0.00009 -0.00078 -0.00071 -0.00168 2.11222 A28 1.95764 0.00084 0.00620 0.00051 0.00681 1.96445 A29 1.96383 -0.00096 -0.00706 0.00174 -0.00532 1.95851 A30 1.90476 0.00062 0.00243 -0.00093 0.00147 1.90623 A31 1.87789 0.00067 0.00334 -0.00212 0.00114 1.87903 A32 1.88340 -0.00141 -0.00192 -0.00203 -0.00394 1.87946 A33 1.87278 0.00018 -0.00329 0.00279 -0.00048 1.87230 A34 1.91183 -0.00059 0.00401 -0.00496 -0.00094 1.91089 A35 1.93197 -0.00007 0.00126 -0.00125 0.00002 1.93199 A36 1.97292 0.00002 0.00215 -0.00305 -0.00090 1.97202 A37 1.88319 0.00025 -0.00145 0.00174 0.00031 1.88350 A38 1.87834 0.00027 -0.00246 0.00307 0.00062 1.87896 A39 1.88271 0.00016 -0.00390 0.00489 0.00098 1.88369 A40 1.91600 0.00051 0.00225 -0.00079 0.00147 1.91746 A41 1.94141 -0.00011 0.00232 -0.00294 -0.00061 1.94080 A42 1.94286 -0.00031 0.00286 -0.00369 -0.00083 1.94203 A43 1.89125 -0.00021 -0.00352 0.00321 -0.00031 1.89094 A44 1.89550 -0.00007 -0.00469 0.00465 -0.00004 1.89546 A45 1.87526 0.00019 0.00036 -0.00006 0.00031 1.87558 D1 -0.96455 -0.00008 -0.01022 -0.00189 -0.01210 -0.97666 D2 1.16531 0.00014 -0.01044 0.00109 -0.00934 1.15597 D3 -3.08606 0.00020 -0.00916 0.00188 -0.00729 -3.09335 D4 1.13734 -0.00013 -0.01284 0.00221 -0.01062 1.12673 D5 -3.01597 0.00008 -0.01305 0.00519 -0.00786 -3.02383 D6 -0.98416 0.00014 -0.01178 0.00598 -0.00580 -0.98997 D7 -3.10123 -0.00030 -0.01535 0.00501 -0.01032 -3.11155 D8 -0.97137 -0.00008 -0.01556 0.00800 -0.00756 -0.97893 D9 1.06044 -0.00002 -0.01429 0.00878 -0.00551 1.05494 D10 0.91864 -0.00073 -0.00862 -0.00230 -0.01086 0.90778 D11 3.03893 0.00006 -0.00490 -0.00342 -0.00827 3.03066 D12 -1.16750 0.00009 -0.01179 0.00054 -0.01122 -1.17872 D13 -1.18692 -0.00055 -0.00463 -0.00708 -0.01169 -1.19861 D14 0.93337 0.00024 -0.00092 -0.00821 -0.00910 0.92426 D15 3.01012 0.00027 -0.00780 -0.00425 -0.01205 2.99807 D16 3.06834 -0.00077 -0.00715 -0.00540 -0.01254 3.05580 D17 -1.09456 0.00002 -0.00344 -0.00652 -0.00995 -1.10451 D18 0.98220 0.00005 -0.01033 -0.00256 -0.01289 0.96930 D19 0.96830 0.00034 0.00785 0.00203 0.00987 0.97817 D20 -1.14588 0.00036 0.00945 0.00050 0.00993 -1.13595 D21 3.11034 0.00058 0.01454 -0.00420 0.01033 3.12067 D22 -1.15438 -0.00004 0.00898 -0.00229 0.00667 -1.14771 D23 3.01463 -0.00002 0.01058 -0.00383 0.00673 3.02136 D24 0.98766 0.00020 0.01566 -0.00853 0.00713 0.99479 D25 3.09748 -0.00015 0.00630 -0.00178 0.00452 3.10200 D26 0.98330 -0.00012 0.00790 -0.00332 0.00458 0.98788 D27 -1.04367 0.00010 0.01299 -0.00802 0.00498 -1.03869 D28 -0.86621 0.00052 0.01186 0.00340 0.01524 -0.85096 D29 1.20070 0.00038 0.01946 -0.00114 0.01829 1.21899 D30 -2.97714 0.00018 0.01354 0.00058 0.01410 -2.96303 D31 1.25228 0.00026 0.00734 0.00723 0.01457 1.26685 D32 -2.96400 0.00012 0.01493 0.00270 0.01762 -2.94638 D33 -0.85865 -0.00008 0.00901 0.00442 0.01343 -0.84522 D34 -3.02852 0.00043 0.00951 0.00565 0.01515 -3.01337 D35 -0.96161 0.00029 0.01710 0.00111 0.01820 -0.94342 D36 1.14373 0.00009 0.01118 0.00283 0.01401 1.15774 D37 0.82654 -0.00192 -0.03451 -0.00510 -0.03961 0.78693 D38 -2.44688 0.00192 0.05912 0.02399 0.08316 -2.36372 D39 -1.27078 -0.00236 -0.04391 0.00012 -0.04381 -1.31459 D40 1.73899 0.00148 0.04971 0.02921 0.07896 1.81795 D41 2.93351 -0.00195 -0.03673 -0.00274 -0.03949 2.89402 D42 -0.33991 0.00189 0.05689 0.02634 0.08328 -0.25663 D43 1.08290 -0.00017 -0.01254 0.01020 -0.00235 1.08055 D44 -3.12578 -0.00027 -0.01101 0.00847 -0.00255 -3.12834 D45 -1.01149 -0.00011 -0.01364 0.01175 -0.00190 -1.01339 D46 -3.12048 0.00019 0.00014 0.00547 0.00563 -3.11485 D47 -1.04598 0.00009 0.00167 0.00374 0.00543 -1.04055 D48 1.06832 0.00025 -0.00096 0.00702 0.00608 1.07440 D49 -1.02971 0.00010 -0.00650 0.00863 0.00213 -1.02758 D50 1.04479 -0.00000 -0.00497 0.00691 0.00193 1.04671 D51 -3.12410 0.00016 -0.00760 0.01019 0.00258 -3.12152 D52 -1.02823 0.00004 0.00986 -0.00873 0.00113 -1.02710 D53 1.06484 0.00005 0.00843 -0.00712 0.00131 1.06616 D54 -3.12755 -0.00001 0.01240 -0.01165 0.00075 -3.12680 D55 -3.12643 -0.00032 0.00418 -0.00900 -0.00482 -3.13124 D56 -1.03335 -0.00032 0.00275 -0.00739 -0.00463 -1.03799 D57 1.05744 -0.00037 0.00672 -0.01192 -0.00520 1.05224 D58 1.09231 0.00026 0.00885 -0.00986 -0.00102 1.09129 D59 -3.09780 0.00026 0.00742 -0.00825 -0.00083 -3.09863 D60 -1.00701 0.00021 0.01139 -0.01278 -0.00140 -1.00841 D61 -0.87913 0.00179 0.03440 0.00372 0.03811 -0.84102 D62 -3.04799 0.00198 0.03685 0.00268 0.03953 -3.00846 D63 1.21947 0.00214 0.03996 0.00153 0.04149 1.26096 D64 2.39309 -0.00202 -0.05838 -0.02522 -0.08355 2.30954 D65 0.22423 -0.00183 -0.05593 -0.02625 -0.08213 0.14210 D66 -1.79150 -0.00167 -0.05281 -0.02740 -0.08017 -1.87166 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.078232 0.001800 NO RMS Displacement 0.017781 0.001200 NO Predicted change in Energy=-7.834214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011365 0.007837 0.007812 2 6 0 -0.001350 -0.006540 1.537523 3 6 0 1.432462 -0.002299 2.075718 4 6 0 2.307412 1.177971 1.576728 5 6 0 2.180020 1.299315 0.045497 6 6 0 0.779495 1.205764 -0.541700 7 1 0 0.877384 1.172140 -1.626284 8 1 0 0.250811 2.132655 -0.291182 9 8 0 3.145420 1.471315 -0.666357 10 6 0 1.830104 2.511792 2.196540 11 1 0 1.934351 2.466665 3.283104 12 1 0 2.436939 3.343967 1.835291 13 1 0 0.786855 2.735642 1.973500 14 6 0 3.769457 0.939412 1.968468 15 1 0 3.852129 0.843746 3.053734 16 1 0 4.155929 0.026894 1.513046 17 1 0 4.404932 1.761669 1.642804 18 1 0 1.919250 -0.938098 1.780065 19 1 0 1.430610 0.008803 3.169562 20 1 0 -0.553493 0.858314 1.918164 21 1 0 -0.525812 -0.890327 1.908327 22 1 0 0.436154 -0.918705 -0.366993 23 1 0 -1.033475 0.035446 -0.375825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529811 0.000000 3 C 2.522098 1.531499 0.000000 4 C 3.034376 2.595185 1.551633 0.000000 5 C 2.543915 2.947842 2.524845 1.541305 0.000000 6 C 1.537027 2.530329 2.955784 2.612095 1.521520 7 H 2.194481 3.488715 3.923294 3.507748 2.123178 8 H 2.161709 2.825580 3.399492 2.937706 2.128299 9 O 3.544230 4.116225 3.553131 2.412413 1.211741 10 C 3.801491 3.182849 2.548209 1.546308 2.493899 11 H 4.534223 3.593151 2.793824 2.170628 3.450385 12 H 4.523675 4.154493 3.502038 2.185217 2.729464 13 H 3.455720 2.886330 2.814885 2.212659 2.778694 14 C 4.359658 3.911461 2.521877 1.532301 2.520647 15 H 4.990288 4.227432 2.743555 2.163193 3.471740 16 H 4.430850 4.157485 2.781137 2.178542 2.770735 17 H 5.025217 4.748997 3.483471 2.178224 2.777660 18 H 2.786207 2.148333 1.095488 2.160964 2.843017 19 H 3.475048 2.171243 1.093902 2.161679 3.462199 20 H 2.160245 1.094404 2.170137 2.898885 3.342672 21 H 2.164096 1.092537 2.156723 3.523489 3.947936 22 H 1.095095 2.156533 2.792717 3.416974 2.851461 23 H 1.092084 2.174383 3.477403 4.034768 3.478710 6 7 8 9 10 6 C 0.000000 7 H 1.089512 0.000000 8 H 1.096081 1.760023 0.000000 9 O 2.384043 2.480918 2.992806 0.000000 10 C 3.210522 4.161290 2.970972 3.317955 0.000000 11 H 4.189593 5.186045 3.965020 4.249194 1.092485 12 H 3.601266 4.373962 3.281511 3.204218 1.091451 13 H 2.943945 3.925708 2.404105 3.759015 1.090057 14 C 3.913024 4.619577 4.348645 2.759465 2.507087 15 H 4.743340 5.555134 5.081263 3.838275 2.757851 16 H 4.124563 4.681435 4.789511 2.803084 3.471504 17 H 4.269061 4.845418 4.597244 2.646299 2.738438 18 H 3.359431 4.140266 4.062423 3.646059 3.476081 19 H 3.953496 4.965838 4.228406 4.449021 2.715017 20 H 2.819310 3.835232 2.674333 4.553842 2.914278 21 H 3.478513 4.326223 3.818299 5.067968 4.148231 22 H 2.159114 2.480349 3.057924 3.625182 4.503678 23 H 2.164259 2.550902 2.460658 4.428238 4.577055 11 12 13 14 15 11 H 0.000000 12 H 1.765904 0.000000 13 H 1.761862 1.764068 0.000000 14 C 2.725506 2.752313 3.481721 0.000000 15 H 2.522766 3.120652 3.760595 1.092606 0.000000 16 H 3.744462 3.749899 4.347412 1.090623 1.770102 17 H 3.048175 2.532531 3.761444 1.089033 1.771693 18 H 3.721796 4.313599 3.849169 2.642689 2.921168 19 H 2.511519 3.730455 3.046413 2.789061 2.564040 20 H 3.261782 3.889475 2.307369 4.324003 4.549641 21 H 4.383128 5.168411 3.856811 4.669143 4.846167 22 H 5.198897 5.198420 4.353751 4.474136 5.145531 23 H 5.301563 5.280067 4.015468 5.420426 6.023649 16 17 18 19 20 16 H 0.000000 17 H 1.757352 0.000000 18 H 2.450559 3.672356 0.000000 19 H 3.189316 3.774933 1.751027 0.000000 20 H 4.799378 5.047559 3.059514 2.494860 0.000000 21 H 4.787091 5.604982 2.448890 2.495343 1.748888 22 H 4.273807 5.193736 2.609561 3.788989 3.059271 23 H 5.522483 6.052353 3.783416 4.317660 2.483924 21 22 23 21 H 0.000000 22 H 2.470479 0.000000 23 H 2.516372 1.752225 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154319 0.216930 -0.262447 2 6 0 -1.638807 -1.215024 -0.107279 3 6 0 -0.205965 -1.341100 -0.633170 4 6 0 0.810347 -0.365903 0.017725 5 6 0 0.229937 1.061906 0.007447 6 6 0 -1.222015 1.221484 0.433349 7 1 0 -1.511482 2.253980 0.240481 8 1 0 -1.269908 1.067099 1.517445 9 8 0 0.895371 2.021987 -0.314670 10 6 0 1.075586 -0.756248 1.490257 11 1 0 1.514105 -1.756113 1.528906 12 1 0 1.780219 -0.062489 1.952269 13 1 0 0.170154 -0.768640 2.097104 14 6 0 2.132468 -0.404861 -0.755854 15 1 0 2.533752 -1.421108 -0.754171 16 1 0 1.992802 -0.092714 -1.791478 17 1 0 2.870476 0.260783 -0.310594 18 1 0 -0.212906 -1.157589 -1.713156 19 1 0 0.162398 -2.362360 -0.499168 20 1 0 -1.685691 -1.511956 0.945030 21 1 0 -2.286715 -1.908279 -0.648804 22 1 0 -2.218722 0.466370 -1.326808 23 1 0 -3.164835 0.314016 0.140145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1230958 1.6073974 1.2039236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.3006756808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.26D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999943 -0.007619 -0.002093 -0.007117 Ang= -1.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.636738669 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510100 0.000190726 0.000246429 2 6 0.000578958 0.000172185 -0.000309347 3 6 -0.000285199 0.000267554 -0.000440754 4 6 -0.000034240 0.000194031 -0.000710541 5 6 0.000311172 -0.000595449 0.000329743 6 6 0.000350437 0.000322770 0.000542691 7 1 -0.000012662 -0.000131943 -0.000622502 8 1 -0.000332730 0.000299379 0.000136201 9 8 -0.000037238 -0.000001075 0.000046960 10 6 0.000024222 -0.000139124 0.000092631 11 1 0.000099128 -0.000002200 0.000497227 12 1 0.000333184 0.000384472 -0.000161553 13 1 -0.000407122 -0.000012660 -0.000162838 14 6 -0.000786178 0.000163192 -0.000051540 15 1 0.000105208 -0.000034909 0.000426553 16 1 0.000230833 -0.000534549 -0.000240564 17 1 0.000407910 0.000511512 -0.000186462 18 1 0.000173377 -0.000380234 -0.000177440 19 1 -0.000133131 -0.000022444 0.000628185 20 1 -0.000222362 0.000313240 0.000103583 21 1 -0.000351573 -0.000631125 0.000206005 22 1 0.000214259 -0.000364218 -0.000072179 23 1 -0.000736353 0.000030868 -0.000120486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786178 RMS 0.000339762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749357 RMS 0.000196757 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.68D-04 DEPred=-7.83D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 4.2426D-01 7.0469D-01 Trust test= 9.80D-01 RLast= 2.35D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00231 0.00455 0.00517 0.00618 Eigenvalues --- 0.01744 0.02292 0.03479 0.03934 0.04259 Eigenvalues --- 0.04557 0.04724 0.04948 0.05018 0.05236 Eigenvalues --- 0.05374 0.05477 0.05526 0.05590 0.05928 Eigenvalues --- 0.07000 0.07355 0.08053 0.08111 0.08537 Eigenvalues --- 0.09035 0.09494 0.10374 0.12131 0.13315 Eigenvalues --- 0.15096 0.15442 0.16000 0.16000 0.16004 Eigenvalues --- 0.16027 0.16049 0.17171 0.20419 0.25029 Eigenvalues --- 0.26337 0.27567 0.27835 0.28201 0.28295 Eigenvalues --- 0.28859 0.29482 0.29994 0.31892 0.31948 Eigenvalues --- 0.31956 0.31986 0.32003 0.32065 0.32086 Eigenvalues --- 0.32137 0.32148 0.32156 0.32160 0.32195 Eigenvalues --- 0.32277 0.33536 0.99649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.18466457D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19758 -0.05102 -0.14655 Iteration 1 RMS(Cart)= 0.00319734 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00002103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89092 -0.00011 0.00011 -0.00010 -0.00000 2.89092 R2 2.90456 0.00019 0.00000 0.00065 0.00065 2.90521 R3 2.06943 0.00042 -0.00022 0.00148 0.00126 2.07069 R4 2.06374 0.00073 -0.00051 0.00277 0.00226 2.06600 R5 2.89411 -0.00013 -0.00018 0.00021 0.00002 2.89413 R6 2.06812 0.00040 -0.00023 0.00141 0.00118 2.06931 R7 2.06460 0.00075 -0.00048 0.00279 0.00231 2.06691 R8 2.93216 0.00030 0.00073 0.00044 0.00117 2.93333 R9 2.07017 0.00045 -0.00031 0.00168 0.00136 2.07153 R10 2.06717 0.00063 -0.00036 0.00229 0.00193 2.06910 R11 2.91264 -0.00041 0.00078 -0.00261 -0.00181 2.91084 R12 2.92210 0.00029 0.00120 -0.00021 0.00099 2.92309 R13 2.89563 -0.00007 -0.00027 -0.00002 -0.00029 2.89534 R14 2.87526 0.00007 0.00012 -0.00033 -0.00019 2.87506 R15 2.28986 -0.00006 -0.00014 0.00009 -0.00005 2.28981 R16 2.05888 0.00062 -0.00034 0.00223 0.00189 2.06077 R17 2.07129 0.00044 -0.00024 0.00157 0.00132 2.07261 R18 2.06450 0.00050 -0.00018 0.00169 0.00151 2.06601 R19 2.06254 0.00053 -0.00030 0.00191 0.00161 2.06415 R20 2.05991 0.00042 -0.00055 0.00179 0.00124 2.06115 R21 2.06473 0.00043 -0.00034 0.00164 0.00130 2.06603 R22 2.06098 0.00063 -0.00031 0.00223 0.00191 2.06289 R23 2.05797 0.00068 -0.00031 0.00238 0.00206 2.06004 A1 1.94062 0.00004 -0.00028 0.00065 0.00035 1.94097 A2 1.90880 -0.00003 0.00080 -0.00133 -0.00053 1.90828 A3 1.93653 -0.00012 0.00030 -0.00154 -0.00124 1.93529 A4 1.90370 -0.00001 0.00046 -0.00040 0.00006 1.90376 A5 1.91376 0.00007 -0.00124 0.00203 0.00080 1.91455 A6 1.85838 0.00005 -0.00000 0.00059 0.00058 1.85896 A7 1.93638 -0.00008 0.00060 0.00022 0.00082 1.93720 A8 1.91458 -0.00001 0.00043 -0.00104 -0.00061 1.91397 A9 1.92179 0.00001 -0.00055 0.00019 -0.00036 1.92143 A10 1.92615 0.00004 -0.00007 0.00012 0.00004 1.92619 A11 1.90963 0.00004 -0.00058 0.00062 0.00005 1.90968 A12 1.85358 -0.00000 0.00014 -0.00012 0.00002 1.85360 A13 2.00096 0.00008 0.00000 0.00078 0.00077 2.00172 A14 1.89527 -0.00004 0.00085 -0.00156 -0.00069 1.89457 A15 1.92820 -0.00011 0.00040 -0.00130 -0.00090 1.92729 A16 1.88854 -0.00005 -0.00020 -0.00033 -0.00054 1.88800 A17 1.89105 0.00009 -0.00138 0.00245 0.00108 1.89213 A18 1.85385 0.00004 0.00035 -0.00009 0.00026 1.85411 A19 1.91003 -0.00004 -0.00072 -0.00013 -0.00084 1.90919 A20 1.93176 0.00002 -0.00069 0.00134 0.00064 1.93240 A21 1.91494 0.00007 0.00050 0.00002 0.00052 1.91547 A22 1.88052 0.00012 -0.00027 0.00157 0.00130 1.88181 A23 1.92315 -0.00008 0.00062 -0.00159 -0.00098 1.92217 A24 1.90323 -0.00009 0.00056 -0.00121 -0.00064 1.90258 A25 2.04277 0.00001 0.00042 -0.00151 -0.00118 2.04159 A26 2.12816 -0.00002 0.00014 0.00050 0.00049 2.12865 A27 2.11222 0.00001 -0.00015 0.00099 0.00069 2.11291 A28 1.96445 -0.00008 -0.00014 -0.00147 -0.00160 1.96285 A29 1.95851 -0.00012 0.00064 -0.00177 -0.00114 1.95738 A30 1.90623 -0.00003 -0.00029 0.00023 -0.00006 1.90617 A31 1.87903 0.00008 -0.00057 0.00109 0.00051 1.87954 A32 1.87946 0.00012 -0.00032 0.00201 0.00169 1.88115 A33 1.87230 0.00004 0.00069 0.00013 0.00082 1.87313 A34 1.91089 0.00003 -0.00115 0.00133 0.00018 1.91108 A35 1.93199 -0.00001 -0.00030 0.00013 -0.00017 1.93181 A36 1.97202 -0.00017 -0.00069 -0.00026 -0.00095 1.97107 A37 1.88350 -0.00002 0.00041 -0.00057 -0.00017 1.88333 A38 1.87896 0.00008 0.00071 -0.00004 0.00067 1.87963 A39 1.88369 0.00009 0.00113 -0.00064 0.00049 1.88418 A40 1.91746 0.00010 -0.00025 0.00085 0.00060 1.91806 A41 1.94080 0.00000 -0.00068 0.00071 0.00003 1.94082 A42 1.94203 0.00000 -0.00085 0.00082 -0.00003 1.94201 A43 1.89094 -0.00005 0.00078 -0.00102 -0.00024 1.89070 A44 1.89546 -0.00005 0.00111 -0.00141 -0.00030 1.89516 A45 1.87558 -0.00001 -0.00002 -0.00007 -0.00010 1.87548 D1 -0.97666 0.00003 0.00005 0.00300 0.00306 -0.97359 D2 1.15597 0.00003 0.00065 0.00259 0.00324 1.15921 D3 -3.09335 0.00002 0.00075 0.00195 0.00270 -3.09065 D4 1.12673 0.00002 0.00098 0.00203 0.00301 1.12974 D5 -3.02383 0.00002 0.00157 0.00162 0.00319 -3.02064 D6 -0.98997 0.00001 0.00167 0.00098 0.00265 -0.98731 D7 -3.11155 -0.00001 0.00163 0.00103 0.00267 -3.10889 D8 -0.97893 -0.00001 0.00223 0.00062 0.00285 -0.97608 D9 1.05494 -0.00002 0.00233 -0.00003 0.00231 1.05725 D10 0.90778 0.00006 -0.00008 0.00247 0.00240 0.91018 D11 3.03066 0.00002 -0.00046 0.00151 0.00106 3.03171 D12 -1.17872 -0.00002 0.00061 0.00073 0.00134 -1.17738 D13 -1.19861 0.00008 -0.00120 0.00399 0.00279 -1.19582 D14 0.92426 0.00004 -0.00158 0.00303 0.00145 0.92572 D15 2.99807 -0.00000 -0.00051 0.00224 0.00173 2.99980 D16 3.05580 -0.00001 -0.00077 0.00237 0.00162 3.05742 D17 -1.10451 -0.00005 -0.00114 0.00141 0.00027 -1.10423 D18 0.96930 -0.00009 -0.00008 0.00063 0.00055 0.96986 D19 0.97817 -0.00006 0.00007 -0.00447 -0.00440 0.97377 D20 -1.13595 -0.00002 -0.00030 -0.00341 -0.00372 -1.13967 D21 3.12067 0.00002 -0.00144 -0.00167 -0.00312 3.11755 D22 -1.14771 -0.00003 -0.00083 -0.00339 -0.00421 -1.15192 D23 3.02136 0.00002 -0.00120 -0.00233 -0.00352 3.01783 D24 0.99479 0.00006 -0.00234 -0.00059 -0.00293 0.99186 D25 3.10200 -0.00008 -0.00062 -0.00368 -0.00429 3.09771 D26 0.98788 -0.00003 -0.00099 -0.00262 -0.00360 0.98428 D27 -1.03869 0.00001 -0.00212 -0.00088 -0.00300 -1.04169 D28 -0.85096 -0.00006 0.00017 -0.00038 -0.00022 -0.85118 D29 1.21899 0.00007 -0.00104 0.00229 0.00124 1.22024 D30 -2.96303 0.00002 -0.00045 0.00165 0.00119 -2.96184 D31 1.26685 -0.00010 0.00112 -0.00211 -0.00099 1.26586 D32 -2.94638 0.00003 -0.00009 0.00056 0.00047 -2.94591 D33 -0.84522 -0.00002 0.00050 -0.00008 0.00042 -0.84481 D34 -3.01337 -0.00003 0.00072 -0.00113 -0.00042 -3.01379 D35 -0.94342 0.00010 -0.00050 0.00154 0.00105 -0.94237 D36 1.15774 0.00004 0.00009 0.00090 0.00099 1.15873 D37 0.78693 0.00011 0.00043 0.00565 0.00608 0.79301 D38 -2.36372 0.00001 0.00228 0.00374 0.00602 -2.35770 D39 -1.31459 0.00005 0.00185 0.00317 0.00502 -1.30957 D40 1.81795 -0.00005 0.00371 0.00125 0.00496 1.82291 D41 2.89402 0.00013 0.00099 0.00459 0.00558 2.89960 D42 -0.25663 0.00003 0.00284 0.00268 0.00552 -0.25111 D43 1.08055 0.00001 0.00253 -0.00135 0.00118 1.08173 D44 -3.12834 0.00001 0.00213 -0.00114 0.00099 -3.12735 D45 -1.01339 -0.00001 0.00289 -0.00205 0.00083 -1.01256 D46 -3.11485 0.00004 0.00108 0.00025 0.00133 -3.11352 D47 -1.04055 0.00004 0.00067 0.00046 0.00113 -1.03942 D48 1.07440 0.00002 0.00143 -0.00046 0.00098 1.07537 D49 -1.02758 -0.00003 0.00198 -0.00143 0.00054 -1.02704 D50 1.04671 -0.00004 0.00157 -0.00122 0.00035 1.04706 D51 -3.12152 -0.00005 0.00233 -0.00214 0.00019 -3.12133 D52 -1.02710 -0.00003 -0.00214 -0.00094 -0.00308 -1.03018 D53 1.06616 -0.00002 -0.00176 -0.00121 -0.00296 1.06320 D54 -3.12680 -0.00003 -0.00282 -0.00027 -0.00309 -3.12989 D55 -3.13124 0.00003 -0.00195 0.00021 -0.00174 -3.13299 D56 -1.03799 0.00003 -0.00157 -0.00005 -0.00163 -1.03962 D57 1.05224 0.00003 -0.00264 0.00088 -0.00175 1.05048 D58 1.09129 -0.00002 -0.00232 -0.00004 -0.00236 1.08893 D59 -3.09863 -0.00001 -0.00194 -0.00031 -0.00225 -3.10088 D60 -1.00841 -0.00002 -0.00300 0.00063 -0.00237 -1.01078 D61 -0.84102 -0.00015 -0.00070 -0.00665 -0.00735 -0.84836 D62 -3.00846 -0.00000 -0.00101 -0.00420 -0.00521 -3.01367 D63 1.26096 -0.00015 -0.00136 -0.00592 -0.00728 1.25368 D64 2.30954 -0.00005 -0.00254 -0.00475 -0.00729 2.30226 D65 0.14210 0.00010 -0.00284 -0.00230 -0.00515 0.13695 D66 -1.87166 -0.00005 -0.00320 -0.00402 -0.00722 -1.87888 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.018641 0.001800 NO RMS Displacement 0.003199 0.001200 NO Predicted change in Energy=-1.088835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011448 0.009297 0.007117 2 6 0 -0.001337 -0.009240 1.536780 3 6 0 1.432046 -0.002607 2.076117 4 6 0 2.307306 1.178041 1.576635 5 6 0 2.181226 1.296265 0.046015 6 6 0 0.779863 1.208545 -0.539815 7 1 0 0.875998 1.176987 -1.625624 8 1 0 0.251885 2.135641 -0.285531 9 8 0 3.147420 1.461451 -0.666331 10 6 0 1.830183 2.513007 2.195431 11 1 0 1.935341 2.469370 3.282771 12 1 0 2.437310 3.345321 1.832431 13 1 0 0.786117 2.735880 1.972019 14 6 0 3.769327 0.940632 1.968561 15 1 0 3.853135 0.848601 3.054746 16 1 0 4.155877 0.025679 1.515671 17 1 0 4.405419 1.762472 1.639412 18 1 0 1.920056 -0.938781 1.780995 19 1 0 1.428314 0.008693 3.170974 20 1 0 -0.556404 0.853659 1.919398 21 1 0 -0.524365 -0.896369 1.905226 22 1 0 0.436125 -0.917103 -0.369922 23 1 0 -1.035176 0.037936 -0.375530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529809 0.000000 3 C 2.522812 1.531508 0.000000 4 C 3.034134 2.596354 1.552254 0.000000 5 C 2.542758 2.947932 2.523818 1.540348 0.000000 6 C 1.537369 2.530913 2.955560 2.610244 1.521417 7 H 2.194744 3.489649 3.924732 3.507579 2.124199 8 H 2.162481 2.825853 3.397391 2.934180 2.129983 9 O 3.541289 4.114766 3.550633 2.411848 1.211715 10 C 3.801169 3.185909 2.549718 1.546832 2.494731 11 H 4.535621 3.597599 2.796425 2.171817 3.451555 12 H 4.522969 4.157823 3.504078 2.186193 2.730475 13 H 3.454158 2.888806 2.815559 2.212964 2.779984 14 C 4.359920 3.912365 2.522727 1.532147 2.518874 15 H 4.992742 4.230492 2.746623 2.164007 3.471044 16 H 4.431997 4.157414 2.781035 2.179190 2.770113 17 H 5.024612 4.750684 3.485278 2.178894 2.775481 18 H 2.788585 2.148358 1.096209 2.161634 2.841443 19 H 3.476047 2.171362 1.094921 2.163773 3.462670 20 H 2.160265 1.095030 2.170642 2.902335 3.346653 21 H 2.164748 1.093759 2.157674 3.525551 3.947725 22 H 1.095763 2.156641 2.794865 3.417607 2.849102 23 H 1.093279 2.174392 3.478420 4.035217 3.479416 6 7 8 9 10 6 C 0.000000 7 H 1.090513 0.000000 8 H 1.096780 1.761926 0.000000 9 O 2.384385 2.482040 2.997276 0.000000 10 C 3.207236 4.158831 2.964557 3.321230 0.000000 11 H 4.187718 5.185056 3.959568 4.252111 1.093285 12 H 3.597290 4.370070 3.274931 3.208899 1.092300 13 H 2.939745 3.921895 2.396293 3.763085 1.090715 14 C 3.911601 4.620106 4.345270 2.756932 2.506813 15 H 4.742935 5.556711 5.077688 3.836669 2.756992 16 H 4.125732 4.685173 4.789302 2.799921 3.472424 17 H 4.266207 4.843559 4.593093 2.643790 2.739398 18 H 3.361132 4.143861 4.062683 3.641008 3.477740 19 H 3.953491 4.967626 4.225554 4.448678 2.717493 20 H 2.821221 3.837121 2.675541 4.557820 2.919833 21 H 3.479929 4.327438 3.820348 5.065000 4.153548 22 H 2.159954 2.481026 3.059463 3.618909 4.504453 23 H 2.166030 2.552011 2.462720 4.427762 4.576691 11 12 13 14 15 11 H 0.000000 12 H 1.767130 0.000000 13 H 1.763467 1.765600 0.000000 14 C 2.725379 2.752332 3.481734 0.000000 15 H 2.521274 3.119651 3.760415 1.093293 0.000000 16 H 3.745004 3.751511 4.348417 1.091636 1.771329 17 H 3.049856 2.533006 3.762645 1.090126 1.772949 18 H 3.724388 4.315522 3.850383 2.643327 2.924717 19 H 2.514857 3.734013 3.047533 2.791889 2.568795 20 H 3.267737 3.895930 2.312550 4.326885 4.553359 21 H 4.390443 5.173853 3.862002 4.670586 4.850651 22 H 5.201733 5.198401 4.353329 