Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240061/Gau-183898.inp" -scrdir="/scratch/webmo-1704971/240061/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 183900. 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 7-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ------------------------------- #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; ------------------------ C8H10O anti-bredt olefin ------------------------ 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 C 6 B6 1 A5 2 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 5 B10 6 A9 1 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54969 B2 1.59035 B3 1.59081 B4 1.55015 B5 1.53713 B6 1.343 B7 1.56614 B8 1.21065 B9 1.10234 B10 1.11574 B11 1.11548 B12 1.11989 B13 1.12406 B14 1.11297 B15 1.12397 B16 1.1198 B17 1.11565 B18 1.11546 A1 108.67735 A2 125.69875 A3 108.68324 A4 109.36321 A5 108.83314 A6 88.20907 A7 119.05187 A8 124.27456 A9 108.36738 A10 112.21731 A11 110.85335 A12 110.14345 A13 75.17099 A14 110.1198 A15 110.91085 A16 109.80335 A17 111.54243 D1 13.63032 D2 -13.66634 D3 31.48964 D4 37.70806 D5 72.90994 D6 117.02989 D7 179.73077 D8 -162.67784 D9 -46.73023 D10 91.6526 D11 -158.63558 D12 -72.62374 D13 158.67294 D14 -91.57345 D15 150.30452 D16 -93.26518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5497 estimate D2E/DX2 ! ! R2 R(1,6) 1.5371 estimate D2E/DX2 ! ! R3 R(1,18) 1.1156 estimate D2E/DX2 ! ! R4 R(1,19) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.5903 estimate D2E/DX2 ! ! R6 R(2,16) 1.124 estimate D2E/DX2 ! ! R7 R(2,17) 1.1198 estimate D2E/DX2 ! ! R8 R(3,4) 1.5908 estimate D2E/DX2 ! ! R9 R(3,8) 1.5661 estimate D2E/DX2 ! ! R10 R(3,15) 1.113 estimate D2E/DX2 ! ! R11 R(4,5) 1.5502 estimate D2E/DX2 ! ! R12 R(4,13) 1.1199 estimate D2E/DX2 ! ! R13 R(4,14) 1.1241 estimate D2E/DX2 ! ! R14 R(5,6) 1.5372 estimate D2E/DX2 ! ! R15 R(5,11) 1.1157 estimate D2E/DX2 ! ! R16 R(5,12) 1.1155 estimate D2E/DX2 ! ! R17 R(6,7) 1.343 estimate D2E/DX2 ! ! R18 R(7,8) 1.3572 estimate D2E/DX2 ! ! R19 R(7,10) 1.1023 estimate D2E/DX2 ! ! R20 R(8,9) 1.2107 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.3632 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.8034 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.5424 estimate D2E/DX2 ! ! A4 A(6,1,18) 108.3909 estimate D2E/DX2 ! ! A5 A(6,1,19) 112.2413 estimate D2E/DX2 ! ! A6 A(18,1,19) 105.3747 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6773 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.1198 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.9109 estimate D2E/DX2 ! ! A10 A(3,2,16) 115.3054 estimate D2E/DX2 ! ! A11 A(3,2,17) 111.6227 estimate D2E/DX2 ! ! A12 A(16,2,17) 100.0016 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.6987 estimate D2E/DX2 ! ! A14 A(2,3,8) 88.2672 estimate D2E/DX2 ! ! A15 A(2,3,15) 75.1976 estimate D2E/DX2 ! ! A16 A(4,3,8) 88.2091 estimate D2E/DX2 ! ! A17 A(4,3,15) 75.171 estimate D2E/DX2 ! ! A18 A(8,3,15) 142.0559 estimate D2E/DX2 ! ! A19 A(3,4,5) 108.6832 estimate D2E/DX2 ! ! A20 A(3,4,13) 111.6534 estimate D2E/DX2 ! ! A21 A(3,4,14) 115.3179 estimate D2E/DX2 ! ! A22 A(5,4,13) 110.8534 estimate D2E/DX2 ! ! A23 A(5,4,14) 110.1434 estimate D2E/DX2 ! ! A24 A(13,4,14) 99.9813 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.3524 estimate D2E/DX2 ! ! A26 A(4,5,11) 109.817 estimate D2E/DX2 ! ! A27 A(4,5,12) 111.578 estimate D2E/DX2 ! ! A28 A(6,5,11) 108.3674 estimate D2E/DX2 ! ! A29 A(6,5,12) 112.2173 estimate D2E/DX2 ! ! A30 A(11,5,12) 105.3835 estimate D2E/DX2 ! ! A31 A(1,6,5) 103.3515 estimate D2E/DX2 ! ! A32 A(1,6,7) 108.8331 estimate D2E/DX2 ! ! A33 A(5,6,7) 108.6964 estimate D2E/DX2 ! ! A34 A(6,7,8) 114.7142 estimate D2E/DX2 ! ! A35 A(6,7,10) 121.0109 estimate D2E/DX2 ! ! A36 A(8,7,10) 124.2746 estimate D2E/DX2 ! ! A37 A(3,8,7) 119.4085 estimate D2E/DX2 ! ! A38 A(3,8,9) 119.0519 estimate D2E/DX2 ! ! A39 A(7,8,9) 121.5396 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 31.4896 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 158.6729 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -91.5734 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 150.3045 estimate D2E/DX2 ! ! D5 D(18,1,2,16) -82.5122 estimate D2E/DX2 ! ! D6 D(18,1,2,17) 27.2414 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -93.2652 estimate D2E/DX2 ! ! D8 D(19,1,2,16) 33.9181 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 143.6717 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -77.6989 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 37.7081 estimate D2E/DX2 ! ! D12 D(18,1,6,5) 162.613 estimate D2E/DX2 ! ! D13 D(18,1,6,7) -81.98 estimate D2E/DX2 ! ! D14 D(19,1,6,5) 46.6481 estimate D2E/DX2 ! ! D15 D(19,1,6,7) 162.0551 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 13.6303 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -72.9162 estimate D2E/DX2 ! ! D18 D(1,2,3,15) 72.576 estimate D2E/DX2 ! ! D19 D(16,2,3,4) -110.5277 estimate D2E/DX2 ! ! D20 D(16,2,3,8) 162.9257 estimate D2E/DX2 ! ! D21 D(16,2,3,15) -51.582 estimate D2E/DX2 ! ! D22 D(17,2,3,4) 136.2643 estimate D2E/DX2 ! ! D23 D(17,2,3,8) 49.7178 estimate D2E/DX2 ! ! D24 D(17,2,3,15) -164.79 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -13.6663 estimate D2E/DX2 ! ! D26 D(2,3,4,13) -136.252 estimate D2E/DX2 ! ! D27 D(2,3,4,14) 110.5369 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 72.9099 estimate D2E/DX2 ! ! D29 D(8,3,4,13) -49.6758 estimate D2E/DX2 ! ! D30 D(8,3,4,14) -162.8868 estimate D2E/DX2 ! ! D31 D(15,3,4,5) -72.6237 estimate D2E/DX2 ! ! D32 D(15,3,4,13) 164.7905 estimate D2E/DX2 ! ! D33 D(15,3,4,14) 51.5795 estimate D2E/DX2 ! ! D34 D(2,3,8,7) 62.9193 estimate D2E/DX2 ! ! D35 D(2,3,8,9) -117.1656 estimate D2E/DX2 ! ! D36 D(4,3,8,7) -62.8852 estimate D2E/DX2 ! ! D37 D(4,3,8,9) 117.0299 estimate D2E/DX2 ! ! D38 D(15,3,8,7) -0.0488 estimate D2E/DX2 ! ! D39 D(15,3,8,9) 179.8663 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -31.4155 estimate D2E/DX2 ! ! D41 D(3,4,5,11) -150.2034 estimate D2E/DX2 ! ! D42 D(3,4,5,12) 93.3257 estimate D2E/DX2 ! ! D43 D(13,4,5,6) 91.6526 estimate D2E/DX2 ! ! D44 D(13,4,5,11) -27.1353 estimate D2E/DX2 ! ! D45 D(13,4,5,12) -143.6062 estimate D2E/DX2 ! ! D46 D(14,4,5,6) -158.6356 estimate D2E/DX2 ! ! D47 D(14,4,5,11) 82.5765 estimate D2E/DX2 ! ! D48 D(14,4,5,12) -33.8944 estimate D2E/DX2 ! ! D49 D(4,5,6,1) 77.6378 estimate D2E/DX2 ! ! D50 D(4,5,6,7) -37.8668 estimate D2E/DX2 ! ! D51 D(11,5,6,1) -162.6778 estimate D2E/DX2 ! ! D52 D(11,5,6,7) 81.8176 estimate D2E/DX2 ! ! D53 D(12,5,6,1) -46.7302 estimate D2E/DX2 ! ! D54 D(12,5,6,7) -162.2348 estimate D2E/DX2 ! ! D55 D(1,6,7,8) -55.8397 estimate D2E/DX2 ! ! D56 D(1,6,7,10) 124.3454 estimate D2E/DX2 ! ! D57 D(5,6,7,8) 56.0612 estimate D2E/DX2 ! ! D58 D(5,6,7,10) -123.7537 estimate D2E/DX2 ! ! D59 D(6,7,8,3) -0.0772 estimate D2E/DX2 ! ! D60 D(6,7,8,9) -179.9901 estimate D2E/DX2 ! ! D61 D(10,7,8,3) 179.7308 estimate D2E/DX2 ! ! D62 D(10,7,8,9) -0.1821 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= 114 maximum allowed number of steps= 114. 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 1.549691 3 6 0 1.506595 0.000000 2.058982 4 6 0 2.788049 0.304443 1.166860 5 6 0 2.375616 0.258509 -0.326716 6 6 0 1.236624 -0.757497 -0.509645 7 6 0 1.463625 -1.808267 0.295348 8 6 0 1.609001 -1.496347 1.608161 9 8 0 1.818129 -2.348621 2.442173 10 1 0 1.524715 -2.831529 -0.110061 11 1 0 3.242179 -0.069059 -0.948516 12 1 0 2.103316 1.270661 -0.708431 13 1 0 3.617151 -0.419342 1.373931 14 1 0 3.312956 1.272140 1.393911 15 1 0 1.340404 1.026663 1.662682 16 1 0 -0.637838 0.840830 1.936320 17 1 0 -0.570683 -0.876661 1.949365 18 1 0 -0.911817 -0.519996 -0.377974 19 1 0 -0.059095 1.035852 -0.409584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549691 0.000000 3 C 2.551320 1.590347 0.000000 4 C 3.037675 2.830630 1.590815 0.000000 5 C 2.411871 3.038302 2.552171 1.550155 0.000000 6 C 1.537134 2.518711 2.691566 2.518989 1.537216 7 C 2.345049 2.642991 2.526277 2.641435 2.343129 8 C 2.722888 2.198035 1.566136 2.197213 2.722308 9 O 3.845234 3.101312 2.399981 3.099342 3.843782 10 H 3.217829 3.618990 3.566880 3.613982 3.212367 11 H 3.378784 4.093597 3.473048 2.195576 1.115737 12 H 2.557419 3.337309 3.103100 2.217916 1.115485 13 H 3.891955 3.645616 2.258227 1.119890 2.212033 14 H 3.812742 3.552222 2.307292 1.124062 2.206039 15 H 2.369648 1.692184 1.112973 1.692075 2.370533 16 H 2.205259 1.123973 2.306650 3.551969 3.813310 17 H 2.212292 1.119800 2.257351 3.645326 3.892278 18 H 1.115648 2.194926 3.472444 4.093315 3.378745 19 H 1.115456 2.217035 3.101321 3.335621 2.557137 6 7 8 9 10 6 C 0.000000 7 C 1.343004 0.000000 8 C 2.273690 1.357168 0.000000 9 O 3.403389 2.241989 1.210654 0.000000 10 H 2.131730 1.102340 2.177637 2.614038 0.000000 11 H 2.165365 2.781240 3.352763 4.326788 3.359156 12 H 2.214519 3.300996 3.642428 4.806958 4.185784 13 H 3.054359 2.780310 2.290735 2.846004 3.521245 14 H 3.471902 3.757096 3.257896 4.055030 4.722270 15 H 2.813006 3.149859 2.537853 3.496908 4.249968 16 H 3.471456 3.758543 3.258585 4.057124 4.727635 17 H 3.054061 2.782457 2.291606 2.848851 3.528943 18 H 2.165536 2.784911 3.354477 4.330093 3.369221 19 H 2.214724 3.302214 3.642235 4.807406 4.189846 11 12 13 14 15 11 H 0.000000 12 H 1.774683 0.000000 13 H 2.378458 3.079616 0.000000 14 H 2.700146 2.425504 1.718734 0.000000 15 H 3.411116 2.502748 2.712542 2.005856 0.000000 16 H 4.919829 3.833196 4.473170 4.011111 2.005705 17 H 4.856733 4.338795 4.251849 4.473089 2.712394 18 H 4.217173 3.522313 4.857042 4.919353 3.410122 19 H 3.522739 2.195556 4.337430 3.831339 2.500594 16 17 18 19 16 H 0.000000 17 H 1.718852 0.000000 18 H 2.698679 2.379094 0.000000 19 H 2.424097 3.079621 1.774486 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.296650 1.203118 0.244030 2 6 0 -0.208383 1.417602 -0.838196 3 6 0 0.411144 0.004747 -1.224499 4 6 0 -0.202785 -1.413013 -0.845367 5 6 0 -1.291623 -1.208742 0.238923 6 6 0 -0.916630 -0.003825 1.116755 7 6 0 0.413570 -0.003363 1.301765 8 6 0 1.145415 0.001794 0.158838 9 8 0 2.355848 0.002609 0.181927 10 1 0 0.845937 -0.010023 2.315751 11 1 0 -1.351506 -2.112907 0.889898 12 1 0 -2.305790 -1.101883 -0.213131 13 1 0 0.586437 -2.123137 -0.488990 14 1 0 -0.620184 -2.002040 -1.706958 15 1 0 -0.604838 0.003561 -1.678908 16 1 0 -0.628241 2.009050 -1.696814 17 1 0 0.578325 2.128691 -0.478479 18 1 0 -1.361577 2.104246 0.898572 19 1 0 -2.309691 1.093667 -0.209855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5242007 1.9054892 1.7536856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 462.9733041870 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 5.80D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 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. EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -385.803715161 A.U. after 25 cycles NFock= 25 Conv=0.58D-08 -V/T= 2.0031 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08999 -10.25875 -10.24584 -10.24457 -10.21156 Alpha occ. eigenvalues -- -10.20653 -10.19923 -10.19471 -10.15658 -1.03710 Alpha occ. eigenvalues -- -0.91698 -0.80366 -0.79200 -0.74061 -0.64652 Alpha occ. eigenvalues -- -0.62260 -0.59384 -0.56091 -0.50161 -0.49688 Alpha occ. eigenvalues -- -0.46519 -0.44657 -0.43683 -0.42262 -0.41418 Alpha occ. eigenvalues -- -0.41258 -0.39464 -0.35989 -0.34096 -0.33897 Alpha occ. eigenvalues -- -0.26387 -0.21572 -0.18980 Alpha virt. eigenvalues -- -0.14412 -0.06167 -0.00299 0.00822 0.01169 Alpha virt. eigenvalues -- 0.01738 0.02184 0.02856 0.03746 0.04985 Alpha virt. eigenvalues -- 0.06003 0.06149 0.06483 0.08273 0.08779 Alpha virt. eigenvalues -- 0.09851 0.09960 0.10434 0.10464 0.12175 Alpha virt. eigenvalues -- 0.13357 0.13706 0.13770 0.14328 0.14716 Alpha virt. eigenvalues -- 0.15089 0.15614 0.15888 0.16249 0.16417 Alpha virt. eigenvalues -- 0.17247 0.17747 0.17997 0.19328 0.19593 Alpha virt. eigenvalues -- 0.20733 0.21016 0.22051 0.22569 0.23398 Alpha virt. eigenvalues -- 0.23559 0.24158 0.24413 0.25766 0.27347 Alpha virt. eigenvalues -- 0.28820 0.28927 0.29536 0.30587 0.30945 Alpha virt. eigenvalues -- 0.32844 0.33250 0.34651 0.36449 0.38669 Alpha virt. eigenvalues -- 0.41557 0.42316 0.42828 0.42917 0.44258 Alpha virt. eigenvalues -- 0.44436 0.45700 0.47293 0.47734 0.48988 Alpha virt. eigenvalues -- 0.49378 0.50770 0.51975 0.53382 0.54508 Alpha virt. eigenvalues -- 0.56670 0.57394 0.59457 0.59542 0.60172 Alpha virt. eigenvalues -- 0.61881 0.62952 0.63397 0.63434 0.64233 Alpha virt. eigenvalues -- 0.65365 0.66152 0.67408 0.68034 0.68376 Alpha virt. eigenvalues -- 0.69508 0.69789 0.70328 0.71266 0.72199 Alpha virt. eigenvalues -- 0.73656 0.75398 0.77760 0.81339 0.82022 Alpha virt. eigenvalues -- 0.82791 0.85633 0.85920 0.92064 0.92729 Alpha virt. eigenvalues -- 0.94392 0.94839 1.00303 1.02577 1.03322 Alpha virt. eigenvalues -- 1.05587 1.07099 1.10142 