4.475480 5.149954 23 H 5.302737 5.279399 4.013353 5.421520 6.026571 16 17 18 19 20 16 H 0.000000 17 H 1.758987 0.000000 18 H 2.449382 3.673397 0.000000 19 H 3.190598 3.779494 1.752587 0.000000 20 H 4.801473 5.052131 3.060205 2.493895 0.000000 21 H 4.786083 5.607393 2.447943 2.496840 1.750379 22 H 4.275612 5.193539 2.613229 3.792029 3.059690 23 H 5.524837 6.052611 3.786552 4.318255 2.482201 21 22 23 21 H 0.000000 22 H 2.469670 0.000000 23 H 2.517082 1.754097 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153853 0.219150 -0.260618 2 6 0 -1.640178 -1.214150 -0.111943 3 6 0 -0.206306 -1.340156 -0.635059 4 6 0 0.810241 -0.365902 0.018357 5 6 0 0.230441 1.061117 0.007433 6 6 0 -1.219839 1.220076 0.438860 7 1 0 -1.510173 2.254199 0.250414 8 1 0 -1.266248 1.060228 1.522937 9 8 0 0.894353 2.020748 -0.319037 10 6 0 1.075032 -0.758011 1.491051 11 1 0 1.514866 -1.758203 1.528918 12 1 0 1.779382 -0.063617 1.954546 13 1 0 0.168175 -0.771489 2.096928 14 6 0 2.133105 -0.403552 -0.753711 15 1 0 2.536719 -1.419612 -0.750993 16 1 0 1.993974 -0.092203 -1.790713 17 1 0 2.870333 0.264331 -0.307841 18 1 0 -0.211665 -1.154731 -1.715458 19 1 0 0.160512 -2.363174 -0.501906 20 1 0 -1.690137 -1.516266 0.939400 21 1 0 -2.288775 -1.904344 -0.658992 22 1 0 -2.218426 0.472887 -1.324641 23 1 0 -3.165218 0.314572 0.143480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1232299 1.6067157 1.2044447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.2555692092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.26D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000520 0.000029 0.000136 Ang= -0.06 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. SCF Done: E(RB3LYP) = -388.636751011 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038368 -0.000134566 0.000001471 2 6 0.000054326 0.000111054 0.000011174 3 6 -0.000059215 -0.000079414 -0.000020992 4 6 0.000066631 0.000171754 -0.000183734 5 6 -0.000004836 -0.000229306 0.000119533 6 6 0.000059861 0.000329778 -0.000094904 7 1 -0.000062377 -0.000034227 0.000020281 8 1 -0.000039375 -0.000092259 0.000008008 9 8 -0.000042183 -0.000056295 -0.000034124 10 6 -0.000074830 0.000011056 0.000118744 11 1 0.000013892 -0.000005409 -0.000043917 12 1 -0.000002877 -0.000018691 0.000008268 13 1 0.000019400 -0.000017522 0.000005754 14 6 -0.000083551 -0.000020512 0.000069966 15 1 0.000047460 -0.000009126 -0.000006557 16 1 0.000024739 0.000033573 0.000020620 17 1 -0.000011676 -0.000030019 0.000017884 18 1 0.000030642 0.000016452 -0.000003500 19 1 -0.000009714 0.000003629 -0.000022481 20 1 -0.000024507 0.000013455 0.000018629 21 1 0.000021733 0.000013014 -0.000011425 22 1 0.000011815 0.000016904 -0.000021427 23 1 0.000026272 0.000006676 0.000022728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329778 RMS 0.000073235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094165 RMS 0.000030411 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.23D-05 DEPred=-1.09D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 7.1352D-01 8.5293D-02 Trust test= 1.13D+00 RLast= 2.84D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00235 0.00428 0.00462 0.00596 Eigenvalues --- 0.01739 0.02293 0.03489 0.03958 0.04229 Eigenvalues --- 0.04566 0.04707 0.04929 0.04996 0.05239 Eigenvalues --- 0.05369 0.05507 0.05523 0.05590 0.05933 Eigenvalues --- 0.07004 0.07388 0.08062 0.08151 0.08549 Eigenvalues --- 0.08883 0.09303 0.10357 0.12130 0.13285 Eigenvalues --- 0.14986 0.15442 0.15888 0.16000 0.16001 Eigenvalues --- 0.16020 0.16074 0.17366 0.20281 0.25049 Eigenvalues --- 0.26160 0.27375 0.27809 0.28190 0.28325 Eigenvalues --- 0.28925 0.29486 0.29996 0.31890 0.31943 Eigenvalues --- 0.31962 0.31984 0.32009 0.32045 0.32127 Eigenvalues --- 0.32146 0.32149 0.32154 0.32160 0.32220 Eigenvalues --- 0.32293 0.37616 0.99690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.25646415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53698 -0.51476 -0.02270 0.00048 Iteration 1 RMS(Cart)= 0.00225491 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89092 -0.00002 -0.00002 0.00005 0.00002 2.89094 R2 2.90521 0.00001 0.00035 -0.00017 0.00017 2.90538 R3 2.07069 -0.00000 0.00074 -0.00060 0.00014 2.07083 R4 2.06600 -0.00003 0.00128 -0.00111 0.00018 2.06617 R5 2.89413 -0.00009 -0.00002 -0.00024 -0.00027 2.89386 R6 2.06931 0.00003 0.00069 -0.00046 0.00024 2.06954 R7 2.06691 -0.00002 0.00131 -0.00110 0.00021 2.06712 R8 2.93333 -0.00004 0.00064 -0.00046 0.00019 2.93352 R9 2.07153 0.00000 0.00079 -0.00063 0.00016 2.07169 R10 2.06910 -0.00002 0.00110 -0.00092 0.00018 2.06928 R11 2.91084 -0.00002 -0.00094 0.00060 -0.00034 2.91050 R12 2.92309 0.00002 0.00055 -0.00012 0.00043 2.92352 R13 2.89534 0.00001 -0.00013 0.00005 -0.00008 2.89525 R14 2.87506 0.00002 -0.00006 0.00001 -0.00004 2.87502 R15 2.28981 -0.00002 -0.00003 -0.00001 -0.00005 2.28976 R16 2.06077 -0.00002 0.00110 -0.00094 0.00015 2.06092 R17 2.07261 -0.00006 0.00075 -0.00079 -0.00004 2.07258 R18 2.06601 -0.00004 0.00088 -0.00082 0.00005 2.06606 R19 2.06415 -0.00002 0.00093 -0.00079 0.00014 2.06428 R20 2.06115 -0.00002 0.00072 -0.00070 0.00002 2.06117 R21 2.06603 -0.00000 0.00076 -0.00063 0.00013 2.06615 R22 2.06289 -0.00003 0.00110 -0.00095 0.00016 2.06305 R23 2.06004 -0.00003 0.00119 -0.00103 0.00016 2.06020 A1 1.94097 0.00001 0.00019 -0.00045 -0.00027 1.94070 A2 1.90828 0.00002 -0.00028 0.00070 0.00042 1.90870 A3 1.93529 -0.00002 -0.00068 0.00034 -0.00034 1.93494 A4 1.90376 -0.00001 0.00006 -0.00007 -0.00001 1.90375 A5 1.91455 -0.00001 0.00041 -0.00042 -0.00000 1.91455 A6 1.85896 0.00001 0.00032 -0.00009 0.00023 1.85919 A7 1.93720 0.00001 0.00037 -0.00010 0.00027 1.93747 A8 1.91397 0.00001 -0.00026 0.00042 0.00016 1.91413 A9 1.92143 -0.00001 -0.00024 -0.00006 -0.00029 1.92114 A10 1.92619 0.00002 0.00007 0.00011 0.00018 1.92637 A11 1.90968 -0.00003 0.00000 -0.00032 -0.00031 1.90937 A12 1.85360 -0.00000 0.00004 -0.00006 -0.00002 1.85358 A13 2.00172 0.00001 0.00044 -0.00077 -0.00034 2.00138 A14 1.89457 0.00002 -0.00040 0.00089 0.00049 1.89507 A15 1.92729 -0.00001 -0.00050 0.00033 -0.00017 1.92712 A16 1.88800 -0.00002 -0.00029 0.00005 -0.00024 1.88776 A17 1.89213 0.00000 0.00059 -0.00053 0.00006 1.89219 A18 1.85411 0.00000 0.00015 0.00009 0.00024 1.85434 A19 1.90919 -0.00004 -0.00029 -0.00091 -0.00120 1.90798 A20 1.93240 -0.00001 0.00037 -0.00091 -0.00054 1.93186 A21 1.91547 -0.00001 0.00021 -0.00024 -0.00003 1.91544 A22 1.88181 0.00005 0.00067 0.00043 0.00109 1.88291 A23 1.92217 0.00004 -0.00055 0.00128 0.00073 1.92289 A24 1.90258 -0.00002 -0.00040 0.00038 -0.00002 1.90256 A25 2.04159 0.00005 -0.00041 -0.00001 -0.00046 2.04113 A26 2.12865 0.00004 0.00025 0.00030 0.00049 2.12914 A27 2.11291 -0.00008 0.00033 -0.00030 -0.00002 2.11289 A28 1.96285 -0.00009 -0.00070 -0.00091 -0.00161 1.96124 A29 1.95738 -0.00004 -0.00073 0.00020 -0.00053 1.95685 A30 1.90617 -0.00001 0.00000 -0.00024 -0.00024 1.90592 A31 1.87954 0.00008 0.00030 0.00042 0.00072 1.88026 A32 1.88115 0.00007 0.00082 0.00040 0.00122 1.88237 A33 1.87313 0.00001 0.00043 0.00019 0.00062 1.87375 A34 1.91108 -0.00002 0.00008 -0.00038 -0.00030 1.91078 A35 1.93181 -0.00000 -0.00009 -0.00003 -0.00012 1.93170 A36 1.97107 -0.00001 -0.00053 0.00026 -0.00026 1.97080 A37 1.88333 0.00000 -0.00008 0.00006 -0.00002 1.88331 A38 1.87963 0.00001 0.00037 -0.00003 0.00034 1.87996 A39 1.88418 0.00001 0.00028 0.00011 0.00039 1.88457 A40 1.91806 0.00006 0.00036 0.00017 0.00053 1.91860 A41 1.94082 0.00004 0.00000 0.00018 0.00018 1.94101 A42 1.94201 -0.00001 -0.00003 -0.00020 -0.00023 1.94178 A43 1.89070 -0.00004 -0.00014 0.00002 -0.00012 1.89058 A44 1.89516 -0.00003 -0.00016 0.00006 -0.00011 1.89505 A45 1.87548 -0.00003 -0.00005 -0.00024 -0.00029 1.87519 D1 -0.97359 -0.00005 0.00137 -0.00143 -0.00006 -0.97365 D2 1.15921 -0.00001 0.00152 -0.00107 0.00046 1.15967 D3 -3.09065 -0.00001 0.00128 -0.00093 0.00035 -3.09029 D4 1.12974 -0.00004 0.00137 -0.00134 0.00004 1.12978 D5 -3.02064 -0.00000 0.00153 -0.00098 0.00055 -3.02009 D6 -0.98731 -0.00000 0.00129 -0.00084 0.00045 -0.98687 D7 -3.10889 -0.00003 0.00119 -0.00082 0.00038 -3.10851 D8 -0.97608 0.00001 0.00135 -0.00046 0.00089 -0.97519 D9 1.05725 0.00001 0.00111 -0.00032 0.00079 1.05803 D10 0.91018 0.00002 0.00104 0.00090 0.00194 0.91212 D11 3.03171 0.00003 0.00038 0.00093 0.00131 3.03303 D12 -1.17738 -0.00000 0.00046 0.00114 0.00160 -1.17579 D13 -1.19582 -0.00000 0.00124 0.00036 0.00160 -1.19422 D14 0.92572 0.00000 0.00058 0.00039 0.00096 0.92668 D15 2.99980 -0.00003 0.00066 0.00060 0.00125 3.00105 D16 3.05742 -0.00000 0.00058 0.00074 0.00132 3.05874 D17 -1.10423 0.00001 -0.00008 0.00077 0.00069 -1.10354 D18 0.96986 -0.00002 0.00000 0.00098 0.00098 0.97083 D19 0.97377 0.00002 -0.00214 0.00193 -0.00022 0.97355 D20 -1.13967 0.00003 -0.00177 0.00173 -0.00004 -1.13971 D21 3.11755 0.00002 -0.00143 0.00092 -0.00052 3.11703 D22 -1.15192 -0.00001 -0.00211 0.00139 -0.00072 -1.15264 D23 3.01783 -0.00000 -0.00173 0.00119 -0.00055 3.01729 D24 0.99186 -0.00001 -0.00140 0.00038 -0.00102 0.99084 D25 3.09771 -0.00001 -0.00220 0.00158 -0.00062 3.09709 D26 0.98428 0.00000 -0.00183 0.00138 -0.00044 0.98383 D27 -1.04169 -0.00001 -0.00149 0.00057 -0.00092 -1.04261 D28 -0.85118 -0.00001 0.00023 -0.00192 -0.00170 -0.85288 D29 1.22024 0.00002 0.00109 -0.00252 -0.00143 1.21881 D30 -2.96184 -0.00002 0.00096 -0.00278 -0.00182 -2.96366 D31 1.26586 0.00001 -0.00020 -0.00126 -0.00146 1.26439 D32 -2.94591 0.00003 0.00065 -0.00185 -0.00120 -2.94711 D33 -0.84481 -0.00001 0.00053 -0.00211 -0.00159 -0.84639 D34 -3.01379 -0.00000 0.00012 -0.00140 -0.00128 -3.01507 D35 -0.94237 0.00003 0.00098 -0.00199 -0.00101 -0.94338 D36 1.15873 -0.00002 0.00085 -0.00225 -0.00140 1.15734 D37 0.79301 0.00006 0.00236 0.00226 0.00461 0.79762 D38 -2.35770 0.00003 0.00513 0.00131 0.00643 -2.35126 D39 -1.30957 0.00007 0.00169 0.00362 0.00531 -1.30426 D40 1.82291 0.00004 0.00446 0.00267 0.00713 1.83004 D41 2.89960 0.00004 0.00209 0.00218 0.00427 2.90387 D42 -0.25111 0.00001 0.00486 0.00123 0.00609 -0.24502 D43 1.08173 0.00000 0.00057 0.00167 0.00224 1.08397 D44 -3.12735 -0.00001 0.00046 0.00150 0.00196 -3.12539 D45 -1.01256 0.00000 0.00039 0.00180 0.00220 -1.01037 D46 -3.11352 -0.00002 0.00084 0.00030 0.00114 -3.11239 D47 -1.03942 -0.00003 0.00073 0.00012 0.00085 -1.03857 D48 1.07537 -0.00002 0.00066 0.00043 0.00109 1.07646 D49 -1.02704 0.00004 0.00033 0.00230 0.00263 -1.02441 D50 1.04706 0.00003 0.00023 0.00212 0.00235 1.04941 D51 -3.12133 0.00004 0.00015 0.00243 0.00258 -3.11875 D52 -1.03018 0.00000 -0.00162 0.00227 0.00065 -1.02953 D53 1.06320 0.00001 -0.00155 0.00252 0.00097 1.06416 D54 -3.12989 0.00000 -0.00163 0.00221 0.00058 -3.12931 D55 -3.13299 0.00003 -0.00104 0.00274 0.00170 -3.13129 D56 -1.03962 0.00004 -0.00098 0.00300 0.00202 -1.03760 D57 1.05048 0.00003 -0.00105 0.00268 0.00163 1.05211 D58 1.08893 -0.00004 -0.00128 0.00124 -0.00004 1.08889 D59 -3.10088 -0.00002 -0.00122 0.00150 0.00028 -3.10061 D60 -1.01078 -0.00004 -0.00130 0.00118 -0.00011 -1.01089 D61 -0.84836 -0.00005 -0.00307 -0.00170 -0.00477 -0.85314 D62 -3.01367 0.00001 -0.00189 -0.00165 -0.00354 -3.01721 D63 1.25368 -0.00008 -0.00295 -0.00230 -0.00525 1.24843 D64 2.30226 -0.00002 -0.00582 -0.00076 -0.00658 2.29568 D65 0.13695 0.00004 -0.00463 -0.00071 -0.00535 0.13161 D66 -1.87888 -0.00005 -0.00570 -0.00136 -0.00706 -1.88594 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.018060 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-1.626606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011520 0.010548 0.006958 2 6 0 -0.000677 -0.009004 1.536614 3 6 0 1.432690 -0.003002 2.075603 4 6 0 2.307802 1.177904 1.576168 5 6 0 2.181876 1.293692 0.045529 6 6 0 0.779817 1.210248 -0.539201 7 1 0 0.874171 1.179835 -1.625279 8 1 0 0.252711 2.137118 -0.282382 9 8 0 3.148374 1.451894 -0.667945 10 6 0 1.828967 2.512715 2.194544 11 1 0 1.935599 2.469834 3.281799 12 1 0 2.434484 3.345749 1.830290 13 1 0 0.784230 2.733338 1.971990 14 6 0 3.769522 0.941582 1.969696 15 1 0 3.852783 0.849567 3.055993 16 1 0 4.157539 0.027026 1.517059 17 1 0 4.405240 1.764015 1.641031 18 1 0 1.920937 -0.939005 1.780021 19 1 0 1.429003 0.008105 3.170555 20 1 0 -0.555877 0.853505 1.920273 21 1 0 -0.523442 -0.896679 1.904454 22 1 0 0.435627 -0.915622 -0.371370 23 1 0 -1.035635 0.040016 -0.374856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529819 0.000000 3 C 2.522939 1.531367 0.000000 4 C 3.033875 2.596034 1.552352 0.000000 5 C 2.541442 2.946843 2.522676 1.540169 0.000000 6 C 1.537460 2.530762 2.955574 2.609708 1.521394 7 H 2.194511 3.489450 3.925249 3.507787 2.124772 8 H 2.162368 2.824675 3.395961 2.932183 2.130861 9 O 3.538065 4.112278 3.547866 2.411986 1.211690 10 C 3.799180 3.184264 2.549512 1.547059 2.495762 11 H 4.534749 3.597148 2.796917 2.171818 3.452160 12 H 4.520071 4.155794 3.503983 2.186361 2.731323 13 H 3.450819 2.885493 2.814034 2.212989 2.781590 14 C 4.360670 3.912234 2.522745 1.532102 2.519330 15 H 4.993337 4.230226 2.746796 2.164406 3.471610 16 H 4.434155 4.158418 2.781668 2.179344 2.770034 17 H 5.025198 4.750432 3.485291 2.178756 2.776721 18 H 2.789229 2.148662 1.096293 2.161603 2.839276 19 H 3.476127 2.171184 1.095014 2.163975 3.461984 20 H 2.160481 1.095156 2.170744 2.902465 3.347196 21 H 2.164629 1.093873 2.157407 3.525282 3.946146 22 H 1.095838 2.157016 2.795476 3.417718 2.846797 23 H 1.093372 2.174226 3.478394 4.034831 3.478621 6 7 8 9 10 6 C 0.000000 7 H 1.090593 0.000000 8 H 1.096761 1.762378 0.000000 9 O 2.384330 2.482440 3.000510 0.000000 10 C 3.204763 4.156833 2.959868 3.325661 0.000000 11 H 4.185981 5.183642 3.955528 4.255291 1.093313 12 H 3.593436 4.366546 3.268686 3.215199 1.092372 13 H 2.936989 3.919414 2.391690 3.768359 1.090725 14 C 3.912171 4.622085 4.343860 2.757426 2.506944 15 H 4.743273 5.558374 5.075732 3.837539 2.757533 16 H 4.127617 4.688685 4.789379 2.796946 3.472734 17 H 4.266587 4.845462 4.591538 2.647357 2.739363 18 H 3.361583 4.145030 4.061898 3.635319 3.477738 19 H 3.953338 4.967979 4.223639 4.446892 2.717653 20 H 2.821411 3.836987 2.674540 4.558336 2.918164 21 H 3.479810 4.327153 3.819501 5.061153 4.152343 22 H 2.160082 2.481038 3.059509 3.612767 4.503200 23 H 2.166176 2.551491 2.462970 4.425521 4.574058 11 12 13 14 15 11 H 0.000000 12 H 1.767199 0.000000 13 H 1.763714 1.765917 0.000000 14 C 2.724048 2.753503 3.481718 0.000000 15 H 2.520286 3.121673 3.760275 1.093362 0.000000 16 H 3.744147 3.752460 4.348597 1.091719 1.771375 17 H 3.047856 2.534084 3.763088 1.090208 1.773004 18 H 3.725015 4.315713 3.849033 2.643833 2.925598 19 H 2.515775 3.734590 3.046175 2.791320 2.568247 20 H 3.267067 3.893794 2.309184 4.326578 4.552599 21 H 4.390601 5.172333 3.858962 4.670439 4.850440 22 H 5.201622 5.196347 4.350605 4.477126 5.151667 23 H 5.301262 5.275629 4.009186 5.422110 6.026834 16 17 18 19 20 16 H 0.000000 17 H 1.758936 0.000000 18 H 2.450460 3.673881 0.000000 19 H 3.190504 3.778975 1.752883 0.000000 20 H 4.802285 5.051701 3.060617 2.493522 0.000000 21 H 4.786950 5.607191 2.447910 2.496735 1.750557 22 H 4.278712 5.195001 2.614417 3.792795 3.060150 23 H 5.527076 6.053024 3.787255 4.318031 2.481844 21 22 23 21 H 0.000000 22 H 2.469726 0.000000 23 H 2.516941 1.754385 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153326 0.217185 -0.260250 2 6 0 -1.637542 -1.215803 -0.115821 3 6 0 -0.203309 -1.338351 -0.638358 4 6 0 0.811187 -0.364342 0.018834 5 6 0 0.228686 1.061388 0.008579 6 6 0 -1.220984 1.217048 0.443167 7 1 0 -1.513795 2.251280 0.258726 8 1 0 -1.266764 1.052249 1.526510 9 8 0 0.889021 2.022259 -0.321389 10 6 0 1.073303 -0.759841 1.491338 11 1 0 1.516008 -1.758868 1.527250 12 1 0 1.774636 -0.064715 1.958464 13 1 0 0.164742 -0.777583 2.094565 14 6 0 2.135561 -0.399569 -0.750666 15 1 0 2.540146 -1.415321 -0.749801 16 1 0 1.998581 -0.085592 -1.787249 17 1 0 2.871446 0.267808 -0.301628 18 1 0 -0.207691 -1.149717 -1.718291 19 1 0 0.164791 -2.361310 -0.507548 20 1 0 -1.688077 -1.521701 0.934531 21 1 0 -2.284781 -1.905023 -0.665925 22 1 0 -2.217868 0.474623 -1.323463 23 1 0 -3.165005 0.309513 0.144031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1228579 1.6070884 1.2050746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.2802592373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.26D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000774 0.000351 -0.000752 Ang= -0.13 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. SCF Done: E(RB3LYP) = -388.636753151 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070988 -0.000093629 -0.000002073 2 6 -0.000065151 -0.000054781 0.000034190 3 6 0.000015995 -0.000066289 0.000042841 4 6 -0.000013851 0.000195425 0.000031700 5 6 -0.000033004 -0.000147229 0.000030113 6 6 0.000011024 0.000243520 -0.000115381 7 1 -0.000013240 0.000002709 0.000089148 8 1 0.000002194 -0.000098282 -0.000015697 9 8 0.000045595 -0.000029685 -0.000012635 10 6 0.000017839 -0.000064688 0.000024301 11 1 -0.000010005 0.000008155 -0.000073515 12 1 -0.000046775 -0.000027087 0.000029619 13 1 0.000070284 0.000020534 0.000029365 14 6 0.000008882 -0.000033972 -0.000036295 15 1 -0.000004620 0.000014430 -0.000056087 16 1 -0.000014462 0.000079858 0.000034426 17 1 -0.000013550 -0.000053582 0.000035361 18 1 -0.000028396 0.000045712 0.000021234 19 1 0.000015423 -0.000005916 -0.000080234 20 1 0.000029466 -0.000056805 -0.000023958 21 1 0.000026820 0.000076884 -0.000020228 22 1 -0.000016568 0.000058418 0.000016680 23 1 0.000087087 -0.000013699 0.000017125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243520 RMS 0.000061166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090163 RMS 0.000030381 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.14D-06 DEPred=-1.63D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 7.1352D-01 6.5877D-02 Trust test= 1.32D+00 RLast= 2.20D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00238 0.00263 0.00470 0.00576 Eigenvalues --- 0.01720 0.02301 0.03499 0.03935 0.04235 Eigenvalues --- 0.04532 0.04743 0.04824 0.05095 0.05243 Eigenvalues --- 0.05398 0.05515 0.05529 0.05594 0.05916 Eigenvalues --- 0.07028 0.07427 0.08065 0.08162 0.08538 Eigenvalues --- 0.08936 0.09199 0.10395 0.12134 0.13332 Eigenvalues --- 0.15080 0.15393 0.15955 0.16001 0.16013 Eigenvalues --- 0.16064 0.16398 0.17479 0.20037 0.25290 Eigenvalues --- 0.26296 0.27313 0.27797 0.28294 0.28326 Eigenvalues --- 0.29392 0.29626 0.30092 0.31890 0.31948 Eigenvalues --- 0.31969 0.31988 0.32014 0.32081 0.32127 Eigenvalues --- 0.32139 0.32154 0.32160 0.32206 0.32285 Eigenvalues --- 0.32517 0.41539 0.99918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.07093695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75766 -0.48792 -0.29382 -0.00003 0.02410 Iteration 1 RMS(Cart)= 0.00212139 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89094 -0.00000 -0.00001 0.00007 0.00006 2.89100 R2 2.90538 0.00007 0.00030 0.00008 0.00039 2.90577 R3 2.07083 -0.00006 0.00051 -0.00057 -0.00006 2.07077 R4 2.06617 -0.00009 0.00085 -0.00091 -0.00006 2.06612 R5 2.89386 -0.00000 -0.00018 0.00013 -0.00004 2.89382 R6 2.06954 -0.00007 0.00056 -0.00060 -0.00005 2.06950 R7 2.06712 -0.00008 0.00089 -0.00090 -0.00001 2.06711 R8 2.93352 0.00002 0.00034 0.00012 0.00046 2.93398 R9 2.07169 -0.00006 0.00056 -0.00060 -0.00004 2.07166 R10 2.06928 -0.00008 0.00074 -0.00078 -0.00005 2.06923 R11 2.91050 -0.00001 -0.00086 0.00049 -0.00038 2.91012 R12 2.92352 -0.00006 0.00040 -0.00019 0.00021 2.92373 R13 2.89525 -0.00003 -0.00009 -0.00015 -0.00024 2.89502 R14 2.87502 0.00001 -0.00009 0.00001 -0.00008 2.87494 R15 2.28976 0.00004 -0.00003 0.00003 0.00000 2.28977 R16 2.06092 -0.00009 0.00071 -0.00081 -0.00010 2.06082 R17 2.07258 -0.00009 0.00038 -0.00061 -0.00023 2.07235 R18 2.06606 -0.00008 0.00050 -0.00062 -0.00011 2.06595 R19 2.06428 -0.00006 0.00061 -0.00062 -0.00001 2.06427 R20 2.06117 -0.00007 0.00046 -0.00064 -0.00018 2.06099 R21 2.06615 -0.00006 0.00053 -0.00059 -0.00006 2.06609 R22 2.06305 -0.00009 0.00071 -0.00079 -0.00008 2.06298 R23 2.06020 -0.00006 0.00075 -0.00072 0.00004 2.06023 A1 1.94070 0.00003 -0.00007 -0.00008 -0.00015 1.94054 A2 1.90870 -0.00001 0.00005 0.00017 0.00022 1.90892 A3 1.93494 0.00000 -0.00065 0.00054 -0.00011 1.93483 A4 1.90375 -0.00001 -0.00006 -0.00006 -0.00011 1.90364 A5 1.91455 -0.00001 0.00041 -0.00036 0.00004 1.91459 A6 1.85919 0.00000 0.00034 -0.00021 0.00012 1.85931 A7 1.93747 -0.00002 0.00030 0.00006 0.00035 1.93783 A8 1.91413 0.00000 -0.00009 0.00001 -0.00008 1.91405 A9 1.92114 0.00001 -0.00025 0.00015 -0.00009 1.92105 A10 1.92637 0.00001 0.00018 -0.00017 0.00002 1.92638 A11 1.90937 0.00001 -0.00014 0.00005 -0.00009 1.90929 A12 1.85358 -0.00001 -0.00002 -0.00012 -0.00014 1.85344 A13 2.00138 0.00002 -0.00004 0.00013 0.00008 2.00146 A14 1.89507 -0.00002 0.00004 0.00011 0.00015 1.89521 A15 1.92712 0.00001 -0.00044 0.00046 0.00002 1.92714 A16 1.88776 -0.00000 -0.00029 0.00004 -0.00025 1.88751 A17 1.89219 -0.00002 0.00057 -0.00061 -0.00004 1.89215 A18 1.85434 -0.00000 0.00019 -0.00015 0.00005 1.85439 A19 1.90798 -0.00003 -0.00096 -0.00025 -0.00122 1.90676 A20 1.93186 0.00002 -0.00011 0.00008 -0.00003 1.93184 A21 1.91544 0.00000 0.00001 -0.00007 -0.00005 1.91538 A22 1.88291 0.00004 0.00121 0.00011 0.00133 1.88423 A23 1.92289 -0.00001 0.00018 -0.00006 0.00012 1.92301 A24 1.90256 -0.00002 -0.00030 0.00019 -0.00012 1.90244 A25 2.04113 0.00003 -0.00065 0.00019 -0.00048 2.04066 A26 2.12914 -0.00003 0.00048 -0.00021 0.00027 2.12941 A27 2.11289 0.00000 0.00018 0.00002 0.00021 2.11310 A28 1.96124 -0.00006 -0.00157 -0.00016 -0.00174 1.95950 A29 1.95685 0.00000 -0.00086 0.00053 -0.00033 1.95652 A30 1.90592 -0.00001 -0.00014 -0.00005 -0.00019 1.90574 A31 1.88026 0.00002 0.00079 -0.00038 0.00041 1.88067 A32 1.88237 0.00005 0.00140 -0.00001 0.00140 1.88377 A33 1.87375 -0.00000 0.00058 0.00006 0.00063 1.87438 A34 1.91078 -0.00000 0.00000 -0.00031 -0.00031 1.91047 A35 1.93170 0.00002 -0.00009 0.00012 0.00003 1.93173 A36 1.97080 0.00005 -0.00035 0.00040 0.00005 1.97086 A37 1.88331 -0.00001 -0.00012 0.00001 -0.00011 1.88320 A38 1.87996 -0.00002 0.00032 -0.00013 0.00019 1.88015 A39 1.88457 -0.00004 0.00025 -0.00011 0.00014 1.88472 A40 1.91860 -0.00001 0.00062 -0.00045 0.00017 1.91876 A41 1.94101 0.00002 0.00025 -0.00008 0.00017 1.94118 A42 1.94178 0.00003 -0.00005 0.00007 0.00002 1.94180 A43 1.89058 -0.00000 -0.00029 0.00032 0.00003 1.89061 A44 1.89505 -0.00002 -0.00035 0.00021 -0.00014 1.89492 A45 1.87519 -0.00002 -0.00024 -0.00003 -0.00027 1.87493 D1 -0.97365 -0.00000 0.00067 -0.00017 0.00050 -0.97315 D2 1.15967 0.00000 0.00104 -0.00033 0.00070 1.16037 D3 -3.09029 -0.00000 0.00081 -0.00038 0.00044 -3.08986 D4 1.12978 -0.00001 0.00059 -0.00018 0.00041 1.13018 D5 -3.02009 -0.00000 0.00095 -0.00034 0.00061 -3.01948 D6 -0.98687 -0.00001 0.00073 -0.00039 0.00034 -0.98653 D7 -3.10851 -0.00001 0.00065 -0.00002 0.00063 -3.10788 D8 -0.97519 -0.00000 0.00101 -0.00018 0.00083 -0.97436 D9 1.05803 -0.00001 0.00079 -0.00023 0.00056 1.05859 D10 0.91212 0.00001 0.00204 0.00026 0.00230 0.91442 D11 3.03303 -0.00001 0.00128 0.00003 0.00132 3.03434 D12 -1.17579 -0.00001 0.00138 0.00040 0.00178 -1.17400 D13 -1.19422 0.00001 0.00206 0.00014 0.00220 -1.19203 D14 0.92668 -0.00001 0.00131 -0.00009 0.00122 0.92790 D15 3.00105 -0.00001 0.00140 0.00028 0.00168 3.00273 D16 3.05874 0.00002 0.00146 0.00063 0.00209 3.06083 D17 -1.10354 0.00000 0.00070 0.00041 0.00111 -1.10243 D18 0.97083 -0.00000 0.00079 0.00078 0.00157 0.97240 D19 0.97355 -0.00000 -0.00128 -0.00001 -0.00129 0.97226 D20 -1.13971 -0.00000 -0.00090 -0.00022 -0.00112 -1.14083 D21 3.11703 0.00000 -0.00091 -0.00036 -0.00127 3.11576 D22 -1.15264 -0.00000 -0.00149 0.00005 -0.00144 -1.15408 D23 3.01729 -0.00000 -0.00111 -0.00016 -0.00127 3.01601 D24 0.99084 0.00000 -0.00112 -0.00030 -0.00142 0.98942 D25 3.09709 0.00000 -0.00148 0.00026 -0.00123 3.09586 D26 0.98383 -0.00000 -0.00111 0.00005 -0.00106 0.98277 D27 -1.04261 0.00001 -0.00112 -0.00010 -0.00121 -1.04382 D28 -0.85288 -0.00001 -0.00124 0.00027 -0.00097 -0.85385 D29 1.21881 0.00003 -0.00042 0.00030 -0.00012 1.21869 D30 -2.96366 0.00001 -0.00086 0.00054 -0.00032 -2.96398 D31 1.26439 -0.00002 -0.00144 0.00052 -0.00092 1.26347 D32 -2.94711 0.00003 -0.00062 0.00055 -0.00007 -2.94718 D33 -0.84639 0.00001 -0.00106 0.00079 -0.00027 -0.84666 D34 -3.01507 -0.00003 -0.00107 0.00005 -0.00102 -3.01608 D35 -0.94338 0.00002 -0.00025 0.00008 -0.00017 -0.94355 D36 1.15734 -0.00000 -0.00069 0.00032 -0.00036 1.15697 D37 0.79762 0.00004 0.00473 -0.00002 0.00471 0.80233 D38 -2.35126 0.00003 0.00682 -0.00009 0.00674 -2.34453 D39 -1.30426 0.00001 0.00470 -0.00004 0.00466 -1.29960 D40 1.83004 -0.00000 0.00679 -0.00011 0.00669 1.83673 D41 2.90387 0.00002 0.00424 -0.00030 0.00394 2.90780 D42 -0.24502 0.00001 0.00634 -0.00037 0.00597 -0.23905 D43 1.08397 0.00000 0.00158 -0.00023 0.00135 1.08533 D44 -3.12539 -0.00000 0.00138 -0.00034 0.00105 -3.12435 D45 -1.01037 -0.00000 0.00140 -0.00011 0.00129 -1.00907 D46 -3.11239 0.00000 0.00109 -0.00042 0.00067 -3.11172 D47 -1.03857 -0.00000 0.00089 -0.00053 0.00036 -1.03821 D48 1.07646 -0.00000 0.00090 -0.00030 0.00061 1.07707 D49 -1.02441 0.00000 0.00183 -0.00032 0.00151 -1.02290 D50 1.04941 -0.00000 0.00163 -0.00042 0.00121 1.05061 D51 -3.11875 0.00000 0.00165 -0.00019 0.00145 -3.11730 D52 -1.02953 -0.00002 0.00002 0.00002 0.00004 -1.02949 D53 1.06416 -0.00001 0.00024 0.00006 0.00030 1.06446 D54 -3.12931 -0.00001 0.00008 0.00001 0.00009 -3.12922 D55 -3.13129 0.00002 0.00110 0.00041 0.00151 -3.12978 D56 -1.03760 0.00002 0.00131 0.00046 0.00177 -1.03583 D57 1.05211 0.00003 0.00115 0.00040 0.00156 1.05367 D58 1.08889 -0.00001 -0.00030 0.00019 -0.00010 1.08879 D59 -3.10061 -0.00001 -0.00009 0.00024 0.00015 -3.10045 D60 -1.01089 -0.00000 -0.00024 0.00019 -0.00006 -1.01095 D61 -0.85314 -0.00003 -0.00516 -0.00028 -0.00543 -0.85857 D62 -3.01721 -0.00001 -0.00359 -0.00057 -0.00415 -3.02136 D63 1.24843 -0.00004 -0.00537 -0.00044 -0.00581 1.24262 D64 2.29568 -0.00002 -0.00724 -0.00021 -0.00745 2.28823 D65 0.13161 0.00001 -0.00566 -0.00050 -0.00616 0.12544 D66 -1.88594 -0.00003 -0.00744 -0.00037 -0.00782 -1.89376 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.018471 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-9.957076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011475 0.011417 0.006571 2 6 0 -0.000339 -0.009663 1.536235 3 6 0 1.432907 -0.003084 2.075471 4 6 0 2.307953 1.178155 1.575945 5 6 0 2.182271 1.291281 0.045287 6 6 0 0.779571 1.212117 -0.538390 7 1 0 0.872498 1.183344 -1.624580 8 1 0 0.253086 2.138432 -0.278825 9 8 0 3.149285 1.442120 -0.669088 10 6 0 1.828451 2.513045 2.193914 11 1 0 1.936163 2.470644 3.281020 12 1 0 2.433109 3.346348 1.828872 13 1 0 0.783447 2.732676 1.972105 14 6 0 3.769436 0.942459 1.970240 15 1 0 3.852366 0.850785 3.056558 16 1 0 4.158208 0.028092 1.517966 17 1 0 4.405068 1.765026 1.641680 18 1 0 1.921693 -0.938848 1.780093 19 1 0 1.429039 0.008222 3.170395 20 1 0 -0.556327 0.851918 1.920772 21 1 0 -0.522414 -0.898107 1.903183 22 1 0 0.435902 -0.914101 -0.372981 23 1 0 -1.035681 0.041102 -0.374896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529850 0.000000 3 C 2.523252 1.531344 0.000000 4 C 3.033803 2.596286 1.552597 0.000000 5 C 2.540094 2.946043 2.521622 1.539970 0.000000 6 C 1.537666 2.530824 2.955643 2.609121 1.521352 7 H 2.194420 3.489393 3.925819 3.507694 2.124997 8 H 2.162323 2.823646 3.394227 2.929980 2.131776 9 O 3.534662 4.109897 3.545021 2.411989 1.211693 10 C 3.798413 3.184504 2.549782 1.547172 2.496897 11 H 4.534657 3.598088 2.797489 2.171644 3.452744 12 H 4.518689 4.155733 3.504270 2.186481 2.732654 13 H 3.449707 2.885260 2.813692 2.213051 2.783335 14 C 4.360977 3.912301 2.522794 1.531976 2.519169 15 H 4.993619 4.230259 2.746890 2.164393 3.471456 16 H 4.435184 4.158759 2.781915 2.179324 2.769253 17 H 5.025394 4.750605 3.485416 2.178676 2.777360 18 H 2.790256 2.148735 1.096274 2.161614 2.837417 19 H 3.476331 2.171157 1.094989 2.164140 3.461200 20 H 2.160433 1.095131 2.170716 2.903349 3.348194 21 H 2.164585 1.093868 2.157320 3.525468 3.944683 22 H 1.095805 2.157179 2.796228 3.417663 2.844023 23 H 1.093342 2.174151 3.478531 4.034670 3.477746 6 7 8 9 10 6 C 0.000000 7 H 1.090538 0.000000 8 H 1.096641 1.762646 0.000000 9 O 2.384434 2.482678 3.004185 0.000000 10 C 3.202818 4.154858 2.955765 3.329905 0.000000 11 H 4.184434 5.182031 3.951659 4.258272 1.093252 12 H 3.590691 4.363534 3.264039 3.221615 1.092365 13 H 2.935081 3.917206 2.387696 3.773410 1.090628 14 C 3.912189 4.623095 4.342045 2.756864 2.506829 15 H 4.743024 5.559071 5.073227 3.837243 2.757444 16 H 4.128644 4.691066 4.788734 2.792957 3.472704 17 H 4.266455 4.846221 4.589850 2.649700 2.739242 18 H 3.362507 4.146844 4.061164 3.629667 3.477860 19 H 3.953006 4.968142 4.221111 4.444878 2.717937 20 H 2.821674 3.836784 2.673667 4.559307 2.919095 21 H 3.479869 4.327047 3.818787 5.057135 4.152956 22 H 2.160155 2.481208 3.059453 3.605815 4.502607 23 H 2.166367 2.550995 2.463523 4.423047 4.573023 11 12 13 14 15 11 H 0.000000 12 H 1.767073 0.000000 13 H 1.763710 1.765926 0.000000 14 C 2.722936 2.753985 3.481523 0.000000 15 H 2.519158 3.122393 3.759762 1.093329 0.000000 16 H 3.743248 3.752793 4.348566 1.091679 1.771336 17 H 3.046444 2.534608 3.763198 1.090228 1.772905 18 H 3.725269 4.315882 3.848709 2.643790 2.925687 19 H 2.516532 3.735094 3.045543 2.791170 2.568148 20 H 3.268495 3.894530 2.309736 4.326993 4.552646 21 H 4.392212 5.172624 3.859094 4.670348 4.850526 22 H 5.201827 5.195039 4.349620 4.477716 5.152551 23 H 5.300968 5.273875 4.007769 5.422292 6.026896 16 17 18 19 20 16 H 0.000000 17 H 1.758746 0.000000 18 H 2.450649 3.673859 0.000000 19 H 3.190499 3.778899 1.752880 0.000000 20 H 4.802893 5.052435 3.060591 2.493002 0.000000 21 H 4.786905 5.607204 2.447544 2.497084 1.750442 22 H 4.280067 5.195273 2.616088 3.793747 3.060171 23 H 5.528073 6.053119 3.788185 4.317988 2.481390 21 22 23 21 H 0.000000 22 H 2.469726 0.000000 23 H 2.516983 1.754416 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152917 0.215879 -0.259551 2 6 0 -1.635807 -1.217133 -0.119851 3 6 0 -0.200898 -1.336804 -0.641125 4 6 0 0.812027 -0.363089 0.019496 5 6 0 0.227105 1.061440 0.009888 6 6 0 -1.221734 1.214122 0.448140 7 1 0 -1.516355 2.248565 0.268137 8 1 0 -1.266776 1.044038 1.530574 9 8 0 0.884064 2.023197 -0.324221 10 6 0 1.072932 -0.761727 1.491486 11 1 0 1.517863 -1.759776 1.525185 12 1 0 1.772205 -0.066366 1.961328 13 1 0 0.163656 -0.783050 2.093343 14 6 0 2.137231 -0.395460 -0.748448 15 1 0 2.542861 -1.410759 -0.749397 16 1 0 2.001422 -0.079156 -1.784436 17 1 0 2.872028 0.271577 -0.297083 18 1 0 -0.204154 -1.145474 -1.720568 19 1 0 0.168234 -2.359625 -0.512367 20 1 0 -1.687405 -1.526955 0.929273 21 1 0 -2.281826 -1.904904 -0.673183 22 1 0 -2.217031 0.477248 -1.321796 23 1 0 -3.164862 0.305699 0.144547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1226317 1.6071755 1.2056838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.3007787489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.26D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000774 0.000173 -0.000653 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.636754205 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071960 -0.000038722 0.000008933 2 6 -0.000089083 -0.000070085 0.000026011 3 6 0.000070592 -0.000028460 0.000039218 4 6 -0.000077964 0.000163533 0.000131343 5 6 -0.000067581 -0.000044240 -0.000029881 6 6 0.000001477 0.000099843 -0.000076597 7 1 0.000005580 0.000014454 0.000065887 8 1 0.000017434 -0.000055854 -0.000013431 9 8 0.000059091 -0.000005120 -0.000013857 10 6 0.000081146 -0.000159779 -0.000052053 11 1 -0.000023410 0.000017413 -0.000041961 12 1 -0.000046481 -0.000014949 0.000020283 13 1 0.000027805 0.000037166 0.000025042 14 6 0.000070732 -0.000042706 -0.000051513 15 1 -0.000015243 0.000015720 -0.000034825 16 1 -0.000023092 0.000063287 0.000026270 17 1 -0.000014856 -0.000041379 0.000034624 18 1 -0.000031776 0.000036821 0.000018173 19 1 0.000011929 -0.000008560 -0.000064891 20 1 0.000031363 -0.000034663 -0.000023212 21 1 0.000025379 0.000068706 -0.000014522 22 1 -0.000013309 0.000043623 0.000014576 23 1 0.000072228 -0.000016047 0.000006384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163533 RMS 0.000053651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135460 RMS 0.000025306 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.05D-06 DEPred=-9.96D-07 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 7.1352D-01 6.6960D-02 Trust test= 1.06D+00 RLast= 2.23D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00204 0.00238 0.00254 0.00475 0.00573 Eigenvalues --- 0.01717 0.02312 0.03501 0.03953 0.04247 Eigenvalues --- 0.04494 0.04742 0.04807 0.05114 0.05247 Eigenvalues --- 0.05403 0.05513 0.05536 0.05601 0.05934 Eigenvalues --- 0.07030 0.07421 0.08071 0.08168 0.08554 Eigenvalues --- 0.08946 0.09207 0.10388 0.12134 0.13335 Eigenvalues --- 0.15160 0.15512 0.15988 0.16001 0.16014 Eigenvalues --- 0.16054 0.16529 0.17560 0.20029 0.25354 Eigenvalues --- 0.26604 0.27655 0.27809 0.28296 0.28400 Eigenvalues --- 0.29637 0.29835 0.30113 0.31892 0.31949 Eigenvalues --- 0.31972 0.31994 0.32017 0.32081 0.32133 Eigenvalues --- 0.32144 0.32159 0.32173 0.32288 0.32338 Eigenvalues --- 0.32528 0.34901 0.99833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.75855222D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50859 -0.52142 -0.08522 0.06786 0.00672 RFO-DIIS coefs: 0.02347 Iteration 1 RMS(Cart)= 0.00071333 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89100 0.00000 0.00001 0.00002 0.00003 2.89103 R2 2.90577 0.00005 0.00013 0.00013 0.00026 2.90603 R3 2.07077 -0.00005 -0.00012 -0.00001 -0.00013 2.07064 R4 2.06612 -0.00007 -0.00017 -0.00004 -0.00020 2.06591 R5 2.89382 0.00003 0.00001 0.00012 0.00013 2.89395 R6 2.06950 -0.00005 -0.00010 -0.00003 -0.00013 2.06937 R7 2.06711 -0.00007 -0.00015 -0.00005 -0.00020 2.06691 R8 2.93398 -0.00001 0.00000 0.00005 0.00005 2.93403 R9 2.07166 -0.00005 -0.00010 -0.00004 -0.00014 2.07151 R10 2.06923 -0.00006 -0.00015 -0.00003 -0.00019 2.06904 R11 2.91012 0.00003 -0.00013 0.00017 0.00003 2.91015 R12 2.92373 -0.00014 -0.00019 -0.00035 -0.00054 2.92319 R13 2.89502 0.00001 -0.00005 0.00008 0.00004 2.89505 R14 2.87494 -0.00001 -0.00004 -0.00005 -0.00009 2.87485 R15 2.28977 0.00005 0.00003 0.00003 0.00006 2.28983 R16 2.06082 -0.00007 -0.00018 -0.00001 -0.00019 2.06063 R17 2.07235 -0.00006 -0.00020 -0.00001 -0.00022 2.07213 R18 2.06595 -0.00005 -0.00017 0.00004 -0.00013 2.06582 R19 2.06427 -0.00004 -0.00011 0.00001 -0.00010 2.06417 R20 2.06099 -0.00002 -0.00012 0.00006 -0.00006 2.06093 R21 2.06609 -0.00004 -0.00010 0.00001 -0.00009 2.06600 R22 2.06298 -0.00007 -0.00017 -0.00004 -0.00022 2.06276 R23 2.06023 -0.00005 -0.00013 0.00002 -0.00011 2.06012 A1 1.94054 0.00002 -0.00006 0.00003 -0.00003 1.94051 A2 1.90892 -0.00001 0.00003 -0.00005 -0.00002 1.90890 A3 1.93483 0.00001 0.00002 0.00015 0.00018 1.93501 A4 1.90364 -0.00001 -0.00014 -0.00003 -0.00017 1.90347 A5 1.91459 -0.00001 0.00014 -0.00006 0.00008 1.91467 A6 1.85931 -0.00000 0.00000 -0.00005 -0.00004 1.85927 A7 1.93783 -0.00001 -0.00000 -0.00005 -0.00005 1.93778 A8 1.91405 -0.00000 -0.00005 -0.00008 -0.00012 1.91393 A9 1.92105 0.00001 0.00008 0.00010 0.00018 1.92123 A10 1.92638 0.00000 0.00002 -0.00011 -0.00009 1.92629 A11 1.90929 0.00000 0.00005 0.00007 0.00011 1.90940 A12 1.85344 -0.00000 -0.00009 0.00007 -0.00003 1.85341 A13 2.00146 0.00001 -0.00003 -0.00002 -0.00005 2.00141 A14 1.89521 -0.00001 -0.00000 -0.00004 -0.00004 1.89517 A15 1.92714 0.00001 0.00003 0.00006 0.00009 1.92723 A16 1.88751 0.00001 -0.00004 0.00009 0.00005 1.88756 A17 1.89215 -0.00001 0.00009 -0.00009 -0.00000 1.89215 A18 1.85439 -0.00000 -0.00006 0.00000 -0.00006 1.85434 A19 1.90676 -0.00001 -0.00040 -0.00008 -0.00048 1.90628 A20 1.93184 0.00001 0.00004 0.00008 0.00013 1.93196 A21 1.91538 -0.00001 -0.00016 0.00004 -0.00013 1.91526 A22 1.88423 0.00001 0.00057 -0.00003 0.00054 1.88477 A23 1.92301 -0.00001 0.00005 -0.00015 -0.00010 1.92291 A24 1.90244 -0.00000 -0.00009 0.00014 0.00005 1.90250 A25 2.04066 0.00001 -0.00017 0.00003 -0.00013 2.04053 A26 2.12941 -0.00003 0.00006 -0.00011 -0.00003 2.12938 A27 2.11310 0.00002 0.00006 0.00008 0.00016 2.11326 A28 1.95950 -0.00002 -0.00068 -0.00004 -0.00072 1.95878 A29 1.95652 0.00002 -0.00016 0.00020 0.00004 1.95656 A30 1.90574 -0.00000 -0.00004 -0.00002 -0.00006 1.90568 A31 1.88067 -0.00001 0.00024 -0.00017 0.00007 1.88073 A32 1.88377 0.00002 0.00057 -0.00004 0.00053 1.88430 A33 1.87438 -0.00000 0.00012 0.00007 0.00019 1.87457 A34 1.91047 0.00002 0.00001 0.00010 0.00011 1.91058 A35 1.93173 0.00002 0.00008 0.00007 0.00016 1.93189 A36 1.97086 0.00005 0.00023 0.00013 0.00036 1.97121 A37 1.88320 -0.00002 -0.00010 -0.00001 -0.00011 1.88309 A38 1.88015 -0.00004 -0.00009 -0.00014 -0.00023 1.87993 A39 1.88472 -0.00004 -0.00016 -0.00016 -0.00032 1.88440 A40 1.91876 -0.00003 0.00006 -0.00023 -0.00017 1.91859 A41 1.94118 0.00000 0.00019 -0.00008 0.00010 1.94128 A42 1.94180 0.00003 0.00015 0.00008 0.00023 1.94203 A43 1.89061 0.00001 -0.00009 0.00016 0.00008 1.89069 A44 1.89492 -0.00001 -0.00022 0.00001 -0.00021 1.89471 A45 1.87493 -0.00001 -0.00012 0.00008 -0.00004 1.87489 D1 -0.97315 0.00000 -0.00007 -0.00003 -0.00010 -0.97325 D2 1.16037 -0.00000 -0.00008 -0.00025 -0.00033 1.16004 D3 -3.08986 -0.00000 -0.00018 -0.00015 -0.00033 -3.09019 D4 1.13018 -0.00000 -0.00026 -0.00008 -0.00034 1.12984 D5 -3.01948 -0.00001 -0.00027 -0.00030 -0.00057 -3.02005 D6 -0.98653 -0.00000 -0.00037 -0.00020 -0.00057 -0.98710 D7 -3.10788 -0.00000 -0.00022 -0.00008 -0.00031 -3.10819 D8 -0.97436 -0.00001 -0.00024 -0.00030 -0.00054 -0.97490 D9 1.05859 -0.00001 -0.00033 -0.00020 -0.00053 1.05806 D10 0.91442 0.00000 0.00091 -0.00001 0.00090 0.91532 D11 3.03434 -0.00001 0.00061 -0.00011 0.00050 3.03484 D12 -1.17400 -0.00001 0.00064 0.00009 0.00073 -1.17328 D13 -1.19203 0.00000 0.00100 0.00006 0.00106 -1.19097 D14 0.92790 -0.00001 0.00070 -0.00005 0.00066 0.92855 D15 3.00273 -0.00000 0.00073 0.00015 0.00088 3.00362 D16 3.06083 0.00002 0.00099 0.00017 0.00116 3.06199 D17 -1.10243 0.00001 0.00070 0.00006 0.00076 -1.10168 D18 0.97240 0.00001 0.00072 0.00026 0.00099 0.97339 D19 0.97226 -0.00000 -0.00022 0.00012 -0.00010 0.97217 D20 -1.14083 -0.00001 -0.00014 0.00004 -0.00010 -1.14093 D21 3.11576 -0.00000 -0.00009 0.00003 -0.00006 3.11570 D22 -1.15408 0.00001 -0.00017 0.00032 0.00015 -1.15392 D23 3.01601 -0.00000 -0.00009 0.00024 0.00015 3.01616 D24 0.98942 0.00001 -0.00004 0.00023 0.00019 0.98961 D25 3.09586 0.00001 -0.00009 0.00026 0.00017 3.09604 D26 0.98277 0.00000 -0.00002 0.00019 0.00017 0.98294 D27 -1.04382 0.00001 0.00004 0.00017 0.00021 -1.04361 D28 -0.85385 -0.00000 -0.00046 -0.00013 -0.00058 -0.85443 D29 1.21869 0.00001 0.00003 -0.00017 -0.00014 1.21855 D30 -2.96398 0.00001 -0.00016 0.00009 -0.00008 -2.96405 D31 1.26347 -0.00001 -0.00051 -0.00012 -0.00063 1.26284 D32 -2.94718 0.00001 -0.00003 -0.00017 -0.00019 -2.94737 D33 -0.84666 0.00001 -0.00022 0.00009 -0.00013 -0.84679 D34 -3.01608 -0.00001 -0.00055 -0.00012 -0.00067 -3.01676 D35 -0.94355 0.00000 -0.00007 -0.00016 -0.00023 -0.94378 D36 1.15697 0.00000 -0.00026 0.00009 -0.00016 1.15681 D37 0.80233 0.00002 0.00161 0.00012 0.00173 0.80406 D38 -2.34453 0.00001 0.00251 0.00008 0.00258 -2.34194 D39 -1.29960 0.00000 0.00145 0.00008 0.00153 -1.29807 D40 1.83673 0.00000 0.00235 0.00004 0.00239 1.83911 D41 2.90780 -0.00000 0.00119 0.00002 0.00120 2.90901 D42 -0.23905 -0.00000 0.00208 -0.00002 0.00206 -0.23699 D43 1.08533 -0.00000 0.00013 -0.00005 0.00009 1.08541 D44 -3.12435 -0.00000 0.00006 0.00005 0.00012 -3.12423 D45 -1.00907 -0.00000 0.00008 -0.00002 0.00007 -1.00901 D46 -3.11172 0.00000 0.00003 -0.00012 -0.00009 -3.11181 D47 -1.03821 0.00000 -0.00004 -0.00002 -0.00006 -1.03827 D48 1.07707 0.00000 -0.00002 -0.00009 -0.00011 1.07696 D49 -1.02290 -0.00000 0.00037 -0.00024 0.00013 -1.02277 D50 1.05061 0.00000 0.00030 -0.00014 0.00016 1.05077 D51 -3.11730 -0.00000 0.00032 -0.00021 0.00011 -3.11719 D52 -1.02949 -0.00001 0.00066 -0.00037 0.00028 -1.02920 D53 1.06446 -0.00001 0.00071 -0.00038 0.00033 1.06479 D54 -3.12922 -0.00000 0.00079 -0.00028 0.00051 -3.12871 D55 -3.12978 0.00001 0.00122 -0.00020 0.00102 -3.12875 D56 -1.03583 0.00001 0.00128 -0.00020 0.00107 -1.03476 D57 1.05367 0.00002 0.00136 -0.00011 0.00125 1.05492 D58 1.08879 -0.00000 0.00055 -0.00016 0.00039 1.08918 D59 -3.10045 -0.00000 0.00060 -0.00016 0.00044 -3.10001 D60 -1.01095 0.00001 0.00068 -0.00006 0.00062 -1.01033 D61 -0.85857 -0.00000 -0.00181 -0.00003 -0.00184 -0.86041 D62 -3.02136 -0.00000 -0.00134 -0.00013 -0.00147 -3.02283 D63 1.24262 -0.00001 -0.00189 -0.00011 -0.00200 1.24062 D64 2.28823 0.00000 -0.00270 0.00001 -0.00269 2.28555 D65 0.12544 -0.00000 -0.00222 -0.00009 -0.00232 0.12313 D66 -1.89376 -0.00001 -0.00278 -0.00007 -0.00285 -1.89661 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006488 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-2.332455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011424 0.011614 0.006531 2 6 0 -0.000293 -0.009783 1.536206 3 6 0 1.433040 -0.003091 2.075404 4 6 0 2.307878 1.178359 1.575928 5 6 0 2.182265 1.290520 0.045177 6 6 0 0.779401 1.212754 -0.538175 7 1 0 0.871949 1.184568 -1.624312 8 1 0 0.253069 2.138781 -0.277757 9 8 0 3.149571 1.438686 -0.669418 10 6 0 1.828308 2.512986 2.193701 11 1 0 1.936037 2.470804 3.280745 12 1 0 2.432686 3.346418 1.828648 13 1 0 0.783324 2.732785 1.972124 14 6 0 3.769378 0.942741 1.970278 15 1 0 3.852035 0.850728 3.056540 16 1 0 4.158404 0.028731 1.517776 17 1 0 4.405046 1.765465 1.642380 18 1 0 1.921853 -0.938712 1.779895 19 1 0 1.429323 0.008046 3.170232 20 1 0 -0.556206 0.851745 1.920772 21 1 0 -0.522345 -0.898121 1.903121 22 1 0 0.436393 -0.913550 -0.373166 23 1 0 -1.035473 0.040905 -0.375083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529866 0.000000 3 C 2.523278 1.531412 0.000000 4 C 3.033721 2.596326 1.552624 0.000000 5 C 2.539560 2.945762 2.521228 1.539987 0.000000 6 C 1.537806 2.530924 2.955726 2.608995 1.521306 7 H 2.194497 3.489435 3.925972 3.507630 2.124934 8 H 2.162318 2.823293 3.393717 2.929300 2.132048 9 O 3.533459 4.109073 3.543903 2.412011 1.211726 10 C 3.798051 3.184406 2.549681 1.546887 2.497171 11 H 4.534391 3.598069 2.797501 2.171423 3.452912 12 H 4.518263 4.155597 3.504196 2.186303 2.733166 13 H 3.449631 2.885439 2.813862 2.213024 2.783935 14 C 4.360936 3.912305 2.522721 1.531995 2.519105 15 H 4.993294 4.229932 2.746483 2.164249 3.471291 16 H 4.435270 4.158916 2.782008 2.179329 2.768716 17 H 5.025655 4.750767 3.485416 2.178813 2.778019 18 H 2.790252 2.148707 1.096198 2.161622 2.836642 19 H 3.476316 2.171211 1.094891 2.164093 3.460872 20 H 2.160307 1.095062 2.170658 2.903200 3.348074 21 H 2.164651 1.093760 2.157381 3.525477 3.944239 22 H 1.095736 2.157126 2.796021 3.417237 2.842711 23 H 1.093235 2.174211 3.478560 4.034630 3.477354 6 7 8 9 10 6 C 0.000000 7 H 1.090438 0.000000 8 H 1.096526 1.762597 0.000000 9 O 2.384528 2.482732 3.005537 0.000000 10 C 3.202179 4.154099 2.954575 3.331262 0.000000 11 H 4.183855 5.181339 3.950387 4.259310 1.093183 12 H 3.589947 4.362617 3.262830 3.223926 1.092312 13 H 2.934640 3.916528 2.386625 3.775125 1.090596 14 C 3.912186 4.623273 4.341497 2.756468 2.506659 15 H 4.742796 5.559023 5.072393 3.836915 2.757365 16 H 4.128741 4.691424 4.788308 2.790975 3.472426 17 H 4.266803 4.846803 4.589685 2.650927 2.739036 18 H 3.362656 4.147197 4.060756 3.627458 3.477672 19 H 3.952974 4.968151 4.220454 4.443973 2.718001 20 H 2.821452 3.836407 2.672998 4.559207 2.918924 21 H 3.479980 4.327174 3.818412 5.055848 4.152790 22 H 2.160105 2.481365 3.059320 3.603070 4.501931 23 H 2.166471 2.550843 2.463919 4.422105 4.572863 11 12 13 14 15 11 H 0.000000 12 H 1.766902 0.000000 13 H 1.763482 1.765652 0.000000 14 C 2.722763 2.753991 3.481491 0.000000 15 H 2.519119 3.122617 3.759665 1.093281 0.000000 16 H 3.743086 3.752571 4.348506 1.091565 1.771253 17 H 3.045939 2.534623 3.763152 1.090168 1.772685 18 H 3.725259 4.315746 3.848778 2.643758 2.925324 19 H 2.516774 3.735146 3.045814 2.790950 2.567601 20 H 3.268357 3.894272 2.309824 4.326824 4.552204 21 H 4.392169 5.172414 3.859147 4.670350 4.850160 22 H 5.201332 5.194275 4.349311 4.477313 5.151909 23 H 5.300883 5.273611 4.007945 5.422233 6.026573 16 17 18 19 20 16 H 0.000000 17 H 1.758581 0.000000 18 H 2.450879 3.673926 0.000000 19 H 3.190442 3.778596 1.752705 0.000000 20 H 4.802843 5.052367 3.060451 2.493051 0.000000 21 H 4.787166 5.607305 2.447640 2.497142 1.750283 22 H 4.279827 5.195167 2.615894 3.793536 3.060012 23 H 5.528057 6.053389 3.788055 4.318050 2.481553 21 22 23 21 H 0.000000 22 H 2.470000 0.000000 23 H 2.516999 1.754245 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152722 0.215379 -0.259425 2 6 0 -1.635190 -1.217638 -0.121180 3 6 0 -0.200004 -1.336182 -0.642153 4 6 0 0.812284 -0.362718 0.019876 5 6 0 0.226488 1.061470 0.010501 6 6 0 -1.222058 1.213155 0.449910 7 1 0 -1.517152 2.247627 0.271462 8 1 0 -1.266975 1.041251 1.531945 9 8 0 0.882383 2.023459 -0.325145 10 6 0 1.072773 -0.762479 1.491336 11 1 0 1.518163 -1.760268 1.524425 12 1 0 1.771454 -0.067301 1.962206 13 1 0 0.163515 -0.784880 2.093123 14 6 0 2.137747 -0.393899 -0.747707 15 1 0 2.543404 -1.409134 -0.749678 16 1 0 2.002334 -0.076348 -1.783245 17 1 0 2.872481 0.272449 -0.295364 18 1 0 -0.203046 -1.143715 -1.721318 19 1 0 0.169541 -2.358882 -0.514455 20 1 0 -1.686862 -1.528447 0.927575 21 1 0 -2.280757 -1.905103 -0.675207 22 1 0 -2.216223 0.478020 -1.321322 23 1 0 -3.164851 0.304522 0.144071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1226312 1.6072800 