1.12448 1.13615 Alpha virt. eigenvalues -- 1.14093 1.16265 1.18620 1.19561 1.19724 Alpha virt. eigenvalues -- 1.21310 1.21582 1.22243 1.24946 1.26300 Alpha virt. eigenvalues -- 1.28932 1.29086 1.30320 1.32904 1.33838 Alpha virt. eigenvalues -- 1.34111 1.37445 1.39325 1.40995 1.41279 Alpha virt. eigenvalues -- 1.42043 1.43130 1.46147 1.46340 1.50812 Alpha virt. eigenvalues -- 1.53926 1.54525 1.55245 1.61660 1.61923 Alpha virt. eigenvalues -- 1.64022 1.65628 1.69522 1.71376 1.72727 Alpha virt. eigenvalues -- 1.74395 1.82494 1.84203 1.84625 1.85726 Alpha virt. eigenvalues -- 1.89865 1.92748 1.93946 1.95002 1.96931 Alpha virt. eigenvalues -- 1.98814 1.99706 2.06570 2.07963 2.11074 Alpha virt. eigenvalues -- 2.13365 2.17498 2.18840 2.23998 2.28499 Alpha virt. eigenvalues -- 2.30535 2.31396 2.33389 2.33459 2.37798 Alpha virt. eigenvalues -- 2.38134 2.43158 2.45080 2.47135 2.49040 Alpha virt. eigenvalues -- 2.57793 2.59755 2.63252 2.68623 2.70301 Alpha virt. eigenvalues -- 2.75470 2.77128 2.79071 2.79654 2.82140 Alpha virt. eigenvalues -- 2.83351 2.83749 2.85123 2.88043 2.91571 Alpha virt. eigenvalues -- 2.93072 2.96104 2.97889 3.08766 3.09594 Alpha virt. eigenvalues -- 3.15741 3.17521 3.18730 3.19955 3.23667 Alpha virt. eigenvalues -- 3.26233 3.27250 3.29325 3.33679 3.39379 Alpha virt. eigenvalues -- 3.40145 3.42144 3.43283 3.45419 3.46386 Alpha virt. eigenvalues -- 3.47818 3.49738 3.50084 3.52399 3.52534 Alpha virt. eigenvalues -- 3.54896 3.55978 3.60023 3.60715 3.61552 Alpha virt. eigenvalues -- 3.63402 3.64699 3.65920 3.68172 3.68555 Alpha virt. eigenvalues -- 3.71365 3.72792 3.74986 3.76292 3.82270 Alpha virt. eigenvalues -- 3.82623 3.83251 3.87073 3.87139 3.88656 Alpha virt. eigenvalues -- 3.98173 4.00311 4.01683 4.08081 4.11179 Alpha virt. eigenvalues -- 4.12654 4.15944 4.22950 4.23223 4.26094 Alpha virt. eigenvalues -- 4.29022 4.30522 4.33069 4.37395 4.49950 Alpha virt. eigenvalues -- 4.52219 4.62681 4.98789 5.19677 5.39473 Alpha virt. eigenvalues -- 6.10463 6.85297 6.89420 7.12594 7.28714 Alpha virt. eigenvalues -- 7.32198 23.79518 23.82693 23.92008 23.93090 Alpha virt. eigenvalues -- 23.99354 23.99601 24.20650 24.37216 50.09448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.730954 -0.287813 0.144854 -0.245578 0.026814 -0.131571 2 C -0.287813 6.051714 -0.028823 0.355832 -0.188629 0.134569 3 C 0.144854 -0.028823 6.421890 -0.115274 0.124547 0.031175 4 C -0.245578 0.355832 -0.115274 6.237441 -0.337285 0.250356 5 C 0.026814 -0.188629 0.124547 -0.337285 5.654491 -0.091688 6 C -0.131571 0.134569 0.031175 0.250356 -0.091688 6.099143 7 C 0.080358 -0.000129 -0.261753 -0.085773 0.131826 -0.109634 8 C 0.116934 -0.472776 -0.103125 -0.459382 0.101826 -0.003195 9 O 0.000175 -0.022878 -0.027279 -0.012953 -0.002182 -0.030578 10 H -0.004654 -0.004371 0.022420 -0.012856 -0.005370 -0.063062 11 H 0.031362 -0.013039 0.004380 -0.053709 0.419776 -0.065672 12 H 0.012693 0.003196 0.008942 -0.117497 0.535953 -0.164816 13 H 0.009064 0.010320 -0.102694 0.489528 -0.042825 -0.052877 14 H 0.000191 -0.003427 -0.042478 0.379705 -0.036679 0.027125 15 H 0.026567 0.027630 0.021152 0.036555 0.021721 -0.085764 16 H -0.059050 0.404533 -0.045309 -0.001272 0.000920 0.036987 17 H -0.043605 0.488649 -0.092731 0.006653 0.012705 -0.060771 18 H 0.408701 -0.016938 0.003902 -0.016130 0.030500 -0.048782 19 H 0.512057 -0.088079 -0.010382 0.015260 -0.009531 -0.118172 7 8 9 10 11 12 1 C 0.080358 0.116934 0.000175 -0.004654 0.031362 0.012693 2 C -0.000129 -0.472776 -0.022878 -0.004371 -0.013039 0.003196 3 C -0.261753 -0.103125 -0.027279 0.022420 0.004380 0.008942 4 C -0.085773 -0.459382 -0.012953 -0.012856 -0.053709 -0.117497 5 C 0.131826 0.101826 -0.002182 -0.005370 0.419776 0.535953 6 C -0.109634 -0.003195 -0.030578 -0.063062 -0.065672 -0.164816 7 C 6.101626 0.168510 -0.258605 0.457567 0.028750 0.032258 8 C 0.168510 5.944015 0.509941 -0.052605 -0.003974 0.010668 9 O -0.258605 0.509941 8.221216 -0.004274 -0.000487 -0.000235 10 H 0.457567 -0.052605 -0.004274 0.546780 0.000656 0.000040 11 H 0.028750 -0.003974 -0.000487 0.000656 0.566628 -0.032902 12 H 0.032258 0.010668 -0.000235 0.000040 -0.032902 0.598635 13 H 0.032008 -0.012971 0.008813 -0.000851 -0.010304 0.006268 14 H -0.011989 0.038107 -0.001887 0.000089 0.002580 -0.008253 15 H 0.064777 0.037742 0.010490 -0.000572 0.000727 0.000331 16 H -0.019221 0.038671 -0.000703 0.000006 0.000027 -0.000476 17 H 0.031271 -0.021883 0.010805 -0.000421 0.000125 0.000022 18 H -0.008334 -0.004055 0.000743 0.000423 -0.000533 0.001721 19 H 0.027236 0.012744 -0.000178 -0.000364 0.000733 -0.000760 13 14 15 16 17 18 1 C 0.009064 0.000191 0.026567 -0.059050 -0.043605 0.408701 2 C 0.010320 -0.003427 0.027630 0.404533 0.488649 -0.016938 3 C -0.102694 -0.042478 0.021152 -0.045309 -0.092731 0.003902 4 C 0.489528 0.379705 0.036555 -0.001272 0.006653 -0.016130 5 C -0.042825 -0.036679 0.021721 0.000920 0.012705 0.030500 6 C -0.052877 0.027125 -0.085764 0.036987 -0.060771 -0.048782 7 C 0.032008 -0.011989 0.064777 -0.019221 0.031271 -0.008334 8 C -0.012971 0.038107 0.037742 0.038671 -0.021883 -0.004055 9 O 0.008813 -0.001887 0.010490 -0.000703 0.010805 0.000743 10 H -0.000851 0.000089 -0.000572 0.000006 -0.000421 0.000423 11 H -0.010304 0.002580 0.000727 0.000027 0.000125 -0.000533 12 H 0.006268 -0.008253 0.000331 -0.000476 0.000022 0.001721 13 H 0.541361 -0.047557 0.013076 -0.000279 0.000438 0.000093 14 H -0.047557 0.579102 -0.020194 0.000375 -0.000214 0.000072 15 H 0.013076 -0.020194 0.588532 -0.018495 0.012336 0.000909 16 H -0.000279 0.000375 -0.018495 0.566332 -0.046125 0.000646 17 H 0.000438 -0.000214 0.012336 -0.046125 0.544911 -0.008441 18 H 0.000093 0.000072 0.000909 0.000646 -0.008441 0.563637 19 H -0.000048 -0.000768 0.002654 -0.011809 0.006292 -0.045144 19 1 C 0.512057 2 C -0.088079 3 C -0.010382 4 C 0.015260 5 C -0.009531 6 C -0.118172 7 C 0.027236 8 C 0.012744 9 O -0.000178 10 H -0.000364 11 H 0.000733 12 H -0.000760 13 H -0.000048 14 H -0.000768 15 H 0.002654 16 H -0.011809 17 H 0.006292 18 H -0.045144 19 H 0.594786 Mulliken charges: 1 1 C -0.328454 2 C -0.349540 3 C 0.046585 4 C -0.313623 5 C -0.346892 6 C 0.447227 7 C -0.400751 8 C 0.154809 9 O -0.399943 10 H 0.121418 11 H 0.124877 12 H 0.114212 13 H 0.159439 14 H 0.146099 15 H 0.259828 16 H 0.154242 17 H 0.159984 18 H 0.137011 19 H 0.113472 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077971 2 C -0.035314 3 C 0.306413 4 C -0.008085 5 C -0.107803 6 C 0.447227 7 C -0.279333 8 C 0.154809 9 O -0.399943 Electronic spatial extent (au): = 910.1254 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1247 Y= 0.1533 Z= -0.6995 Tot= 5.1745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3962 YY= -48.8585 ZZ= -56.5050 XY= -0.1448 XZ= 4.3152 YZ= 0.2312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1430 YY= 8.3947 ZZ= 0.7482 XY= -0.1448 XZ= 4.3152 YZ= 0.2312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.4548 YYY= 1.3321 ZZZ= 6.6653 XYY= 1.6256 XXY= 1.2207 XXZ= -2.3704 XZZ= -1.9053 YZZ= 0.7536 YYZ= -4.1197 XYZ= -0.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.3135 YYYY= -372.7095 ZZZZ= -341.8034 XXXY= 0.2175 XXXZ= 10.6901 YYYX= -2.3842 YYYZ= 0.9717 ZZZX= 32.5741 ZZZY= 0.6887 XXYY= -152.3496 XXZZ= -150.4597 YYZZ= -116.3143 XXYZ= 0.4443 YYXZ= 0.3745 ZZXY= 0.2488 N-N= 4.629733041870D+02 E-N=-1.823314949648D+03 KE= 3.846290205512D+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 -0.008373705 -0.001298977 -0.040518323 2 6 -0.043304153 0.004958909 0.017774361 3 6 0.003038821 0.012460019 0.009441869 4 6 0.034818219 0.011523301 0.003802760 5 6 0.015111833 -0.000024750 -0.083853685 6 6 -0.013682091 0.111722570 -0.000585005 7 6 -0.013351576 -0.077743495 -0.040026826 8 6 -0.031857533 -0.053519540 0.058471692 9 8 0.018911624 -0.009873696 0.027117522 10 1 0.023065762 0.008383447 0.015478472 11 1 0.000373886 0.006717162 0.011834765 12 1 0.001960611 -0.011674161 0.004815668 13 1 -0.020554948 0.001799690 -0.001344983 14 1 -0.018778472 -0.007175478 -0.003791530 15 1 0.000998384 0.008611449 0.016245687 16 1 0.018366066 -0.005452351 -0.009712065 17 1 0.019811073 0.008043840 -0.002772746 18 1 0.009549359 0.002844287 0.009539379 19 1 0.003896841 -0.010302224 0.008082987 ------------------------------------------------------------------- Cartesian Forces: Max 0.111722570 RMS 0.028241987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084728849 RMS 0.014353640 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00385 0.00527 0.01086 0.01808 0.01914 Eigenvalues --- 0.02138 0.02746 0.03212 0.03733 0.03858 Eigenvalues --- 0.04037 0.04807 0.05022 0.05314 0.05619 Eigenvalues --- 0.06564 0.07503 0.07755 0.07928 0.07960 Eigenvalues --- 0.08687 0.08806 0.09111 0.09514 0.11790 Eigenvalues --- 0.12080 0.14776 0.16000 0.16774 0.18226 Eigenvalues --- 0.22702 0.23495 0.25000 0.25319 0.25369 Eigenvalues --- 0.26546 0.27207 0.27912 0.31155 0.31164 Eigenvalues --- 0.31575 0.31584 0.32000 0.32009 0.32026 Eigenvalues --- 0.32029 0.32287 0.33425 0.46020 0.52479 Eigenvalues --- 0.99647 RFO step: Lambda=-7.58131885D-02 EMin= 3.84698166D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.04135717 RMS(Int)= 0.00156504 Iteration 2 RMS(Cart)= 0.00133360 RMS(Int)= 0.00111142 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00111142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92849 0.02374 0.00000 0.03605 0.03536 2.96385 R2 2.90476 -0.00859 0.00000 -0.01818 -0.01868 2.88608 R3 2.10827 -0.01236 0.00000 -0.02339 -0.02339 2.08488 R4 2.10791 -0.01274 0.00000 -0.02409 -0.02409 2.08382 R5 3.00532 0.00752 0.00000 0.01252 0.01239 3.01771 R6 2.12400 -0.01784 0.00000 -0.03449 -0.03449 2.08951 R7 2.11612 -0.01738 0.00000 -0.03324 -0.03324 2.08287 R8 3.00620 0.02445 0.00000 0.05981 0.05838 3.06458 R9 2.95957 0.03939 0.00000 0.08358 0.08405 3.04362 R10 2.10321 0.00201 0.00000 0.00377 0.00377 2.10699 R11 2.92937 0.03069 0.00000 0.05227 0.05127 2.98064 R12 2.11629 -0.01663 0.00000 -0.03181 -0.03181 2.08448 R13 2.12417 -0.01571 0.00000 -0.03038 -0.03038 2.09379 R14 2.90492 -0.00506 0.00000 -0.01835 -0.01754 2.88738 R15 2.10844 -0.00828 0.00000 -0.01566 -0.01566 2.09277 R16 2.10796 -0.01272 0.00000 -0.02405 -0.02405 2.08391 R17 2.53791 0.08473 0.00000 0.11260 0.11363 2.65154 R18 2.56468 0.05166 0.00000 0.07654 0.07834 2.64301 R19 2.08312 -0.01220 0.00000 -0.02228 -0.02228 2.06084 R20 2.28780 0.02890 0.00000 0.02019 0.02019 2.30799 A1 1.90875 0.00566 0.00000 -0.00197 -0.00227 1.90647 A2 1.91643 -0.00535 0.00000 -0.01772 -0.01792 1.89851 A3 1.94678 -0.00324 0.00000 -0.00677 -0.00642 1.94036 A4 1.89178 0.00305 0.00000 0.01528 0.01590 1.90768 A5 1.95898 -0.00424 0.00000 -0.00514 -0.00566 1.95332 A6 1.83914 0.00401 0.00000 0.01705 0.01694 1.85607 A7 1.89678 0.00497 0.00000 0.00200 0.00217 1.89895 A8 1.92195 -0.00641 0.00000 -0.00497 -0.00536 1.91659 A9 1.93576 0.00694 0.00000 0.01933 0.01937 1.95513 A10 2.01246 -0.00090 0.00000 -0.00812 -0.00763 2.00483 A11 1.94818 -0.01128 0.00000 -0.03945 -0.03998 1.90820 A12 1.74536 0.00682 0.00000 0.03387 0.03371 1.77907 A13 2.19386 -0.02118 0.00000 -0.04416 -0.04402 2.14983 A14 1.54055 0.00597 0.00000 0.01070 0.01073 1.55128 A15 1.31245 -0.00382 0.00000 -0.00161 -0.00006 1.31239 A16 1.53954 0.00819 0.00000 0.03031 0.03182 1.57136 A17 1.31198 -0.00682 0.00000 -0.00781 -0.00844 1.30354 A18 2.47934 0.01730 0.00000 0.06501 0.06467 2.54401 A19 1.89688 0.02079 0.00000 0.06001 0.05965 1.95653 A20 1.94872 -0.01244 0.00000 -0.04304 -0.04230 1.90642 A21 2.01268 -0.00799 0.00000 -0.03014 -0.03054 1.98214 A22 1.93476 -0.00086 0.00000 -0.01238 -0.01222 1.92254 A23 1.92237 -0.01166 0.00000 -0.01948 -0.01803 1.90434 A24 1.74500 0.01031 0.00000 0.03988 0.03921 1.78422 A25 1.90856 -0.01628 0.00000 -0.07284 -0.07287 1.83569 A26 1.91667 0.00059 0.00000 -0.00649 -0.00587 1.91080 A27 1.94740 0.00169 0.00000 0.01057 0.01068 1.95808 A28 1.89137 0.01454 0.00000 0.06139 0.06027 1.95163 A29 1.95856 0.00203 0.00000 0.00810 0.00765 1.96621 A30 1.83929 -0.00131 0.00000 0.00460 0.00392 1.84321 A31 1.80382 0.00902 0.00000 0.04461 0.04497 1.84880 A32 1.89950 -0.00572 0.00000 0.00107 -0.00037 1.89913 A33 1.89711 0.01110 0.00000 0.04525 0.04313 1.94024 A34 2.00214 -0.00126 0.00000 0.01045 0.01175 2.01389 A35 2.11204 0.01631 0.00000 0.04455 0.04286 2.15489 A36 2.16900 -0.01508 0.00000 -0.05518 -0.05637 2.11263 A37 2.08407 -0.02240 0.00000 -0.07006 -0.07033 2.01375 A38 2.07785 -0.00341 0.00000 0.00140 -0.00051 2.07734 A39 2.12127 0.02579 0.00000 0.06853 0.06576 2.18703 D1 0.54960 -0.00601 0.00000 -0.02522 -0.02638 0.52322 D2 2.76937 -0.00810 0.00000 -0.03765 -0.03827 2.73109 D3 -1.59826 0.00024 0.00000 0.01027 0.00977 -1.58849 D4 2.62331 -0.00208 0.00000 -0.01839 -0.01907 2.60424 D5 -1.44011 -0.00417 0.00000 -0.03081 -0.03096 -1.47107 D6 0.47545 0.00418 0.00000 0.01710 0.01708 0.49253 D7 -1.62778 -0.00240 0.00000 -0.01245 -0.01308 -1.64087 D8 0.59198 -0.00449 0.00000 -0.02487 -0.02498 0.56700 D9 2.50754 0.00386 0.00000 0.02304 0.02306 2.53061 D10 -1.35610 -0.00699 0.00000 -0.04346 -0.04348 -1.39958 D11 0.65813 0.00765 0.00000 0.03039 0.02969 0.68782 D12 2.83813 -0.00562 0.00000 -0.02995 -0.02986 2.80828 D13 -1.43082 0.00901 0.00000 0.04390 0.04331 -1.38751 D14 0.81416 -0.00999 0.00000 -0.05727 -0.05730 0.75686 D15 2.82839 0.00464 0.00000 0.01658 0.01587 2.84426 D16 0.23789 -0.00087 0.00000 0.00937 0.00932 0.24722 D17 -1.27263 -0.01684 0.00000 -0.03899 -0.03886 -1.31149 D18 1.26669 0.00121 0.00000 0.02927 0.02869 1.29538 D19 -1.92907 0.00430 0.00000 0.02028 0.02019 -1.90888 D20 2.84359 -0.01167 0.00000 -0.02808 -0.02799 2.81560 D21 -0.90028 0.00638 0.00000 0.04019 0.03956 -0.86071 D22 2.37826 0.00389 0.00000 0.00924 0.00922 2.38748 D23 0.86774 -0.01208 0.00000 -0.03912 -0.03896 0.82877 D24 -2.87613 0.00598 0.00000 0.02915 0.02859 -2.84754 D25 -0.23852 0.00228 0.00000 -0.00986 -0.01022 -0.24874 D26 -2.37805 -0.00278 0.00000 -0.00732 -0.00656 -2.38460 D27 1.92923 -0.00234 0.00000 -0.00958 -0.00958 1.91965 D28 1.27252 0.01713 0.00000 0.02849 0.02659 1.29911 D29 -0.86701 0.01207 0.00000 0.03103 0.03025 -0.83676 D30 -2.84291 0.01251 0.00000 0.02877 0.02722 -2.81569 D31 -1.26752 -0.00113 0.00000 -0.03249 -0.03354 -1.30106 D32 2.87614 -0.00619 0.00000 -0.02995 -0.02988 2.84626 D33 0.90023 -0.00575 0.00000 -0.03221 -0.03290 0.86733 D34 1.09815 -0.00257 0.00000 0.02662 0.02568 1.12383 D35 -2.04493 -0.01541 0.00000 -0.07765 -0.07515 -2.12008 D36 -1.09755 0.01950 0.00000 0.07334 0.07144 -1.02611 D37 2.04256 0.00666 0.00000 -0.03094 -0.02939 2.01316 D38 -0.00085 0.00739 0.00000 0.05865 0.05790 0.05705 D39 3.13926 -0.00545 0.00000 -0.04563 -0.04294 3.09632 D40 -0.54830 0.00618 0.00000 0.03179 0.03062 -0.51768 D41 -2.62154 -0.00207 0.00000 0.00479 0.00429 -2.61726 D42 1.62884 -0.00183 0.00000 -0.00318 -0.00329 1.62555 D43 1.59964 0.00407 0.00000 0.01030 0.00935 1.60899 D44 -0.47360 -0.00418 0.00000 -0.01670 -0.01698 -0.49058 D45 -2.50640 -0.00394 0.00000 -0.02468 -0.02456 -2.53096 D46 -2.76871 0.00966 0.00000 0.04090 0.03996 -2.72876 D47 1.44123 0.00141 0.00000 0.01390 0.01362 1.45486 D48 -0.59157 0.00165 0.00000 0.00593 0.00605 -0.58552 D49 1.35503 -0.00620 0.00000 -0.00494 -0.00200 1.35304 D50 -0.66090 -0.00881 0.00000 -0.04714 -0.04628 -0.70718 D51 -2.83926 -0.00635 0.00000 -0.01877 -0.01849 -2.85775 D52 1.42799 -0.00896 0.00000 -0.06097 -0.06277 1.36522 D53 -0.81560 0.00216 0.00000 0.02925 0.03063 -0.78496 D54 -2.83153 -0.00045 0.00000 -0.01295 -0.01365 -2.84518 D55 -0.97459 -0.00121 0.00000 -0.00003 0.00038 -0.97421 D56 2.17024 0.00781 0.00000 0.05799 0.06061 2.23084 D57 0.97845 0.01207 0.00000 0.07548 0.07687 1.05532 D58 -2.15991 0.02109 0.00000 0.13350 0.13709 -2.02281 D59 -0.00135 -0.00195 0.00000 -0.03540 -0.03425 -0.03559 D60 -3.14142 0.01125 0.00000 0.07162 0.07390 -3.06752 D61 3.13689 -0.01124 0.00000 -0.09535 -0.09268 3.04421 D62 -0.00318 0.00196 0.00000 0.01166 0.01546 0.01228 Item Value Threshold Converged? Maximum Force 0.084729 0.000450 NO RMS Force 0.014354 0.000300 NO Maximum Displacement 0.158257 0.001800 NO RMS Displacement 0.041310 0.001200 NO Predicted change in Energy=-4.256676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001686 0.023179 -0.013423 2 6 0 -0.016078 0.008465 1.554845 3 6 0 1.490649 -0.019853 2.083125 4 6 0 2.768628 0.301604 1.137941 5 6 0 2.393079 0.284375 -0.393887 6 6 0 1.240684 -0.711921 -0.512053 7 6 0 1.457469 -1.835949 0.299338 8 6 0 1.573585 -1.573911 1.668277 9 8 0 1.835866 -2.402958 2.525919 10 1 0 1.590506 -2.844561 -0.093480 11 1 0 3.273428 -0.032335 -0.986441 12 1 0 2.128006 1.286914 -0.769020 13 1 0 3.565516 -0.433244 1.342156 14 1 0 3.267229 1.261395 1.378417 15 1 0 1.334859 1.023491 1.722124 16 1 0 -0.625298 0.850635 1.931963 17 1 0 -0.559465 -0.863019 1.954982 18 1 0 -0.903890 -0.494126 -0.381703 19 1 0 -0.054162 1.053599 -0.402581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568403 0.000000 3 C 2.573797 1.596906 0.000000 4 C 3.012938 2.830958 1.621708 0.000000 5 C 2.438826 3.110903 2.653774 1.577285 0.000000 6 C 1.527248 2.523979 2.697478 2.466642 1.527934 7 C 2.383969 2.673855 2.545821 2.644150 2.419029 8 C 2.803621 2.245843 1.610613 2.286250 2.894359 9 O 3.963710 3.191809 2.448353 3.179809 4.007182 10 H 3.281069 3.665767 3.567430 3.578090 3.244165 11 H 3.417048 4.157000 3.549745 2.208923 1.107448 12 H 2.589120 3.410554 3.201343 2.240030 1.102757 13 H 3.843285 3.614990 2.241651 1.103058 2.214368 14 H 3.762472 3.518673 2.300966 1.107985 2.204488 15 H 2.408132 1.698025 1.114970 1.708240 2.478634 16 H 2.204110 1.105720 2.292996 3.528546 3.852379 17 H 2.229592 1.102209 2.220432 3.619407 3.943502 18 H 1.103271 2.188842 3.469025 4.053380 3.387657 19 H 1.102707 2.219295 3.117287 3.302552 2.565301 6 7 8 9 10 6 C 0.000000 7 C 1.403135 0.000000 8 C 2.368055 1.398621 0.000000 9 O 3.527481 2.328594 1.221336 0.000000 10 H 2.201302 1.090552 2.172240 2.667671 0.000000 11 H 2.195206 2.864255 3.509053 4.474719 3.396796 12 H 2.201980 3.367979 3.798963 4.955515 4.220705 13 H 2.986736 2.738414 2.318461 2.876240 3.431641 14 H 3.402166 3.746089 3.315329 4.097931 4.672981 15 H 2.830560 3.196209 2.608905 3.554947 4.280608 16 H 3.449157 3.771089 3.283754 4.122618 4.760954 17 H 3.057716 2.784918 2.266599 2.904306 3.570025 18 H 2.159543 2.800058 3.392085 4.427660 3.439423 19 H 2.192185 3.335747 3.720460 4.908779 4.242185 11 12 13 14 15 11 H 0.000000 12 H 1.760591 0.000000 13 H 2.380842 3.079357 0.000000 14 H 2.695613 2.431042 1.721072 0.000000 15 H 3.494159 2.627599 2.691149 1.977066 0.000000 16 H 4.949422 3.881537 4.422571 3.953088 1.978920 17 H 4.902354 4.389180 4.192341 4.414652 2.683580 18 H 4.246050 3.537586 4.790719 4.855730 3.426550 19 H 3.548662 2.224988 4.284493 3.774490 2.538633 16 17 18 19 16 H 0.000000 17 H 1.715073 0.000000 18 H 2.690548 2.390566 0.000000 19 H 2.411946 3.080075 1.765765 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.284029 1.228041 0.319431 2 6 0 -0.159848 1.493996 -0.741405 3 6 0 0.437175 0.092679 -1.220971 4 6 0 -0.286157 -1.328202 -0.924621 5 6 0 -1.414542 -1.202719 0.170289 6 6 0 -0.965608 -0.058632 1.078092 7 6 0 0.416060 -0.113233 1.316421 8 6 0 1.224973 -0.015207 0.179675 9 8 0 2.442179 -0.114964 0.168733 10 1 0 0.850018 -0.281219 2.302709 11 1 0 -1.499972 -2.158119 0.723781 12 1 0 -2.408440 -1.027383 -0.274119 13 1 0 0.472627 -2.062657 -0.605937 14 1 0 -0.710343 -1.806619 -1.829504 15 1 0 -0.560190 0.161387 -1.714630 16 1 0 -0.553881 2.133660 -1.552691 17 1 0 0.653290 2.116987 -0.334522 18 1 0 -1.309984 2.072704 1.028711 19 1 0 -2.278695 1.190629 -0.155125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5235945 1.8091198 1.6649472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.4069082218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.86D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999158 -0.035935 0.001658 0.019724 Ang= -4.70 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -385.847156351 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0040 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 0.001020362 -0.005047129 -0.024591070 2 6 -0.024871819 0.003044440 0.001184691 3 6 0.005018428 0.003790576 -0.008617054 4 6 0.016895696 0.009954816 -0.002254498 5 6 0.006329947 -0.011203096 -0.053878496 6 6 -0.008072900 0.053283929 0.026901731 7 6 -0.014387890 -0.026675105 -0.029185610 8 6 -0.016821981 -0.039521005 0.047103538 9 8 0.006326540 0.006285097 -0.004555444 10 1 0.019812914 0.005582454 0.008361044 11 1 0.000378797 0.002584484 0.009296115 12 1 -0.000755559 -0.005902750 0.003192463 13 1 -0.011695463 -0.000862806 -0.001179898 14 1 -0.011701413 -0.001775934 -0.001270807 15 1 0.003793106 0.007588647 0.026975904 16 1 0.010585101 -0.000106087 -0.006300019 17 1 0.010315973 0.002693141 -0.001680694 18 1 0.004993517 0.000264773 0.005182593 19 1 0.002836644 -0.003978443 0.005315512 ------------------------------------------------------------------- Cartesian Forces: Max 0.053878496 RMS 0.017003491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027446478 RMS 0.007117480 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.34D-02 DEPred=-4.26D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 5.0454D-01 1.3033D+00 Trust test= 1.02D+00 RLast= 4.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00521 0.01141 0.01834 0.01998 Eigenvalues --- 0.02160 0.02652 0.03099 0.03714 0.03830 Eigenvalues --- 0.04075 0.04825 0.04999 0.05118 0.05731 Eigenvalues --- 0.06638 0.07299 0.07707 0.07910 0.08151 Eigenvalues --- 0.08357 0.08672 0.08829 0.09522 0.11738 Eigenvalues --- 0.12246 0.14271 0.15973 0.17113 0.17484 Eigenvalues --- 0.22764 0.23581 0.24377 0.25378 0.25499 Eigenvalues --- 0.26539 0.27273 0.28288 0.31159 0.31193 Eigenvalues --- 0.31525 0.31593 0.31904 0.32013 0.32024 Eigenvalues --- 0.32043 0.32420 0.33419 0.46381 0.54406 Eigenvalues --- 1.03571 RFO step: Lambda=-4.41444714D-02 EMin= 3.79162481D-03 Quartic linear search produced a step of 1.42173. Iteration 1 RMS(Cart)= 0.08685960 RMS(Int)= 0.01952548 Iteration 2 RMS(Cart)= 0.01698997 RMS(Int)= 0.00667495 Iteration 3 RMS(Cart)= 0.00048379 RMS(Int)= 0.00665307 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00665307 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00665307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96385 0.00797 0.05027 -0.01774 0.02994 2.99379 R2 2.88608 -0.01190 -0.02656 -0.06162 -0.08999 2.79609 R3 2.08488 -0.00594 -0.03325 -0.00038 -0.03363 2.05125 R4 2.08382 -0.00573 -0.03425 0.00192 -0.03233 2.05148 R5 3.01771 0.00680 0.01762 0.04063 0.05722 3.07494 R6 2.08951 -0.00806 -0.04904 0.00244 -0.04659 2.04291 R7 2.08287 -0.00782 -0.04726 0.00256 -0.04470 2.03817 R8 3.06458 0.01143 0.08300 0.02333 0.09856 3.16314 R9 3.04362 0.01825 0.11950 0.00844 0.12828 3.17189 R10 2.10699 -0.00216 0.00536 -0.01818 -0.01282 2.09417 R11 2.98064 0.01413 0.07289 0.01035 0.07657 3.05721 R12 2.08448 -0.00809 -0.04522 -0.00116 -0.04639 2.03809 R13 2.09379 -0.00708 -0.04319 0.00228 -0.04092 2.05287 R14 2.88738 -0.00963 -0.02494 -0.06236 -0.08202 2.80536 R15 2.09277 -0.00541 -0.02227 -0.00869 -0.03096 2.06181 R16 2.08391 -0.00627 -0.03420 -0.00134 -0.03553 2.04837 R17 2.65154 0.02745 0.16155 -0.06077 0.10750 2.75904 R18 2.64301 0.02302 0.11137 -0.01690 0.10418 2.74719 R19 2.06084 -0.00576 -0.03167 0.00026 -0.03141 2.02943 R20 2.30799 -0.00611 0.02870 -0.04159 -0.01290 2.29509 A1 1.90647 0.00161 -0.00323 -0.01980 -0.02281 1.88366 A2 1.89851 -0.00375 -0.02548 -0.00643 -0.03332 1.86518 A3 1.94036 -0.00104 -0.00913 -0.00845 -0.01639 1.92397 A4 1.90768 0.00200 0.02261 0.00282 0.02838 1.93607 A5 1.95332 -0.00162 -0.00805 0.00935 -0.00336 1.94996 A6 1.85607 0.00277 0.02408 0.02342 0.04706 1.90314 A7 1.89895 0.00359 0.00309 0.01956 0.02319 1.92214 A8 1.91659 -0.00218 -0.00763 0.00645 -0.00367 1.91292 A9 1.95513 0.00090 0.02754 -0.03231 -0.00335 1.95178 A10 2.00483 -0.00106 -0.01084 -0.01146 -0.01881 1.98602 A11 1.90820 -0.00612 -0.05684 -0.01898 -0.07966 1.82854 A12 1.77907 0.00476 0.04793 0.03448 0.08193 1.86100 A13 2.14983 -0.01468 -0.06259 -0.06999 -0.13289 2.01695 A14 1.55128 0.00185 0.01525 -0.00510 0.01549 1.56677 A15 1.31239 0.00038 -0.00008 0.05563 0.07872 1.39111 A16 1.57136 0.00386 0.04524 0.01161 0.06013 1.63149 A17 1.30354 -0.00179 -0.01200 0.04865 0.04696 1.35051 A18 2.54401 0.01341 0.09194 0.17657 0.26874 2.81275 A19 1.95653 0.01103 0.08480 0.03446 0.11658 2.07311 A20 1.90642 -0.00667 -0.06014 -0.03732 -0.09179 1.81463 A21 1.98214 -0.00561 -0.04342 -0.02116 -0.06923 1.91291 A22 1.92254 -0.00328 -0.01737 -0.05042 -0.06653 1.85600 A23 1.90434 -0.00268 -0.02563 0.03364 0.01568 1.92002 A24 1.78422 0.00648 0.05575 0.03758 0.08989 1.87411 A25 1.83569 -0.00927 -0.10360 -0.03276 -0.13580 1.69989 A26 1.91080 -0.00146 -0.00834 -0.02435 -0.02948 1.88133 A27 1.95808 0.00160 0.01518 0.00078 0.01610 1.97418 A28 1.95163 0.00867 0.08568 0.03366 0.11066 2.06229 A29 1.96621 0.00030 0.01088 -0.01012 -0.00197 1.96424 A30 1.84321 0.00045 0.00557 0.03246 0.03446 1.87767 A31 1.84880 0.00604 0.06394 0.02435 0.08316 1.93195 A32 1.89913 -0.00047 -0.00053 0.05241 0.04504 1.94417 A33 1.94024 0.00562 0.06133 0.01280 0.05956 1.99980 A34 2.01389 0.00389 0.01671 0.00824 0.03134 2.04523 A35 2.15489 0.00640 0.06093 0.00695 0.05090 2.20579 A36 2.11263 -0.01069 -0.08015 -0.02120 -0.10857 2.00406 A37 2.01375 -0.01312 -0.09998 -0.00880 -0.11302 1.90073 A38 2.07734 0.00439 -0.00072 0.03638 0.02373 2.10106 A39 2.18703 0.00791 0.09350 -0.03857 0.03286 2.21989 D1 0.52322 -0.00368 -0.03750 -0.01708 -0.06201 0.46121 D2 2.73109 -0.00402 -0.05441 -0.01345 -0.07222 2.65887 D3 -1.58849 0.00098 0.01389 0.01418 0.02411 -1.56438 D4 2.60424 -0.00254 -0.02711 -0.02904 -0.05971 2.54453 D5 -1.47107 -0.00288 -0.04402 -0.02542 -0.06992 -1.54099 D6 0.49253 0.00213 0.02428 0.00222 0.02641 0.51894 D7 -1.64087 -0.00204 -0.01860 -0.00929 -0.03189 -1.67276 D8 0.56700 -0.00238 -0.03551 -0.00567 -0.04210 0.52491 D9 2.53061 0.00262 0.03279 0.02197 0.05423 2.58484 D10 -1.39958 -0.00675 -0.06182 -0.05062 -0.11370 -1.51328 D11 0.68782 0.00297 0.04221 0.00530 0.04551 0.73333 D12 2.80828 -0.00433 -0.04245 -0.03274 -0.07616 2.73211 D13 -1.38751 0.00538 0.06158 0.02317 0.08304 -1.30447 D14 0.75686 -0.00804 -0.08147 -0.06914 -0.15224 0.60462 D15 2.84426 0.00167 0.02256 -0.01322 0.00697 2.85123 D16 0.24722 0.00015 0.01325 0.03415 0.04734 0.29455 D17 -1.31149 -0.00607 -0.05525 0.02169 -0.03011 -1.34160 D18 1.29538 0.00804 0.04079 0.19922 0.23041 1.52579 D19 -1.90888 0.00098 0.02871 0.01858 0.04776 -1.86112 D20 2.81560 -0.00525 -0.03980 0.00612 -0.02968 2.78591 D21 -0.86071 0.00886 0.05625 0.18366 0.23083 -0.62988 D22 2.38748 -0.00030 0.01311 -0.00519 0.00862 2.39610 D23 0.82877 -0.00653 -0.05540 -0.01765 -0.06883 0.75995 D24 -2.84754 0.00758 0.04065 0.15988 0.19169 -2.65585 D25 -0.24874 -0.00006 -0.01452 -0.05452 -0.07282 -0.32156 D26 -2.38460 0.00139 -0.00932 0.01262 0.00584 -2.37877 D27 1.91965 0.00079 -0.01363 0.00179 -0.01432 1.90533 D28 1.29911 0.00489 0.03781 -0.05201 -0.02528 1.27383 D29 -0.83676 0.00634 0.04301 0.01514 0.05338 -0.78337 D30 -2.81569 0.00573 0.03870 0.00430 0.03322 -2.78247 D31 -1.30106 -0.00906 -0.04768 -0.22362 -0.27598 -1.57704 D32 2.84626 -0.00760 -0.04248 -0.15647 -0.19732 2.64894 D33 0.86733 -0.00821 -0.04678 -0.16731 -0.21748 0.64985 D34 1.12383 -0.00315 0.03651 0.00194 0.03135 1.15518 D35 -2.12008 -0.01088 -0.10685 -0.11099 -0.21035 -2.33043 D36 -1.02611 0.01164 0.10157 0.07215 0.16374 -0.86238 D37 2.01316 0.00391 -0.04179 -0.04078 -0.07797 1.93519 D38 0.05705 0.00415 0.08231 0.04838 0.12802 0.18506 D39 3.09632 -0.00359 -0.06105 -0.06455 -0.11369 2.98263 D40 -0.51768 0.00435 0.04353 0.05264 0.09236 -0.42533 D41 -2.61726 0.00013 0.00609 0.04416 0.04895 -2.56831 D42 1.62555 -0.00047 -0.00467 0.01904 0.01571 1.64126 D43 1.60899 0.00106 0.01329 -0.00706 0.00112 1.61011 D44 -0.49058 -0.00315 -0.02415 -0.01554 -0.04228 -0.53287 D45 -2.53096 -0.00375 -0.03491 -0.04066 -0.07552 -2.60648 D46 -2.72876 0.00561 0.05681 0.02923 0.07988 -2.64888 D47 1.45486 0.00140 0.01937 0.02075 0.03647 1.49132 D48 -0.58552 0.00080 0.00860 -0.00437 0.00323 -0.58229 D49 1.35304 0.00018 -0.00284 0.01812 0.03075 1.38378 D50 -0.70718 -0.00580 -0.06579 -0.06573 -0.12527 -0.83245 D51 -2.85775 -0.00260 -0.02629 -0.01313 -0.03852 -2.89627 D52 1.36522 -0.00858 -0.08924 -0.09698 -0.19453 1.17068 D53 -0.78496 0.00422 0.04355 0.04498 0.09449 -0.69047 D54 -2.84518 -0.00176 -0.01940 -0.03887 -0.06153 -2.90670 D55 -0.97421 -0.00063 0.00054 0.02326 0.02707 -0.94714 D56 2.23084 0.00692 0.08617 0.13163 0.23043 2.46127 D57 1.05532 0.00964 0.10928 0.09160 0.20749 1.26281 D58 -2.02281 0.01718 0.19491 0.19998 0.41085 -1.61196 D59 -0.03559 -0.00258 -0.04869 -0.05993 -0.10159 -0.13718 D60 -3.06752 0.00606 0.10506 0.05594 0.16264 -2.90489 D61 3.04421 -0.00926 -0.13177 -0.16436 -0.27587 2.76834 D62 0.01228 -0.00062 0.02198 -0.04849 -0.01165 0.00064 Item Value Threshold Converged? Maximum Force 0.027446 0.000450 NO RMS Force 0.007117 0.000300 NO Maximum Displacement 0.590590 0.001800 NO RMS Displacement 0.097823 0.001200 NO Predicted change in Energy=-4.458422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006404 0.062454 -0.044377 2 6 0 -0.038656 0.047759 1.539159 3 6 0 1.468936 -0.063346 2.141286 4 6 0 2.702879 0.302748 1.071159 5 6 0 2.388296 0.285895 -0.515676 6 6 0 1.233290 -0.645696 -0.471651 7 6 0 1.455531 -1.851578 0.320886 8 6 0 1.490889 -1.699246 1.766201 9 8 0 1.881880 -2.510977 2.580607 10 1 0 1.819899 -2.794316 -0.042167 11 1 0 3.292979 -0.039575 -1.031467 12 1 0 2.121130 1.260858 -0.906858 13 1 0 3.434970 -0.470227 1.243603 14 1 0 3.158201 1.248874 1.349805 15 1 0 1.378780 1.036008 2.034651 16 1 0 -0.587775 0.908569 1.894369 17 1 0 -0.550741 -0.822715 1.917735 18 1 0 -0.881619 -0.457655 -0.389566 19 1 0 -0.016351 1.083946 -0.411202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584245 0.000000 3 C 2.632859 1.627186 0.000000 4 C 2.927992 2.792858 1.673861 0.000000 5 C 2.438331 3.188911 2.833133 1.617805 0.000000 6 C 1.479625 2.478323 2.687396 2.332273 1.484533 7 C 2.428354 2.706338 2.551825 2.599982 2.477635 8 C 2.930098 2.333042 1.678494 2.441307 3.154851 9 O 4.126802 3.364551 2.520799 3.296895 4.203084 10 H 3.383771 3.745959 3.514092 3.407485 3.167804 11 H 3.433122 4.208982 3.659789 2.210529 1.091064 12 H 2.579169 3.481276 3.386747 2.273535 1.083953 13 H 3.701041 3.524449 2.199245 1.078510 2.182272 14 H 3.644881 3.420296 2.280785 1.086332 2.236091 15 H 2.674618 1.797574 1.108186 1.794220 2.843583 16 H 2.197201 1.081063 2.288153 3.445736 3.879824 17 H 2.223470 1.078553 2.169265 3.545335 3.973468 18 H 1.085474 2.164720 3.476463 3.944687 3.355758 19 H 1.085599 2.208639 3.168209 3.194038 2.535770 6 7 8 9 10 6 C 0.000000 7 C 1.460019 0.000000 8 C 2.486826 1.453750 0.000000 9 O 3.635412 2.392262 1.214512 0.000000 10 H 2.268289 1.073931 2.139537 2.638762 0.000000 11 H 2.218804 2.913490 3.718733 4.598489 3.276778 12 H 2.147699 3.411398 4.037903 5.142606 4.157267 13 H 2.796476 2.584128 2.358611 2.892115 3.108544 14 H 3.257665 3.683824 3.412437 4.156964 4.480628 15 H 3.021729 3.358725 2.750681 3.623849 4.379400 16 H 3.366016 3.777480 3.337360 4.273572 4.822698 17 H 2.987184 2.762899 2.226998 3.034349 3.653541 18 H 2.124838 2.812478 3.437684 4.546975 3.588714 19 H 2.134694 3.364474 3.841746 5.047541 4.306845 11 12 13 14 15 11 H 0.000000 12 H 1.754959 0.000000 13 H 2.319820 3.057338 0.000000 14 H 2.710853 2.483584 1.744474 0.000000 15 H 3.771222 3.042059 2.668786 1.918506 0.000000 16 H 4.951741 3.912690 4.301982 3.800617 1.975667 17 H 4.907676 4.411179 4.057658 4.286056 2.681710 18 H 4.244301 3.498196 4.615229 4.717817 3.635555 19 H 3.549463 2.201317 4.131035 3.634023 2.816183 16 17 18 19 16 H 0.000000 17 H 1.731838 0.000000 18 H 2.677549 2.359319 0.000000 19 H 2.381793 3.056939 1.767962 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.327715 1.149595 0.510171 2 6 0 -0.201375 1.609506 -0.504558 3 6 0 0.486114 0.311203 -1.204202 4 6 0 -0.376006 -1.118081 -1.078866 5 6 0 -1.526582 -1.237070 0.052200 6 6 0 -0.988429 -0.211509 0.980883 7 6 0 0.438474 -0.337025 1.263457 8 6 0 1.360579 0.026094 0.199851 9 8 0 2.549482 -0.215760 0.144592 10 1 0 0.881233 -0.877492 2.079048 11 1 0 -1.555347 -2.273889 0.390726 12 1 0 -2.514123 -0.985765 -0.317347 13 1 0 0.372824 -1.852738 -0.828436 14 1 0 -0.780999 -1.385820 -2.050675 15 1 0 -0.364798 0.480405 -1.893693 16 1 0 -0.615240 2.316854 -1.209591 17 1 0 0.609607 2.112879 -0.002361 18 1 0 -1.318808 1.857784 1.332753 19 1 0 -2.300565 1.177583 0.029231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5667500 1.6978778 1.5607504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 450.3355787331 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.41D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996744 -0.080380 -0.003028 0.005578 Ang= -9.25 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) = -385.905142684 A.U. after 15 cycles NFock= 15 Conv=0.39D-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 -0.005673657 0.000891431 0.009420320 2 6 0.007745421 -0.004173345 -0.023742588 3 6 -0.012841580 0.005445816 -0.073590991 4 6 -0.007666010 0.002408420 -0.009869014 5 6 0.008880850 -0.008391702 -0.012301375 6 6 0.003221538 -0.024986961 0.047869837 7 6 -0.020240597 0.015474110 -0.019238265 8 6 0.019506271 0.000553318 0.040168706 9 8 -0.010825981 0.002391086 -0.016988068 10 1 0.015131750 0.000686014 -0.002471976 11 1 0.001157221 -0.003600797 0.001291579 12 1 -0.001845938 0.004077507 -0.000860656 13 1 0.006829352 -0.003085249 0.000045189 14 1 0.000824498 0.006517772 -0.000899405 15 1 0.009153622 0.000224095 0.064093863 16 1 -0.001318857 0.006703776 -0.000170973 17 1 -0.008165791 -0.003301694 0.002035764 18 1 -0.003182374 -0.001773116 -0.004003028 19 1 -0.000689740 0.003939518 -0.000788919 ------------------------------------------------------------------- Cartesian Forces: Max 0.073590991 RMS 0.017733698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025631207 RMS 0.006960767 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.80D-02 DEPred=-4.46D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4290D+00 Trust test= 1.30D+00 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00445 0.00810 0.00991 0.01840 Eigenvalues --- 0.02148 0.02320 0.03049 0.03288 0.03603 Eigenvalues --- 0.04237 0.04725 0.05141 0.05296 0.05957 Eigenvalues --- 0.06381 0.06799 0.07158 0.07667 0.07958 Eigenvalues --- 0.08452 0.08882 0.09220 0.09808 0.11800 Eigenvalues --- 0.12569 0.15208 0.15945 0.16782 0.19041 Eigenvalues --- 0.22820 0.22872 0.23656 0.25334 0.25741 Eigenvalues --- 0.27168 0.27901 0.29311 0.31159 0.31309 Eigenvalues --- 0.31581 0.31836 0.31998 0.32018 0.32031 Eigenvalues --- 0.32193 0.33190 0.35387 0.48439 0.65945 Eigenvalues --- 1.05397 RFO step: Lambda=-4.74050051D-02 EMin= 3.57775776D-03 Quartic linear search produced a step of 0.70525. Iteration 1 RMS(Cart)= 0.07777344 RMS(Int)= 0.04612454 Iteration 2 RMS(Cart)= 0.00176187 RMS(Int)= 0.04409007 Iteration 3 RMS(Cart)= 0.00157656 RMS(Int)= 0.04226826 Iteration 4 RMS(Cart)= 0.00142119 RMS(Int)= 0.04062520 Iteration 5 RMS(Cart)= 0.00128930 RMS(Int)= 0.03913418 Iteration 6 RMS(Cart)= 0.00117616 RMS(Int)= 0.03777381 Iteration 7 RMS(Cart)= 0.00107819 RMS(Int)= 0.03652670 Iteration 8 RMS(Cart)= 0.00099264 RMS(Int)= 0.03537855 Iteration 9 RMS(Cart)= 0.00091738 RMS(Int)= 0.03431744 Iteration 10 RMS(Cart)= 0.00085070 RMS(Int)= 0.03333336 Iteration 11 RMS(Cart)= 0.00079126 RMS(Int)= 0.03241776 Iteration 12 RMS(Cart)= 0.00073794 RMS(Int)= 0.03156330 Iteration 13 RMS(Cart)= 0.00068980 RMS(Int)= 0.03076353 Iteration 14 RMS(Cart)= 0.00064605 RMS(Int)= 0.03001260 Iteration 15 RMS(Cart)= 0.00060596 RMS(Int)= 0.02930478 Iteration 16 RMS(Cart)= 0.00004310 RMS(Int)= 0.02925603 Iteration 17 RMS(Cart)= 0.00004277 RMS(Int)= 0.02920765 Iteration 18 RMS(Cart)= 0.00004244 RMS(Int)= 0.02915964 Iteration 19 RMS(Cart)= 0.00004212 RMS(Int)= 0.02911200 Iteration 20 RMS(Cart)= 0.00004180 RMS(Int)= 0.02906473 Iteration 21 RMS(Cart)= 0.00004149 RMS(Int)= 0.02901781 Iteration 22 RMS(Cart)= 0.00004118 RMS(Int)= 0.02897125 Iteration 23 RMS(Cart)= 0.00004087 RMS(Int)= 0.02892503 Iteration 24 RMS(Cart)= 0.00004057 RMS(Int)= 0.02887916 Iteration 25 RMS(Cart)= 0.00004027 RMS(Int)= 0.02883363 Iteration 26 RMS(Cart)= 0.00003997 RMS(Int)= 0.02878844 Iteration 27 RMS(Cart)= 0.00003968 RMS(Int)= 0.02874357 Iteration 28 RMS(Cart)= 0.00003939 RMS(Int)= 0.02869904 Iteration 29 RMS(Cart)= 0.00003911 RMS(Int)= 0.02865482 Iteration 30 RMS(Cart)= 0.00003882 RMS(Int)= 0.02861094 Iteration 31 RMS(Cart)= 0.00003854 RMS(Int)= 0.02856737 Iteration 32 RMS(Cart)= 0.00003826 RMS(Int)= 0.02852411 Iteration 33 RMS(Cart)= 0.00003799 RMS(Int)= 0.02848117 Iteration 34 RMS(Cart)= 0.00003772 RMS(Int)= 0.02843853 Iteration 35 RMS(Cart)= 0.00003745 RMS(Int)= 0.02839618 Iteration 36 RMS(Cart)= 0.00003718 RMS(Int)= 0.02835414 Iteration 37 RMS(Cart)= 0.00003692 RMS(Int)= 0.02831239 Iteration 38 RMS(Cart)= 0.00003666 RMS(Int)= 0.02827093 Iteration 39 RMS(Cart)= 0.00003641 RMS(Int)= 0.02822976 Iteration 40 RMS(Cart)= 0.00003615 RMS(Int)= 0.02818887 Iteration 41 RMS(Cart)= 0.00003590 RMS(Int)= 0.02814826 Iteration 42 RMS(Cart)= 0.00003566 RMS(Int)= 0.02810792 Iteration 43 RMS(Cart)= 0.00003541 RMS(Int)= 0.02806785 Iteration 44 RMS(Cart)= 0.00003517 RMS(Int)= 0.02802805 Iteration 45 RMS(Cart)= 0.00003493 RMS(Int)= 0.02798851 Iteration 46 RMS(Cart)= 0.00003469 RMS(Int)= 0.02794923 Iteration 47 RMS(Cart)= 0.00003446 RMS(Int)= 0.02791020 Iteration 48 RMS(Cart)= 0.00003422 RMS(Int)= 0.02787142 Iteration 49 RMS(Cart)= 0.00003399 RMS(Int)= 0.02783288 Iteration 50 RMS(Cart)= 0.00003377 RMS(Int)= 0.02779458 Iteration 51 RMS(Cart)= 0.00003354 RMS(Int)= 0.02775650 Iteration 52 RMS(Cart)= 0.00003332 RMS(Int)= 0.02771864 Iteration 53 RMS(Cart)= 0.00003310 RMS(Int)= 0.02768099 Iteration 54 RMS(Cart)= 0.00003288 RMS(Int)= 0.02764353 Iteration 55 RMS(Cart)= 0.00003266 RMS(Int)= 0.02760623 Iteration 56 RMS(Cart)= 0.00003245 RMS(Int)= 0.02756907 Iteration 57 RMS(Cart)= 0.00003224 RMS(Int)= 0.02753199 Iteration 58 RMS(Cart)= 0.00003203 RMS(Int)= 0.02749488 Iteration 59 RMS(Cart)= 0.00003182 RMS(Int)= 0.02745747 Iteration 60 RMS(Cart)= 0.00003161 RMS(Int)= 0.02741870 Iteration 61 RMS(Cart)= 0.00003140 RMS(Int)= 0.02726194 Iteration 62 RMS(Cart)= 0.00002949 RMS(Int)= 0.39716514 Iteration 63 RMS(Cart)= 0.01616172 RMS(Int)= 0.39680298 Iteration 64 RMS(Cart)= 0.00221096 RMS(Int)= 0.37171765 Iteration 65 RMS(Cart)= 0.00197313 RMS(Int)= 0.34676153 Iteration 66 RMS(Cart)= 0.00182450 RMS(Int)= 0.32228771 Iteration 67 RMS(Cart)= 0.00179455 RMS(Int)= 0.29880824 Iteration 68 RMS(Cart)= 0.00180245 RMS(Int)= 0.27815001 