1.2059351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.3171536498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.26D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000289 0.000063 -0.000226 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.636754509 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008602 -0.000010635 0.000013440 2 6 -0.000021043 -0.000005103 -0.000005334 3 6 0.000018502 -0.000013172 0.000001492 4 6 -0.000025813 0.000062366 0.000060579 5 6 -0.000015923 -0.000007656 -0.000038017 6 6 0.000005736 0.000013312 -0.000008798 7 1 0.000004706 0.000001648 0.000005086 8 1 0.000000991 -0.000003599 0.000002565 9 8 0.000006431 0.000000896 0.000000889 10 6 0.000031178 -0.000068374 -0.000030554 11 1 -0.000008113 0.000009154 0.000005671 12 1 -0.000006367 0.000007158 0.000004681 13 1 -0.000001001 0.000010896 0.000006116 14 6 0.000029007 -0.000016852 -0.000006500 15 1 -0.000007360 0.000003962 0.000000842 16 1 -0.000009134 0.000007331 -0.000000619 17 1 -0.000005935 -0.000001468 0.000003810 18 1 -0.000005007 0.000003652 0.000000257 19 1 0.000000057 -0.000000685 -0.000003021 20 1 0.000005353 -0.000002407 -0.000001912 21 1 0.000004903 0.000006163 -0.000004481 22 1 0.000000393 0.000002742 -0.000001771 23 1 0.000007041 0.000000671 -0.000004420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068374 RMS 0.000017227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046219 RMS 0.000006315 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.04D-07 DEPred=-2.33D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.46D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00212 0.00236 0.00253 0.00475 0.00555 Eigenvalues --- 0.01712 0.02308 0.03502 0.03967 0.04226 Eigenvalues --- 0.04371 0.04732 0.04802 0.05127 0.05228 Eigenvalues --- 0.05365 0.05510 0.05536 0.05599 0.05950 Eigenvalues --- 0.07002 0.07410 0.08070 0.08163 0.08535 Eigenvalues --- 0.08969 0.09189 0.10392 0.12138 0.13356 Eigenvalues --- 0.14455 0.15496 0.15960 0.16000 0.16028 Eigenvalues --- 0.16147 0.16176 0.17607 0.19908 0.25125 Eigenvalues --- 0.26059 0.27160 0.27798 0.28003 0.28321 Eigenvalues --- 0.28817 0.29781 0.30176 0.31886 0.31946 Eigenvalues --- 0.31961 0.31991 0.32017 0.32083 0.32112 Eigenvalues --- 0.32149 0.32160 0.32165 0.32195 0.32313 Eigenvalues --- 0.32662 0.35932 0.99703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.74539385D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.26687 -0.23958 -0.09958 0.06678 0.00527 RFO-DIIS coefs: 0.00025 0.00000 Iteration 1 RMS(Cart)= 0.00012102 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89103 -0.00000 0.00001 -0.00003 -0.00002 2.89101 R2 2.90603 0.00001 0.00007 -0.00001 0.00005 2.90609 R3 2.07064 -0.00000 -0.00005 0.00005 -0.00001 2.07063 R4 2.06591 -0.00000 -0.00008 0.00006 -0.00002 2.06589 R5 2.89395 0.00001 0.00005 -0.00000 0.00005 2.89400 R6 2.06937 -0.00000 -0.00006 0.00004 -0.00002 2.06935 R7 2.06691 -0.00001 -0.00008 0.00005 -0.00004 2.06687 R8 2.93403 0.00000 0.00001 0.00002 0.00002 2.93406 R9 2.07151 -0.00001 -0.00006 0.00003 -0.00002 2.07149 R10 2.06904 -0.00000 -0.00007 0.00006 -0.00001 2.06903 R11 2.91015 0.00003 0.00003 0.00009 0.00013 2.91028 R12 2.92319 -0.00005 -0.00017 -0.00006 -0.00023 2.92296 R13 2.89505 0.00001 0.00001 0.00002 0.00003 2.89509 R14 2.87485 -0.00001 -0.00002 -0.00002 -0.00004 2.87481 R15 2.28983 0.00000 0.00002 -0.00001 0.00001 2.28984 R16 2.06063 -0.00000 -0.00008 0.00005 -0.00002 2.06061 R17 2.07213 -0.00000 -0.00007 0.00005 -0.00002 2.07211 R18 2.06582 0.00000 -0.00005 0.00006 0.00001 2.06583 R19 2.06417 0.00000 -0.00005 0.00005 0.00000 2.06417 R20 2.06093 0.00000 -0.00003 0.00004 0.00001 2.06094 R21 2.06600 -0.00000 -0.00004 0.00004 -0.00000 2.06600 R22 2.06276 -0.00001 -0.00008 0.00004 -0.00004 2.06272 R23 2.06012 -0.00001 -0.00005 0.00003 -0.00002 2.06010 A1 1.94051 0.00000 0.00000 -0.00003 -0.00003 1.94048 A2 1.90890 -0.00000 -0.00003 0.00005 0.00002 1.90892 A3 1.93501 0.00000 0.00008 -0.00002 0.00006 1.93507 A4 1.90347 -0.00000 -0.00005 0.00002 -0.00003 1.90344 A5 1.91467 -0.00000 0.00002 -0.00004 -0.00002 1.91466 A6 1.85927 -0.00000 -0.00003 0.00002 -0.00001 1.85926 A7 1.93778 0.00000 -0.00003 -0.00000 -0.00003 1.93775 A8 1.91393 0.00000 -0.00004 0.00005 0.00001 1.91394 A9 1.92123 -0.00000 0.00007 -0.00005 0.00002 1.92125 A10 1.92629 -0.00000 -0.00004 0.00001 -0.00002 1.92627 A11 1.90940 0.00000 0.00005 -0.00005 0.00000 1.90940 A12 1.85341 0.00000 -0.00001 0.00004 0.00003 1.85344 A13 2.00141 -0.00000 0.00001 -0.00002 -0.00001 2.00140 A14 1.89517 -0.00000 -0.00004 0.00002 -0.00002 1.89515 A15 1.92723 0.00000 0.00004 -0.00004 0.00001 1.92724 A16 1.88756 0.00000 0.00003 -0.00001 0.00002 1.88758 A17 1.89215 -0.00000 -0.00001 0.00002 0.00001 1.89216 A18 1.85434 -0.00000 -0.00003 0.00004 0.00001 1.85434 A19 1.90628 -0.00000 -0.00007 -0.00004 -0.00011 1.90618 A20 1.93196 0.00001 0.00007 0.00001 0.00008 1.93204 A21 1.91526 -0.00000 -0.00003 -0.00003 -0.00007 1.91519 A22 1.88477 0.00000 0.00010 0.00002 0.00012 1.88489 A23 1.92291 -0.00000 -0.00007 0.00002 -0.00005 1.92285 A24 1.90250 0.00000 0.00002 0.00003 0.00004 1.90254 A25 2.04053 0.00000 -0.00001 -0.00000 -0.00001 2.04052 A26 2.12938 -0.00000 -0.00004 0.00002 -0.00002 2.12937 A27 2.11326 0.00000 0.00005 -0.00002 0.00003 2.11329 A28 1.95878 -0.00000 -0.00012 0.00000 -0.00011 1.95866 A29 1.95656 0.00000 0.00005 -0.00003 0.00002 1.95658 A30 1.90568 -0.00000 -0.00000 -0.00002 -0.00002 1.90566 A31 1.88073 -0.00000 -0.00003 0.00002 -0.00001 1.88072 A32 1.88430 0.00000 0.00008 -0.00001 0.00008 1.88437 A33 1.87457 0.00000 0.00002 0.00004 0.00006 1.87463 A34 1.91058 0.00001 0.00004 0.00007 0.00012 1.91069 A35 1.93189 0.00001 0.00005 0.00002 0.00007 1.93196 A36 1.97121 0.00001 0.00012 -0.00002 0.00010 1.97131 A37 1.88309 -0.00001 -0.00003 -0.00003 -0.00006 1.88303 A38 1.87993 -0.00001 -0.00008 -0.00003 -0.00012 1.87981 A39 1.88440 -0.00001 -0.00011 -0.00001 -0.00012 1.88427 A40 1.91859 -0.00001 -0.00008 0.00002 -0.00007 1.91853 A41 1.94128 -0.00001 0.00002 -0.00005 -0.00003 1.94125 A42 1.94203 -0.00000 0.00008 -0.00008 -0.00000 1.94203 A43 1.89069 0.00001 0.00003 0.00004 0.00008 1.89077 A44 1.89471 0.00000 -0.00005 0.00004 -0.00002 1.89469 A45 1.87489 0.00001 0.00000 0.00004 0.00004 1.87493 D1 -0.97325 -0.00000 -0.00002 -0.00008 -0.00011 -0.97336 D2 1.16004 -0.00000 -0.00012 -0.00003 -0.00015 1.15989 D3 -3.09019 0.00000 -0.00011 0.00001 -0.00010 -3.09029 D4 1.12984 -0.00000 -0.00010 -0.00005 -0.00014 1.12970 D5 -3.02005 -0.00000 -0.00019 0.00001 -0.00019 -3.02024 D6 -0.98710 0.00000 -0.00019 0.00005 -0.00014 -0.98724 D7 -3.10819 0.00000 -0.00010 -0.00000 -0.00011 -3.10829 D8 -0.97490 -0.00000 -0.00020 0.00005 -0.00015 -0.97505 D9 1.05806 0.00000 -0.00020 0.00009 -0.00010 1.05796 D10 0.91532 0.00000 0.00015 0.00005 0.00020 0.91552 D11 3.03484 -0.00000 0.00007 0.00005 0.00012 3.03497 D12 -1.17328 0.00000 0.00012 0.00007 0.00020 -1.17308 D13 -1.19097 0.00000 0.00021 -0.00000 0.00021 -1.19076 D14 0.92855 -0.00000 0.00013 -0.00000 0.00013 0.92868 D15 3.00362 -0.00000 0.00018 0.00002 0.00020 3.00382 D16 3.06199 0.00000 0.00026 -0.00002 0.00024 3.06223 D17 -1.10168 0.00000 0.00018 -0.00002 0.00016 -1.10151 D18 0.97339 0.00000 0.00024 0.00000 0.00024 0.97362 D19 0.97217 0.00000 -0.00002 0.00009 0.00007 0.97223 D20 -1.14093 0.00000 -0.00004 0.00010 0.00007 -1.14086 D21 3.11570 0.00000 0.00000 0.00007 0.00007 3.11577 D22 -1.15392 0.00000 0.00008 0.00002 0.00009 -1.15383 D23 3.01616 0.00000 0.00006 0.00003 0.00009 3.01626 D24 0.98961 0.00000 0.00010 -0.00000 0.00010 0.98971 D25 3.09604 0.00000 0.00008 -0.00001 0.00007 3.09611 D26 0.98294 -0.00000 0.00007 0.00001 0.00007 0.98301 D27 -1.04361 0.00000 0.00010 -0.00003 0.00008 -1.04354 D28 -0.85443 -0.00000 -0.00006 -0.00002 -0.00009 -0.85452 D29 1.21855 0.00000 0.00005 -0.00002 0.00003 1.21858 D30 -2.96405 0.00000 0.00009 -0.00000 0.00009 -2.96396 D31 1.26284 -0.00000 -0.00009 -0.00002 -0.00011 1.26273 D32 -2.94737 0.00000 0.00003 -0.00002 0.00001 -2.94736 D33 -0.84679 0.00000 0.00007 -0.00000 0.00007 -0.84672 D34 -3.01676 -0.00000 -0.00012 0.00002 -0.00009 -3.01685 D35 -0.94378 0.00000 -0.00000 0.00003 0.00003 -0.94375 D36 1.15681 0.00000 0.00004 0.00005 0.00009 1.15689 D37 0.80406 0.00000 0.00023 0.00000 0.00023 0.80429 D38 -2.34194 0.00000 0.00035 -0.00000 0.00035 -2.34159 D39 -1.29807 -0.00000 0.00014 -0.00000 0.00014 -1.29793 D40 1.83911 -0.00000 0.00026 -0.00000 0.00025 1.83937 D41 2.90901 -0.00000 0.00010 -0.00005 0.00004 2.90905 D42 -0.23699 -0.00000 0.00022 -0.00006 0.00016 -0.23683 D43 1.08541 -0.00000 -0.00011 -0.00007 -0.00018 1.08524 D44 -3.12423 0.00000 -0.00009 -0.00005 -0.00013 -3.12437 D45 -1.00901 -0.00000 -0.00011 -0.00006 -0.00017 -1.00918 D46 -3.11181 -0.00000 -0.00010 -0.00010 -0.00019 -3.11200 D47 -1.03827 0.00000 -0.00008 -0.00007 -0.00015 -1.03842 D48 1.07696 -0.00000 -0.00010 -0.00009 -0.00019 1.07677 D49 -1.02277 -0.00000 -0.00012 -0.00005 -0.00017 -1.02293 D50 1.05077 0.00000 -0.00010 -0.00003 -0.00012 1.05065 D51 -3.11719 -0.00000 -0.00012 -0.00004 -0.00016 -3.11735 D52 -1.02920 -0.00000 0.00005 -0.00004 0.00001 -1.02919 D53 1.06479 -0.00000 0.00004 -0.00000 0.00004 1.06483 D54 -3.12871 -0.00000 0.00011 -0.00004 0.00007 -3.12864 D55 -3.12875 0.00000 0.00020 0.00002 0.00022 -3.12853 D56 -1.03476 0.00000 0.00020 0.00005 0.00025 -1.03450 D57 1.05492 0.00000 0.00027 0.00002 0.00028 1.05520 D58 1.08918 0.00000 0.00012 -0.00003 0.00009 1.08927 D59 -3.10001 0.00000 0.00012 0.00000 0.00012 -3.09989 D60 -1.01033 0.00000 0.00019 -0.00004 0.00015 -1.01018 D61 -0.86041 0.00000 -0.00026 -0.00002 -0.00028 -0.86069 D62 -3.02283 -0.00000 -0.00023 0.00000 -0.00023 -3.02306 D63 1.24062 -0.00000 -0.00028 -0.00005 -0.00033 1.24029 D64 2.28555 0.00000 -0.00038 -0.00001 -0.00040 2.28515 D65 0.12313 -0.00000 -0.00035 0.00001 -0.00034 0.12279 D66 -1.89661 -0.00000 -0.00040 -0.00004 -0.00045 -1.89705 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.864072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5378 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5526 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.54 -DE/DX = 0.0 ! ! R12 R(4,10) 1.5469 -DE/DX = 0.0 ! ! R13 R(4,14) 1.532 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5213 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2117 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0965 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0932 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0916 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.183 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.3718 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.868 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.0608 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.7027 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.5283 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0263 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.6602 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.0784 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.3685 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.4004 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.1927 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6724 -DE/DX = 0.0 ! ! A14 A(2,3,18) 108.5851 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.4224 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.1493 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.4123 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.2456 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.222 -DE/DX = 0.0 ! ! A20 A(3,4,10) 110.6932 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.7362 -DE/DX = 0.0 ! ! A22 A(5,4,10) 107.9896 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.1746 -DE/DX = 0.0 ! ! A24 A(10,4,14) 109.005 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.9138 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.0046 -DE/DX = 0.0 ! ! A27 A(6,5,9) 121.0811 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.2298 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.1028 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.1875 -DE/DX = 0.0 ! ! A31 A(5,6,7) 107.7581 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.9623 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.4051 -DE/DX = 0.0 ! ! A34 A(4,10,11) 109.4679 -DE/DX = 0.0 ! ! A35 A(4,10,12) 110.6891 -DE/DX = 0.0 ! ! A36 A(4,10,13) 112.9422 -DE/DX = 0.0 ! ! A37 A(11,10,12) 107.893 -DE/DX = 0.0 ! ! A38 A(11,10,13) 107.7119 -DE/DX = 0.0 ! ! A39 A(12,10,13) 107.968 -DE/DX = 0.0 ! ! A40 A(4,14,15) 109.9272 -DE/DX = 0.0 ! ! A41 A(4,14,16) 111.2272 -DE/DX = 0.0 ! ! A42 A(4,14,17) 111.2704 -DE/DX = 0.0 ! ! A43 A(15,14,16) 108.3286 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.5587 -DE/DX = 0.0 ! ! A45 A(16,14,17) 107.4231 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.7632 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 66.4654 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.0548 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 64.7351 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -173.0363 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.5565 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -178.086 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.8575 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.6224 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.4441 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 173.8838 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.2239 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.2376 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 53.2021 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 172.0945 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 175.4389 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -63.1214 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.7709 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.701 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -65.3705 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 178.5165 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.115 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.8135 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.7005 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.3898 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 56.3183 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -59.7947 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -48.9553 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 69.8175 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -169.8277 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 72.3552 -DE/DX = 0.0 ! ! D32 D(18,3,4,10) -168.8719 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) -48.5172 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -172.8474 -DE/DX = 0.0 ! ! D35 D(19,3,4,10) -54.0745 -DE/DX = 0.0 ! ! D36 D(19,3,4,14) 66.2802 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 46.0691 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -134.1834 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) -74.374 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 105.3735 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 166.6739 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -13.5786 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 62.1896 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) -179.0053 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -57.8118 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -178.2934 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) -59.4884 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) 61.7051 -DE/DX = 0.0 ! ! D49 D(14,4,10,11) -58.6003 -DE/DX = 0.0 ! ! D50 D(14,4,10,12) 60.2048 -DE/DX = 0.0 ! ! D51 D(14,4,10,13) -178.6017 -DE/DX = 0.0 ! ! D52 D(3,4,14,15) -58.969 -DE/DX = 0.0 ! ! D53 D(3,4,14,16) 61.0082 -DE/DX = 0.0 ! ! D54 D(3,4,14,17) -179.2621 -DE/DX = 0.0 ! ! D55 D(5,4,14,15) -179.2644 -DE/DX = 0.0 ! ! D56 D(5,4,14,16) -59.2872 -DE/DX = 0.0 ! ! D57 D(5,4,14,17) 60.4424 -DE/DX = 0.0 ! ! D58 D(10,4,14,15) 62.4055 -DE/DX = 0.0 ! ! D59 D(10,4,14,16) -177.6174 -DE/DX = 0.0 ! ! D60 D(10,4,14,17) -57.8877 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -49.298 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -173.1953 -DE/DX = 0.0 ! ! D63 D(4,5,6,8) 71.0824 -DE/DX = 0.0 ! ! D64 D(9,5,6,1) 130.9521 -DE/DX = 0.0 ! ! D65 D(9,5,6,7) 7.0547 -DE/DX = 0.0 ! ! D66 D(9,5,6,8) -108.6675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011424 0.011614 0.006531 2 6 0 -0.000293 -0.009783 1.536206 3 6 0 1.433040 -0.003091 2.075404 4 6 0 2.307878 1.178359 1.575928 5 6 0 2.182265 1.290520 0.045177 6 6 0 0.779401 1.212754 -0.538175 7 1 0 0.871949 1.184568 -1.624312 8 1 0 0.253069 2.138781 -0.277757 9 8 0 3.149571 1.438686 -0.669418 10 6 0 1.828308 2.512986 2.193701 11 1 0 1.936037 2.470804 3.280745 12 1 0 2.432686 3.346418 1.828648 13 1 0 0.783324 2.732785 1.972124 14 6 0 3.769378 0.942741 1.970278 15 1 0 3.852035 0.850728 3.056540 16 1 0 4.158404 0.028731 1.517776 17 1 0 4.405046 1.765465 1.642380 18 1 0 1.921853 -0.938712 1.779895 19 1 0 1.429323 0.008046 3.170232 20 1 0 -0.556206 0.851745 1.920772 21 1 0 -0.522345 -0.898121 1.903121 22 1 0 0.436393 -0.913550 -0.373166 23 1 0 -1.035473 0.040905 -0.375083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529866 0.000000 3 C 2.523278 1.531412 0.000000 4 C 3.033721 2.596326 1.552624 0.000000 5 C 2.539560 2.945762 2.521228 1.539987 0.000000 6 C 1.537806 2.530924 2.955726 2.608995 1.521306 7 H 2.194497 3.489435 3.925972 3.507630 2.124934 8 H 2.162318 2.823293 3.393717 2.929300 2.132048 9 O 3.533459 4.109073 3.543903 2.412011 1.211726 10 C 3.798051 3.184406 2.549681 1.546887 2.497171 11 H 4.534391 3.598069 2.797501 2.171423 3.452912 12 H 4.518263 4.155597 3.504196 2.186303 2.733166 13 H 3.449631 2.885439 2.813862 2.213024 2.783935 14 C 4.360936 3.912305 2.522721 1.531995 2.519105 15 H 4.993294 4.229932 2.746483 2.164249 3.471291 16 H 4.435270 4.158916 2.782008 2.179329 2.768716 17 H 5.025655 4.750767 3.485416 2.178813 2.778019 18 H 2.790252 2.148707 1.096198 2.161622 2.836642 19 H 3.476316 2.171211 1.094891 2.164093 3.460872 20 H 2.160307 1.095062 2.170658 2.903200 3.348074 21 H 2.164651 1.093760 2.157381 3.525477 3.944239 22 H 1.095736 2.157126 2.796021 3.417237 2.842711 23 H 1.093235 2.174211 3.478560 4.034630 3.477354 6 7 8 9 10 6 C 0.000000 7 H 1.090438 0.000000 8 H 1.096526 1.762597 0.000000 9 O 2.384528 2.482732 3.005537 0.000000 10 C 3.202179 4.154099 2.954575 3.331262 0.000000 11 H 4.183855 5.181339 3.950387 4.259310 1.093183 12 H 3.589947 4.362617 3.262830 3.223926 1.092312 13 H 2.934640 3.916528 2.386625 3.775125 1.090596 14 C 3.912186 4.623273 4.341497 2.756468 2.506659 15 H 4.742796 5.559023 5.072393 3.836915 2.757365 16 H 4.128741 4.691424 4.788308 2.790975 3.472426 17 H 4.266803 4.846803 4.589685 2.650927 2.739036 18 H 3.362656 4.147197 4.060756 3.627458 3.477672 19 H 3.952974 4.968151 4.220454 4.443973 2.718001 20 H 2.821452 3.836407 2.672998 4.559207 2.918924 21 H 3.479980 4.327174 3.818412 5.055848 4.152790 22 H 2.160105 2.481365 3.059320 3.603070 4.501931 23 H 2.166471 2.550843 2.463919 4.422105 4.572863 11 12 13 14 15 11 H 0.000000 12 H 1.766902 0.000000 13 H 1.763482 1.765652 0.000000 14 C 2.722763 2.753991 3.481491 0.000000 15 H 2.519119 3.122617 3.759665 1.093281 0.000000 16 H 3.743086 3.752571 4.348506 1.091565 1.771253 17 H 3.045939 2.534623 3.763152 1.090168 1.772685 18 H 3.725259 4.315746 3.848778 2.643758 2.925324 19 H 2.516774 3.735146 3.045814 2.790950 2.567601 20 H 3.268357 3.894272 2.309824 4.326824 4.552204 21 H 4.392169 5.172414 3.859147 4.670350 4.850160 22 H 5.201332 5.194275 4.349311 4.477313 5.151909 23 H 5.300883 5.273611 4.007945 5.422233 6.026573 16 17 18 19 20 16 H 0.000000 17 H 1.758581 0.000000 18 H 2.450879 3.673926 0.000000 19 H 3.190442 3.778596 1.752705 0.000000 20 H 4.802843 5.052367 3.060451 2.493051 0.000000 21 H 4.787166 5.607305 2.447640 2.497142 1.750283 22 H 4.279827 5.195167 2.615894 3.793536 3.060012 23 H 5.528057 6.053389 3.788055 4.318050 2.481553 21 22 23 21 H 0.000000 22 H 2.470000 0.000000 23 H 2.516999 1.754245 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152722 0.215379 -0.259425 2 6 0 -1.635190 -1.217638 -0.121180 3 6 0 -0.200004 -1.336182 -0.642153 4 6 0 0.812284 -0.362718 0.019876 5 6 0 0.226488 1.061470 0.010501 6 6 0 -1.222058 1.213155 0.449910 7 1 0 -1.517152 2.247627 0.271462 8 1 0 -1.266975 1.041251 1.531945 9 8 0 0.882383 2.023459 -0.325145 10 6 0 1.072773 -0.762479 1.491336 11 1 0 1.518163 -1.760268 1.524425 12 1 0 1.771454 -0.067301 1.962206 13 1 0 0.163515 -0.784880 2.093123 14 6 0 2.137747 -0.393899 -0.747707 15 1 0 2.543404 -1.409134 -0.749678 16 1 0 2.002334 -0.076348 -1.783245 17 1 0 2.872481 0.272449 -0.295364 18 1 0 -0.203046 -1.143715 -1.721318 19 1 0 0.169541 -2.358882 -0.514455 20 1 0 -1.686862 -1.528447 0.927575 21 1 0 -2.280757 -1.905103 -0.675207 22 1 0 -2.216223 0.478020 -1.321322 23 1 0 -3.164851 0.304522 0.144071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1226312 1.6072800 1.2059351 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11258 -10.25527 -10.19295 -10.17971 -10.17732 Alpha occ. eigenvalues -- -10.17643 -10.17557 -10.17146 -10.15616 -1.04616 Alpha occ. eigenvalues -- -0.84781 -0.79335 -0.74118 -0.69383 -0.67639 Alpha occ. eigenvalues -- -0.60711 -0.59593 -0.51586 -0.48173 -0.47621 Alpha occ. eigenvalues -- -0.45801 -0.44387 -0.43773 -0.43026 -0.40792 Alpha occ. eigenvalues -- -0.39858 -0.38294 -0.37660 -0.36912 -0.35904 Alpha occ. eigenvalues -- -0.35115 -0.33633 -0.32792 -0.32158 -0.24515 Alpha virt. eigenvalues -- -0.02674 -0.00066 0.01313 0.01344 0.02033 Alpha virt. eigenvalues -- 0.03955 0.04118 0.04505 0.04918 0.05834 Alpha virt. eigenvalues -- 0.06780 0.07304 0.07823 0.08123 0.08826 Alpha virt. eigenvalues -- 0.09463 0.09808 0.10361 0.11823 0.12190 Alpha virt. eigenvalues -- 0.12392 0.12724 0.13087 0.13663 0.15407 Alpha virt. eigenvalues -- 0.16414 0.16686 0.17259 0.17328 0.17957 Alpha virt. eigenvalues -- 0.18255 0.19209 0.19407 0.20256 0.20519 Alpha virt. eigenvalues -- 0.21251 0.21685 0.22300 0.22819 0.23195 Alpha virt. eigenvalues -- 0.23841 0.24331 0.24793 0.25724 0.26367 Alpha virt. eigenvalues -- 0.27100 0.27690 0.28195 0.29132 0.30302 Alpha virt. eigenvalues -- 0.30410 0.31925 0.32704 0.33057 0.34050 Alpha virt. eigenvalues -- 0.34774 0.35136 0.38689 0.39899 0.40659 Alpha virt. eigenvalues -- 0.41613 0.42400 0.44043 0.44701 0.45112 Alpha virt. eigenvalues -- 0.46348 0.49118 0.49658 0.51042 0.52129 Alpha virt. eigenvalues -- 0.53786 0.54209 0.55019 0.55574 0.57283 Alpha virt. eigenvalues -- 0.57743 0.58558 0.59559 0.60647 0.61724 Alpha