Iteration 69 RMS(Cart)= 0.00139759 RMS(Int)= 0.26521162 Iteration 70 RMS(Cart)= 0.00059628 RMS(Int)= 0.26086263 Iteration 71 RMS(Cart)= 0.00037978 RMS(Int)= 0.25822835 Iteration 72 RMS(Cart)= 0.00032476 RMS(Int)= 0.25599284 Iteration 73 RMS(Cart)= 0.00030176 RMS(Int)= 0.25391314 Iteration 74 RMS(Cart)= 0.00028981 RMS(Int)= 0.25190564 Iteration 75 RMS(Cart)= 0.00028301 RMS(Int)= 0.24992936 Iteration 76 RMS(Cart)= 0.00027910 RMS(Int)= 0.24795761 Iteration 77 RMS(Cart)= 0.00027709 RMS(Int)= 0.24596704 Iteration 78 RMS(Cart)= 0.00027652 RMS(Int)= 0.24393009 Iteration 79 RMS(Cart)= 0.00027725 RMS(Int)= 0.24180353 Iteration 80 RMS(Cart)= 0.00027938 RMS(Int)= 0.23949789 Iteration 81 RMS(Cart)= 0.00028371 RMS(Int)= 0.23674118 Iteration 82 RMS(Cart)= 0.00029279 RMS(Int)= 0.23127969 Iteration 83 RMS(Cart)= 0.00032940 RMS(Int)= 0.17407370 Iteration 84 RMS(Cart)= 0.00049351 RMS(Int)= 0.23110042 Iteration 85 RMS(Cart)= 0.00034284 RMS(Int)= 0.16866711 New curvilinear step failed, DQL= 4.44D+00 SP=-9.03D-03. ITry= 1 IFail=1 DXMaxC= 7.32D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07739146 RMS(Int)= 0.04136820 Iteration 2 RMS(Cart)= 0.00149145 RMS(Int)= 0.03963021 Iteration 3 RMS(Cart)= 0.00134247 RMS(Int)= 0.03806538 Iteration 4 RMS(Cart)= 0.00121650 RMS(Int)= 0.03664732 Iteration 5 RMS(Cart)= 0.00110881 RMS(Int)= 0.03535503 Iteration 6 RMS(Cart)= 0.00101584 RMS(Int)= 0.03417152 Iteration 7 RMS(Cart)= 0.00093488 RMS(Int)= 0.03308288 Iteration 8 RMS(Cart)= 0.00086386 RMS(Int)= 0.03207759 Iteration 9 RMS(Cart)= 0.00080113 RMS(Int)= 0.03114598 Iteration 10 RMS(Cart)= 0.00074538 RMS(Int)= 0.03027992 Iteration 11 RMS(Cart)= 0.00069557 RMS(Int)= 0.02947244 Iteration 12 RMS(Cart)= 0.00065083 RMS(Int)= 0.02871759 Iteration 13 RMS(Cart)= 0.00061046 RMS(Int)= 0.02801021 Iteration 14 RMS(Cart)= 0.00057388 RMS(Int)= 0.02734581 Iteration 15 RMS(Cart)= 0.00054059 RMS(Int)= 0.02672045 Iteration 16 RMS(Cart)= 0.00051019 RMS(Int)= 0.02613066 Iteration 17 RMS(Cart)= 0.00048230 RMS(Int)= 0.02557335 Iteration 18 RMS(Cart)= 0.00045664 RMS(Int)= 0.02504571 Iteration 19 RMS(Cart)= 0.00043291 RMS(Int)= 0.02454520 Iteration 20 RMS(Cart)= 0.00041088 RMS(Int)= 0.02406937 Iteration 21 RMS(Cart)= 0.00039031 RMS(Int)= 0.02361573 Iteration 22 RMS(Cart)= 0.00037094 RMS(Int)= 0.02318128 Iteration 23 RMS(Cart)= 0.00001455 RMS(Int)= 0.02316498 Iteration 24 RMS(Cart)= 0.00001450 RMS(Int)= 0.02314874 Iteration 25 RMS(Cart)= 0.00001444 RMS(Int)= 0.02313257 Iteration 26 RMS(Cart)= 0.00001438 RMS(Int)= 0.02311646 Iteration 27 RMS(Cart)= 0.00001433 RMS(Int)= 0.02310041 Iteration 28 RMS(Cart)= 0.00001427 RMS(Int)= 0.02308442 Iteration 29 RMS(Cart)= 0.00001422 RMS(Int)= 0.02306850 Iteration 30 RMS(Cart)= 0.00001416 RMS(Int)= 0.02305264 Iteration 31 RMS(Cart)= 0.00001411 RMS(Int)= 0.02303685 Iteration 32 RMS(Cart)= 0.00001405 RMS(Int)= 0.02302111 Iteration 33 RMS(Cart)= 0.00001400 RMS(Int)= 0.02300544 Iteration 34 RMS(Cart)= 0.00001394 RMS(Int)= 0.02298983 Iteration 35 RMS(Cart)= 0.00001389 RMS(Int)= 0.02297427 Iteration 36 RMS(Cart)= 0.00001384 RMS(Int)= 0.02295878 Iteration 37 RMS(Cart)= 0.00001378 RMS(Int)= 0.02294335 Iteration 38 RMS(Cart)= 0.00001373 RMS(Int)= 0.02292798 Iteration 39 RMS(Cart)= 0.00001368 RMS(Int)= 0.02291267 Iteration 40 RMS(Cart)= 0.00001363 RMS(Int)= 0.02289741 Iteration 41 RMS(Cart)= 0.00001358 RMS(Int)= 0.02288222 Iteration 42 RMS(Cart)= 0.00001352 RMS(Int)= 0.02286708 Iteration 43 RMS(Cart)= 0.00001347 RMS(Int)= 0.02285200 Iteration 44 RMS(Cart)= 0.00001342 RMS(Int)= 0.02283698 Iteration 45 RMS(Cart)= 0.00001337 RMS(Int)= 0.02282201 Iteration 46 RMS(Cart)= 0.00001332 RMS(Int)= 0.02280711 Iteration 47 RMS(Cart)= 0.00001327 RMS(Int)= 0.02279225 Iteration 48 RMS(Cart)= 0.00001322 RMS(Int)= 0.02277746 Iteration 49 RMS(Cart)= 0.00001317 RMS(Int)= 0.02276272 Iteration 50 RMS(Cart)= 0.00001313 RMS(Int)= 0.02274803 Iteration 51 RMS(Cart)= 0.00001308 RMS(Int)= 0.02273340 Iteration 52 RMS(Cart)= 0.00001303 RMS(Int)= 0.02271882 Iteration 53 RMS(Cart)= 0.00001298 RMS(Int)= 0.02270430 Iteration 54 RMS(Cart)= 0.00001293 RMS(Int)= 0.02268983 Iteration 55 RMS(Cart)= 0.00001288 RMS(Int)= 0.02267542 Iteration 56 RMS(Cart)= 0.00001284 RMS(Int)= 0.02266105 Iteration 57 RMS(Cart)= 0.00001279 RMS(Int)= 0.02264675 Iteration 58 RMS(Cart)= 0.00001274 RMS(Int)= 0.02263249 Iteration 59 RMS(Cart)= 0.00001270 RMS(Int)= 0.02261828 Iteration 60 RMS(Cart)= 0.00001265 RMS(Int)= 0.02260413 Iteration 61 RMS(Cart)= 0.00001260 RMS(Int)= 0.02259003 Iteration 62 RMS(Cart)= 0.00001256 RMS(Int)= 0.02257598 Iteration 63 RMS(Cart)= 0.00001251 RMS(Int)= 0.02256198 Iteration 64 RMS(Cart)= 0.00001247 RMS(Int)= 0.02254803 Iteration 65 RMS(Cart)= 0.00001242 RMS(Int)= 0.02253413 Iteration 66 RMS(Cart)= 0.00001238 RMS(Int)= 0.02252029 Iteration 67 RMS(Cart)= 0.00001233 RMS(Int)= 0.02250649 Iteration 68 RMS(Cart)= 0.00001229 RMS(Int)= 0.02249274 Iteration 69 RMS(Cart)= 0.00001224 RMS(Int)= 0.02247903 Iteration 70 RMS(Cart)= 0.00001220 RMS(Int)= 0.02246538 Iteration 71 RMS(Cart)= 0.00001215 RMS(Int)= 0.02245178 Iteration 72 RMS(Cart)= 0.00001211 RMS(Int)= 0.02243822 Iteration 73 RMS(Cart)= 0.00001207 RMS(Int)= 0.02242471 Iteration 74 RMS(Cart)= 0.00001202 RMS(Int)= 0.02241125 Iteration 75 RMS(Cart)= 0.00001198 RMS(Int)= 0.02239783 Iteration 76 RMS(Cart)= 0.00001195 RMS(Int)= 0.02238445 Iteration 77 RMS(Cart)= 0.00001190 RMS(Int)= 0.02237111 Iteration 78 RMS(Cart)= 0.00001186 RMS(Int)= 0.02235782 Iteration 79 RMS(Cart)= 0.00001182 RMS(Int)= 0.02234457 Iteration 80 RMS(Cart)= 0.00001178 RMS(Int)= 0.02233136 Iteration 81 RMS(Cart)= 0.00001174 RMS(Int)= 0.02231819 Iteration 82 RMS(Cart)= 0.00001170 RMS(Int)= 0.02230506 Iteration 83 RMS(Cart)= 0.00001165 RMS(Int)= 0.02229197 Iteration 84 RMS(Cart)= 0.00001161 RMS(Int)= 0.02227892 Iteration 85 RMS(Cart)= 0.00001157 RMS(Int)= 0.02226590 Iteration 86 RMS(Cart)= 0.00001153 RMS(Int)= 0.02225291 Iteration 87 RMS(Cart)= 0.00001149 RMS(Int)= 0.02223995 Iteration 88 RMS(Cart)= 0.00001145 RMS(Int)= 0.02222701 Iteration 89 RMS(Cart)= 0.00001141 RMS(Int)= 0.02221410 Iteration 90 RMS(Cart)= 0.00001137 RMS(Int)= 0.02220118 Iteration 91 RMS(Cart)= 0.00001134 RMS(Int)= 0.02218826 Iteration 92 RMS(Cart)= 0.00001130 RMS(Int)= 0.02217529 Iteration 93 RMS(Cart)= 0.00001126 RMS(Int)= 0.02216222 Iteration 94 RMS(Cart)= 0.00001122 RMS(Int)= 0.02214884 Iteration 95 RMS(Cart)= 0.00001118 RMS(Int)= 0.02213393 Iteration 96 RMS(Cart)= 0.00001114 RMS(Int)= 0.39750893 Iteration 97 RMS(Cart)= 0.01260297 RMS(Int)= 0.39729787 Iteration 98 RMS(Cart)= 0.00172849 RMS(Int)= 0.37219330 Iteration 99 RMS(Cart)= 0.00156751 RMS(Int)= 0.34703885 Iteration100 RMS(Cart)= 0.00145206 RMS(Int)= 0.32235420 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 7.38D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07688566 RMS(Int)= 0.03675742 Iteration 2 RMS(Cart)= 0.00124784 RMS(Int)= 0.03528873 Iteration 3 RMS(Cart)= 0.00112872 RMS(Int)= 0.03396051 Iteration 4 RMS(Cart)= 0.00102733 RMS(Int)= 0.03275212 Iteration 5 RMS(Cart)= 0.00094014 RMS(Int)= 0.03164700 Iteration 6 RMS(Cart)= 0.00086447 RMS(Int)= 0.03063168 Iteration 7 RMS(Cart)= 0.00079827 RMS(Int)= 0.02969504 Iteration 8 RMS(Cart)= 0.00073994 RMS(Int)= 0.02882782 Iteration 9 RMS(Cart)= 0.00068822 RMS(Int)= 0.02802224 Iteration 10 RMS(Cart)= 0.00064210 RMS(Int)= 0.02727169 Iteration 11 RMS(Cart)= 0.00060076 RMS(Int)= 0.02657050 Iteration 12 RMS(Cart)= 0.00056354 RMS(Int)= 0.02591381 Iteration 13 RMS(Cart)= 0.00052987 RMS(Int)= 0.02529738 Iteration 14 RMS(Cart)= 0.00049929 RMS(Int)= 0.02471754 Iteration 15 RMS(Cart)= 0.00047144 RMS(Int)= 0.02417105 Iteration 16 RMS(Cart)= 0.00044596 RMS(Int)= 0.02365506 Iteration 17 RMS(Cart)= 0.00042260 RMS(Int)= 0.02316704 Iteration 18 RMS(Cart)= 0.00040111 RMS(Int)= 0.02270476 Iteration 19 RMS(Cart)= 0.00038129 RMS(Int)= 0.02226622 Iteration 20 RMS(Cart)= 0.00036296 RMS(Int)= 0.02184961 Iteration 21 RMS(Cart)= 0.00034596 RMS(Int)= 0.02145332 Iteration 22 RMS(Cart)= 0.00033018 RMS(Int)= 0.02107590 Iteration 23 RMS(Cart)= 0.00031548 RMS(Int)= 0.02071601 Iteration 24 RMS(Cart)= 0.00030177 RMS(Int)= 0.02037246 Iteration 25 RMS(Cart)= 0.00028895 RMS(Int)= 0.02004416 Iteration 26 RMS(Cart)= 0.00027693 RMS(Int)= 0.01973010 Iteration 27 RMS(Cart)= 0.00026566 RMS(Int)= 0.01942935 Iteration 28 RMS(Cart)= 0.00025505 RMS(Int)= 0.01914106 Iteration 29 RMS(Cart)= 0.00024506 RMS(Int)= 0.01886442 Iteration 30 RMS(Cart)= 0.00023562 RMS(Int)= 0.01859867 Iteration 31 RMS(Cart)= 0.00022668 RMS(Int)= 0.01834306 Iteration 32 RMS(Cart)= 0.00021819 RMS(Int)= 0.01809683 Iteration 33 RMS(Cart)= 0.00021009 RMS(Int)= 0.01785914 Iteration 34 RMS(Cart)= 0.00020232 RMS(Int)= 0.01762889 Iteration 35 RMS(Cart)= 0.00000236 RMS(Int)= 0.01762632 Iteration 36 RMS(Cart)= 0.00000236 RMS(Int)= 0.01762376 Iteration 37 RMS(Cart)= 0.00000235 RMS(Int)= 0.01762121 Iteration 38 RMS(Cart)= 0.00000235 RMS(Int)= 0.01761865 Iteration 39 RMS(Cart)= 0.00000235 RMS(Int)= 0.01761610 Iteration 40 RMS(Cart)= 0.00000234 RMS(Int)= 0.01761356 Iteration 41 RMS(Cart)= 0.00000234 RMS(Int)= 0.01761102 Iteration 42 RMS(Cart)= 0.00000234 RMS(Int)= 0.01760848 Iteration 43 RMS(Cart)= 0.00000233 RMS(Int)= 0.01760595 Iteration 44 RMS(Cart)= 0.00000233 RMS(Int)= 0.01760342 Iteration 45 RMS(Cart)= 0.00000233 RMS(Int)= 0.01760089 Iteration 46 RMS(Cart)= 0.00000232 RMS(Int)= 0.01759837 Iteration 47 RMS(Cart)= 0.00000232 RMS(Int)= 0.01759585 Iteration 48 RMS(Cart)= 0.00000232 RMS(Int)= 0.01759334 Iteration 49 RMS(Cart)= 0.00000231 RMS(Int)= 0.01759082 Iteration 50 RMS(Cart)= 0.00000231 RMS(Int)= 0.01758832 Iteration 51 RMS(Cart)= 0.00000231 RMS(Int)= 0.01758581 Iteration 52 RMS(Cart)= 0.00000230 RMS(Int)= 0.01758331 Iteration 53 RMS(Cart)= 0.00000230 RMS(Int)= 0.01758082 Iteration 54 RMS(Cart)= 0.00000230 RMS(Int)= 0.01757833 Iteration 55 RMS(Cart)= 0.00000229 RMS(Int)= 0.01757584 Iteration 56 RMS(Cart)= 0.00000229 RMS(Int)= 0.01757335 Iteration 57 RMS(Cart)= 0.00000229 RMS(Int)= 0.01757087 Iteration 58 RMS(Cart)= 0.00000228 RMS(Int)= 0.01756840 Iteration 59 RMS(Cart)= 0.00000228 RMS(Int)= 0.01756592 Iteration 60 RMS(Cart)= 0.00000228 RMS(Int)= 0.01756345 Iteration 61 RMS(Cart)= 0.00000227 RMS(Int)= 0.01756099 Iteration 62 RMS(Cart)= 0.00000227 RMS(Int)= 0.01755852 Iteration 63 RMS(Cart)= 0.00000227 RMS(Int)= 0.01755607 Iteration 64 RMS(Cart)= 0.00000226 RMS(Int)= 0.01755361 Iteration 65 RMS(Cart)= 0.00000226 RMS(Int)= 0.01755116 Iteration 66 RMS(Cart)= 0.00000226 RMS(Int)= 0.01754871 Iteration 67 RMS(Cart)= 0.00000225 RMS(Int)= 0.01754627 Iteration 68 RMS(Cart)= 0.00000225 RMS(Int)= 0.01754383 Iteration 69 RMS(Cart)= 0.00000225 RMS(Int)= 0.01754139 Iteration 70 RMS(Cart)= 0.00000224 RMS(Int)= 0.01753896 Iteration 71 RMS(Cart)= 0.00000224 RMS(Int)= 0.01753653 Iteration 72 RMS(Cart)= 0.00000224 RMS(Int)= 0.01753410 Iteration 73 RMS(Cart)= 0.00000223 RMS(Int)= 0.01753168 Iteration 74 RMS(Cart)= 0.00000223 RMS(Int)= 0.01752926 Iteration 75 RMS(Cart)= 0.00000223 RMS(Int)= 0.01752685 Iteration 76 RMS(Cart)= 0.00000222 RMS(Int)= 0.01752444 Iteration 77 RMS(Cart)= 0.00000222 RMS(Int)= 0.01752203 Iteration 78 RMS(Cart)= 0.00000222 RMS(Int)= 0.01751963 Iteration 79 RMS(Cart)= 0.00000221 RMS(Int)= 0.01751722 Iteration 80 RMS(Cart)= 0.00000221 RMS(Int)= 0.01751483 Iteration 81 RMS(Cart)= 0.00000221 RMS(Int)= 0.01751243 Iteration 82 RMS(Cart)= 0.00000220 RMS(Int)= 0.01751004 Iteration 83 RMS(Cart)= 0.00000220 RMS(Int)= 0.01750766 Iteration 84 RMS(Cart)= 0.00000220 RMS(Int)= 0.01750528 Iteration 85 RMS(Cart)= 0.00000219 RMS(Int)= 0.01750290 Iteration 86 RMS(Cart)= 0.00000219 RMS(Int)= 0.01750052 Iteration 87 RMS(Cart)= 0.00000219 RMS(Int)= 0.01749815 Iteration 88 RMS(Cart)= 0.00000218 RMS(Int)= 0.01749578 Iteration 89 RMS(Cart)= 0.00000218 RMS(Int)= 0.01749341 Iteration 90 RMS(Cart)= 0.00000218 RMS(Int)= 0.01749105 Iteration 91 RMS(Cart)= 0.00000218 RMS(Int)= 0.01748869 Iteration 92 RMS(Cart)= 0.00000217 RMS(Int)= 0.01748634 Iteration 93 RMS(Cart)= 0.00000217 RMS(Int)= 0.01748399 Iteration 94 RMS(Cart)= 0.00000217 RMS(Int)= 0.01748164 Iteration 95 RMS(Cart)= 0.00000216 RMS(Int)= 0.01747930 Iteration 96 RMS(Cart)= 0.00000216 RMS(Int)= 0.01747695 Iteration 97 RMS(Cart)= 0.00000216 RMS(Int)= 0.01747462 Iteration 98 RMS(Cart)= 0.00000215 RMS(Int)= 0.01747228 Iteration 99 RMS(Cart)= 0.00000215 RMS(Int)= 0.01746995 Iteration100 RMS(Cart)= 0.00000215 RMS(Int)= 0.01746762 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07629235 RMS(Int)= 0.03230679 Iteration 2 RMS(Cart)= 0.00104340 RMS(Int)= 0.03106402 Iteration 3 RMS(Cart)= 0.00094535 RMS(Int)= 0.02993893 Iteration 4 RMS(Cart)= 0.00086185 RMS(Int)= 0.02891425 Iteration 5 RMS(Cart)= 0.00079000 RMS(Int)= 0.02797612 Iteration 6 RMS(Cart)= 0.00072759 RMS(Int)= 0.02711328 Iteration 7 RMS(Cart)= 0.00067294 RMS(Int)= 0.02631647 Iteration 8 RMS(Cart)= 0.00062475 RMS(Int)= 0.02557795 Iteration 9 