virt. eigenvalues -- 0.62656 0.63076 0.63786 0.63996 0.65182 Alpha virt. eigenvalues -- 0.65719 0.67152 0.68732 0.69192 0.69356 Alpha virt. eigenvalues -- 0.70843 0.72536 0.73122 0.73589 0.74492 Alpha virt. eigenvalues -- 0.74994 0.75574 0.77225 0.79760 0.80596 Alpha virt. eigenvalues -- 0.82179 0.83179 0.84418 0.86096 0.87529 Alpha virt. eigenvalues -- 0.90444 0.92595 0.94036 0.95164 0.99143 Alpha virt. eigenvalues -- 1.00543 1.05117 1.07274 1.07753 1.08083 Alpha virt. eigenvalues -- 1.09912 1.11895 1.14415 1.14482 1.15235 Alpha virt. eigenvalues -- 1.16472 1.18591 1.20991 1.22160 1.22571 Alpha virt. eigenvalues -- 1.23277 1.24265 1.25368 1.27316 1.27489 Alpha virt. eigenvalues -- 1.30019 1.31831 1.32481 1.33725 1.35577 Alpha virt. eigenvalues -- 1.36835 1.38068 1.39060 1.40395 1.41046 Alpha virt. eigenvalues -- 1.41515 1.43755 1.44520 1.49320 1.49890 Alpha virt. eigenvalues -- 1.51506 1.52317 1.54470 1.55475 1.59959 Alpha virt. eigenvalues -- 1.65869 1.72010 1.75017 1.75269 1.78928 Alpha virt. eigenvalues -- 1.79195 1.81127 1.84846 1.88405 1.89017 Alpha virt. eigenvalues -- 1.90299 1.92258 1.93560 1.96886 1.98446 Alpha virt. eigenvalues -- 2.01794 2.03840 2.05842 2.08546 2.08969 Alpha virt. eigenvalues -- 2.14901 2.18608 2.21474 2.24043 2.25761 Alpha virt. eigenvalues -- 2.26224 2.27487 2.29327 2.30491 2.33592 Alpha virt. eigenvalues -- 2.34009 2.34323 2.34963 2.36690 2.39688 Alpha virt. eigenvalues -- 2.40787 2.42441 2.42753 2.45238 2.45929 Alpha virt. eigenvalues -- 2.49793 2.50587 2.52947 2.55287 2.57451 Alpha virt. eigenvalues -- 2.60686 2.62927 2.68494 2.72752 2.74451 Alpha virt. eigenvalues -- 2.75916 2.76168 2.79124 2.80948 2.82136 Alpha virt. eigenvalues -- 2.83413 2.85791 2.88776 2.90756 2.91999 Alpha virt. eigenvalues -- 2.92789 2.98097 2.99533 3.01008 3.06279 Alpha virt. eigenvalues -- 3.14619 3.19271 3.22654 3.23451 3.27407 Alpha virt. eigenvalues -- 3.28507 3.31579 3.32481 3.32950 3.35442 Alpha virt. eigenvalues -- 3.36440 3.39433 3.45004 3.45648 3.47745 Alpha virt. eigenvalues -- 3.50983 3.51643 3.52761 3.54378 3.56325 Alpha virt. eigenvalues -- 3.57504 3.58825 3.60032 3.61036 3.63122 Alpha virt. eigenvalues -- 3.63626 3.64922 3.66275 3.68721 3.69313 Alpha virt. eigenvalues -- 3.70722 3.72444 3.75774 3.76360 3.77973 Alpha virt. eigenvalues -- 3.81142 3.83714 3.85106 3.87657 3.91633 Alpha virt. eigenvalues -- 3.98614 4.00216 4.05690 4.07597 4.15019 Alpha virt. eigenvalues -- 4.22595 4.22985 4.23250 4.25338 4.26648 Alpha virt. eigenvalues -- 4.29029 4.30009 4.30982 4.36848 4.42559 Alpha virt. eigenvalues -- 4.45723 4.49640 4.52386 4.56253 4.58678 Alpha virt. eigenvalues -- 5.13117 5.40318 6.03196 6.84898 6.87953 Alpha virt. eigenvalues -- 7.08179 7.25442 7.26970 23.79328 23.93465 Alpha virt. eigenvalues -- 23.96233 24.01526 24.01922 24.04072 24.10019 Alpha virt. eigenvalues -- 24.13307 50.06088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307291 0.097109 -0.014890 -0.036343 -0.073155 0.192597 2 C 0.097109 5.436579 -0.009382 0.108948 0.024734 -0.004587 3 C -0.014890 -0.009382 5.870799 -0.303989 0.152476 -0.061447 4 C -0.036343 0.108948 -0.303989 5.928677 -0.493237 0.197744 5 C -0.073155 0.024734 0.152476 -0.493237 5.834177 -0.015933 6 C 0.192597 -0.004587 -0.061447 0.197744 -0.015933 5.438964 7 H -0.033499 0.008634 0.005713 -0.033348 -0.045443 0.460901 8 H -0.054457 0.003933 -0.016007 0.041403 -0.074117 0.443268 9 O -0.037308 0.012914 -0.055942 0.138501 0.368822 -0.059952 10 C -0.004363 0.014919 -0.019668 0.042428 0.076649 -0.015212 11 H 0.000757 -0.007532 -0.011748 -0.030884 0.028426 -0.000815 12 H -0.001919 0.002769 0.020385 -0.036149 -0.008693 -0.000496 13 H 0.005717 -0.005709 -0.001234 -0.001510 -0.017912 -0.012095 14 C 0.000272 -0.080272 0.005239 0.088618 -0.033278 -0.138945 15 H 0.000625 0.005195 -0.042676 -0.009735 0.044508 0.001662 16 H 0.000085 -0.007743 -0.022891 -0.018216 -0.022795 -0.000738 17 H 0.000895 -0.000823 0.034788 -0.013861 -0.025160 0.000562 18 H -0.001462 -0.037458 0.400784 -0.017032 -0.016287 0.003674 19 H 0.016088 -0.028050 0.398056 -0.056476 0.018599 -0.001566 20 H -0.050001 0.460941 -0.082971 0.043573 -0.006794 -0.007831 21 H -0.035929 0.417974 -0.022447 -0.019149 0.004752 0.010189 22 H 0.466156 -0.055811 -0.009866 0.011988 0.000362 -0.077192 23 H 0.423365 -0.045828 0.016386 -0.004626 0.003575 -0.036386 7 8 9 10 11 12 1 C -0.033499 -0.054457 -0.037308 -0.004363 0.000757 -0.001919 2 C 0.008634 0.003933 0.012914 0.014919 -0.007532 0.002769 3 C 0.005713 -0.016007 -0.055942 -0.019668 -0.011748 0.020385 4 C -0.033348 0.041403 0.138501 0.042428 -0.030884 -0.036149 5 C -0.045443 -0.074117 0.368822 0.076649 0.028426 -0.008693 6 C 0.460901 0.443268 -0.059952 -0.015212 -0.000815 -0.000496 7 H 0.545219 -0.032384 -0.000031 0.004006 0.000021 -0.000056 8 H -0.032384 0.573205 0.001693 -0.014483 0.000166 0.000437 9 O -0.000031 0.001693 8.181379 -0.060787 -0.001242 0.000079 10 C 0.004006 -0.014483 -0.060787 5.454889 0.407335 0.423465 11 H 0.000021 0.000166 -0.001242 0.407335 0.554607 -0.027411 12 H -0.000056 0.000437 0.000079 0.423465 -0.027411 0.536301 13 H 0.000156 -0.002166 0.001089 0.376890 -0.030501 -0.029467 14 C -0.003405 0.008275 -0.022557 -0.181150 -0.013596 -0.019073 15 H 0.000018 -0.000002 0.000771 -0.018678 0.001522 0.000136 16 H -0.000006 -0.000003 -0.004665 0.024806 0.000121 -0.000042 17 H -0.000003 0.000041 -0.009118 -0.008761 0.000185 0.002238 18 H -0.000048 -0.000387 -0.001137 0.005226 0.000087 -0.000356 19 H 0.000112 0.000054 -0.000433 0.007698 0.003883 0.000162 20 H 0.000060 -0.001548 -0.000541 -0.018723 0.000514 -0.000111 21 H -0.000264 -0.000033 0.000114 0.005194 -0.000026 0.000028 22 H -0.005370 0.007343 0.001149 -0.003898 0.000024 0.000016 23 H -0.004215 -0.008820 -0.000696 0.000606 -0.000016 -0.000004 13 14 15 16 17 18 1 C 0.005717 0.000272 0.000625 0.000085 0.000895 -0.001462 2 C -0.005709 -0.080272 0.005195 -0.007743 -0.000823 -0.037458 3 C -0.001234 0.005239 -0.042676 -0.022891 0.034788 0.400784 4 C -0.001510 0.088618 -0.009735 -0.018216 -0.013861 -0.017032 5 C -0.017912 -0.033278 0.044508 -0.022795 -0.025160 -0.016287 6 C -0.012095 -0.138945 0.001662 -0.000738 0.000562 0.003674 7 H 0.000156 -0.003405 0.000018 -0.000006 -0.000003 -0.000048 8 H -0.002166 0.008275 -0.000002 -0.000003 0.000041 -0.000387 9 O 0.001089 -0.022557 0.000771 -0.004665 -0.009118 -0.001137 10 C 0.376890 -0.181150 -0.018678 0.024806 -0.008761 0.005226 11 H -0.030501 -0.013596 0.001522 0.000121 0.000185 0.000087 12 H -0.029467 -0.019073 0.000136 -0.000042 0.002238 -0.000356 13 H 0.572273 0.031170 0.000109 -0.000470 -0.000053 -0.000367 14 C 0.031170 5.601975 0.383609 0.427759 0.398262 0.004487 15 H 0.000109 0.383609 0.571503 -0.031006 -0.030134 0.000211 16 H -0.000470 0.427759 -0.031006 0.542983 -0.024690 0.003516 17 H -0.000053 0.398262 -0.030134 -0.024690 0.529673 -0.000058 18 H -0.000367 0.004487 0.000211 0.003516 -0.000058 0.585561 19 H -0.000454 -0.011577 0.002846 0.000190 -0.000018 -0.036797 20 H -0.002136 0.006954 0.000036 0.000017 0.000005 0.007290 21 H 0.000108 -0.002842 -0.000034 0.000009 0.000016 -0.007516 22 H -0.000168 0.008399 0.000003 -0.000006 0.000003 0.000691 23 H -0.000011 -0.000494 -0.000001 -0.000000 -0.000004 -0.000043 19 20 21 22 23 1 C 0.016088 -0.050001 -0.035929 0.466156 0.423365 2 C -0.028050 0.460941 0.417974 -0.055811 -0.045828 3 C 0.398056 -0.082971 -0.022447 -0.009866 0.016386 4 C -0.056476 0.043573 -0.019149 0.011988 -0.004626 5 C 0.018599 -0.006794 0.004752 0.000362 0.003575 6 C -0.001566 -0.007831 0.010189 -0.077192 -0.036386 7 H 0.000112 0.000060 -0.000264 -0.005370 -0.004215 8 H 0.000054 -0.001548 -0.000033 0.007343 -0.008820 9 O -0.000433 -0.000541 0.000114 0.001149 -0.000696 10 C 0.007698 -0.018723 0.005194 -0.003898 0.000606 11 H 0.003883 0.000514 -0.000026 0.000024 -0.000016 12 H 0.000162 -0.000111 0.000028 0.000016 -0.000004 13 H -0.000454 -0.002136 0.000108 -0.000168 -0.000011 14 C -0.011577 0.006954 -0.002842 0.008399 -0.000494 15 H 0.002846 0.000036 -0.000034 0.000003 -0.000001 16 H 0.000190 0.000017 0.000009 -0.000006 -0.000000 17 H -0.000018 0.000005 0.000016 0.000003 -0.000004 18 H -0.036797 0.007290 -0.007516 0.000691 -0.000043 19 H 0.595601 -0.006802 -0.003935 0.000037 -0.000492 20 H -0.006802 0.589921 -0.038450 0.007107 -0.006505 21 H -0.003935 -0.038450 0.593319 -0.007291 -0.004064 22 H 0.000037 0.007107 -0.007291 0.584581 -0.039326 23 H -0.000492 -0.006505 -0.004064 -0.039326 0.598547 Mulliken charges: 1 1 C -0.167634 2 C -0.311453 3 C -0.229468 4 C 0.472677 5 C 0.275724 6 C -0.316364 7 H 0.133232 8 H 0.124590 9 O -0.452104 10 C -0.498392 11 H 0.126123 12 H 0.137763 13 H 0.116744 14 C -0.457831 15 H 0.119511 16 H 0.133785 17 H 0.146014 18 H 0.107418 19 H 0.103273 20 H 0.105996 21 H 0.110274 22 H 0.111068 23 H 0.109054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052488 2 C -0.095183 3 C -0.018778 4 C 0.472677 5 C 0.275724 6 C -0.058542 9 O -0.452104 10 C -0.117763 14 C -0.058521 Electronic spatial extent (au): = 1175.7645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7048 Y= -2.5281 Z= 0.7949 Tot= 3.1511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1143 YY= -63.6030 ZZ= -56.3401 XY= -3.8690 XZ= 0.8862 YZ= 1.5946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9048 YY= -4.5838 ZZ= 2.6790 XY= -3.8690 XZ= 0.8862 YZ= 1.5946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3812 YYY= -10.6119 ZZZ= -1.7882 XYY= -7.3290 XXY= 0.3767 XXZ= 1.8278 XZZ= -0.6982 YZZ= 3.0916 YYZ= 3.0011 XYZ= 1.0346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.5566 YYYY= -562.3322 ZZZZ= -281.5538 XXXY= 5.1100 XXXZ= 2.4337 YYYX= -17.8187 YYYZ= 4.6384 ZZZX= -2.3668 ZZZY= -1.4299 XXYY= -224.7236 XXZZ= -180.3156 YYZZ= -138.2623 XXYZ= 2.6235 YYXZ= 4.9229 ZZXY= 4.0590 N-N= 4.863171536498D+02 E-N=-1.875974688107D+03 KE= 3.868735146833D+02 B after Tr= -0.000464 0.006669 -0.001199 Rot= 0.999995 -0.002479 -0.000691 -0.001918 Ang= -0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 C,4,B9,3,A8,2,D7,0 H,10,B10,4,A9,3,D8,0 H,10,B11,4,A10,3,D9,0 H,10,B12,4,A11,3,D10,0 C,4,B13,3,A12,2,D11,0 H,14,B14,4,A13,3,D12,0 H,14,B15,4,A14,3,D13,0 H,14,B16,4,A15,3,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.52986584 B2=1.53141167 B3=1.55262435 B4=1.53998661 B5=1.53780606 B6=1.09043773 B7=1.09652566 B8=1.21172608 B9=1.54688664 B10=1.09318319 B11=1.09231167 B12=1.09059632 B13=1.53199513 B14=1.09328122 B15=1.09156483 B16=1.09016845 B17=1.09619817 B18=1.09489107 B19=1.09506198 B20=1.09375985 B21=1.09573647 B22=1.09323465 A1=111.02634084 A2=114.67236397 A3=109.22202352 A4=111.1829833 A5=112.10276815 A6=109.18745753 A7=121.08112511 A8=110.69322656 A9=109.46794023 A10=110.68909753 A11=112.94224601 A12=109.73624016 A13=109.92723166 A14=111.22721745 A15=111.27040704 A16=108.58513325 A17=110.42238065 A18=109.66015502 A19=110.0784281 A20=109.37179216 A21=110.86795103 D1=55.70100511 D2=-48.95531147 D3=-55.76317021 D4=173.88376471 D5=-67.22387895 D6=130.95209673 D7=69.81754525 D8=62.1896317 D9=-179.00534597 D10=-57.81183718 D11=-169.8277485 D12=-58.96898215 D13=61.00818141 D14=-179.26214513 D15=-65.37049902 D16=178.51653322 D17=66.46541543 D18=-177.05476709 D19=64.73509361 D20=-178.08603855 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H14O 2,2-dimethylcyclohexa none\\0,1\C,-0.0114244674,0.0116138,0.0065307952\C,-0.0002927087,-0.00 97827782,1.5362064985\C,1.4330401748,-0.0030912005,2.0754038238\C,2.30 78779131,1.1783592602,1.575927992\C,2.1822646707,1.290520294,0.0451765 528\C,0.77940097,1.2127542867,-0.5381747454\H,0.8719490898,1.184567829 ,-1.6243123153\H,0.2530690644,2.1387811873,-0.2777569589\O,3.149570692 2,1.4386862394,-0.6694184369\C,1.8283082181,2.5129857958,2.1937007694\ H,1.9360373546,2.4708039533,3.2807447531\H,2.4326859691,3.3464177187,1 .8286479689\H,0.7833237378,2.7327850616,1.9721244866\C,3.7693775967,0. 9427408378,1.9702777262\H,3.8520349464,0.8507284203,3.0565398003\H,4.1 584036485,0.0287305793,1.5177760708\H,4.4050462411,1.7654653041,1.6423 797628\H,1.9218534498,-0.9387122213,1.7798952394\H,1.4293227999,0.0080 457746,3.1702319358\H,-0.5562060565,0.8517453433,1.9207716961\H,-0.522 3452815,-0.8981214217,1.9031209086\H,0.4363931476,-0.9135499153,-0.373 1663103\H,-1.0354728964,0.0409047335,-0.3750826952\\Version=ES64L-G16R evC.01\State=1-A\HF=-388.6367545\RMSD=8.809e-09\RMSF=1.723e-05\Dipole= -0.9796721,-0.1816879,0.7377099\Quadrupole=-0.9097442,2.0842102,-1.174 466,-0.755434,3.7308817,1.0686087\PG=C01 [X(C8H14O1)]\\@ The archive entry for this job was punched. This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 1 hours 5 minutes 4.9 seconds. Elapsed time: 0 days 1 hours 5 minutes 18.2 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:03:35 2025. 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-1704971/199224/Gau-1654499.chk" -------------------------------- C8H14O 2,2-dimethylcyclohexanone -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0114244674,0.0116138,0.0065307952 C,0,-0.0002927087,-0.0097827782,1.5362064985 C,0,1.4330401748,-0.0030912005,2.0754038238 C,0,2.3078779131,1.1783592602,1.575927992 C,0,2.1822646707,1.290520294,0.0451765528 C,0,0.77940097,1.2127542867,-0.5381747454 H,0,0.8719490898,1.184567829,-1.6243123153 H,0,0.2530690644,2.1387811873,-0.2777569589 O,0,3.1495706922,1.4386862394,-0.6694184369 C,0,1.8283082181,2.5129857958,2.1937007694 H,0,1.9360373546,2.4708039533,3.2807447531 H,0,2.4326859691,3.3464177187,1.8286479689 H,0,0.7833237378,2.7327850616,1.9721244866 C,0,3.7693775967,0.9427408378,1.9702777262 H,0,3.8520349464,0.8507284203,3.0565398003 H,0,4.1584036485,0.0287305793,1.5177760708 H,0,4.4050462411,1.7654653041,1.6423797628 H,0,1.9218534498,-0.9387122213,1.7798952394 H,0,1.4293227999,0.0080457746,3.1702319358 H,0,-0.5562060565,0.8517453433,1.9207716961 H,0,-0.5223452815,-0.8981214217,1.9031209086 H,0,0.4363931476,-0.9135499153,-0.3731663103 H,0,-1.0354728964,0.0409047335,-0.3750826952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5378 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5314 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5526 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.5469 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.532 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5213 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.2117 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0965 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0932 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0923 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0906 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0916 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.183 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.3718 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.868 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.0608 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 109.7027 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.5283 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0263 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.6602 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 110.0784 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 110.3685 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.4004 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.1927 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.6724 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 108.5851 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.4224 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 108.1493 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 108.4123 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.2456 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.222 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 110.6932 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 109.7362 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 107.9896 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 110.1746 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 109.005 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 116.9138 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 122.0046 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 121.0811 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.2298 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.1028 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.1875 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 107.7581 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 107.9623 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.4051 calculate D2E/DX2 analytically ! ! A34 A(4,10,11) 109.4679 calculate D2E/DX2 analytically ! ! A35 A(4,10,12) 110.6891 calculate D2E/DX2 analytically ! ! A36 A(4,10,13) 112.9422 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 107.893 calculate D2E/DX2 analytically ! ! A38 A(11,10,13) 107.7119 calculate D2E/DX2 analytically ! ! A39 A(12,10,13) 107.968 calculate D2E/DX2 analytically ! ! A40 A(4,14,15) 109.9272 calculate D2E/DX2 analytically ! ! A41 A(4,14,16) 111.2272 calculate D2E/DX2 analytically ! ! A42 A(4,14,17) 111.2704 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 108.3286 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 108.5587 calculate D2E/DX2 analytically ! ! A45 A(16,14,17) 107.4231 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.7632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 66.4654 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.0548 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 64.7351 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -173.0363 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -56.5565 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -178.086 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -55.8575 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 60.6224 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.4441 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 173.8838 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -67.2239 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -68.2376 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 53.2021 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 172.0945 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 175.4389 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -63.1214 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 55.7709 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.701 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -65.3705 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 178.5165 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -66.115 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 172.8135 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 56.7005 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 177.3898 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 56.3183 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -59.7947 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -48.9553 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 69.8175 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -169.8277 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 72.3552 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,10) -168.8719 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,14) -48.5172 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -172.8474 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,10) -54.0745 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,14) 66.2802 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 46.0691 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -134.1834 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,6) -74.374 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,9) 105.3735 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 166.6739 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,9) -13.5786 calculate D2E/DX2 analytically ! ! D43 D(3,4,10,11) 62.1896 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,12) -179.0053 calculate D2E/DX2 analytically ! ! D45 D(3,4,10,13) -57.8118 calculate D2E/DX2 analytically ! ! D46 D(5,4,10,11) -178.2934 calculate D2E/DX2 analytically ! ! D47 D(5,4,10,12) -59.4884 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,13) 61.7051 calculate D2E/DX2 analytically ! ! D49 D(14,4,10,11) -58.6003 calculate D2E/DX2 analytically ! ! D50 D(14,4,10,12) 60.2048 calculate D2E/DX2 analytically ! ! D51 D(14,4,10,13) -178.6017 calculate D2E/DX2 analytically ! ! D52 D(3,4,14,15) -58.969 calculate D2E/DX2 analytically ! ! D53 D(3,4,14,16) 61.0082 calculate D2E/DX2 analytically ! ! D54 D(3,4,14,17) -179.2621 calculate D2E/DX2 analytically ! ! D55 D(5,4,14,15) -179.2644 calculate D2E/DX2 analytically ! ! D56 D(5,4,14,16) -59.2872 calculate D2E/DX2 analytically ! ! D57 D(5,4,14,17) 60.4424 calculate D2E/DX2 analytically ! ! D58 D(10,4,14,15) 62.4055 calculate D2E/DX2 analytically ! ! D59 D(10,4,14,16) -177.6174 calculate D2E/DX2 analytically ! ! D60 D(10,4,14,17) -57.8877 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) -49.298 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,7) -173.1953 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,8) 71.0824 calculate D2E/DX2 analytically ! ! D64 D(9,5,6,1) 130.9521 calculate D2E/DX2 analytically ! ! D65 D(9,5,6,7) 7.0547 calculate D2E/DX2 analytically ! ! D66 D(9,5,6,8) -108.6675 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 -0.011424 0.011614 0.006531 2 6 0 -0.000293 -0.009783 1.536206 3 6 0 1.433040 -0.003091 2.075404 4 6 0 2.307878 1.178359 1.575928 5 6 0 2.182265 1.290520 0.045177 6 6 0 0.779401 1.212754 -0.538175 7 1 0 0.871949 1.184568 -1.624312 8 1 0 0.253069 2.138781 -0.277757 9 8 0 3.149571 1.438686 -0.669418 10 6 0 1.828308 2.512986 2.193701 11 1 0 1.936037 2.470804 3.280745 12 1 0 2.432686 3.346418 1.828648 13 1 0 0.783324 2.732785 1.972124 14 6 0 3.769378 0.942741 1.970278 15 1 0 3.852035 0.850728 3.056540 16 1 0 4.158404 0.028731 1.517776 17 1 0 4.405046 1.765465 1.642380 18 1 0 1.921853 -0.938712 1.779895 19 1 0 1.429323 0.008046 3.170232 20 1 0 -0.556206 0.851745 1.920772 21 1 0 -0.522345 -0.898121 1.903121 22 1 0 0.436393 -0.913550 -0.373166 23 1 0 -1.035473 0.040905 -0.375083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529866 0.000000 3 C 2.523278 1.531412 0.000000 4 C 3.033721 2.596326 1.552624 0.000000 5 C 2.539560 2.945762 2.521228 1.539987 0.000000 6 C 1.537806 2.530924 2.955726 2.608995 1.521306 7 H 2.194497 3.489435 3.925972 3.507630 2.124934 8 H 2.162318 2.823293 3.393717 2.929300 2.132048 9 O 3.533459 4.109073 3.543903 2.412011 1.211726 10 C 3.798051 3.184406 2.549681 1.546887 2.497171 11 H 4.534391 3.598069 2.797501 2.171423 3.452912 12 H 4.518263 4.155597 3.504196 2.186303 2.733166 13 H 3.449631 2.885439 2.813862 2.213024 2.783935 14 C 4.360936 3.912305 2.522721 1.531995 2.519105 15 H 4.993294 4.229932 2.746483 2.164249 3.471291 16 H 4.435270 4.158916 2.782008 2.179329 2.768716 17 H 5.025655 4.750767 3.485416 2.178813 2.778019 18 H 2.790252 2.148707 1.096198 2.161622 2.836642 19 H 3.476316 2.171211 1.094891 2.164093 3.460872 20 H 2.160307 1.095062 2.170658 2.903200 3.348074 21 H 2.164651 1.093760 2.157381 3.525477 3.944239 22 H 1.095736 2.157126 2.796021 3.417237 2.842711 23 H 1.093235 2.174211 3.478560 4.034630 3.477354 6 7 8 9 10 6 C 0.000000 7 H 1.090438 0.000000 8 H 1.096526 1.762597 0.000000 9 O 2.384528 2.482732 3.005537 0.000000 10 C 3.202179 4.154099 2.954575 3.331262 0.000000 11 H 4.183855 5.181339 3.950387 4.259310 1.093183 12 H 3.589947 4.362617 3.262830 3.223926 1.092312 13 H 2.934640 3.916528 2.386625 3.775125 1.090596 14 C 3.912186 4.623273 4.341497 2.756468 2.506659 15 H 4.742796 5.559023 5.072393 3.836915 2.757365 16 H 4.128741 4.691424 4.788308 2.790975 3.472426 17 H 4.266803 4.846803 4.589685 2.650927 2.739036 18 H 3.362656 4.147197 4.060756 3.627458 3.477672 19 H 3.952974 4.968151 4.220454 4.443973 2.718001 20 H 2.821452 3.836407 2.672998 4.559207 2.918924 21 H 3.479980 4.327174 3.818412 5.055848 4.152790 22 H 2.160105 2.481365 3.059320 3.603070 4.501931 23 H 2.166471 2.550843 2.463919 4.422105 4.572863 11 12 13 14 15 11 H 0.000000 12 H 1.766902 0.000000 13 H 1.763482 1.765652 0.000000 14 C 2.722763 2.753991 3.481491 0.000000 15 H 2.519119 3.122617 3.759665 1.093281 0.000000 16 H 3.743086 3.752571 4.348506 1.091565 1.771253 17 H 3.045939 2.534623 3.763152 1.090168 1.772685 18 H 3.725259 4.315746 3.848778 2.643758 2.925324 19 H 2.516774 3.735146 3.045814 2.790950 2.567601 20 H 3.268357 3.894272 2.309824 4.326824 4.552204 21 H 4.392169 5.172414 3.859147 4.670350 4.850160 22 H 5.201332 5.194275 4.349311 4.477313 5.151909 23 H 5.300883 5.273611 4.007945 5.422233 6.026573 16 17 18 19 20 16 H 0.000000 17 H 1.758581 0.000000 18 H 2.450879 3.673926 0.000000 19 H 3.190442 3.778596 1.752705 0.000000 20 H 4.802843 5.052367 3.060451 2.493051 0.000000 21 H 4.787166 5.607305 2.447640 2.497142 1.750283 22 H 4.279827 5.195167 2.615894 3.793536 3.060012 23 H 5.528057 6.053389 3.788055 4.318050 2.481553 21 22 23 21 H 0.000000 22 H 2.470000 0.000000 23 H 2.516999 1.754245 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152722 0.215379 -0.259425 2 6 0 -1.635190 -1.217638 -0.121180 3 6 0 -0.200004 -1.336182 -0.642153 4 6 0 0.812284 -0.362718 0.019876 5 6 0 0.226488 1.061470 0.010501 6 6 0 -1.222058 1.213155 0.449910 7 1 0 -1.517152 2.247627 0.271462 8 1 0 -1.266975 1.041251 1.531945 9 8 0 0.882383 2.023459 -0.325145 10 6 0 1.072773 -0.762479 1.491336 11 1 0 1.518163 -1.760268 1.524425 12 1 0 1.771454 -0.067301 1.962206 13 1 0 0.163515 -0.784880 2.093123 14 6 0 2.137747 -0.393899 -0.747707 15 1 0 2.543404 -1.409134 -0.749678 16 1 0 2.002334 -0.076348 -1.783245 17 1 0 2.872481 0.272449 -0.295364 18 1 0 -0.203046 -1.143715 -1.721318 19 1 0 0.169541 -2.358882 -0.514455 20 1 0 -1.686862 -1.528447 0.927575 21 1 0 -2.280757 -1.905103 -0.675207 22 1 0 -2.216223 0.478020 -1.321322 23 1 0 -3.164851 0.304522 0.144071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1226312 1.6072800 1.2059351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.3171536498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 1.26D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199224/Gau-1654499.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. SCF Done: E(RB3LYP) = -388.636754509 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 327 NOA= 35 NOB= 35 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.66495013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.42D-14 1.39D-09 XBig12= 6.95D+01 1.88D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.42D-14 1.39D-09 XBig12= 7.72D+00 7.07D-01. 69 vectors produced by pass 2 Test12= 1.42D-14 1.39D-09 XBig12= 9.69D-02 4.49D-02. 69 vectors produced by pass 3 Test12= 1.42D-14 1.39D-09 XBig12= 2.99D-04 2.98D-03. 69 vectors produced by pass 4 Test12= 1.42D-14 1.39D-09 XBig12= 4.90D-07 7.40D-05. 41 vectors produced by pass 5 Test12= 1.42D-14 1.39D-09 XBig12= 5.61D-10 2.40D-06. 9 vectors produced by pass 6 Test12= 1.42D-14 1.39D-09 XBig12= 6.20D-13 9.27D-08. 3 vectors produced by pass 7 Test12= 1.42D-14 1.39D-09 XBig12= 6.19D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 94.76 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11258 -10.25527 -10.19295 -10.17971 -10.17732 Alpha occ. eigenvalues -- -10.17643 -10.17557 -10.17146 -10.15616 -1.04616 Alpha occ. eigenvalues -- -0.84781 -0.79335 -0.74118 -0.69383 -0.67638 Alpha occ. eigenvalues -- -0.60711 -0.59593 -0.51586 -0.48173 -0.47621 Alpha occ. eigenvalues -- -0.45801 -0.44387 -0.43773 -0.43026 -0.40792 Alpha occ. eigenvalues -- -0.39858 -0.38294 -0.37660 -0.36912 -0.35904 Alpha occ. eigenvalues -- -0.35115 -0.33633 -0.32792 -0.32158 -0.24515 Alpha virt. eigenvalues -- -0.02674 -0.00066 0.01313 0.01344 0.02033 Alpha virt. eigenvalues -- 0.03955 0.04118 0.04505 0.04918 0.05834 Alpha virt. eigenvalues -- 0.06780 0.07304 0.07823 0.08123 0.08826 Alpha virt. eigenvalues -- 0.09463 0.09808 0.10361 0.11823 0.12190 Alpha virt. eigenvalues -- 0.12392 0.12724 0.13087 0.13663 0.15407 Alpha virt. eigenvalues -- 0.16414 0.16686 0.17259 0.17328 0.17957 Alpha virt. eigenvalues -- 0.18255 0.19209 0.19407 0.20256 0.20519 Alpha virt. eigenvalues -- 0.21251 0.21685 0.22300 0.22819 0.23195 Alpha virt. eigenvalues -- 0.23841 0.24331 0.24793 0.25724 0.26367 Alpha virt. eigenvalues -- 0.27100 0.27690 0.28195 0.29132 0.30302 Alpha virt. eigenvalues -- 0.30410 0.31925 0.32704 0.33057 0.34050 Alpha virt. eigenvalues -- 0.34774 0.35136 0.38689 0.39899 0.40659 Alpha virt. eigenvalues -- 0.41613 0.42400 0.44043 0.44701 0.45112 Alpha virt. eigenvalues -- 0.46348 0.49118 0.49658 0.51042 0.52129 Alpha virt. eigenvalues -- 0.53786 0.54209 0.55019 0.55574 0.57283 Alpha virt. eigenvalues -- 0.57743 0.58558 0.59559 0.60647 0.61724 Alpha virt. eigenvalues -- 0.62656 0.63076 0.63786 0.63996 0.65182 Alpha virt. eigenvalues -- 0.65719 0.67152 0.68732 0.69192 0.69356 Alpha virt. eigenvalues -- 0.70843 0.72536 0.73122 0.73589 0.74492 Alpha virt. eigenvalues -- 0.74994 0.75574 0.77225 0.79760 0.80596 Alpha virt. eigenvalues -- 0.82179 0.83179 0.84418 0.86096 0.87529 Alpha virt. eigenvalues -- 0.90444 0.92595 0.94036 0.95164 0.99143 Alpha virt. eigenvalues -- 1.00543 1.05117 1.07274 1.07753 1.08083 Alpha virt. eigenvalues -- 1.09912 1.11895 1.14415 1.14482 1.15235 Alpha virt. eigenvalues -- 1.16472 1.18591 1.20991 1.22160 1.22571 Alpha virt. eigenvalues -- 1.23277 1.24265 1.25368 1.27316 1.27489 Alpha virt. eigenvalues -- 1.30019 1.31831 1.32481 1.33725 1.35577 Alpha virt. eigenvalues -- 1.36835 1.38068 1.39060 1.40395 1.41046 Alpha virt. eigenvalues -- 1.41515 1.43755 1.44520 1.49320 1.49890 Alpha virt. eigenvalues -- 1.51506 1.52317 1.54470 1.55475 1.59959 Alpha virt. eigenvalues -- 1.65869 1.72010 1.75017 1.75269 1.78928 Alpha virt. eigenvalues -- 1.79195 1.81127 1.84846 1.88405 1.89017 Alpha virt. eigenvalues -- 1.90299 1.92258 1.93560 1.96886 1.98446 Alpha virt. eigenvalues -- 2.01794 2.03840 2.05842 2.08546 2.08969 Alpha virt. eigenvalues -- 2.14901 2.18608 2.21474 2.24043 2.25761 Alpha virt. eigenvalues -- 2.26224 2.27487 2.29327 2.30491 2.33592 Alpha virt. eigenvalues -- 2.34009 2.34323 2.34963 2.36690 2.39688 Alpha virt. eigenvalues -- 2.40787 2.42441 2.42753 2.45238 2.45929 Alpha virt. eigenvalues -- 2.49793 2.50587 2.52947 2.55287 2.57451 Alpha virt. eigenvalues -- 2.60686 2.62927 2.68494 2.72752 2.74451 Alpha virt. eigenvalues -- 2.75916 2.76168 2.79124 2.80948 2.82136 Alpha virt. eigenvalues -- 2.83413 2.85791 2.88776 2.90756 2.91999 Alpha virt. eigenvalues -- 2.92789 2.98097 2.99533 3.01008 3.06279 Alpha virt. eigenvalues -- 3.14619 3.19271 3.22654 3.23451 3.27407 Alpha virt. eigenvalues -- 3.28507 3.31579 3.32481 3.32950 3.35442 Alpha virt. eigenvalues -- 3.36440 3.39433 3.45004 3.45648 3.47745 Alpha virt. eigenvalues -- 3.50983 3.51643 3.52761 3.54378 3.56325 Alpha virt. eigenvalues -- 3.57504 3.58825 3.60032 3.61036 3.63123 Alpha virt. eigenvalues -- 3.63626 3.64922 3.66275 3.68721 3.69313 Alpha virt. eigenvalues -- 3.70722 3.72444 3.75774 3.76360 3.77973 Alpha virt. eigenvalues -- 3.81142 3.83714 3.85106 3.87657 3.91633 Alpha virt. eigenvalues -- 3.98614 4.00216 4.05690 4.07597 4.15019 Alpha virt. eigenvalues -- 4.22595 4.22985 4.23250 4.25338 4.26648 Alpha virt. eigenvalues -- 4.29029 4.30009 4.30982 4.36848 4.42559 Alpha virt. eigenvalues -- 4.45723 4.49640 4.52386 4.56253 4.58678 Alpha virt. eigenvalues -- 5.13117 5.40318 6.03196 6.84898 6.87953 Alpha virt. eigenvalues -- 7.08179 7.25442 7.26970 23.79328 23.93465 Alpha virt. eigenvalues -- 23.96233 24.01526 24.01922 24.04072 24.10019 Alpha virt. eigenvalues -- 24.13307 50.06088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307291 0.097109 -0.014890 -0.036343 -0.073155 0.192598 2 C 0.097109 5.436578 -0.009382 0.108948 0.024734 -0.004587 3 C -0.014890 -0.009382 5.870800 -0.303989 0.152476 -0.061447 4 C -0.036343 0.108948 -0.303989 5.928678 -0.493237 0.197743 5 C -0.073155 0.024734 0.152476 -0.493237 5.834177 -0.015933 6 C 0.192598 -0.004587 -0.061447 0.197743 -0.015933 5.438962 7 H -0.033499 0.008634 0.005713 -0.033348 -0.045443 0.460901 8 H -0.054457 0.003933 -0.016007 0.041403 -0.074117 0.443268 9 O -0.037308 0.012914 -0.055942 0.138501 0.368822 -0.059952 10 C -0.004363 0.014919 -0.019668 0.042428 0.076649 -0.015212 11 H 0.000757 -0.007532 -0.011748 -0.030884 0.028426 -0.000815 12 H -0.001919 0.002769 0.020385 -0.036149 -0.008694 -0.000496 13 H 0.005717 -0.005709 -0.001234 -0.001510 -0.017912 -0.012095 14 C 0.000272 -0.080272 0.005239 0.088618 -0.033278 -0.138945 15 H 0.000625 0.005195 -0.042677 -0.009735 0.044508 0.001662 16 H 0.000085 -0.007743 -0.022891 -0.018216 -0.022795 -0.000738 17 H 0.000895 -0.000823 0.034788 -0.013861 -0.025160 0.000562 18 H -0.001462 -0.037458 0.400784 -0.017032 -0.016287 0.003674 19 H 0.016088 -0.028050 0.398056 -0.056476 0.018599 -0.001566 20 H -0.050001 0.460941 -0.082971 0.043573 -0.006794 -0.007831 21 H -0.035929 0.417974 -0.022447 -0.019149 0.004752 0.010189 22 H 0.466156 -0.055811 -0.009866 0.011988 0.000362 -0.077192 23 H 0.423364 -0.045828 0.016386 -0.004626 0.003575 -0.036386 7 8 9 10 11 12 1 C -0.033499 -0.054457 -0.037308 -0.004363 0.000757 -0.001919 2 C 0.008634 0.003933 0.012914 0.014919 -0.007532 0.002769 3 C 0.005713 -0.016007 -0.055942 -0.019668 -0.011748 0.020385 4 C -0.033348 0.041403 0.138501 0.042428 -0.030884 -0.036149 5 C -0.045443 -0.074117 0.368822 0.076649 0.028426 -0.008694 6 C 0.460901 0.443268 -0.059952 -0.015212 -0.000815 -0.000496 7 H 0.545220 -0.032384 -0.000031 0.004006 0.000021 -0.000056 8 H -0.032384 0.573205 0.001693 -0.014483 0.000166 0.000437 9 O -0.000031 0.001693 8.181380 -0.060787 -0.001242 0.000079 10 C 0.004006 -0.014483 -0.060787 5.454890 0.407335 0.423465 11 H 0.000021 0.000166 -0.001242 0.407335 0.554607 -0.027411 12 H -0.000056 0.000437 0.000079 0.423465 -0.027411 0.536301 13 H 0.000156 -0.002166 0.001089 0.376890 -0.030501 -0.029467 14 C -0.003405 0.008275 -0.022557 -0.181150 -0.013596 -0.019073 15 H 0.000018 -0.000002 0.000771 -0.018678 0.001522 0.000136 16 H -0.000006 -0.000003 -0.004665 0.024806 0.000121 -0.000042 17 H -0.000003 0.000041 -0.009118 -0.008761 0.000185 0.002238 18 H -0.000048 -0.000387 -0.001137 0.005226 0.000087 -0.000356 19 H 0.000112 0.000054 -0.000433 0.007698 0.003883 0.000162 20 H 0.000060 -0.001548 -0.000541 -0.018723 0.000514 -0.000111 21 H -0.000264 -0.000033 0.000114 0.005194 -0.000026 0.000028 22 H -0.005370 0.007343 0.001149 -0.003898 0.000024 0.000016 23 H -0.004215 -0.008820 -0.000696 0.000606 -0.000016 -0.000004 13 14 15 16 17 18 1 C 0.005717 0.000272 0.000625 0.000085 0.000895 -0.001462 2 C -0.005709 -0.080272 0.005195 -0.007743 -0.000823 -0.037458 3 C -0.001234 0.005239 -0.042677 -0.022891 0.034788 0.400784 4 C -0.001510 0.088618 -0.009735 -0.018216 -0.013861 -0.017032 5 C -0.017912 -0.033278 0.044508 -0.022795 -0.025160 -0.016287 6 C -0.012095 -0.138945 0.001662 -0.000738 0.000562 0.003674 7 H 0.000156 -0.003405 0.000018 -0.000006 -0.000003 -0.000048 8 H -0.002166 0.008275 -0.000002 -0.000003 0.000041 -0.000387 9 O 0.001089 -0.022557 0.000771 -0.004665 -0.009118 -0.001137 10 C 0.376890 -0.181150 -0.018678 0.024806 -0.008761 0.005226 11 H -0.030501 -0.013596 0.001522 0.000121 0.000185 0.000087 12 H -0.029467 -0.019073 0.000136 -0.000042 0.002238 -0.000356 13 H 0.572272 0.031170 0.000109 -0.000470 -0.000053 -0.000367 14 C 0.031170 5.601974 0.383609 0.427759 0.398262 0.004487 15 H 0.000109 0.383609 0.571503 -0.031006 -0.030134 0.000211 16 H -0.000470 0.427759 -0.031006 0.542983 -0.024690 0.003516 17 H -0.000053 0.398262 -0.030134 -0.024690 0.529673 -0.000058 18 H -0.000367 0.004487 0.000211 0.003516 -0.000058 0.585561 19 H -0.000454 -0.011577 0.002846 0.000190 -0.000018 -0.036797 20 H -0.002136 0.006954 0.000036 0.000017 0.000005 0.007290 21 H 0.000108 -0.002842 -0.000034 0.000009 0.000016 -0.007516 22 H -0.000168 0.008399 0.000003 -0.000006 0.000003 0.000691 23 H -0.000011 -0.000494 -0.000001 -0.000000 -0.000004 -0.000043 19 20 21 22 23 1 C 0.016088 -0.050001 -0.035929 0.466156 0.423364 2 C -0.028050 0.460941 0.417974 -0.055811 -0.045828 3 C 0.398056 -0.082971 -0.022447 -0.009866 0.016386 4 C -0.056476 0.043573 -0.019149 0.011988 -0.004626 5 C 0.018599 -0.006794 0.004752 0.000362 0.003575 6 C -0.001566 -0.007831 0.010189 -0.077192 -0.036386 7 H 0.000112 0.000060 -0.000264 -0.005370 -0.004215 8 H 0.000054 -0.001548 -0.000033 0.007343 -0.008820 9 O -0.000433 -0.000541 0.000114 0.001149 -0.000696 10 C 0.007698 -0.018723 0.005194 -0.003898 0.000606 11 H 0.003883 0.000514 -0.000026 0.000024 -0.000016 12 H 0.000162 -0.000111 0.000028 0.000016 -0.000004 13 H -0.000454 -0.002136 0.000108 -0.000168 -0.000011 14 C -0.011577 0.006954 -0.002842 0.008399 -0.000494 15 H 0.002846 0.000036 -0.000034 0.000003 -0.000001 16 H 0.000190 0.000017 0.000009 -0.000006 -0.000000 17 H -0.000018 0.000005 0.000016 0.000003 -0.000004 18 H -0.036797 0.007290 -0.007516 0.000691 -0.000043 19 H 0.595601 -0.006802 -0.003935 0.000037 -0.000492 20 H -0.006802 0.589921 -0.038450 0.007107 -0.006505 21 H -0.003935 -0.038450 0.593319 -0.007291 -0.004064 22 H 0.000037 0.007107 -0.007291 0.584581 -0.039326 23 H -0.000492 -0.006505 -0.004064 -0.039326 0.598547 Mulliken charges: 1 1 C -0.167634 2 C -0.311452 3 C -0.229468 4 C 0.472676 5 C 0.275724 6 C -0.316362 7 H 0.133232 8 H 0.124589 9 O -0.452104 10 C -0.498392 11 H 0.126123 12 H 0.137763 13 H 0.116744 14 C -0.457831 15 H 0.119511 16 H 0.133785 17 H 0.146014 18 H 0.107418 19 H 0.103272 20 H 0.105996 21 H 0.110273 22 H 0.111068 23 H 0.109054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052488 2 C -0.095182 3 C -0.018777 4 C 0.472676 5 C 0.275724 6 C -0.058541 9 O -0.452104 10 C -0.117763 14 C -0.058520 APT charges: 1 1 C 0.130566 2 C 0.081116 3 C 0.097546 4 C -0.045074 5 C 0.720651 6 C -0.065803 7 H -0.017144 8 H -0.001173 9 O -0.674014 10 C 0.041340 11 H -0.015496 12 H -0.007349 13 H -0.013032 14 C 0.039990 15 H -0.018463 16 H -0.011250 17 H -0.003182 18 H -0.037251 19 H -0.042490 20 H -0.035910 21 H -0.043513 22 H -0.036195 23 H -0.043870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050500 2 C 0.001693 3 C 0.017806 4 C -0.045074 5 C 0.720651 6 C -0.084119 9 O -0.674014 10 C 0.005464 14 C 0.007095 Electronic spatial extent (au): = 1175.7645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7048 Y= -2.5281 Z= 0.7949 Tot= 3.1511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1143 YY= -63.6030 ZZ= -56.3401 XY= -3.8690 XZ= 0.8862 YZ= 1.5946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9048 YY= -4.5838 ZZ= 2.6790 XY= -3.8690 XZ= 0.8862 YZ= 1.5946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3812 YYY= -10.6119 ZZZ= -1.7882 XYY= -7.3289 XXY= 0.3767 XXZ= 1.8278 XZZ= -0.6981 YZZ= 3.0916 YYZ= 3.0012 XYZ= 1.0346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.5568 YYYY= -562.3323 ZZZZ= -281.5538 XXXY= 5.1100 XXXZ= 2.4337 YYYX= -17.8187 YYYZ= 4.6384 ZZZX= -2.3668 ZZZY= -1.4299 XXYY= -224.7236 XXZZ= -180.3156 YYZZ= -138.2624 XXYZ= 2.6235 YYXZ= 4.9229 ZZXY= 4.0590 N-N= 4.863171536498D+02 E-N=-1.875974679798D+03 KE= 3.868735119800D+02 Exact polarizability: 102.668 0.543 96.612 -1.397 -0.885 84.997 Approx polarizability: 134.916 5.688 140.285 -3.100 -4.392 127.672 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 --- -5.8962 -0.0009 0.0007 0.0011 6.0355 8.5490 Low frequencies --- 76.4320 146.6408 210.2229 Diagonal vibrational polarizability: 5.1329210 4.1428221 14.8435031 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 -- 76.4261 146.6395 210.2229 Red. masses -- 4.3097 2.1861 1.0641 Frc consts -- 0.0148 0.0277 0.0277 IR Inten -- 3.1656 0.3705 0.1612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.13 -0.06 -0.09 0.14 -0.01 -0.01 0.03 2 6 -0.03 -0.02 0.09 0.05 -0.05 0.07 0.00 -0.01 0.01 3 6 -0.03 -0.08 0.09 -0.00 0.06 -0.10 -0.00 -0.01 -0.00 4 6 -0.02 -0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.00 -0.01 5 6 -0.00 0.01 0.02 0.02 0.02 -0.06 0.01 0.00 -0.02 6 6 -0.06 0.03 -0.19 -0.00 0.05 -0.11 0.01 0.01 -0.02 7 1 -0.04 0.02 -0.32 -0.02 0.01 -0.29 0.00 0.01 -0.05 8 1 -0.15 0.17 -0.17 0.05 0.28 -0.07 0.03 0.05 -0.01 9 8 0.12 0.03 0.32 0.07 0.02 0.05 0.03 -0.01 0.01 10 6 0.11 0.08 -0.04 -0.12 -0.01 -0.03 -0.02 0.02 -0.00 11 1 0.10 0.08 -0.02 -0.31 -0.10 -0.00 0.36 0.19 -0.01 12 1 0.15 0.10 -0.15 0.00 -0.13 -0.03 -0.35 0.26 0.13 13 1 0.16 0.12 0.04 -0.13 0.17 -0.04 -0.09 -0.37 -0.11 14 6 -0.08 -0.01 -0.15 0.05 -0.02 0.05 -0.00 0.00 -0.00 15 1 -0.06 -0.00 -0.15 0.07 -0.01 0.16 -0.20 -0.08 -0.32 16 1 -0.18 -0.06 -0.16 0.12 -0.10 0.02 0.07 0.37 0.10 17 1 -0.06 0.02 -0.24 -0.00 0.03 0.06 0.13 -0.29 0.22 18 1 -0.06 -0.21 0.07 -0.11 0.21 -0.08 -0.00 -0.02 -0.01 19 1 -0.03 -0.06 0.20 0.05 0.06 -0.28 0.00 -0.01 0.01 20 1 -0.01 0.14 0.14 0.21 -0.09 0.07 0.01 -0.03 0.00 21 1 -0.03 -0.11 0.20 0.03 -0.08 0.13 -0.00 -0.01 0.01 22 1 0.04 -0.19 -0.17 -0.30 -0.14 0.14 -0.07 -0.02 0.03 23 1 -0.05 0.01 -0.20 0.02 -0.14 0.35 0.01 -0.02 0.08 4 5 6 A A A Frequencies -- 224.9136 251.0831 298.2891 Red. masses -- 1.8327 1.2601 2.4864 Frc consts -- 0.0546 0.0468 0.1303 IR Inten -- 0.3012 0.4863 0.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.06 0.00 -0.02 0.00 -0.15 0.01 0.04 2 6 -0.02 -0.03 -0.09 0.00 -0.02 -0.04 -0.06 0.02 -0.13 3 6 -0.00 -0.03 -0.03 0.01 0.01 -0.01 -0.01 0.09 -0.01 4 6 -0.01 -0.00 -0.06 0.00 0.01 -0.00 0.03 -0.01 0.09 5 6 0.01 -0.00 -0.03 0.00 0.01 0.00 -0.01 -0.03 0.01 6 6 0.04 -0.05 0.07 0.00 -0.03 0.03 -0.05 0.02 -0.09 7 1 0.01 -0.04 0.18 -0.02 -0.03 0.08 -0.00 0.01 -0.19 8 1 0.12 -0.14 0.06 0.02 -0.07 0.03 -0.06 0.13 -0.07 9 8 0.03 0.02 0.06 -0.01 0.03 0.02 -0.01 -0.04 -0.01 10 6 -0.05 0.17 0.00 -0.00 0.10 0.02 0.22 0.01 0.06 11 1 0.17 0.28 0.14 -0.33 -0.05 0.12 0.32 0.05 0.01 12 1 -0.25 0.37 -0.00 0.26 -0.07 -0.14 0.23 0.07 -0.05 13 1 -0.10 0.03 -0.08 0.04 0.47 0.10 0.31 -0.07 0.19 14 6 0.00 -0.09 -0.02 -0.01 -0.08 -0.02 0.02 -0.05 0.05 15 1 0.12 -0.05 0.31 -0.26 -0.18 -0.31 -0.00 -0.06 0.10 16 1 -0.01 -0.44 -0.13 0.06 0.25 0.07 0.01 -0.11 0.03 17 1 -0.08 0.14 -0.22 0.17 -0.40 0.16 0.04 -0.05 0.00 18 1 0.04 -0.07 -0.04 0.04 0.01 -0.01 0.08 0.22 0.01 19 1 -0.01 -0.03 0.01 0.03 0.01 0.00 -0.06 0.05 -0.13 20 1 -0.08 -0.14 -0.12 -0.02 -0.07 -0.06 -0.14 -0.13 -0.17 21 1 -0.02 0.05 -0.19 0.02 0.00 -0.09 0.01 0.07 -0.28 22 1 -0.05 0.08 0.08 0.00 0.02 0.01 -0.39 0.07 0.07 23 1 0.03 -0.03 0.12 0.01 -0.03 0.01 -0.07 -0.07 0.27 7 8 9 A A A Frequencies -- 311.6561 351.8193 364.6172 Red. masses -- 2.3901 2.3645 2.0974 Frc consts -- 0.1368 0.1724 0.1643 IR Inten -- 2.8636 0.2261 1.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.07 -0.06 0.05 -0.02 -0.03 0.02 0.06 2 6 -0.04 -0.03 -0.09 -0.06 0.06 0.06 -0.04 -0.00 -0.05 3 6 0.01 -0.10 0.04 -0.08 -0.05 -0.04 0.03 -0.11 0.11 4 6 -0.03 -0.03 0.01 -0.00 -0.05 -0.11 0.02 0.03 -0.04 5 6 0.01 -0.05 -0.01 -0.03 -0.07 -0.06 0.00 0.07 -0.05 6 6 0.04 0.03 -0.00 -0.01 -0.05 0.02 0.01 0.04 -0.03 7 1 0.05 0.02 -0.08 0.04 -0.01 0.16 -0.02 0.02 -0.05 8 1 0.06 0.13 0.01 0.04 -0.18 0.00 0.08 0.09 -0.02 9 8 0.11 -0.12 -0.02 -0.02 -0.05 0.04 -0.05 0.14 0.02 10 6 -0.04 0.04 0.03 0.06 0.07 -0.10 -0.00 -0.10 -0.08 11 1 -0.21 -0.03 0.12 0.05 0.06 -0.04 -0.08 -0.13 -0.22 12 1 0.08 -0.03 -0.05 0.13 0.10 -0.25 0.04 -0.21 0.04 13 1 -0.04 0.25 0.05 0.13 0.16 -0.01 -0.02 -0.13 -0.10 14 6 -0.05 0.21 -0.03 0.15 0.06 0.13 0.07 -0.04 0.02 15 1 0.13 0.28 -0.18 0.20 0.08 0.14 0.01 -0.06 0.08 16 1 -0.14 0.35 0.03 0.44 0.18 0.13 0.17 -0.06 0.00 17 1 -0.15 0.29 0.03 -0.00 0.03 0.42 0.07 -0.08 0.07 18 1 0.11 -0.24 0.01 -0.13 -0.12 -0.05 0.16 -0.47 0.05 19 1 -0.03 -0.09 0.20 -0.15 -0.07 0.01 0.00 -0.07 0.49 20 1 -0.16 -0.18 -0.14 0.03 0.20 0.11 -0.19 -0.12 -0.09 21 1 -0.04 0.09 -0.25 -0.12 -0.01 0.22 0.00 0.08 -0.20 22 1 -0.15 0.08 0.10 -0.03 0.04 -0.02 -0.18 0.07 0.08 23 1 0.04 -0.03 0.20 -0.07 0.09 -0.04 0.02 -0.03 0.20 10 11 12 A A A Frequencies -- 435.2630 444.3947 513.8503 Red. masses -- 3.3621 2.7716 2.2300 Frc consts -- 0.3753 0.3225 0.3469 IR Inten -- 1.3857 2.1827 4.1989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.10 0.04 -0.15 0.02 -0.04 -0.10 -0.00 -0.04 2 6 0.17 0.14 -0.03 -0.04 0.09 0.03 0.11 0.07 -0.02 3 6 0.13 -0.07 -0.06 0.02 0.09 0.08 0.09 0.03 0.02 4 6 0.05 -0.08 -0.04 0.15 -0.01 0.03 -0.06 0.08 0.00 5 6 -0.10 -0.11 0.07 0.06 -0.08 -0.04 -0.05 0.05 -0.04 6 6 -0.10 0.14 0.03 0.03 -0.15 -0.06 -0.09 -0.03 0.04 7 1 0.10 0.15 -0.27 0.11 -0.09 0.16 -0.19 0.00 0.40 8 1 -0.26 0.41 0.07 0.08 -0.33 -0.09 0.05 -0.39 -0.01 9 8 -0.14 -0.11 0.05 -0.03 0.01 0.02 0.14 -0.07 -0.02 10 6 -0.04 0.02 -0.00 -0.09 -0.01 0.08 -0.01 -0.01 -0.05 11 1 -0.04 0.03 0.16 -0.18 -0.05 0.20 -0.01 -0.02 -0.21 12 1 -0.09 0.09 -0.02 -0.17 -0.06 0.27 0.04 -0.07 -0.03 13 1 -0.09 0.10 -0.08 -0.24 0.05 -0.15 0.05 -0.07 0.03 14 6 0.05 -0.06 -0.07 0.11 0.03 -0.13 -0.08 -0.01 0.04 15 1 0.03 -0.07 -0.07 0.17 0.05 -0.24 -0.20 -0.06 0.12 16 1 0.01 -0.09 -0.07 -0.08 0.06 -0.10 -0.05 -0.09 0.01 17 1 0.10 -0.07 -0.12 0.15 0.06 -0.24 -0.01 -0.06 -0.01 18 1 0.22 -0.20 -0.08 0.02 0.07 0.08 0.19 -0.16 -0.01 19 1 0.00 -0.10 0.10 -0.08 0.05 0.08 0.09 0.06 0.24 20 1 0.28 0.20 -0.00 -0.06 0.19 0.06 0.22 0.23 0.04 21 1 0.08 0.11 0.12 0.07 -0.05 0.08 0.13 -0.10 0.17 22 1 -0.09 0.17 0.06 -0.31 0.03 -0.02 -0.27 0.06 -0.01 23 1 -0.00 -0.11 0.09 -0.08 0.03 0.15 -0.05 -0.18 0.12 13 14 15 A A A Frequencies -- 551.7624 645.5583 699.1887 Red. masses -- 2.7345 3.7378 2.5624 Frc consts -- 0.4905 0.9178 0.7380 IR Inten -- 1.7237 1.7166 3.