RMS(Cart)= 0.00058197 RMS(Int)= 0.02489123 Iteration 10 RMS(Cart)= 0.00054379 RMS(Int)= 0.02425079 Iteration 11 RMS(Cart)= 0.00050953 RMS(Int)= 0.02365192 Iteration 12 RMS(Cart)= 0.00047864 RMS(Int)= 0.02309053 Iteration 13 RMS(Cart)= 0.00045068 RMS(Int)= 0.02256312 Iteration 14 RMS(Cart)= 0.00042527 RMS(Int)= 0.02206660 Iteration 15 RMS(Cart)= 0.00040208 RMS(Int)= 0.02159827 Iteration 16 RMS(Cart)= 0.00038086 RMS(Int)= 0.02115575 Iteration 17 RMS(Cart)= 0.00036138 RMS(Int)= 0.02073693 Iteration 18 RMS(Cart)= 0.00034345 RMS(Int)= 0.02033994 Iteration 19 RMS(Cart)= 0.00032689 RMS(Int)= 0.01996309 Iteration 20 RMS(Cart)= 0.00031157 RMS(Int)= 0.01960490 Iteration 21 RMS(Cart)= 0.00029736 RMS(Int)= 0.01926400 Iteration 22 RMS(Cart)= 0.00028416 RMS(Int)= 0.01893917 Iteration 23 RMS(Cart)= 0.00027185 RMS(Int)= 0.01862932 Iteration 24 RMS(Cart)= 0.00026037 RMS(Int)= 0.01833343 Iteration 25 RMS(Cart)= 0.00024964 RMS(Int)= 0.01805060 Iteration 26 RMS(Cart)= 0.00023958 RMS(Int)= 0.01777999 Iteration 27 RMS(Cart)= 0.00023015 RMS(Int)= 0.01752084 Iteration 28 RMS(Cart)= 0.00022129 RMS(Int)= 0.01727246 Iteration 29 RMS(Cart)= 0.00021295 RMS(Int)= 0.01703420 Iteration 30 RMS(Cart)= 0.00020509 RMS(Int)= 0.01680547 Iteration 31 RMS(Cart)= 0.00019768 RMS(Int)= 0.01658573 Iteration 32 RMS(Cart)= 0.00019068 RMS(Int)= 0.01637447 Iteration 33 RMS(Cart)= 0.00018405 RMS(Int)= 0.01617123 Iteration 34 RMS(Cart)= 0.00017778 RMS(Int)= 0.01597557 Iteration 35 RMS(Cart)= 0.00017184 RMS(Int)= 0.01578710 Iteration 36 RMS(Cart)= 0.00016619 RMS(Int)= 0.01560544 Iteration 37 RMS(Cart)= 0.00016083 RMS(Int)= 0.01543025 Iteration 38 RMS(Cart)= 0.00015573 RMS(Int)= 0.01526119 Iteration 39 RMS(Cart)= 0.00015088 RMS(Int)= 0.01509797 Iteration 40 RMS(Cart)= 0.00014626 RMS(Int)= 0.01494030 Iteration 41 RMS(Cart)= 0.00014185 RMS(Int)= 0.01478792 Iteration 42 RMS(Cart)= 0.00013765 RMS(Int)= 0.01464058 Iteration 43 RMS(Cart)= 0.00013363 RMS(Int)= 0.01449804 Iteration 44 RMS(Cart)= 0.00012978 RMS(Int)= 0.01436009 Iteration 45 RMS(Cart)= 0.00012611 RMS(Int)= 0.01422652 Iteration 46 RMS(Cart)= 0.00012259 RMS(Int)= 0.01409714 Iteration 47 RMS(Cart)= 0.00011922 RMS(Int)= 0.01397175 Iteration 48 RMS(Cart)= 0.00011599 RMS(Int)= 0.01385020 Iteration 49 RMS(Cart)= 0.00011288 RMS(Int)= 0.01373230 Iteration 50 RMS(Cart)= 0.00010991 RMS(Int)= 0.01361791 Iteration 51 RMS(Cart)= 0.00010704 RMS(Int)= 0.01350689 Iteration 52 RMS(Cart)= 0.00010429 RMS(Int)= 0.01339908 Iteration 53 RMS(Cart)= 0.00010164 RMS(Int)= 0.01329435 Iteration 54 RMS(Cart)= 0.00009909 RMS(Int)= 0.01319258 Iteration 55 RMS(Cart)= 0.00009664 RMS(Int)= 0.01309365 Iteration 56 RMS(Cart)= 0.00009427 RMS(Int)= 0.01299743 Iteration 57 RMS(Cart)= 0.00009198 RMS(Int)= 0.01290381 Iteration 58 RMS(Cart)= 0.00008977 RMS(Int)= 0.01281267 Iteration 59 RMS(Cart)= 0.00008763 RMS(Int)= 0.01272390 Iteration 60 RMS(Cart)= 0.00008556 RMS(Int)= 0.01263739 Iteration 61 RMS(Cart)= 0.00008356 RMS(Int)= 0.01255300 Iteration 62 RMS(Cart)= 0.00008161 RMS(Int)= 0.01247060 Iteration 63 RMS(Cart)= 0.00007971 RMS(Int)= 0.01239001 New curvilinear step failed, DQL= 4.44D+00 SP=-5.75D-03. ITry= 4 IFail=1 DXMaxC= 6.54D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07563982 RMS(Int)= 0.02805282 Iteration 2 RMS(Cart)= 0.00096244 RMS(Int)= 0.02688759 Iteration 3 RMS(Cart)= 0.00085680 RMS(Int)= 0.02585226 Iteration 4 RMS(Cart)= 0.00076951 RMS(Int)= 0.02492439 Iteration 5 RMS(Cart)= 0.00069638 RMS(Int)= 0.02408663 Iteration 6 RMS(Cart)= 0.00063435 RMS(Int)= 0.02332534 Iteration 7 RMS(Cart)= 0.00058117 RMS(Int)= 0.02262966 Iteration 8 RMS(Cart)= 0.00053516 RMS(Int)= 0.02199077 Iteration 9 RMS(Cart)= 0.00049500 RMS(Int)= 0.02140146 Iteration 10 RMS(Cart)= 0.00045970 RMS(Int)= 0.02085576 Iteration 11 RMS(Cart)= 0.00042845 RMS(Int)= 0.02034868 Iteration 12 RMS(Cart)= 0.00040062 RMS(Int)= 0.01987598 Iteration 13 RMS(Cart)= 0.00037570 RMS(Int)= 0.01943407 Iteration 14 RMS(Cart)= 0.00035328 RMS(Int)= 0.01901988 Iteration 15 RMS(Cart)= 0.00033300 RMS(Int)= 0.01863074 Iteration 16 RMS(Cart)= 0.00031460 RMS(Int)= 0.01826434 Iteration 17 RMS(Cart)= 0.00029782 RMS(Int)= 0.01791866 Iteration 18 RMS(Cart)= 0.00028248 RMS(Int)= 0.01759192 Iteration 19 RMS(Cart)= 0.00026841 RMS(Int)= 0.01728256 Iteration 20 RMS(Cart)= 0.00025545 RMS(Int)= 0.01698919 Iteration 21 RMS(Cart)= 0.00024350 RMS(Int)= 0.01671057 Iteration 22 RMS(Cart)= 0.00023243 RMS(Int)= 0.01644559 Iteration 23 RMS(Cart)= 0.00022217 RMS(Int)= 0.01619326 Iteration 24 RMS(Cart)= 0.00021262 RMS(Int)= 0.01595268 Iteration 25 RMS(Cart)= 0.00020373 RMS(Int)= 0.01572305 Iteration 26 RMS(Cart)= 0.00019543 RMS(Int)= 0.01550362 Iteration 27 RMS(Cart)= 0.00018766 RMS(Int)= 0.01529374 Iteration 28 RMS(Cart)= 0.00018038 RMS(Int)= 0.01509279 Iteration 29 RMS(Cart)= 0.00017355 RMS(Int)= 0.01490023 Iteration 30 RMS(Cart)= 0.00016712 RMS(Int)= 0.01471553 Iteration 31 RMS(Cart)= 0.00016107 RMS(Int)= 0.01453825 Iteration 32 RMS(Cart)= 0.00015537 RMS(Int)= 0.01436793 Iteration 33 RMS(Cart)= 0.00014998 RMS(Int)= 0.01420420 Iteration 34 RMS(Cart)= 0.00014488 RMS(Int)= 0.01404669 Iteration 35 RMS(Cart)= 0.00014006 RMS(Int)= 0.01389505 Iteration 36 RMS(Cart)= 0.00013549 RMS(Int)= 0.01374897 Iteration 37 RMS(Cart)= 0.00013115 RMS(Int)= 0.01360817 Iteration 38 RMS(Cart)= 0.00012703 RMS(Int)= 0.01347237 Iteration 39 RMS(Cart)= 0.00012311 RMS(Int)= 0.01334131 Iteration 40 RMS(Cart)= 0.00011938 RMS(Int)= 0.01321477 Iteration 41 RMS(Cart)= 0.00011583 RMS(Int)= 0.01309253 Iteration 42 RMS(Cart)= 0.00011244 RMS(Int)= 0.01297437 Iteration 43 RMS(Cart)= 0.00010920 RMS(Int)= 0.01286011 Iteration 44 RMS(Cart)= 0.00010611 RMS(Int)= 0.01274956 Iteration 45 RMS(Cart)= 0.00010316 RMS(Int)= 0.01264256 Iteration 46 RMS(Cart)= 0.00010033 RMS(Int)= 0.01253895 Iteration 47 RMS(Cart)= 0.00009763 RMS(Int)= 0.01243857 Iteration 48 RMS(Cart)= 0.00009503 RMS(Int)= 0.01234130 Iteration 49 RMS(Cart)= 0.00009255 RMS(Int)= 0.01224698 Iteration 50 RMS(Cart)= 0.00009016 RMS(Int)= 0.01215551 Iteration 51 RMS(Cart)= 0.00008787 RMS(Int)= 0.01206675 Iteration 52 RMS(Cart)= 0.00008567 RMS(Int)= 0.01198060 Iteration 53 RMS(Cart)= 0.00008356 RMS(Int)= 0.01189696 Iteration 54 RMS(Cart)= 0.00008152 RMS(Int)= 0.01181572 Iteration 55 RMS(Cart)= 0.00007956 RMS(Int)= 0.01173678 Iteration 56 RMS(Cart)= 0.00007768 RMS(Int)= 0.01166006 Iteration 57 RMS(Cart)= 0.00007586 RMS(Int)= 0.01158547 Iteration 58 RMS(Cart)= 0.00007411 RMS(Int)= 0.01151293 Iteration 59 RMS(Cart)= 0.00007242 RMS(Int)= 0.01144237 Iteration 60 RMS(Cart)= 0.00007079 RMS(Int)= 0.01137370 Iteration 61 RMS(Cart)= 0.00006921 RMS(Int)= 0.01130686 Iteration 62 RMS(Cart)= 0.00006769 RMS(Int)= 0.01124179 Iteration 63 RMS(Cart)= 0.00006623 RMS(Int)= 0.01117842 Iteration 64 RMS(Cart)= 0.00006481 RMS(Int)= 0.01111668 Iteration 65 RMS(Cart)= 0.00006343 RMS(Int)= 0.01105653 Iteration 66 RMS(Cart)= 0.00006211 RMS(Int)= 0.01099790 Iteration 67 RMS(Cart)= 0.00006082 RMS(Int)= 0.01094075 Iteration 68 RMS(Cart)= 0.00005958 RMS(Int)= 0.01088502 Iteration 69 RMS(Cart)= 0.00005837 RMS(Int)= 0.01083066 Iteration 70 RMS(Cart)= 0.00005720 RMS(Int)= 0.01077764 Iteration 71 RMS(Cart)= 0.00005607 RMS(Int)= 0.01072590 Iteration 72 RMS(Cart)= 0.00005497 RMS(Int)= 0.01067540 Iteration 73 RMS(Cart)= 0.00005390 RMS(Int)= 0.01062611 Iteration 74 RMS(Cart)= 0.00005287 RMS(Int)= 0.01057798 Iteration 75 RMS(Cart)= 0.00005187 RMS(Int)= 0.01053098 Iteration 76 RMS(Cart)= 0.00005089 RMS(Int)= 0.01048507 Iteration 77 RMS(Cart)= 0.00004995 RMS(Int)= 0.01044021 Iteration 78 RMS(Cart)= 0.00004903 RMS(Int)= 0.01039639 Iteration 79 RMS(Cart)= 0.00004813 RMS(Int)= 0.01035355 Iteration 80 RMS(Cart)= 0.00004726 RMS(Int)= 0.01031168 Iteration 81 RMS(Cart)= 0.00004642 RMS(Int)= 0.01027074 Iteration 82 RMS(Cart)= 0.00004560 RMS(Int)= 0.01023071 Iteration 83 RMS(Cart)= 0.00004480 RMS(Int)= 0.01019156 Iteration 84 RMS(Cart)= 0.00004402 RMS(Int)= 0.01015326 Iteration 85 RMS(Cart)= 0.00004326 RMS(Int)= 0.01011579 Iteration 86 RMS(Cart)= 0.00004252 RMS(Int)= 0.01007912 Iteration 87 RMS(Cart)= 0.00004181 RMS(Int)= 0.01004323 Iteration 88 RMS(Cart)= 0.00004110 RMS(Int)= 0.01000811 Iteration 89 RMS(Cart)= 0.00004042 RMS(Int)= 0.00997372 Iteration 90 RMS(Cart)= 0.00003976 RMS(Int)= 0.00994005 Iteration 91 RMS(Cart)= 0.00003911 RMS(Int)= 0.00990707 Iteration 92 RMS(Cart)= 0.00003848 RMS(Int)= 0.00987477 Iteration 93 RMS(Cart)= 0.00003786 RMS(Int)= 0.00984313 Iteration 94 RMS(Cart)= 0.00003726 RMS(Int)= 0.00981213 Iteration 95 RMS(Cart)= 0.00003667 RMS(Int)= 0.00978176 Iteration 96 RMS(Cart)= 0.00003610 RMS(Int)= 0.00975199 Iteration 97 RMS(Cart)= 0.00003554 RMS(Int)= 0.00972281 Iteration 98 RMS(Cart)= 0.00003499 RMS(Int)= 0.00969421 Iteration 99 RMS(Cart)= 0.00003446 RMS(Int)= 0.00966617 Iteration100 RMS(Cart)= 0.00003394 RMS(Int)= 0.00963867 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 6.36D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07495039 RMS(Int)= 0.02406437 Iteration 2 RMS(Cart)= 0.00353725 RMS(Int)= 0.01952329 Iteration 3 RMS(Cart)= 0.00334307 RMS(Int)= 0.01536913 Iteration 4 RMS(Cart)= 0.00328157 RMS(Int)= 0.01160082 Iteration 5 RMS(Cart)= 0.00328262 RMS(Int)= 0.00861018 Iteration 6 RMS(Cart)= 0.00308582 RMS(Int)= 0.00735030 Iteration 7 RMS(Cart)= 0.00072333 RMS(Int)= 0.00726889 Iteration 8 RMS(Cart)= 0.00006757 RMS(Int)= 0.00726783 Iteration 9 RMS(Cart)= 0.00000203 RMS(Int)= 0.00726783 Iteration 10 RMS(Cart)= 0.00000004 RMS(Int)= 0.00726783 ITry= 6 IFail=0 DXMaxC= 6.28D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99379 -0.01458 0.02111 -0.03696 0.00099 2.99478 R2 2.79609 0.00635 -0.06347 0.00971 -0.05861 2.73747 R3 2.05125 0.00473 -0.02372 0.00675 -0.02034 2.03090 R4 2.05148 0.00399 -0.02280 0.00421 -0.02069 2.03079 R5 3.07494 0.00659 0.04035 0.03421 0.05499 3.12993 R6 2.04291 0.00595 -0.03286 0.00721 -0.02926 2.01366 R7 2.03817 0.00726 -0.03153 0.01114 -0.02596 2.01221 R8 3.16314 0.00561 0.06951 0.04404 0.08469 3.24783 R9 3.17189 -0.00704 0.09047 0.00271 0.09146 3.26335 R10 2.09417 -0.00669 -0.00904 -0.01647 -0.01728 2.07689 R11 3.05721 -0.00648 0.05400 0.00133 0.04815 3.10535 R12 2.03809 0.00685 -0.03272 0.01072 -0.02736 2.01073 R13 2.05287 0.00579 -0.02886 0.00796 -0.02488 2.02799 R14 2.80536 0.00404 -0.05784 0.00968 -0.04797 2.75739 R15 2.06181 0.00142 -0.02183 0.00022 -0.02173 2.04009 R16 2.04837 0.00443 -0.02506 0.00578 -0.02217 2.02621 R17 2.75904 -0.02498 0.07581 -0.00910 0.07762 2.83665 R18 2.74719 0.00159 0.07347 0.02467 0.09437 2.84156 R19 2.02943 0.00537 -0.02215 0.00826 -0.01802 2.01141 R20 2.29509 -0.01647 -0.00909 -0.00815 -0.01317 2.28193 A1 1.88366 -0.00512 -0.01609 -0.03547 -0.03149 1.85218 A2 1.86518 0.00087 -0.02350 0.00870 -0.02115 1.84403 A3 1.92397 0.00320 -0.01156 0.01711 -0.00241 1.92157 A4 1.93607 0.00042 0.02002 0.00315 0.02418 1.96024 A5 1.94996 0.00183 -0.00237 0.01214 -0.00230 1.94766 A6 1.90314 -0.00121 0.03319 -0.00564 0.03025 1.93338 A7 1.92214 0.00139 0.01635 0.01200 0.02101 1.94315 A8 1.91292 0.00266 -0.00259 0.00888 -0.00046 1.91246 A9 1.95178 -0.00563 -0.00236 -0.02627 -0.01257 1.93921 A10 1.98602 -0.00179 -0.01327 -0.00698 -0.01229 1.97373 A11 1.82854 0.00322 -0.05618 0.01685 -0.05160 1.77694 A12 1.86100 -0.00021 0.05778 -0.00630 0.05415 1.91515 A13 2.01695 -0.00014 -0.09372 -0.02106 -0.10345 1.91350 A14 1.56677 0.00265 0.01092 0.02897 0.03508 1.60185 A15 1.39111 0.01061 0.05552 0.09828 0.14032 1.53144 A16 1.63149 -0.00033 0.04241 0.00115 0.04275 1.67424 A17 1.35051 0.01306 0.03312 0.11225 0.11004 1.46054 A18 2.81275 0.02563 0.18953 0.24254 0.31563 3.12838 A19 2.07311 -0.00216 0.08222 0.00794 0.08290 2.15601 A20 1.81463 0.00232 -0.06473 0.00346 -0.05659 1.75804 A21 1.91291 0.00130 -0.04882 0.00987 -0.04906 1.86386 A22 1.85600 -0.00443 -0.04692 -0.03000 -0.05991 1.79609 A23 1.92002 0.00294 0.01106 0.00549 0.01988 1.93989 A24 1.87411 -0.00015 0.06340 0.00064 0.06079 1.93490 A25 1.69989 -0.00321 -0.09577 -0.03945 -0.11453 1.58536 A26 1.88133 -0.00036 -0.02079 0.00490 -0.01477 1.86656 A27 1.97418 0.00134 0.01135 0.00857 0.01567 1.98985 A28 2.06229 0.00017 0.07804 0.00806 0.07204 2.13433 A29 1.96424 0.00079 -0.00139 0.00892 0.00072 1.96496 A30 1.87767 0.00100 0.02430 0.00615 0.02359 1.90126 A31 1.93195 0.00137 0.05865 0.01487 0.05625 1.98821 A32 1.94417 0.00607 0.03177 0.03667 0.04464 1.98881 A33 1.99980 0.00049 0.04200 0.01883 0.03504 2.03485 A34 2.04523 0.00356 0.02210 0.00085 0.02761 2.07284 A35 2.20579 -0.00389 0.03590 -0.00529 0.01534 2.22113 A36 2.00406 -0.00052 -0.07657 -0.00716 -0.08726 1.91679 A37 1.90073 -0.00580 -0.07971 -0.03169 -0.09813 1.80260 A38 2.10106 0.01289 0.01673 0.05125 0.03033 2.13140 A39 2.21989 -0.00619 0.02318 0.00106 0.00678 2.22668 D1 0.46121 0.00096 -0.04373 0.00690 -0.04857 0.41263 D2 2.65887 0.00154 -0.05093 0.01276 -0.04972 2.60915 D3 -1.56438 -0.00048 0.01700 -0.00554 0.00958 -1.55480 D4 2.54453 -0.00079 -0.04211 -0.00347 -0.04735 2.49719 D5 -1.54099 -0.00021 -0.04931 0.00239 -0.04849 -1.58948 D6 0.51894 -0.00223 0.01863 -0.01592 0.01080 0.52975 D7 -1.67276 0.00001 -0.02249 0.00415 -0.02486 -1.69762 D8 0.52491 0.00059 -0.02969 0.01001 -0.02601 0.49890 D9 2.58484 -0.00144 0.03825 -0.00830 0.03329 2.61813 D10 -1.51328 -0.00723 -0.08019 -0.06372 -0.11433 -1.62761 D11 0.73333 -0.00062 0.03209 0.00272 0.03217 0.76550 D12 2.73211 -0.00548 -0.05372 -0.05498 -0.08326 2.64885 D13 -1.30447 0.00113 0.05856 0.01146 0.06324 -1.24123 D14 0.60462 -0.00550 -0.10737 -0.05845 -0.13889 0.46573 D15 2.85123 0.00111 0.00491 0.00799 0.00761 2.85884 D16 0.29455 -0.00043 0.03338 -0.00617 0.03146 0.32601 D17 -1.34160 -0.00133 -0.02124 -0.02075 -0.02424 -1.36585 D18 1.52579 0.02091 0.16249 0.18848 0.23968 1.76547 D19 -1.86112 -0.00369 0.03368 -0.02200 0.02496 -1.83615 D20 2.78591 -0.00459 -0.02094 -0.03659 -0.03074 2.75517 D21 -0.62988 0.01765 0.16280 0.17265 0.23318 -0.39670 D22 2.39610 -0.00451 0.00608 -0.02130 -0.00243 2.39367 D23 0.75995 -0.00542 -0.04854 -0.03589 -0.05814 0.70181 D24 -2.65585 0.01683 0.13519 0.17335 0.20578 -2.45006 D25 -0.32156 -0.00118 -0.05136 -0.01068 -0.06273 -0.38429 D26 -2.37877 0.00396 0.00412 0.02045 0.01401 -2.36476 D27 1.90533 0.00240 -0.01010 0.01367 -0.00858 1.89675 D28 1.27383 0.00160 -0.01783 0.02052 -0.01709 1.25674 D29 -0.78337 0.00675 0.03765 0.05166 0.05965 -0.72373 D30 -2.78247 0.00518 0.02343 0.04487 0.03706 -2.74540 D31 -1.57704 -0.02123 -0.19463 -0.19914 -0.29643 -1.87347 D32 2.64894 -0.01608 -0.13916 -0.16800 -0.21969 2.42925 D33 0.64985 -0.01765 -0.15338 -0.17479 -0.24228 0.40758 D34 1.15518 -0.00304 0.02211 -0.03767 -0.00186 1.15332 D35 -2.33043 -0.00242 -0.14835 0.01593 -0.13556 -2.46599 D36 -0.86238 -0.00307 0.11548 -0.01849 0.09668 -0.76569 D37 1.93519 -0.00245 -0.05499 0.03511 -0.03701 1.89818 D38 0.18506 -0.00006 0.09029 -0.01544 0.07785 0.26292 D39 2.98263 0.00056 -0.08018 0.03816 -0.05584 2.92679 D40 -0.42533 0.00158 0.06513 0.01962 0.07346 -0.35187 D41 -2.56831 0.00301 0.03452 0.02726 0.04773 -2.52058 D42 1.64126 0.00121 0.01108 0.01122 0.01877 1.66003 D43 1.61011 -0.00011 0.00079 0.00604 -0.00034 1.60977 D44 -0.53287 0.00133 -0.02982 0.01367 -0.02607 -0.55894 D45 -2.60648 -0.00048 -0.05326 -0.00237 -0.05503 -2.66151 D46 -2.64888 -0.00124 0.05633 -0.00689 0.04735 -2.60153 D47 1.49132 0.00020 0.02572 0.00075 0.02163 1.51295 D48 -0.58229 -0.00161 0.00228 -0.01529 -0.00733 -0.58962 D49 1.38378 0.00594 0.02168 0.04123 0.05578 1.43956 D50 -0.83245 -0.00396 -0.08835 -0.03715 -0.10049 -0.93294 D51 -2.89627 0.00349 -0.02716 0.02463 -0.01469 -2.91096 D52 1.17068 -0.00641 -0.13719 -0.05375 -0.17096 0.99973 D53 -0.69047 0.00587 0.06664 0.04956 0.09606 -0.59441 D54 -2.90670 -0.00403 -0.04339 -0.02881 -0.06021 -2.96691 D55 -0.94714 -0.00182 0.01909 -0.03600 0.00506 -0.94208 D56 2.46127 0.00211 0.16251 0.01899 0.18068 2.64195 D57 1.26281 0.00570 0.14633 0.03163 0.16735 1.43016 D58 -1.61196 0.00964 0.28975 0.08663 0.34297 -1.26899 D59 -0.13718 0.00045 -0.07165 0.03003 -0.05004 -0.18722 D60 -2.90489 -0.00504 0.11470 -0.04014 0.08969 -2.81520 D61 2.76834 -0.00364 -0.19456 -0.01851 -0.18462 2.58372 D62 0.00064 -0.00913 -0.00821 -0.08868 -0.04489 -0.04425 Item Value Threshold Converged? Maximum Force 0.025631 0.000450 NO RMS Force 0.006961 0.000300 NO Maximum Displacement 0.627720 0.001800 NO RMS Displacement 0.089296 0.001200 NO Predicted change in Energy=-4.239649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009606 0.097169 -0.073757 2 6 0 -0.057319 0.082549 1.509533 3 6 0 1.448984 -0.096084 2.174688 4 6 0 2.646341 0.307360 1.009603 5 6 0 2.379679 0.283500 -0.611724 6 6 0 1.229967 -0.596668 -0.431209 7 6 0 1.464964 -1.857444 0.348855 8 6 0 1.449679 -1.792379 1.851058 9 8 0 1.910710 -2.593973 2.627627 10 1 0 1.996993 -2.722586 0.030410 11 1 0 3.294898 -0.051247 -1.076250 12 1 0 2.108651 1.235742 -1.023354 13 1 0 3.335374 -0.491378 1.148949 14 1 0 3.076354 1.241139 1.317550 15 1 0 1.444912 0.986027 2.366826 16 1 0 -0.565310 0.953825 1.853465 17 1 0 -0.556874 -0.788361 1.864214 18 1 0 -0.868975 -0.425049 -0.405993 19 1 0 0.010290 1.109638 -0.433997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584771 0.000000 3 C 2.676688 1.656287 0.000000 4 C 2.858360 2.758668 1.718678 0.000000 5 C 2.437494 3.237140 2.962156 1.643283 0.000000 6 C 1.448607 2.425886 2.662565 2.213441 1.459151 7 C 2.473293 2.725453 2.536989 2.553158 2.518543 8 C 3.057632 2.429616 1.726891 2.559091 3.352532 9 O 4.260741 3.505288 2.580271 3.402483 4.358117 10 H 3.451315 3.778463 3.434641 3.249776 3.097634 11 H 3.438046 4.235745 3.738717 2.213596 1.079567 12 H 2.569840 3.526585 3.526527 2.298677 1.072222 13 H 3.591954 3.459737 2.183315 1.064033 2.147967 14 H 3.556593 3.346505 2.274024 1.073166 2.263742 15 H 2.967595 1.951390 1.099044 1.935478 3.199858 16 H 2.185994 1.065582 2.294095 3.383005 3.898647 17 H 2.204720 1.064818 2.144552 3.491640 3.987794 18 H 1.074707 2.141420 3.484403 3.859764 3.331384 19 H 1.074648 2.199271 3.213852 3.110690 2.515570 6 7 8 9 10 6 C 0.000000 7 C 1.501093 0.000000 8 C 2.585873 1.503690 0.000000 9 O 3.716062 2.435974 1.207544 0.000000 10 H 2.306718 1.064393 2.116507 2.601831 0.000000 11 H 2.231031 2.939715 3.873693 4.701078 3.169432 12 H 2.116707 3.444574 4.226820 5.294862 4.097712 13 H 2.634525 2.450453 2.396122 2.938887 2.832081 14 H 3.137649 3.624385 3.483236 4.217002 4.304981 15 H 3.221820 3.486824 2.825876 3.619584 4.417855 16 H 3.293445 3.780092 3.406144 4.395096 4.837863 17 H 2.915221 2.743553 2.243764 3.151508 3.691382 18 H 2.106097 2.840567 3.512837 4.651208 3.699039 19 H 2.097403 3.395955 3.964217 5.167386 4.341497 11 12 13 14 15 11 H 0.000000 12 H 1.751091 0.000000 13 H 2.268670 3.034254 0.000000 14 H 2.729158 2.533044 1.759867 0.000000 15 H 4.043903 3.463557 2.690687 1.956442 0.000000 16 H 4.949202 3.937719 4.219039 3.692082 2.074987 17 H 4.901612 4.420415 3.968550 4.197387 2.721804 18 H 4.234006 3.464912 4.483168 4.616536 3.877336 19 H 3.542427 2.183200 4.015614 3.533548 3.149291 16 17 18 19 16 H 0.000000 17 H 1.742239 0.000000 18 H 2.664330 2.320182 0.000000 19 H 2.363911 3.034114 1.768942 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.378992 1.079266 0.612016 2 6 0 -0.254545 1.661244 -0.341095 3 6 0 0.523281 0.452212 -1.163602 4 6 0 -0.438169 -0.972218 -1.141975 5 6 0 -1.603187 -1.264058 -0.020395 6 6 0 -1.002667 -0.292236 0.887381 7 6 0 0.454810 -0.473691 1.197400 8 6 0 1.472651 0.047590 0.221003 9 8 0 2.635917 -0.264237 0.133035 10 1 0 0.894573 -1.223845 1.811248 11 1 0 -1.589191 -2.324935 0.179127 12 1 0 -2.589451 -0.981659 -0.332153 13 1 0 0.298965 -1.705310 -0.915311 14 1 0 -0.816715 -1.105881 -2.137225 15 1 0 -0.092933 0.708973 -2.036673 16 1 0 -0.677595 2.398585 -0.983606 17 1 0 0.541637 2.089082 0.221830 18 1 0 -1.357896 1.693102 1.493921 19 1 0 -2.337816 1.137138 0.130170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6117531 1.6205157 1.4766876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 446.0597038421 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 9.07D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998719 -0.050603 -0.000185 0.000513 Ang= -5.80 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) = -385.940690609 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0047 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 -0.012510032 0.004838080 0.030020077 2 6 0.032148451 -0.007641377 -0.017678394 3 6 -0.027162507 0.019464897 -0.112740208 4 6 -0.016729684 0.000279142 0.004574933 5 6 0.005250792 -0.005366577 0.012054714 6 6 0.017255923 -0.075197620 0.050046933 7 6 -0.029169964 0.035166810 -0.006654199 8 6 0.039006578 0.024260338 0.009242285 9 8 -0.019280838 0.000248356 -0.013021127 10 1 0.013550814 -0.003288996 -0.010091016 11 1 0.003158456 -0.008564255 -0.002296261 12 1 -0.002705495 0.011346510 -0.003283728 13 1 0.017739985 -0.005947710 0.000803566 14 1 0.007175754 0.014303434 -0.000524256 15 1 0.009887676 -0.015770429 0.064794010 16 1 -0.007460838 0.013191583 0.004762201 17 1 -0.019103492 -0.007636913 0.003777923 18 1 -0.008061647 -0.003648287 -0.009381163 19 1 -0.002989931 0.009963012 -0.004406288 ------------------------------------------------------------------- Cartesian Forces: Max 0.112740208 RMS 0.025411834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054465209 RMS 0.010558148 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.55D-02 DEPred=-4.24D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0317D+00 Trust test= 8.38D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00366 0.00476 0.01714 0.01868 Eigenvalues --- 0.02123 0.02409 0.03110 0.03345 0.03624 Eigenvalues --- 0.04345 0.04554 0.05149 0.05386 0.05776 Eigenvalues --- 0.06035 0.06372 0.07140 0.07523 0.07949 Eigenvalues --- 0.08170 0.09141 0.09763 0.10588 0.12064 Eigenvalues --- 0.12768 0.15217 0.15779 0.17225 0.20786 Eigenvalues --- 0.21409 0.23394 0.23896 0.25252 0.25875 Eigenvalues --- 0.27384 0.27955 0.29468 0.31159 0.31331 Eigenvalues --- 0.31581 0.31836 0.32001 0.32018 0.32031 Eigenvalues --- 0.32339 0.33220 0.36277 0.49286 0.72500 Eigenvalues --- 1.05820 RFO step: Lambda=-3.78124070D-02 EMin= 2.31339641D-03 Quartic linear search produced a step of 0.41298. Iteration 1 RMS(Cart)= 0.00477315 RMS(Int)= 0.40784859 Iteration 2 RMS(Cart)= 0.03739349 RMS(Int)= 0.40263437 Iteration 3 RMS(Cart)= 0.00891979 RMS(Int)= 0.38319840 Iteration 4 RMS(Cart)= 0.00645106 RMS(Int)= 0.36106401 Iteration 5 RMS(Cart)= 0.00617755 RMS(Int)= 0.33936781 Iteration 6 RMS(Cart)= 0.00566559 RMS(Int)= 0.31907019 Iteration 7 RMS(Cart)= 0.00521794 RMS(Int)= 0.29988577 Iteration 8 RMS(Cart)= 0.00499109 RMS(Int)= 0.28145843 Iteration 9 RMS(Cart)= 0.00507830 RMS(Int)= 0.26345151 Iteration 10 RMS(Cart)= 0.00532580 RMS(Int)= 0.24592716 Iteration 11 RMS(Cart)= 0.00503301 RMS(Int)= 0.23083894 Iteration 12 RMS(Cart)= 0.00290286 RMS(Int)= 0.22363652 Iteration 13 RMS(Cart)= 0.00114434 RMS(Int)= 0.22116422 Iteration 14 RMS(Cart)= 0.00089460 RMS(Int)= 0.21925001 Iteration 15 RMS(Cart)= 0.00081852 RMS(Int)= 0.21749089 Iteration 16 RMS(Cart)= 0.00078675 RMS(Int)= 0.21578559 Iteration 17 RMS(Cart)= 0.00077275 RMS(Int)= 0.21409195 Iteration 18 RMS(Cart)= 0.00076788 RMS(Int)= 0.21238578 Iteration 19 RMS(Cart)= 0.00076858 RMS(Int)= 0.21064853 Iteration 20 RMS(Cart)= 0.00077318 RMS(Int)= 0.20886134 Iteration 21 RMS(Cart)= 0.00078098 RMS(Int)= 0.20699943 Iteration 22 RMS(Cart)= 0.00079181 RMS(Int)= 0.20502168 Iteration 23 RMS(Cart)= 0.00080618 RMS(Int)= 0.20284087 Iteration 24 RMS(Cart)= 0.00082582 RMS(Int)= 0.20019029 Iteration 25 RMS(Cart)= 0.00085715 RMS(Int)= 0.19484675 New curvilinear step failed, DQL= 4.44D+00 SP=-2.80D-02. ITry= 1 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00473561 RMS(Int)= 0.40732300 Iteration 2 RMS(Cart)= 0.03603407 RMS(Int)= 0.40236521 Iteration 3 RMS(Cart)= 0.00780523 RMS(Int)= 0.38250482 Iteration 4 RMS(Cart)= 0.00605394 RMS(Int)= 0.36003690 Iteration 5 RMS(Cart)= 0.00583356 RMS(Int)= 0.33789763 Iteration 6 RMS(Cart)= 0.00536994 RMS(Int)= 0.31702490 Iteration 7 RMS(Cart)= 0.00496784 RMS(Int)= 0.29716753 Iteration 8 RMS(Cart)= 0.00479621 RMS(Int)= 0.27801866 Iteration 9 RMS(Cart)= 0.00492847 RMS(Int)= 0.25936520 Iteration 10 RMS(Cart)= 0.00509593 RMS(Int)= 0.24171564 Iteration 11 RMS(Cart)= 0.00435083 RMS(Int)= 0.22839048 Iteration 12 RMS(Cart)= 0.00190810 RMS(Int)= 0.22372963 Iteration 13 RMS(Cart)= 0.00099517 RMS(Int)= 0.22146396 Iteration 14 RMS(Cart)= 0.00083553 RMS(Int)= 0.21956976 Iteration 15 RMS(Cart)= 0.00077924 RMS(Int)= 0.21779432 Iteration 16 RMS(Cart)= 0.00075443 RMS(Int)= 0.21606072 Iteration 17 RMS(Cart)= 0.00074338 RMS(Int)= 0.21433339 Iteration 18 RMS(Cart)= 0.00073981 RMS(Int)= 0.21259003 Iteration 19 RMS(Cart)= 0.00074098 RMS(Int)= 0.21081199 Iteration 20 RMS(Cart)= 0.00074563 RMS(Int)= 0.20897861 Iteration 21 RMS(Cart)= 0.00075325 RMS(Int)= 0.20706036 Iteration 22 RMS(Cart)= 0.00076386 RMS(Int)= 0.20500387 Iteration 23 RMS(Cart)= 0.00077826 RMS(Int)= 0.20268227 Iteration 24 RMS(Cart)= 0.00079905 RMS(Int)= 0.19960479 Iteration 25 RMS(Cart)= 0.00083748 RMS(Int)= 0.13615375 New curvilinear step failed, DQL= 4.44D+00 SP=-1.61D-02. ITry= 2 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00466681 RMS(Int)= 0.40683775 Iteration 2 RMS(Cart)= 0.03460868 RMS(Int)= 0.40209420 Iteration 3 RMS(Cart)= 0.00691869 RMS(Int)= 0.38193736 Iteration 4 RMS(Cart)= 0.00563897 RMS(Int)= 0.35916195 Iteration 5 RMS(Cart)= 0.00546689 RMS(Int)= 0.33658590 Iteration 6 RMS(Cart)= 0.00504913 RMS(Int)= 0.31514803 Iteration 7 RMS(Cart)= 0.00469165 RMS(Int)= 0.29463607 Iteration 8 RMS(Cart)= 0.00457234 RMS(Int)= 0.27481076 Iteration 9 RMS(Cart)= 0.00473040 RMS(Int)= 0.25564548 Iteration 10 RMS(Cart)= 0.00475381 RMS(Int)= 0.23830409 Iteration 11 RMS(Cart)= 0.00350874 RMS(Int)= 0.22744542 Iteration 12 RMS(Cart)= 0.00131950 RMS(Int)= 0.22414947 