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.09 -0.02 -0.03 -0.04 -0.04 -0.06 2 6 -0.07 -0.06 0.03 -0.05 -0.05 -0.02 -0.03 -0.00 -0.05 3 6 -0.00 0.10 0.10 -0.05 -0.16 -0.13 -0.05 -0.01 -0.05 4 6 0.06 0.10 -0.04 0.05 -0.10 0.01 -0.00 0.04 -0.00 5 6 -0.01 0.00 0.11 0.03 0.18 0.05 0.16 0.00 0.26 6 6 -0.13 0.04 0.09 -0.16 0.10 0.10 0.08 -0.08 0.00 7 1 -0.12 0.00 -0.15 -0.34 0.08 0.22 0.19 -0.10 -0.29 8 1 -0.30 0.24 0.12 -0.18 -0.05 0.08 -0.34 0.14 0.02 9 8 0.08 -0.12 -0.04 0.12 0.10 -0.07 -0.01 0.03 -0.07 10 6 -0.03 0.04 -0.12 0.03 -0.05 0.15 -0.01 0.04 -0.08 11 1 -0.08 0.01 -0.14 0.05 -0.03 0.36 0.01 0.05 -0.02 12 1 -0.07 -0.03 0.04 -0.02 0.04 0.10 -0.04 0.08 -0.10 13 1 -0.11 0.01 -0.24 -0.00 0.04 0.11 -0.02 0.06 -0.08 14 6 0.14 -0.01 -0.06 0.13 -0.01 -0.08 -0.05 0.01 0.03 15 1 0.01 -0.06 0.06 0.24 0.03 -0.17 -0.07 -0.00 0.08 16 1 0.24 -0.09 -0.09 0.05 0.05 -0.05 -0.02 -0.02 0.02 17 1 0.19 -0.07 -0.06 0.09 0.04 -0.08 -0.04 0.00 0.03 18 1 -0.09 0.08 0.10 -0.03 -0.14 -0.12 0.09 -0.26 -0.09 19 1 0.07 0.13 0.08 -0.12 -0.19 -0.14 -0.02 0.04 0.26 20 1 -0.28 -0.25 -0.04 0.14 0.11 0.04 0.20 0.27 0.04 21 1 0.09 0.01 -0.25 -0.19 -0.12 0.22 -0.09 -0.21 0.27 22 1 0.24 -0.09 -0.02 -0.07 0.01 -0.02 -0.30 0.04 -0.01 23 1 -0.14 0.00 -0.27 -0.12 -0.12 -0.07 0.08 -0.03 0.24 16 17 18 A A A Frequencies -- 799.9082 829.5129 855.2488 Red. masses -- 1.9778 1.9304 2.4931 Frc consts -- 0.7456 0.7826 1.0744 IR Inten -- 2.3134 4.5701 3.7809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.05 -0.07 0.06 0.20 -0.09 0.02 2 6 -0.07 -0.01 -0.04 0.04 0.11 -0.03 0.06 0.14 -0.02 3 6 -0.04 0.01 -0.11 -0.02 0.10 0.01 -0.14 0.05 0.03 4 6 -0.02 0.16 -0.01 0.01 -0.09 -0.03 -0.06 0.00 -0.03 5 6 -0.05 -0.04 -0.06 0.07 -0.01 -0.08 -0.05 0.05 0.06 6 6 0.03 -0.05 0.01 -0.05 -0.09 0.06 -0.05 -0.06 -0.07 7 1 0.03 -0.08 -0.19 -0.08 -0.16 -0.29 -0.32 -0.13 0.01 8 1 0.13 0.19 0.05 0.00 0.31 0.13 -0.13 -0.21 -0.10 9 8 -0.00 -0.05 0.02 0.03 0.06 -0.01 0.01 -0.03 -0.01 10 6 0.01 -0.00 0.14 0.00 -0.03 0.00 -0.01 -0.02 0.06 11 1 -0.01 -0.02 -0.16 0.05 0.00 0.12 0.04 -0.00 0.09 12 1 0.09 -0.14 0.24 -0.02 0.07 -0.11 0.00 0.03 -0.02 13 1 0.06 -0.14 0.20 0.02 0.04 0.03 0.04 -0.01 0.13 14 6 0.05 0.04 -0.03 -0.06 -0.03 0.03 0.07 0.00 -0.06 15 1 -0.19 -0.06 0.09 0.16 0.06 -0.09 0.08 0.00 0.02 16 1 0.09 -0.11 -0.09 -0.10 0.11 0.08 0.22 -0.00 -0.08 17 1 0.23 -0.08 -0.14 -0.23 0.10 0.11 0.01 -0.01 0.04 18 1 0.13 -0.30 -0.16 0.13 -0.15 -0.04 -0.16 -0.09 0.00 19 1 -0.00 0.08 0.28 -0.21 0.06 0.28 -0.28 0.02 0.16 20 1 0.24 0.09 0.01 0.13 0.00 -0.05 -0.07 0.02 -0.06 21 1 -0.21 -0.09 0.22 0.14 0.04 -0.06 -0.01 0.33 -0.16 22 1 0.24 0.04 0.04 0.37 -0.01 0.05 -0.16 -0.12 0.03 23 1 -0.05 0.12 -0.15 -0.21 -0.07 -0.34 0.31 -0.25 0.32 19 20 21 A A A Frequencies -- 912.1490 919.0159 946.5456 Red. masses -- 1.8875 1.7004 1.7362 Frc consts -- 0.9252 0.8461 0.9165 IR Inten -- 2.7978 0.6223 1.7183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.03 0.02 -0.03 -0.08 0.03 -0.02 0.02 2 6 0.05 -0.07 0.03 0.01 -0.05 -0.09 -0.04 -0.03 -0.04 3 6 -0.00 0.11 -0.01 -0.03 0.03 0.12 -0.02 0.06 0.01 4 6 -0.09 -0.02 -0.09 -0.06 -0.01 -0.03 -0.03 -0.04 0.12 5 6 0.01 -0.01 0.05 -0.02 -0.01 -0.07 -0.04 0.02 0.01 6 6 0.07 0.10 -0.02 0.04 0.02 0.10 0.02 0.04 -0.02 7 1 0.23 0.19 0.23 0.06 -0.01 -0.17 -0.09 0.03 0.09 8 1 0.05 -0.15 -0.05 0.03 0.29 0.14 0.17 -0.05 -0.03 9 8 -0.03 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.01 10 6 -0.02 -0.06 0.09 -0.01 0.01 0.04 -0.08 0.01 -0.09 11 1 0.11 0.01 0.20 -0.01 0.00 -0.13 0.10 0.09 -0.17 12 1 -0.00 0.10 -0.17 0.04 -0.06 0.05 0.03 0.10 -0.39 13 1 0.09 0.01 0.26 0.04 -0.09 0.12 0.14 -0.04 0.24 14 6 0.01 -0.02 -0.07 0.03 -0.02 -0.05 0.12 -0.04 0.02 15 1 0.11 0.02 0.04 0.17 0.03 -0.02 0.26 0.02 -0.31 16 1 0.28 0.03 -0.09 0.20 0.07 -0.05 -0.36 0.06 0.11 17 1 -0.16 0.02 0.16 -0.14 0.04 0.13 0.17 0.09 -0.26 18 1 0.00 -0.23 -0.07 -0.09 0.23 0.15 0.20 -0.03 -0.00 19 1 0.08 0.18 0.31 0.05 0.03 -0.13 -0.06 0.06 0.18 20 1 0.08 -0.27 -0.03 -0.01 0.38 0.04 0.18 0.05 -0.00 21 1 0.23 -0.11 -0.13 0.09 -0.33 0.17 -0.08 -0.13 0.13 22 1 -0.02 -0.20 -0.08 -0.18 0.33 0.03 0.05 -0.02 0.01 23 1 -0.08 0.11 -0.08 0.09 -0.24 0.14 0.03 0.07 -0.00 22 23 24 A A A Frequencies -- 971.7391 988.1904 1021.4603 Red. masses -- 1.5923 1.9056 1.2917 Frc consts -- 0.8859 1.0964 0.7940 IR Inten -- 6.6560 9.2220 1.2019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.01 0.05 0.09 0.05 -0.03 -0.03 -0.02 2 6 0.05 0.05 0.06 -0.09 -0.03 0.02 0.01 0.02 -0.00 3 6 0.04 -0.08 -0.01 0.15 0.03 0.01 -0.00 -0.01 0.02 4 6 -0.07 0.03 -0.03 -0.05 -0.03 -0.03 -0.01 -0.00 0.00 5 6 0.07 -0.02 0.01 -0.04 0.05 0.02 -0.02 0.01 -0.01 6 6 -0.02 -0.08 0.02 -0.05 -0.12 -0.05 0.04 -0.01 0.02 7 1 0.13 -0.06 -0.14 -0.29 -0.21 -0.19 0.03 -0.03 -0.07 8 1 -0.24 0.05 0.03 -0.10 0.02 -0.03 0.18 0.13 0.05 9 8 0.01 0.03 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.00 10 6 -0.09 0.03 0.05 -0.02 -0.06 0.01 -0.02 -0.09 -0.02 11 1 0.09 0.09 -0.41 0.09 -0.00 0.25 0.14 -0.01 0.40 12 1 0.15 -0.05 -0.18 -0.05 0.13 -0.22 -0.09 0.22 -0.36 13 1 0.20 -0.21 0.48 0.04 0.08 0.10 0.04 0.17 0.08 14 6 0.05 0.00 -0.00 -0.01 -0.02 -0.05 0.02 0.09 0.02 15 1 0.03 -0.00 -0.10 0.08 0.02 0.04 -0.39 -0.07 0.15 16 1 -0.10 -0.00 0.02 0.19 0.02 -0.06 -0.02 -0.19 -0.06 17 1 0.11 0.02 -0.13 -0.14 0.00 0.13 0.35 -0.14 -0.19 18 1 -0.18 0.04 0.00 0.18 0.07 0.01 -0.17 -0.01 0.02 19 1 0.12 -0.07 -0.18 0.38 0.11 -0.03 -0.03 -0.03 -0.05 20 1 -0.21 -0.11 0.00 -0.07 0.11 0.07 -0.15 0.11 0.02 21 1 0.10 0.20 -0.19 -0.15 -0.04 0.11 0.13 -0.05 -0.05 22 1 -0.05 -0.00 -0.02 0.04 0.22 0.08 0.01 0.11 0.01 23 1 -0.06 -0.02 -0.02 0.11 0.41 0.13 -0.04 -0.12 -0.04 25 26 27 A A A Frequencies -- 1053.0114 1074.2198 1117.9480 Red. masses -- 1.8933 1.8812 1.9138 Frc consts -- 1.2369 1.2790 1.4092 IR Inten -- 1.6030 0.3478 26.2638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.07 -0.00 0.15 0.02 0.05 0.05 0.04 2 6 0.04 0.06 -0.05 0.13 -0.11 -0.02 -0.01 -0.04 -0.05 3 6 0.01 -0.08 0.06 -0.12 -0.01 0.03 -0.03 0.01 0.06 4 6 -0.08 -0.02 0.07 0.00 -0.00 0.01 0.00 -0.04 0.05 5 6 -0.02 0.05 0.11 -0.02 0.02 0.00 0.14 -0.11 -0.09 6 6 0.06 -0.03 -0.08 -0.04 -0.07 -0.03 -0.09 0.04 0.01 7 1 -0.01 -0.04 0.02 -0.13 -0.11 -0.10 0.05 0.09 0.12 8 1 0.37 0.00 -0.05 -0.13 -0.01 -0.03 -0.43 -0.19 -0.04 9 8 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.04 0.00 10 6 -0.02 0.04 -0.02 0.02 0.01 -0.01 -0.04 -0.01 -0.02 11 1 -0.05 0.02 -0.15 -0.03 -0.01 0.00 0.06 0.03 -0.05 12 1 0.02 -0.05 0.04 -0.01 -0.02 0.07 -0.00 0.05 -0.18 13 1 0.00 -0.05 0.01 -0.03 0.01 -0.07 0.04 0.01 0.10 14 6 0.02 0.02 -0.10 0.02 0.01 0.02 -0.01 0.08 -0.05 15 1 -0.02 -0.00 0.16 -0.04 -0.01 -0.02 -0.27 -0.03 0.23 16 1 0.40 -0.04 -0.16 -0.07 -0.02 0.02 0.24 -0.12 -0.14 17 1 -0.04 -0.08 0.15 0.09 -0.01 -0.07 0.11 -0.12 0.06 18 1 0.19 0.28 0.12 -0.22 -0.06 0.02 0.29 0.18 0.09 19 1 -0.21 -0.20 -0.22 -0.28 -0.07 0.03 -0.03 0.01 0.02 20 1 0.19 0.03 -0.05 0.27 -0.22 -0.05 0.33 -0.10 -0.04 21 1 0.02 0.00 0.04 0.41 -0.32 -0.08 -0.26 0.05 0.14 22 1 0.28 -0.05 0.04 0.05 0.32 0.06 -0.01 -0.15 -0.01 23 1 -0.20 0.08 -0.25 0.04 0.43 0.06 0.02 -0.08 -0.00 28 29 30 A A A Frequencies -- 1140.2936 1168.9531 1209.3425 Red. masses -- 1.5106 1.8214 2.1817 Frc consts -- 1.1573 1.4664 1.8799 IR Inten -- 11.9593 7.0119 1.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 -0.03 0.04 -0.04 0.01 0.02 -0.09 2 6 -0.04 0.04 0.03 0.06 -0.01 0.02 0.01 -0.03 0.12 3 6 0.05 0.02 -0.01 -0.06 -0.04 -0.01 -0.01 0.03 -0.13 4 6 -0.02 -0.06 -0.00 -0.08 0.09 0.12 0.04 -0.06 0.21 5 6 -0.09 0.05 -0.05 -0.07 0.04 -0.05 0.02 -0.02 -0.03 6 6 0.08 -0.01 0.09 0.02 -0.08 0.04 -0.02 -0.00 0.03 7 1 0.05 -0.05 -0.14 0.50 0.02 -0.14 -0.23 -0.08 -0.06 8 1 -0.35 0.06 0.07 -0.19 0.08 0.05 0.31 0.17 0.08 9 8 0.02 0.01 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 10 6 0.01 0.02 0.00 0.04 -0.05 -0.05 -0.03 0.05 -0.04 11 1 -0.04 -0.01 -0.06 -0.00 -0.05 0.27 -0.02 0.04 -0.18 12 1 0.02 -0.04 0.06 -0.13 0.11 -0.01 0.05 -0.03 -0.04 13 1 -0.01 -0.04 -0.02 -0.06 0.16 -0.19 0.01 -0.06 0.00 14 6 0.00 0.03 -0.00 0.04 -0.04 -0.03 -0.03 0.02 -0.09 15 1 -0.11 -0.02 0.04 0.23 0.03 -0.08 -0.00 0.03 0.22 16 1 0.03 -0.07 -0.03 0.07 0.09 0.00 0.35 -0.01 -0.14 17 1 0.09 -0.05 -0.03 -0.06 0.05 0.01 -0.08 -0.11 0.20 18 1 0.30 0.08 0.00 0.08 0.05 0.01 0.06 -0.23 -0.16 19 1 -0.41 -0.15 -0.02 0.22 0.07 0.03 -0.06 0.05 0.20 20 1 0.09 -0.15 -0.02 0.16 -0.22 -0.04 -0.31 -0.10 0.08 21 1 0.15 -0.07 -0.06 -0.27 0.32 0.00 0.16 0.02 -0.13 22 1 -0.17 -0.35 -0.12 -0.08 -0.10 -0.07 -0.15 0.28 -0.01 23 1 0.14 0.43 0.19 -0.03 -0.16 -0.02 0.07 -0.13 0.09 31 32 33 A A A Frequencies -- 1227.9239 1269.1199 1282.6909 Red. masses -- 2.4459 1.7360 1.2763 Frc consts -- 2.1729 1.6474 1.2372 IR Inten -- 2.7778 4.3629 1.7573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.03 0.06 -0.04 0.03 -0.02 0.09 2 6 0.00 -0.00 -0.04 -0.01 -0.07 0.05 -0.02 -0.01 -0.01 3 6 -0.01 -0.05 0.02 0.02 0.07 0.03 0.04 0.02 -0.04 4 6 0.26 0.16 0.02 0.06 -0.09 -0.10 -0.02 -0.03 0.05 5 6 -0.07 0.03 -0.01 -0.07 0.07 0.06 -0.05 0.03 -0.01 6 6 0.00 0.00 0.01 -0.05 -0.07 -0.03 -0.02 -0.01 -0.04 7 1 0.14 0.05 0.01 0.43 0.08 -0.02 0.53 0.17 0.07 8 1 -0.04 -0.01 0.00 0.28 0.10 0.02 -0.39 -0.21 -0.09 9 8 0.00 -0.03 0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 10 6 -0.11 -0.06 -0.00 -0.02 0.03 0.02 0.01 0.01 -0.01 11 1 0.25 0.11 0.02 0.00 0.03 -0.08 -0.03 -0.01 -0.04 12 1 0.04 0.08 -0.38 0.08 -0.08 0.03 0.00 -0.00 0.02 13 1 0.14 0.05 0.36 0.03 -0.11 0.10 -0.02 -0.02 -0.04 14 6 -0.09 -0.06 -0.03 -0.01 0.03 0.03 -0.00 0.00 -0.02 15 1 0.13 0.04 0.13 -0.14 -0.02 0.01 0.02 0.01 0.02 16 1 0.13 0.17 0.01 -0.07 -0.08 -0.00 0.06 -0.01 -0.03 17 1 -0.33 0.04 0.23 0.06 -0.03 -0.01 0.01 -0.03 0.02 18 1 -0.18 -0.00 0.02 0.24 0.05 0.03 -0.11 -0.12 -0.07 19 1 -0.32 -0.17 -0.11 -0.29 -0.05 0.05 -0.16 -0.04 0.02 20 1 0.10 -0.01 -0.03 0.14 -0.22 0.01 -0.33 0.30 0.07 21 1 -0.05 -0.02 0.04 -0.30 0.18 0.06 0.20 -0.23 -0.00 22 1 -0.00 -0.10 -0.02 -0.06 0.26 0.01 0.20 0.14 0.12 23 1 0.03 0.14 0.03 -0.01 -0.40 -0.03 -0.03 -0.12 -0.05 34 35 36 A A A Frequencies -- 1316.1571 1342.6690 1370.9653 Red. masses -- 1.6065 1.3618 1.4107 Frc consts -- 1.6396 1.4464 1.5622 IR Inten -- 7.6398 5.0049 2.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.06 -0.03 -0.00 -0.03 -0.09 -0.03 2 6 -0.05 0.00 0.07 0.02 -0.01 0.04 0.09 -0.06 -0.02 3 6 0.03 -0.03 -0.03 0.00 0.01 0.00 0.06 0.04 0.01 4 6 -0.08 0.14 -0.03 0.02 -0.00 -0.01 -0.05 0.02 0.01 5 6 0.07 -0.05 0.00 -0.03 0.01 -0.01 0.04 -0.03 -0.01 6 6 -0.04 0.01 -0.01 0.15 0.04 -0.02 -0.04 0.02 0.00 7 1 -0.02 0.03 0.05 -0.38 -0.12 -0.08 0.07 0.07 0.07 8 1 0.10 -0.01 -0.01 -0.50 -0.22 -0.10 0.09 0.04 0.02 9 8 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 10 6 0.02 -0.05 0.01 -0.01 -0.00 0.00 0.02 -0.01 0.02 11 1 0.03 -0.03 0.11 0.02 0.01 -0.01 -0.04 -0.03 -0.10 12 1 -0.10 0.10 -0.04 0.00 -0.00 -0.01 -0.04 0.09 -0.06 13 1 -0.01 0.15 -0.04 0.01 0.01 0.02 -0.07 0.06 -0.11 14 6 0.02 -0.04 0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.00 15 1 0.08 -0.01 -0.09 -0.01 -0.00 0.00 -0.03 -0.02 -0.01 16 1 -0.02 0.11 0.06 -0.01 0.00 0.00 -0.02 0.01 0.01 17 1 -0.07 0.12 -0.08 -0.01 0.01 0.01 -0.02 0.04 0.00 18 1 0.53 0.22 0.02 0.06 0.03 0.01 -0.22 -0.06 -0.00 19 1 -0.48 -0.22 -0.06 -0.07 -0.01 0.03 -0.36 -0.11 0.01 20 1 -0.11 -0.10 0.04 0.03 -0.16 -0.00 -0.17 0.13 0.03 21 1 0.25 -0.18 -0.05 -0.18 0.16 0.04 -0.45 0.36 0.08 22 1 -0.01 0.22 0.05 0.14 0.53 0.12 0.01 0.25 0.05 23 1 0.03 -0.17 0.02 -0.12 -0.26 -0.11 0.06 0.49 0.08 37 38 39 A A A Frequencies -- 1377.6511 1381.4392 1401.0794 Red. masses -- 1.4491 1.4440 1.2258 Frc consts -- 1.6204 1.6236 1.4178 IR Inten -- 0.3721 0.4074 5.8052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.01 0.02 -0.11 -0.04 -0.00 0.01 0.00 2 6 0.06 0.01 0.02 -0.10 0.10 0.02 0.00 -0.01 -0.00 3 6 -0.13 -0.04 -0.02 0.04 -0.03 0.01 0.02 0.01 -0.00 4 6 0.05 -0.02 -0.04 -0.01 -0.01 0.02 -0.02 0.01 0.01 5 6 -0.02 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 6 6 -0.03 0.01 -0.01 -0.05 0.02 -0.00 -0.00 0.00 0.01 7 1 0.17 0.08 0.04 0.24 0.11 0.01 -0.02 -0.01 -0.04 8 1 0.00 -0.03 -0.01 0.06 -0.07 -0.02 -0.00 -0.03 -0.00 9 8 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 10 6 -0.02 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 -0.10 11 1 0.06 0.04 0.11 -0.01 -0.00 0.02 0.01 0.04 0.44 12 1 0.04 -0.11 0.08 -0.02 -0.02 0.05 -0.04 -0.25 0.37 13 1 0.08 -0.05 0.13 0.02 0.00 0.02 0.25 -0.12 0.32 14 6 -0.02 0.01 0.02 0.00 0.00 -0.01 0.08 -0.01 -0.04 15 1 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.28 -0.14 0.18 16 1 0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.33 0.08 0.05 17 1 0.05 -0.02 -0.04 -0.00 -0.02 0.03 -0.24 0.13 0.23 18 1 0.57 0.22 0.03 -0.30 -0.03 0.02 -0.07 -0.01 -0.01 19 1 0.36 0.15 0.07 0.18 0.03 -0.01 -0.10 -0.03 0.02 20 1 -0.25 0.12 0.03 0.51 -0.40 -0.10 -0.02 0.06 0.02 21 1 0.06 0.08 -0.05 0.15 -0.08 -0.05 -0.03 0.04 -0.02 22 1 0.11 0.25 0.07 0.02 0.49 0.11 -0.02 -0.03 -0.01 23 1 0.07 0.38 0.10 0.09 0.16 0.07 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1423.6537 1471.5588 1480.3241 Red. masses -- 1.2233 1.0849 1.0619 Frc consts -- 1.4609 1.3842 1.3711 IR Inten -- 10.1175 10.6894 1.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 2 6 0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 3 6 0.04 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.03 4 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 6 6 -0.00 0.01 0.00 0.03 -0.05 -0.06 0.00 -0.00 -0.01 7 1 -0.03 -0.01 -0.03 -0.07 0.06 0.66 -0.01 0.01 0.09 8 1 0.01 -0.02 -0.00 -0.23 0.60 0.06 -0.03 0.08 0.01 9 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.02 -0.07 -0.01 -0.01 -0.01 0.02 0.00 -0.01 11 1 0.03 0.04 0.33 0.15 0.06 -0.04 -0.28 -0.13 0.01 12 1 -0.01 -0.20 0.28 -0.01 -0.07 0.10 -0.16 0.18 -0.01 13 1 0.18 -0.08 0.24 0.01 0.16 0.02 0.10 -0.13 0.12 14 6 -0.09 0.01 0.05 0.00 0.01 0.00 -0.02 -0.01 -0.03 15 1 0.38 0.18 -0.23 -0.01 -0.00 -0.07 0.24 0.09 0.42 16 1 0.40 -0.09 -0.06 -0.00 -0.08 -0.02 -0.16 0.28 0.09 17 1 0.29 -0.17 -0.29 -0.03 0.01 0.04 0.22 -0.24 -0.05 18 1 -0.13 0.01 0.01 -0.02 0.02 0.00 0.15 -0.33 -0.04 19 1 -0.14 -0.04 0.05 0.01 0.00 0.03 0.02 -0.02 -0.36 20 1 0.02 0.04 0.01 0.11 0.08 0.03 0.09 0.08 0.04 21 1 -0.07 0.05 -0.01 0.04 0.05 -0.12 0.02 0.07 -0.11 22 1 -0.03 -0.01 -0.00 0.05 0.03 0.00 0.11 0.02 -0.01 23 1 -0.01 0.01 -0.02 0.02 -0.02 0.04 0.03 -0.02 0.09 43 44 45 A A A Frequencies -- 1487.9424 1492.5156 1496.7199 Red. masses -- 1.0505 1.0730 1.0721 Frc consts -- 1.3704 1.4083 1.4150 IR Inten -- 1.5400 3.4524 11.3946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.02 0.01 -0.02 2 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.03 0.04 -0.02 3 6 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.01 0.00 -0.00 4 6 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 5 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 6 6 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 1 -0.01 0.01 0.14 -0.00 -0.00 0.02 -0.01 0.01 0.05 8 1 -0.05 0.13 0.01 -0.02 0.02 0.00 0.01 0.05 0.01 9 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 11 1 -0.03 0.01 0.22 -0.09 -0.05 -0.06 0.12 0.05 0.03 12 1 0.28 -0.12 -0.21 -0.09 0.10 -0.00 0.06 -0.09 0.04 13 1 -0.11 -0.34 -0.16 0.02 0.01 0.03 -0.02 0.06 -0.03 14 6 -0.01 -0.04 -0.00 -0.01 0.01 -0.03 -0.00 0.02 -0.02 15 1 -0.09 -0.06 0.29 0.24 0.10 0.24 0.22 0.10 0.07 16 1 0.14 0.45 0.12 -0.27 0.02 0.02 -0.24 -0.14 -0.02 17 1 0.05 0.16 -0.35 0.15 -0.29 0.17 0.10 -0.27 0.23 18 1 -0.08 0.15 0.03 -0.11 0.41 0.06 -0.03 0.03 0.00 19 1 -0.01 0.01 0.17 -0.04 0.02 0.42 -0.03 -0.00 0.03 20 1 -0.10 -0.15 -0.06 0.00 0.06 0.02 -0.30 -0.36 -0.14 21 1 -0.04 -0.09 0.17 0.02 0.02 -0.05 -0.11 -0.22 0.42 22 1 -0.01 0.01 0.00 -0.35 0.04 0.04 0.30 -0.06 -0.05 23 1 0.00 0.00 -0.01 -0.11 0.08 -0.33 0.10 -0.07 0.28 46 47 48 A A A Frequencies -- 1503.5089 1507.6913 1515.4127 Red. masses -- 1.0550 1.0908 1.0645 Frc consts -- 1.4052 1.4610 1.4404 IR Inten -- 6.8274 4.8019 11.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.05 0.02 -0.03 0.01 0.00 0.00 2 6 -0.00 -0.01 0.01 -0.02 -0.03 0.01 0.02 0.02 -0.02 3 6 -0.00 0.02 0.02 0.02 -0.02 -0.02 0.00 0.00 -0.01 4 6 -0.03 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.04 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 6 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 7 1 0.02 -0.01 -0.10 0.00 -0.01 -0.12 0.01 -0.00 0.00 8 1 0.04 -0.10 -0.01 0.05 -0.10 -0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.02 0.01 -0.00 -0.01 0.01 0.01 -0.03 -0.02 11 1 0.53 0.24 -0.05 0.09 0.03 -0.08 0.00 -0.03 -0.30 12 1 0.22 -0.33 0.12 -0.02 -0.02 0.04 -0.37 0.15 0.30 13 1 -0.14 0.36 -0.17 -0.02 0.12 -0.02 0.17 0.41 0.25 14 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 15 1 0.09 0.03 0.24 0.02 0.00 0.14 -0.14 -0.06 0.13 16 1 -0.09 0.19 0.06 -0.02 0.14 0.04 0.16 0.27 0.07 17 1 0.12 -0.09 -0.06 0.05 -0.02 -0.07 0.01 0.16 -0.27 18 1 0.06 -0.17 -0.02 -0.13 0.30 0.04 -0.06 0.05 0.01 19 1 0.01 -0.01 -0.17 -0.03 0.01 0.32 0.04 0.03 0.08 20 1 0.05 0.07 0.03 0.20 0.24 0.09 -0.16 -0.17 -0.07 21 1 0.01 0.05 -0.07 0.05 0.14 -0.28 -0.05 -0.11 0.22 22 1 -0.16 0.02 0.02 0.48 -0.08 -0.07 -0.04 -0.02 -0.00 23 1 -0.05 0.04 -0.15 0.14 -0.13 0.44 -0.01 0.01 -0.03 49 50 51 A A A Frequencies -- 1762.9270 3003.8939 3008.4173 Red. masses -- 11.5563 1.0622 1.0700 Frc consts -- 21.1611 5.6470 5.7060 IR Inten -- 205.2182 22.3505 8.5442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 0.02 3 6 -0.00 -0.02 -0.01 0.01 -0.03 -0.06 -0.00 0.01 0.00 4 6 -0.03 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.42 0.61 -0.22 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.03 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.04 7 1 0.26 0.06 -0.08 -0.00 0.00 -0.00 0.02 -0.09 0.03 8 1 -0.11 -0.04 -0.01 0.00 0.00 -0.01 0.03 0.09 -0.54 9 8 -0.28 -0.41 0.14 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.03 -0.06 0.02 -0.04 -0.00 0.02 -0.03 -0.00 12 1 -0.01 0.05 -0.03 0.02 0.02 0.01 0.02 0.02 0.01 13 1 -0.02 0.01 -0.02 -0.03 -0.00 0.02 -0.06 -0.00 0.04 14 6 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.11 -0.04 0.07 0.02 -0.06 0.00 -0.00 0.01 0.00 16 1 -0.02 0.06 -0.00 -0.01 0.02 -0.06 0.00 -0.00 0.00 17 1 -0.01 0.06 -0.01 0.02 0.02 0.02 -0.00 -0.00 -0.00 18 1 0.02 0.04 0.00 0.01 -0.16 0.82 -0.00 0.00 -0.02 19 1 0.03 -0.02 0.03 -0.17 0.47 -0.08 0.03 -0.08 0.01 20 1 -0.00 -0.00 0.00 0.01 0.05 -0.15 0.01 0.08 -0.28 21 1 0.01 0.01 -0.01 -0.05 -0.06 -0.05 -0.00 0.00 0.01 22 1 0.05 0.04 0.01 0.00 -0.00 0.00 0.03 -0.18 0.72 23 1 -0.00 0.02 0.04 -0.01 -0.00 0.01 0.17 -0.01 -0.09 52 53 54 A A A Frequencies -- 3016.1564 3017.7866 3026.3496 Red. masses -- 1.0659 1.0611 1.0377 Frc consts -- 5.7133 5.6934 5.5999 IR Inten -- 13.5012 18.1733 24.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.03 0.01 -0.02 0.01 -0.00 -0.00 2 6 0.02 0.03 -0.04 0.02 0.03 -0.01 -0.00 -0.01 0.00 3 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.01 7 1 0.05 -0.17 0.04 -0.05 0.18 -0.04 0.01 -0.03 0.01 8 1 0.03 0.10 -0.57 -0.02 -0.08 0.48 0.00 0.02 -0.09 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 0.03 11 1 -0.01 0.01 -0.00 -0.04 0.09 -0.00 -0.24 0.55 -0.00 12 1 -0.01 -0.01 -0.01 -0.06 -0.06 -0.04 -0.31 -0.32 -0.20 13 1 0.02 0.00 -0.01 0.10 0.00 -0.06 0.31 0.00 -0.19 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 15 1 0.01 -0.03 0.00 0.01 -0.04 0.00 0.13 -0.33 0.00 16 1 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.04 0.07 -0.23 17 1 0.01 0.01 0.01 0.01 0.01 0.01 0.14 0.13 0.09 18 1 0.00 0.00 -0.05 -0.00 0.01 -0.05 -0.00 -0.00 0.04 19 1 -0.07 0.22 -0.03 -0.06 0.16 -0.02 0.02 -0.06 0.01 20 1 -0.02 -0.18 0.63 -0.01 -0.10 0.35 0.00 0.02 -0.09 21 1 -0.19 -0.20 -0.18 -0.21 -0.22 -0.19 0.05 0.05 0.05 22 1 -0.01 0.04 -0.15 0.01 -0.11 0.44 0.00 0.00 -0.01 23 1 -0.04 0.01 0.02 0.39 -0.03 -0.17 -0.07 0.01 0.03 55 56 57 A A A Frequencies -- 3031.4503 3041.4775 3052.7055 Red. masses -- 1.0391 1.0955 1.0954 Frc consts -- 5.6260 5.9707 6.0143 IR Inten -- 25.4647 43.9867 48.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.04 0.00 0.02 2 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 -0.03 -0.05 3 6 -0.00 0.01 -0.01 0.02 -0.07 0.04 -0.00 0.01 -0.02 4 6 -0.00 -0.00 -0.00 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 0.01 7 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 8 1 0.00 0.01 -0.04 -0.00 -0.00 0.01 0.00 0.02 -0.09 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.13 0.29 -0.00 -0.02 0.04 -0.00 0.00 -0.01 0.00 12 1 -0.17 -0.18 -0.11 -0.04 -0.04 -0.03 0.01 0.01 0.01 13 1 0.18 0.00 -0.11 0.03 0.00 -0.02 0.02 0.00 -0.01 14 6 0.03 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 15 1 -0.23 0.59 -0.01 -0.02 0.05 -0.00 -0.01 0.02 -0.00 16 1 0.07 -0.14 0.43 0.01 -0.03 0.09 -0.00 0.00 -0.00 17 1 -0.24 -0.23 -0.16 -0.03 -0.03 -0.02 -0.01 -0.01 -0.00 18 1 0.00 -0.03 0.15 0.00 0.07 -0.43 -0.00 -0.03 0.19 19 1 0.02 -0.05 0.00 -0.27 0.74 -0.09 0.02 -0.05 0.01 20 1 0.00 0.00 -0.01 0.00 0.03 -0.12 -0.02 -0.09 0.30 21 1 -0.03 -0.03 -0.03 0.21 0.22 0.18 0.42 0.45 0.36 22 1 0.00 -0.00 0.00 0.01 -0.02 0.08 -0.01 0.02 -0.08 23 1 -0.02 0.00 0.01 -0.11 0.01 0.04 0.53 -0.05 -0.22 58 59 60 A A A Frequencies -- 3059.8378 3085.2831 3091.4376 Red. masses -- 1.1025 1.1012 1.1000 Frc consts -- 6.0820 6.1759 6.1939 IR Inten -- 50.3230 14.5336 21.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.01 0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 7 1 0.02 -0.09 0.02 -0.02 0.05 -0.01 -0.06 0.20 -0.04 8 1 0.00 0.02 -0.13 -0.00 -0.00 0.00 0.00 0.01 -0.06 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.01 -0.00 -0.00 -0.00 -0.08 -0.03 0.00 0.02 0.01 11 1 -0.02 0.05 -0.00 -0.27 0.59 -0.02 0.08 -0.18 0.01 12 1 -0.02 -0.02 -0.02 0.44 0.42 0.28 -0.12 -0.12 -0.08 13 1 -0.04 -0.00 0.02 -0.15 -0.02 0.09 0.03 0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.07 -0.05 15 1 0.00 -0.01 -0.00 0.06 -0.17 0.00 0.22 -0.56 -0.01 16 1 0.00 -0.01 0.03 0.02 -0.04 0.16 0.09 -0.19 0.65 17 1 0.00 0.00 0.00 -0.09 -0.07 -0.06 -0.14 -0.10 -0.09 18 1 0.00 0.03 -0.18 -0.00 0.00 0.00 0.00 -0.01 0.04 19 1 -0.04 0.12 -0.01 -0.00 0.01 0.00 0.01 -0.04 0.00 20 1 0.02 0.13 -0.42 -0.00 -0.01 0.02 -0.00 -0.00 0.01 21 1 -0.20 -0.22 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.10 -0.41 0.00 -0.00 0.00 -0.00 0.00 -0.01 23 1 0.60 -0.05 -0.24 -0.01 0.00 0.00 -0.01 -0.00 0.00 61 62 63 A A A Frequencies -- 3092.9029 3103.4172 3109.9120 Red. masses -- 1.0950 1.1000 1.1007 Frc consts -- 6.1715 6.2419 6.2719 IR Inten -- 29.5850 26.5012 22.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.02 -0.08 0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 7 1 -0.25 0.88 -0.16 -0.03 0.11 -0.02 -0.00 0.01 -0.00 8 1 0.02 0.03 -0.25 0.00 0.01 -0.08 0.00 0.00 -0.01 9 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.00 -0.09 -0.01 0.02 -0.01 -0.01 0.00 11 1 -0.01 0.04 -0.00 0.06 -0.19 0.01 -0.01 0.02 -0.00 12 1 -0.03 -0.04 -0.02 0.25 0.27 0.18 0.06 0.07 0.05 13 1 -0.10 -0.00 0.06 0.73 0.01 -0.47 0.06 0.00 -0.04 14 6 0.00 -0.02 0.01 0.01 0.00 0.01 -0.05 -0.05 -0.06 15 1 -0.05 0.13 0.00 0.01 -0.01 0.00 -0.08 0.17 -0.01 16 1 -0.02 0.04 -0.15 -0.01 0.02 -0.06 0.05 -0.14 0.40 17 1 0.03 0.03 0.02 -0.06 -0.05 -0.04 0.58 0.53 0.36 18 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.02 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.02 -0.07 -0.00 -0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.01 0.02 -0.08 -0.00 0.01 -0.03 0.00 -0.00 0.00 23 1 -0.01 -0.00 0.00 0.01 -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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 126.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 850.237775 1122.854260 1496.549176 X 0.997143 -0.075536 0.000441 Y 0.075525 0.997075 0.011737 Z -0.001326 -0.011671 0.999931 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10187 0.07714 0.05788 Rotational constants (GHZ): 2.12263 1.60728 1.20594 Zero-point vibrational energy 540629.5 (Joules/Mol) 129.21356 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.96 210.98 302.46 323.60 361.25 (Kelvin) 429.17 448.40 506.19 524.60 626.25 639.38 739.32 793.86 928.81 1005.98 1150.89 1193.48 1230.51 1312.38 1322.26 1361.87 1398.12 1421.79 1469.65 1515.05 1545.56 1608.48 1640.63 1681.86 1739.97 1766.71 1825.98 1845.51 1893.66 1931.80 1972.51 1982.13 1987.58 2015.84 2048.32 2117.24 2129.86 2140.82 2147.40 2153.45 2163.21 2169.23 2180.34 2536.46 4321.93 4328.44 4339.58 4341.92 4354.24 4361.58 4376.01 4392.16 4402.42 4439.03 4447.89 4450.00 4465.13 4474.47 Zero-point correction= 0.205915 (Hartree/Particle) Thermal correction to Energy= 0.215211 Thermal correction to Enthalpy= 0.216155 Thermal correction to Gibbs Free Energy= 0.172448 Sum of electronic and zero-point Energies= -388.430840 Sum of electronic and thermal Energies= -388.421544 Sum of electronic and thermal Enthalpies= -388.420600 Sum of electronic and thermal Free Energies= -388.464307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.047 36.455 91.990 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.748 Vibrational 133.269 30.494 22.832 Vibration 1 0.599 1.965 3.981 Vibration 2 0.617 1.906 2.715 Vibration 3 0.642 1.825 2.042 Vibration 4 0.650 1.803 1.919 Vibration 5 0.663 1.761 1.723 Vibration 6 0.691 1.677 1.426 Vibration 7 0.700 1.651 1.354 Vibration 8 0.728 1.572 1.158 Vibration 9 0.738 1.545 1.102 Vibration 10 0.796 1.393 0.842 Vibration 11 0.804 1.373 0.813 Vibration 12 0.869 1.219 0.624 Vibration 13 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.478269D-79 -79.320328 -182.641804 Total V=0 0.247671D+16 15.393875 35.445708 Vib (Bot) 0.200817D-92 -92.697200 -213.443192 Vib (Bot) 1 0.269613D+01 0.430741 0.991818 Vib (Bot) 2 0.138410D+01 0.141166 0.325048 Vib (Bot) 3 0.944703D+00 -0.024705 -0.056884 Vib (Bot) 4 0.877635D+00 -0.056686 -0.130524 Vib (Bot) 5 0.776918D+00 -0.109625 -0.252420 Vib (Bot) 6 0.638170D+00 -0.195063 -0.449150 Vib (Bot) 7 0.606151D+00 -0.217419 -0.500627 Vib (Bot) 8 0.523795D+00 -0.280839 -0.646655 Vib (Bot) 9 0.501141D+00 -0.300040 -0.690869 Vib (Bot) 10 0.398657D+00 -0.399400 -0.919653 Vib (Bot) 11 0.387639D+00 -0.411573 -0.947681 Vib (Bot) 12 0.315893D+00 -0.500460 -1.152351 Vib (Bot) 13 0.283939D+00 -0.546776 -1.258997 Vib (V=0) 0.103993D+03 2.017003 4.644321 Vib (V=0) 1 0.324210D+01 0.510827 1.176222 Vib (V=0) 2 0.197164D+01 0.294828 0.678866 Vib (V=0) 3 0.156886D+01 0.195585 0.450350 Vib (V=0) 4 0.151007D+01 0.178997 0.412157 Vib (V=0) 5 0.142391D+01 0.153481 0.353404 Vib (V=0) 6 0.131072D+01 0.117509 0.270574 Vib (V=0) 7 0.128576D+01 0.109160 0.251350 Vib (V=0) 8 0.122413D+01 0.087827 0.202229 Vib (V=0) 9 0.120791D+01 0.082036 0.188895 Vib (V=0) 10 0.113947D+01 0.056705 0.130567 Vib (V=0) 11 0.113266D+01 0.054101 0.124572 Vib (V=0) 12 0.109143D+01 0.037996 0.087488 Vib (V=0) 13 0.107500D+01 0.031407 0.072318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556608D+08 7.745550 17.834787 Rotational 0.427881D+06 5.631323 12.966600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008533 -0.000010573 0.000013435 2 6 -0.000021051 -0.000005063 -0.000005332 3 6 0.000018406 -0.000013224 0.000001470 4 6 -0.000025836 0.000062309 0.000060551 5 6 -0.000016047 -0.000007681 -0.000038196 6 6 0.000005750 0.000013385 -0.000008807 7 1 0.000004706 0.000001641 0.000005173 8 1 0.000001027 -0.000003679 0.000002555 9 8 0.000006425 0.000000898 0.000000943 10 6 0.000031120 -0.000068324 -0.000030556 11 1 -0.000008108 0.000009153 0.000005710 12 1 -0.000006350 0.000007176 0.000004673 13 1 -0.000000986 0.000010891 0.000006119 14 6 0.000029121 -0.000016862 -0.000006468 15 1 -0.000007360 0.000003961 0.000000863 16 1 -0.000009144 0.000007339 -0.000000614 17 1 -0.000005935 -0.000001463 0.000003806 18 1 -0.000004999 0.000003667 0.000000258 19 1 0.000000066 -0.000000679 -0.000002997 20 1 0.000005385 -0.000002448 -0.000001932 21 1 0.000004913 0.000006165 -0.000004474 22 1 0.000000381 0.000002747 -0.000001762 23 1 0.000007049 0.000000666 -0.000004415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068324 RMS 0.000017229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046148 RMS 0.000006317 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 --- 0.00184 0.00237 0.00285 0.00360 0.00516 Eigenvalues --- 0.01494 0.01928 0.03431 0.03717 0.03883 Eigenvalues --- 0.03950 0.03967 0.04176 0.04411 0.04479 Eigenvalues --- 0.04533 0.04563 0.04696 0.04761 0.05460 Eigenvalues --- 0.05792 0.06367 0.06940 0.07092 0.07512 Eigenvalues --- 0.07800 0.08407 0.08865 0.10227 0.11680 Eigenvalues --- 0.11761 0.12274 0.14023 0.14535 0.14720 Eigenvalues --- 0.15059 0.17005 0.18365 0.19149 0.21037 Eigenvalues --- 0.22881 0.23193 0.25569 0.25981 0.26480 Eigenvalues --- 0.27490 0.29558 0.30481 0.32036 0.32209 Eigenvalues --- 0.32415 0.32647 0.32946 0.33010 0.33162 Eigenvalues --- 0.33213 0.33439 0.33539 0.33597 0.34004 Eigenvalues --- 0.34350 0.34449 0.82367 Angle between quadratic step and forces= 63.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89103 -0.00000 0.00000 -0.00003 -0.00003 2.89100 R2 2.90603 0.00001 0.00000 0.00006 0.00006 2.90609 R3 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 R4 2.06591 -0.00000 0.00000 -0.00002 -0.00002 2.06590 R5 2.89395 0.00001 0.00000 0.00006 0.00006 2.89401 R6 2.06937 -0.00000 0.00000 -0.00002 -0.00002 2.06935 R7 2.06691 -0.00001 0.00000 -0.00003 -0.00003 2.06688 R8 2.93403 0.00000 0.00000 0.00003 0.00003 2.93407 R9 2.07151 -0.00001 0.00000 -0.00002 -0.00002 2.07149 R10 2.06904 -0.00000 0.00000 -0.00001 -0.00001 2.06904 R11 2.91015 0.00003 0.00000 0.00020 0.00020 2.91035 R12 2.92319 -0.00005 0.00000 -0.00030 -0.00030 2.92289 R13 2.89505 0.00001 0.00000 0.00006 0.00006 2.89511 R14 2.87485 -0.00001 0.00000 -0.00006 -0.00006 2.87479 R15 2.28983 0.00000 0.00000 -0.00000 -0.00000 2.28983 R16 2.06063 -0.00000 0.00000 -0.00002 -0.00002 2.06061 R17 2.07213 -0.00000 0.00000 -0.00002 -0.00002 2.07212 R18 2.06582 0.00000 0.00000 0.00002 0.00002 2.06584 R19 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R20 2.06093 0.00000 0.00000 0.00002 0.00002 2.06095 R21 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R22 2.06276 -0.00001 0.00000 -0.00004 -0.00004 2.06272 R23 2.06012 -0.00001 0.00000 -0.00002 -0.00002 2.06010 A1 1.94051 0.00000 0.00000 -0.00002 -0.00002 1.94049 A2 1.90890 -0.00000 0.00000 0.00002 0.00002 1.90892 A3 1.93501 0.00000 0.00000 0.00007 0.00007 1.93508 A4 1.90347 -0.00000 0.00000 -0.00002 -0.00002 1.90345 A5 1.91467 -0.00000 0.00000 -0.00004 -0.00004 1.91464 A6 1.85927 -0.00000 0.00000 -0.00001 -0.00001 1.85926 A7 1.93778 0.00000 0.00000 -0.00002 -0.00002 1.93775 A8 1.91393 0.00000 0.00000 0.00001 0.00001 1.91394 A9 1.92123 -0.00000 0.00000 0.00002 0.00002 1.92125 A10 1.92629 -0.00000 0.00000 -0.00003 -0.00003 1.92626 A11 1.90940 0.00000 0.00000 -0.00001 -0.00001 1.90939 A12 1.85341 0.00000 0.00000 0.00004 0.00004 1.85345 A13 2.00141 -0.00000 0.00000 -0.00001 -0.00001 2.00140 A14 1.89517 -0.00000 0.00000 -0.00002 -0.00002 1.89515 A15 1.92723 0.00000 0.00000 -0.00000 -0.00000 1.92723 A16 1.88756 0.00000 0.00000 0.00002 0.00002 1.88758 A17 1.89215 -0.00000 0.00000 0.00000 0.00000 1.89215 A18 1.85434 -0.00000 0.00000 0.00002 0.00002 1.85435 A19 1.90628 -0.00000 0.00000 -0.00013 -0.00013 1.90615 A20 1.93196 0.00001 0.00000 0.00010 0.00010 1.93206 A21 1.91526 -0.00000 0.00000 -0.00007 -0.00007 1.91519 A22 1.88477 0.00000 0.00000 0.00012 0.00012 1.88489 A23 1.92291 -0.00000 0.00000 -0.00009 -0.00009 1.92282 A24 1.90250 0.00000 0.00000 0.00007 0.00007 1.90257 A25 2.04053 0.00000 0.00000 -0.00001 -0.00001 2.04052 A26 2.12938 -0.00000 0.00000 -0.00003 -0.00003 2.12935 A27 2.11326 0.00000 0.00000 0.00004 0.00004 2.11331 A28 1.95878 -0.00000 0.00000 -0.00008 -0.00008 1.95869 A29 1.95656 0.00000 0.00000 0.00002 0.00002 1.95659 A30 1.90568 -0.00000 0.00000 -0.00004 -0.00004 1.90564 A31 1.88073 -0.00000 0.00000 -0.00001 -0.00001 1.88073 A32 1.88430 0.00000 0.00000 0.00005 0.00005 1.88435 A33 1.87457 0.00000 0.00000 0.00007 0.00007 1.87464 A34 1.91058 0.00001 0.00000 0.00016 0.00016 1.91073 A35 1.93189 0.00001 0.00000 0.00010 0.00010 1.93199 A36 1.97121 0.00001 0.00000 0.00011 0.00011 1.97132 A37 1.88309 -0.00001 0.00000 -0.00009 -0.00009 1.88300 A38 1.87993 -0.00001 0.00000 -0.00015 -0.00015 1.87978 A39 1.88440 -0.00001 0.00000 -0.00014 -0.00014 1.88425 A40 1.91859 -0.00001 0.00000 -0.00008 -0.00008 1.91852 A41 1.94128 -0.00001 0.00000 -0.00005 -0.00005 1.94123 A42 1.94203 -0.00000 0.00000 -0.00002 -0.00002 1.94201 A43 1.89069 0.00001 0.00000 0.00009 0.00009 1.89078 A44 1.89471 0.00000 0.00000 0.00000 0.00000 1.89471 A45 1.87489 0.00001 0.00000 0.00006 0.00006 1.87495 D1 -0.97325 -0.00000 0.00000 -0.00009 -0.00009 -0.97334 D2 1.16004 -0.00000 0.00000 -0.00014 -0.00014 1.15990 D3 -3.09019 0.00000 0.00000 -0.00008 -0.00008 -3.09027 D4 1.12984 -0.00000 0.00000 -0.00011 -0.00011 1.12973 D5 -3.02005 -0.00000 0.00000 -0.00016 -0.00016 -3.02022 D6 -0.98710 0.00000 0.00000 -0.00010 -0.00010 -0.98720 D7 -3.10819 0.00000 0.00000 -0.00007 -0.00007 -3.10826 D8 -0.97490 -0.00000 0.00000 -0.00012 -0.00012 -0.97502 D9 1.05806 0.00000 0.00000 -0.00006 -0.00006 1.05800 D10 0.91532 0.00000 0.00000 0.00016 0.00016 0.91548 D11 3.03484 -0.00000 0.00000 0.00011 0.00011 3.03495 D12 -1.17328 0.00000 0.00000 0.00018 0.00018 -1.17310 D13 -1.19097 0.00000 0.00000 0.00016 0.00016 -1.19081 D14 0.92855 -0.00000 0.00000 0.00011 0.00011 0.92866 D15 3.00362 -0.00000 0.00000 0.00018 0.00018 3.00380 D16 3.06199 0.00000 0.00000 0.00020 0.00020 3.06219 D17 -1.10168 0.00000 0.00000 0.00015 0.00015 -1.10153 D18 0.97339 0.00000 0.00000 0.00022 0.00022 0.97361 D19 0.97217 0.00000 0.00000 0.00011 0.00011 0.97227 D20 -1.14093 0.00000 0.00000 0.00010 0.00010 -1.14083 D21 3.11570 0.00000 0.00000 0.00010 0.00010 3.11580 D22 -1.15392 0.00000 0.00000 0.00013 0.00013 -1.15380 D23 3.01616 0.00000 0.00000 0.00013 0.00013 3.01629 D24 0.98961 0.00000 0.00000 0.00012 0.00012 0.98973 D25 3.09604 0.00000 0.00000 0.00011 0.00011 3.09614 D26 0.98294 -0.00000 0.00000 0.00011 0.00011 0.98305 D27 -1.04361 0.00000 0.00000 0.00010 0.00010 -1.04352 D28 -0.85443 -0.00000 0.00000 -0.00012 -0.00012 -0.85455 D29 1.21855 0.00000 0.00000 0.00000 0.00000 1.21855 D30 -2.96405 0.00000 0.00000 0.00011 0.00011 -2.96394 D31 1.26284 -0.00000 0.00000 -0.00014 -0.00014 1.26270 D32 -2.94737 0.00000 0.00000 -0.00002 -0.00002 -2.94739 D33 -0.84679 0.00000 0.00000 0.00009 0.00009 -0.84669 D34 -3.01676 -0.00000 0.00000 -0.00011 -0.00011 -3.01687 D35 -0.94378 0.00000 0.00000 0.00001 0.00001 -0.94377 D36 1.15681 0.00000 0.00000 0.00012 0.00012 1.15693 D37 0.80406 0.00000 0.00000 0.00023 0.00023 0.80428 D38 -2.34194 0.00000 0.00000 0.00034 0.00034 -2.34161 D39 -1.29807 -0.00000 0.00000 0.00011 0.00011 -1.29796 D40 1.83911 -0.00000 0.00000 0.00022 0.00022 1.83934 D41 2.90901 -0.00000 0.00000 0.00001 0.00001 2.90901 D42 -0.23699 -0.00000 0.00000 0.00011 0.00011 -0.23688 D43 1.08541 -0.00000 0.00000 -0.00019 -0.00019 1.08523 D44 -3.12423 0.00000 0.00000 -0.00014 -0.00014 -3.12437 D45 -1.00901 -0.00000 0.00000 -0.00018 -0.00018 -1.00918 D46 -3.11181 -0.00000 0.00000 -0.00022 -0.00022 -3.11203 D47 -1.03827 0.00000 0.00000 -0.00017 -0.00017 -1.03844 D48 1.07696 -0.00000 0.00000 -0.00021 -0.00021 1.07675 D49 -1.02277 -0.00000 0.00000 -0.00022 -0.00022 -1.02298 D50 1.05077 0.00000 0.00000 -0.00016 -0.00016 1.05061 D51 -3.11719 -0.00000 0.00000 -0.00021 -0.00021 -3.11739 D52 -1.02920 -0.00000 0.00000 -0.00009 -0.00009 -1.02929 D53 1.06479 -0.00000 0.00000 -0.00005 -0.00005 1.06474 D54 -3.12871 -0.00000 0.00000 -0.00002 -0.00002 -3.12874 D55 -3.12875 0.00000 0.00000 0.00018 0.00018 -3.12858 D56 -1.03476 0.00000 0.00000 0.00021 0.00021 -1.03455 D57 1.05492 0.00000 0.00000 0.00024 0.00024 1.05516 D58 1.08918 0.00000 0.00000 0.00004 0.00004 1.08922 D59 -3.10001 0.00000 0.00000 0.00008 0.00008 -3.09993 D60 -1.01033 0.00000 0.00000 0.00010 0.00010 -1.01023 D61 -0.86041 0.00000 0.00000 -0.00025 -0.00025 -0.86066 D62 -3.02283 -0.00000 0.00000 -0.00022 -0.00022 -3.02304 D63 1.24062 -0.00000 0.00000 -0.00031 -0.00031 1.24031 D64 2.28555 0.00000 0.00000 -0.00035 -0.00035 2.28519 D65 0.12313 -0.00000 0.00000 -0.00032 -0.00032 0.12281 D66 -1.89661 -0.00000 0.00000 -0.00042 -0.00042 -1.89703 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.404428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5378 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5526 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.54 -DE/DX = 0.0 ! ! R12 R(4,10) 1.5469 -DE/DX = 0.0 ! ! R13 R(4,14) 1.532 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5213 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2117 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0965 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0932 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0906 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0916 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.183 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.3718 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.868 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.0608 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.7027 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.5283 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0263 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.6602 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.0784 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.3685 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.4004 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.1927 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6724 -DE/DX = 0.0 ! ! A14 A(2,3,18) 108.5851 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.4224 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.1493 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.4123 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.2456 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.222 -DE/DX = 0.0 ! ! A20 A(3,4,10) 110.6932 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.7362 -DE/DX = 0.0 ! ! A22 A(5,4,10) 107.9896 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.1746 -DE/DX = 0.0 ! ! A24 A(10,4,14) 109.005 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.9138 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.0046 -DE/DX = 0.0 ! ! A27 A(6,5,9) 121.0811 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.2298 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.1028 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.1875 -DE/DX = 0.0 ! ! A31 A(5,6,7) 107.7581 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.9623 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.4051 -DE/DX = 0.0 ! ! A34 A(4,10,11) 109.4679 -DE/DX = 0.0 ! ! A35 A(4,10,12) 110.6891 -DE/DX = 0.0 ! ! A36 A(4,10,13) 112.9422 -DE/DX = 0.0 ! ! A37 A(11,10,12) 107.893 -DE/DX = 0.0 ! ! A38 A(11,10,13) 107.7119 -DE/DX = 0.0 ! ! A39 A(12,10,13) 107.968 -DE/DX = 0.0 ! ! A40 A(4,14,15) 109.9272 -DE/DX = 0.0 ! ! A41 A(4,14,16) 111.2272 -DE/DX = 0.0 ! ! A42 A(4,14,17) 111.2704 -DE/DX = 0.0 ! ! A43 A(15,14,16) 108.3286 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.5587 -DE/DX = 0.0 ! ! A45 A(16,14,17) 107.4231 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.7632 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 66.4654 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.0548 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 64.7351 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -173.0363 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.5565 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -178.086 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.8575 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.6224 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.4441 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 173.8838 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.2239 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.2376 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 53.2021 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 172.0945 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 175.4389 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -63.1214 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.7709 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.701 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -65.3705 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 178.5165 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.115 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.8135 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.7005 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.3898 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 56.3183 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -59.7947 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -48.9553 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 69.8175 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -169.8277 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 72.3552 -DE/DX = 0.0 ! ! D32 D(18,3,4,10) -168.8719 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) -48.5172 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -172.8474 -DE/DX = 0.0 ! ! D35 D(19,3,4,10) -54.0745 -DE/DX = 0.0 ! ! D36 D(19,3,4,14) 66.2802 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 46.0691 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -134.1834 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) -74.374 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 105.3735 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 166.6739 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -13.5786 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 62.1896 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) -179.0053 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -57.8118 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -178.2934 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) -59.4884 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) 61.7051 -DE/DX = 0.0 ! ! D49 D(14,4,10,11) -58.6003 -DE/DX = 0.0 ! ! D50 D(14,4,10,12) 60.2048 -DE/DX = 0.0 ! ! D51 D(14,4,10,13) -178.6017 -DE/DX = 0.0 ! ! D52 D(3,4,14,15) -58.969 -DE/DX = 0.0 ! ! D53 D(3,4,14,16) 61.0082 -DE/DX = 0.0 ! ! D54 D(3,4,14,17) -179.2621 -DE/DX = 0.0 ! ! D55 D(5,4,14,15) -179.2644 -DE/DX = 0.0 ! ! D56 D(5,4,14,16) -59.2872 -DE/DX = 0.0 ! ! D57 D(5,4,14,17) 60.4424 -DE/DX = 0.0 ! ! D58 D(10,4,14,15) 62.4055 -DE/DX = 0.0 ! ! D59 D(10,4,14,16) -177.6174 -DE/DX = 0.0 ! ! D60 D(10,4,14,17) -57.8877 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -49.298 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -173.1953 -DE/DX = 0.0 ! ! D63 D(4,5,6,8) 71.0824 -DE/DX = 0.0 ! ! D64 D(9,5,6,1) 130.9521 -DE/DX = 0.0 ! ! D65 D(9,5,6,7) 7.0547 -DE/DX = 0.0 ! ! D66 D(9,5,6,8) -108.6675 -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 0.123975D+01 0.315113D+01 0.105110D+02 x -0.979673D+00 -0.249008D+01 -0.830601D+01 y -0.181687D+00 -0.461803D+00 -0.154041D+01 z 0.737709D+00 0.187507D+01 0.625455D+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 0.947587D+02 0.140418D+02 0.156236D+02 aniso 0.158436D+02 0.234777D+01 0.261225D+01 xx 0.100739D+03 0.149279D+02 0.166096D+02 yx 0.528218D+01 0.782738D+00 0.870913D+00 yy 0.866356D+02 0.128381D+02 0.142843D+02 zx 0.158813D+01 0.235336D+00 0.261847D+00 zy -0.284170D+00 -0.421097D-01 -0.468533D-01 zz 0.969017D+02 0.143594D+02 0.159769D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00497825 0.02502750 0.02118745 6 2.29501394 0.40724217 1.73056967 6 4.74749214 0.37238662 0.19464180 6 4.84552195 2.31658656 -2.00058869 6 2.39982589 2.11899157 -3.56536249 6 -0.07379852 2.00493588 -2.10490055 1 -1.58543144 1.63889363 -3.45662890 1 -0.41721015 3.87564483 -1.28255488 8 2.42471970 2.06459648 -5.85441138 6 5.03345833 5.04159069 -0.95939493 1 6.78640202 5.24921914 0.11376771 1 5.06896333 6.41132144 -2.50321306 1 3.47077571 5.53336900 0.29104613 6 7.14733515 1.78601818 -3.67434937 1 8.87711759 1.90397180 -2.55082624 1 7.04436978 -0.09664573 -4.51097811 1 7.27577432 3.14178376 -5.22014905 1 4.99667585 -1.52077893 -0.60847917 1 6.37658995 0.69686282 1.42821370 1 2.11182407 2.19614753 2.75455201 1 2.36448945 -1.07562979 3.16875139 1 0.06991079 -1.86633331 -0.81827876 1 -1.75643053 0.11445128 1.11316697 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123975D+01 0.315113D+01 0.105110D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123975D+01 0.315113D+01 0.105110D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.947587D+02 0.140418D+02 0.156236D+02 aniso 0.158436D+02 0.234777D+01 0.261225D+01 xx 0.993616D+02 0.147239D+02 0.163825D+02 yx 0.359664D+01 0.532967D+00 0.593006D+00 yy 0.860578D+02 0.127524D+02 0.141890D+02 zx -0.249369D+01 -0.369527D+00 -0.411154D+00 zy -0.277051D+01 -0.410547D+00 -0.456795D+00 zz 0.988566D+02 0.146490D+02 0.162993D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H14O 2,2-dimethylcyclohexanone\\0,1\C,-0.0114244674,0. 0116138,0.0065307952\C,-0.0002927087,-0.0097827782,1.5362064985\C,1.43 30401748,-0.0030912005,2.0754038238\C,2.3078779131,1.1783592602,1.5759 27992\C,2.1822646707,1.290520294,0.0451765528\C,0.77940097,1.212754286 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Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 1 hours 9 minutes 11.4 seconds. Elapsed time: 0 days 1 hours 9 minutes 24.5 seconds. File lengths (MBytes): RWF= 203 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 09:12:59 2025.