Iteration 13 RMS(Cart)= 0.00088460 RMS(Int)= 0.22200954 Iteration 14 RMS(Cart)= 0.00077958 RMS(Int)= 0.22012575 Iteration 15 RMS(Cart)= 0.00073813 RMS(Int)= 0.21833254 Iteration 16 RMS(Cart)= 0.00071908 RMS(Int)= 0.21657065 Iteration 17 RMS(Cart)= 0.00071064 RMS(Int)= 0.21480966 Iteration 18 RMS(Cart)= 0.00070828 RMS(Int)= 0.21302863 Iteration 19 RMS(Cart)= 0.00070996 RMS(Int)= 0.21120820 Iteration 20 RMS(Cart)= 0.00071474 RMS(Int)= 0.20932480 Iteration 21 RMS(Cart)= 0.00072232 RMS(Int)= 0.20734157 Iteration 22 RMS(Cart)= 0.00073294 RMS(Int)= 0.20518490 Iteration 23 RMS(Cart)= 0.00074781 RMS(Int)= 0.20265033 Iteration 24 RMS(Cart)= 0.00077113 RMS(Int)= 0.19854194 Iteration 25 RMS(Cart)= 0.00082898 RMS(Int)= 0.21234568 New curvilinear step failed, DQL= 4.44D+00 SP=-4.83D-03. ITry= 3 IFail=1 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00456767 RMS(Int)= 0.40638479 Iteration 2 RMS(Cart)= 0.03313933 RMS(Int)= 0.40184087 Iteration 3 RMS(Cart)= 0.00619062 RMS(Int)= 0.38151038 Iteration 4 RMS(Cart)= 0.00520456 RMS(Int)= 0.35845867 Iteration 5 RMS(Cart)= 0.00507743 RMS(Int)= 0.33545675 Iteration 6 RMS(Cart)= 0.00470341 RMS(Int)= 0.31346961 Iteration 7 RMS(Cart)= 0.00439001 RMS(Int)= 0.29233018 Iteration 8 RMS(Cart)= 0.00431886 RMS(Int)= 0.27189061 Iteration 9 RMS(Cart)= 0.00447883 RMS(Int)= 0.25239441 Iteration 10 RMS(Cart)= 0.00429499 RMS(Int)= 0.23589766 Iteration 11 RMS(Cart)= 0.00261552 RMS(Int)= 0.22776461 Iteration 12 RMS(Cart)= 0.00103872 RMS(Int)= 0.22502006 Iteration 13 RMS(Cart)= 0.00079805 RMS(Int)= 0.22294735 Iteration 14 RMS(Cart)= 0.00072546 RMS(Int)= 0.22106263 Iteration 15 RMS(Cart)= 0.00069448 RMS(Int)= 0.21924873 Iteration 16 RMS(Cart)= 0.00067990 RMS(Int)= 0.21745796 Iteration 17 RMS(Cart)= 0.00067361 RMS(Int)= 0.21566336 Iteration 18 RMS(Cart)= 0.00067231 RMS(Int)= 0.21384452 Iteration 19 RMS(Cart)= 0.00067448 RMS(Int)= 0.21198063 Iteration 20 RMS(Cart)= 0.00067945 RMS(Int)= 0.21004382 Iteration 21 RMS(Cart)= 0.00068711 RMS(Int)= 0.20798626 Iteration 22 RMS(Cart)= 0.00069796 RMS(Int)= 0.20570069 Iteration 23 RMS(Cart)= 0.00071384 RMS(Int)= 0.20281864 Iteration 24 RMS(Cart)= 0.00074208 RMS(Int)= 0.19340124 New curvilinear step failed, DQL= 4.44D+00 SP=-2.42D-02. ITry= 4 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00446081 RMS(Int)= 0.40596228 Iteration 2 RMS(Cart)= 0.03169901 RMS(Int)= 0.40159448 Iteration 3 RMS(Cart)= 0.00554323 RMS(Int)= 0.38117549 Iteration 4 RMS(Cart)= 0.00475160 RMS(Int)= 0.35787704 Iteration 5 RMS(Cart)= 0.00466471 RMS(Int)= 0.33446787 Iteration 6 RMS(Cart)= 0.00433278 RMS(Int)= 0.31195619 Iteration 7 RMS(Cart)= 0.00406335 RMS(Int)= 0.29022823 Iteration 8 RMS(Cart)= 0.00403570 RMS(Int)= 0.26925934 Iteration 9 RMS(Cart)= 0.00416958 RMS(Int)= 0.24967746 Iteration 10 RMS(Cart)= 0.00372198 RMS(Int)= 0.23465845 Iteration 11 RMS(Cart)= 0.00181243 RMS(Int)= 0.22895171 Iteration 12 RMS(Cart)= 0.00088160 RMS(Int)= 0.22644391 Iteration 13 RMS(Cart)= 0.00072689 RMS(Int)= 0.22439950 Iteration 14 RMS(Cart)= 0.00067344 RMS(Int)= 0.22250418 Iteration 15 RMS(Cart)= 0.00064946 RMS(Int)= 0.22066711 Iteration 16 RMS(Cart)= 0.00063805 RMS(Int)= 0.21884755 Iteration 17 RMS(Cart)= 0.00063333 RMS(Int)= 0.21702053 Iteration 18 RMS(Cart)= 0.00063281 RMS(Int)= 0.21516541 Iteration 19 RMS(Cart)= 0.00063533 RMS(Int)= 0.21325926 Iteration 20 RMS(Cart)= 0.00064042 RMS(Int)= 0.21126865 Iteration 21 RMS(Cart)= 0.00064814 RMS(Int)= 0.20913092 Iteration 22 RMS(Cart)= 0.00065928 RMS(Int)= 0.20668675 Iteration 23 RMS(Cart)= 0.00067655 RMS(Int)= 0.20320766 Iteration 24 RMS(Cart)= 0.00071380 RMS(Int)= 0.20063779 New curvilinear step failed, DQL= 4.44D+00 SP=-8.84D-01. ITry= 5 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00433513 RMS(Int)= 0.40545599 Iteration 2 RMS(Cart)= 0.02984434 RMS(Int)= 0.40069570 Iteration 3 RMS(Cart)= 0.00375249 RMS(Int)= 0.40025384 Iteration 4 RMS(Cart)= 0.00090721 RMS(Int)= 0.40019538 Iteration 5 RMS(Cart)= 0.00023259 RMS(Int)= 0.40018693 Iteration 6 RMS(Cart)= 0.00006549 RMS(Int)= 0.40018485 Iteration 7 RMS(Cart)= 0.00002930 RMS(Int)= 0.40018355 Iteration 8 RMS(Cart)= 0.00002374 RMS(Int)= 0.40018239 Iteration 9 RMS(Cart)= 0.00002247 RMS(Int)= 0.40018129 Iteration 10 RMS(Cart)= 0.00002171 RMS(Int)= 0.40018026 Iteration 11 RMS(Cart)= 0.00002104 RMS(Int)= 0.40017930 Iteration 12 RMS(Cart)= 0.00002041 RMS(Int)= 0.40017840 Iteration 13 RMS(Cart)= 0.00001980 RMS(Int)= 0.40017755 Iteration 14 RMS(Cart)= 0.00001921 RMS(Int)= 0.40017676 Iteration 15 RMS(Cart)= 0.00001864 RMS(Int)= 0.40017602 Iteration 16 RMS(Cart)= 0.00001808 RMS(Int)= 0.40017533 Iteration 17 RMS(Cart)= 0.00001754 RMS(Int)= 0.40017468 Iteration 18 RMS(Cart)= 0.00001702 RMS(Int)= 0.40017408 Iteration 19 RMS(Cart)= 0.00001651 RMS(Int)= 0.40017352 Iteration 20 RMS(Cart)= 0.00001602 RMS(Int)= 0.40017299 Iteration 21 RMS(Cart)= 0.00001554 RMS(Int)= 0.40017250 Iteration 22 RMS(Cart)= 0.00001507 RMS(Int)= 0.40017204 Iteration 23 RMS(Cart)= 0.00001462 RMS(Int)= 0.40017161 Iteration 24 RMS(Cart)= 0.00001419 RMS(Int)= 0.40017121 Iteration 25 RMS(Cart)= 0.00001376 RMS(Int)= 0.40017083 Iteration 26 RMS(Cart)= 0.00001335 RMS(Int)= 0.40017049 Iteration 27 RMS(Cart)= 0.00001295 RMS(Int)= 0.40017016 Iteration 28 RMS(Cart)= 0.00001257 RMS(Int)= 0.40016986 Iteration 29 RMS(Cart)= 0.00001219 RMS(Int)= 0.40016958 Iteration 30 RMS(Cart)= 0.00001183 RMS(Int)= 0.40016932 Iteration 31 RMS(Cart)= 0.00001147 RMS(Int)= 0.40016908 Iteration 32 RMS(Cart)= 0.00001113 RMS(Int)= 0.40016885 Iteration 33 RMS(Cart)= 0.00001080 RMS(Int)= 0.40016864 Iteration 34 RMS(Cart)= 0.00001047 RMS(Int)= 0.40016844 Iteration 35 RMS(Cart)= 0.00001016 RMS(Int)= 0.40016826 Iteration 36 RMS(Cart)= 0.00000986 RMS(Int)= 0.40016810 Iteration 37 RMS(Cart)= 0.00000956 RMS(Int)= 0.40016794 Iteration 38 RMS(Cart)= 0.00000928 RMS(Int)= 0.40016780 Iteration 39 RMS(Cart)= 0.00000900 RMS(Int)= 0.40016766 Iteration 40 RMS(Cart)= 0.00000873 RMS(Int)= 0.40016754 Iteration 41 RMS(Cart)= 0.00000847 RMS(Int)= 0.40016743 Iteration 42 RMS(Cart)= 0.00000822 RMS(Int)= 0.40016732 Iteration 43 RMS(Cart)= 0.00000797 RMS(Int)= 0.40016722 Iteration 44 RMS(Cart)= 0.00000773 RMS(Int)= 0.40016714 Iteration 45 RMS(Cart)= 0.00000750 RMS(Int)= 0.40016705 Iteration 46 RMS(Cart)= 0.00000728 RMS(Int)= 0.40016698 Iteration 47 RMS(Cart)= 0.00000706 RMS(Int)= 0.40016691 Iteration 48 RMS(Cart)= 0.00000685 RMS(Int)= 0.40016685 Iteration 49 RMS(Cart)= 0.00000664 RMS(Int)= 0.40016679 Iteration 50 RMS(Cart)= 0.00000645 RMS(Int)= 0.40016674 Iteration 51 RMS(Cart)= 0.00000625 RMS(Int)= 0.40016669 Iteration 52 RMS(Cart)= 0.00000607 RMS(Int)= 0.40016664 Iteration 53 RMS(Cart)= 0.00000588 RMS(Int)= 0.40016660 Iteration 54 RMS(Cart)= 0.00000571 RMS(Int)= 0.40016657 Iteration 55 RMS(Cart)= 0.00000554 RMS(Int)= 0.40016654 Iteration 56 RMS(Cart)= 0.00000537 RMS(Int)= 0.40016651 Iteration 57 RMS(Cart)= 0.00000521 RMS(Int)= 0.40016648 Iteration 58 RMS(Cart)= 0.00000506 RMS(Int)= 0.40016646 Iteration 59 RMS(Cart)= 0.00000490 RMS(Int)= 0.40016644 Iteration 60 RMS(Cart)= 0.00000476 RMS(Int)= 0.40016642 Iteration 61 RMS(Cart)= 0.00000462 RMS(Int)= 0.40016640 Iteration 62 RMS(Cart)= 0.00000448 RMS(Int)= 0.40016639 Iteration 63 RMS(Cart)= 0.00000434 RMS(Int)= 0.40016638 Iteration 64 RMS(Cart)= 0.00000421 RMS(Int)= 0.40016637 Iteration 65 RMS(Cart)= 0.00000409 RMS(Int)= 0.40016636 Iteration 66 RMS(Cart)= 0.00000397 RMS(Int)= 0.40016635 Iteration 67 RMS(Cart)= 0.00000385 RMS(Int)= 0.40016635 Iteration 68 RMS(Cart)= 0.00000373 RMS(Int)= 0.40016634 Iteration 69 RMS(Cart)= 0.00000362 RMS(Int)= 0.40016634 Iteration 70 RMS(Cart)= 0.00000351 RMS(Int)= 0.40016634 Iteration 71 RMS(Cart)= 0.00000341 RMS(Int)= 0.40016634 Iteration 72 RMS(Cart)= 0.00000331 RMS(Int)= 0.40016634 Iteration 73 RMS(Cart)= 0.00000321 RMS(Int)= 0.40016634 Iteration 74 RMS(Cart)= 0.00000311 RMS(Int)= 0.40016634 Iteration 75 RMS(Cart)= 0.00000302 RMS(Int)= 0.40016634 Iteration 76 RMS(Cart)= 0.00000293 RMS(Int)= 0.40016634 Iteration 77 RMS(Cart)= 0.00000284 RMS(Int)= 0.40016635 Iteration 78 RMS(Cart)= 0.00000275 RMS(Int)= 0.40016635 Iteration 79 RMS(Cart)= 0.00000267 RMS(Int)= 0.40016635 Iteration 80 RMS(Cart)= 0.00000259 RMS(Int)= 0.40016636 Iteration 81 RMS(Cart)= 0.00000252 RMS(Int)= 0.40016636 Iteration 82 RMS(Cart)= 0.00000244 RMS(Int)= 0.40016637 Iteration 83 RMS(Cart)= 0.00000237 RMS(Int)= 0.40016637 Iteration 84 RMS(Cart)= 0.00000230 RMS(Int)= 0.40016638 Iteration 85 RMS(Cart)= 0.00000223 RMS(Int)= 0.40016639 Iteration 86 RMS(Cart)= 0.00000216 RMS(Int)= 0.40016639 Iteration 87 RMS(Cart)= 0.00000210 RMS(Int)= 0.40016640 Iteration 88 RMS(Cart)= 0.00000203 RMS(Int)= 0.40016641 Iteration 89 RMS(Cart)= 0.00000197 RMS(Int)= 0.40016641 Iteration 90 RMS(Cart)= 0.00000191 RMS(Int)= 0.40016642 Iteration 91 RMS(Cart)= 0.00000186 RMS(Int)= 0.40016643 Iteration 92 RMS(Cart)= 0.00000180 RMS(Int)= 0.40016643 Iteration 93 RMS(Cart)= 0.00000175 RMS(Int)= 0.40016644 Iteration 94 RMS(Cart)= 0.00000169 RMS(Int)= 0.40016645 Iteration 95 RMS(Cart)= 0.00000164 RMS(Int)= 0.40016645 Iteration 96 RMS(Cart)= 0.00000159 RMS(Int)= 0.40016646 Iteration 97 RMS(Cart)= 0.00000155 RMS(Int)= 0.40016647 Iteration 98 RMS(Cart)= 0.00000150 RMS(Int)= 0.40016648 Iteration 99 RMS(Cart)= 0.00000146 RMS(Int)= 0.40016648 Iteration100 RMS(Cart)= 0.00000141 RMS(Int)= 0.40016649 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00419926 RMS(Int)= 0.40472514 Iteration 2 RMS(Cart)= 0.02891590 RMS(Int)= 0.40044662 Iteration 3 RMS(Cart)= 0.00289718 RMS(Int)= 0.40004364 Iteration 4 RMS(Cart)= 0.00068563 RMS(Int)= 0.39998781 Iteration 5 RMS(Cart)= 0.00017579 RMS(Int)= 0.39997930 Iteration 6 RMS(Cart)= 0.00004993 RMS(Int)= 0.39997727 Iteration 7 RMS(Cart)= 0.00002304 RMS(Int)= 0.39997613 Iteration 8 RMS(Cart)= 0.00001901 RMS(Int)= 0.39997516 Iteration 9 RMS(Cart)= 0.00001812 RMS(Int)= 0.39997425 Iteration 10 RMS(Cart)= 0.00001760 RMS(Int)= 0.39997340 Iteration 11 RMS(Cart)= 0.00001715 RMS(Int)= 0.39997259 Iteration 12 RMS(Cart)= 0.00001673 RMS(Int)= 0.39997183 Iteration 13 RMS(Cart)= 0.00001631 RMS(Int)= 0.39997112 Iteration 14 RMS(Cart)= 0.00001591 RMS(Int)= 0.39997045 Iteration 15 RMS(Cart)= 0.00001552 RMS(Int)= 0.39996983 Iteration 16 RMS(Cart)= 0.00001514 RMS(Int)= 0.39996924 Iteration 17 RMS(Cart)= 0.00001476 RMS(Int)= 0.39996868 Iteration 18 RMS(Cart)= 0.00001440 RMS(Int)= 0.39996817 Iteration 19 RMS(Cart)= 0.00001404 RMS(Int)= 0.39996768 Iteration 20 RMS(Cart)= 0.00001370 RMS(Int)= 0.39996723 Iteration 21 RMS(Cart)= 0.00001336 RMS(Int)= 0.39996680 Iteration 22 RMS(Cart)= 0.00001303 RMS(Int)= 0.39996640 Iteration 23 RMS(Cart)= 0.00001271 RMS(Int)= 0.39996603 Iteration 24 RMS(Cart)= 0.00001240 RMS(Int)= 0.39996568 Iteration 25 RMS(Cart)= 0.00001209 RMS(Int)= 0.39996536 Iteration 26 RMS(Cart)= 0.00001179 RMS(Int)= 0.39996506 Iteration 27 RMS(Cart)= 0.00001150 RMS(Int)= 0.39996478 Iteration 28 RMS(Cart)= 0.00001122 RMS(Int)= 0.39996452 Iteration 29 RMS(Cart)= 0.00001094 RMS(Int)= 0.39996427 Iteration 30 RMS(Cart)= 0.00001067 RMS(Int)= 0.39996405 Iteration 31 RMS(Cart)= 0.00001041 RMS(Int)= 0.39996384 Iteration 32 RMS(Cart)= 0.00001015 RMS(Int)= 0.39996365 Iteration 33 RMS(Cart)= 0.00000990 RMS(Int)= 0.39996347 Iteration 34 RMS(Cart)= 0.00000965 RMS(Int)= 0.39996330 Iteration 35 RMS(Cart)= 0.00000942 RMS(Int)= 0.39996315 Iteration 36 RMS(Cart)= 0.00000918 RMS(Int)= 0.39996301 Iteration 37 RMS(Cart)= 0.00000896 RMS(Int)= 0.39996289 Iteration 38 RMS(Cart)= 0.00000874 RMS(Int)= 0.39996277 Iteration 39 RMS(Cart)= 0.00000852 RMS(Int)= 0.39996266 Iteration 40 RMS(Cart)= 0.00000831 RMS(Int)= 0.39996257 Iteration 41 RMS(Cart)= 0.00000810 RMS(Int)= 0.39996248 Iteration 42 RMS(Cart)= 0.00000790 RMS(Int)= 0.39996240 Iteration 43 RMS(Cart)= 0.00000771 RMS(Int)= 0.39996233 Iteration 44 RMS(Cart)= 0.00000752 RMS(Int)= 0.39996226 Iteration 45 RMS(Cart)= 0.00000733 RMS(Int)= 0.39996221 Iteration 46 RMS(Cart)= 0.00000715 RMS(Int)= 0.39996216 Iteration 47 RMS(Cart)= 0.00000698 RMS(Int)= 0.39996211 Iteration 48 RMS(Cart)= 0.00000680 RMS(Int)= 0.39996207 Iteration 49 RMS(Cart)= 0.00000663 RMS(Int)= 0.39996204 Iteration 50 RMS(Cart)= 0.00000647 RMS(Int)= 0.39996201 Iteration 51 RMS(Cart)= 0.00000631 RMS(Int)= 0.39996199 Iteration 52 RMS(Cart)= 0.00000616 RMS(Int)= 0.39996197 Iteration 53 RMS(Cart)= 0.00000600 RMS(Int)= 0.39996196 Iteration 54 RMS(Cart)= 0.00000585 RMS(Int)= 0.39996195 Iteration 55 RMS(Cart)= 0.00000571 RMS(Int)= 0.39996194 Iteration 56 RMS(Cart)= 0.00000557 RMS(Int)= 0.39996194 Iteration 57 RMS(Cart)= 0.00000543 RMS(Int)= 0.39996194 Iteration 58 RMS(Cart)= 0.00000530 RMS(Int)= 0.39996194 Iteration 59 RMS(Cart)= 0.00000517 RMS(Int)= 0.39996194 Iteration 60 RMS(Cart)= 0.00000504 RMS(Int)= 0.39996195 Iteration 61 RMS(Cart)= 0.00000491 RMS(Int)= 0.39996196 Iteration 62 RMS(Cart)= 0.00000479 RMS(Int)= 0.39996197 Iteration 63 RMS(Cart)= 0.00000467 RMS(Int)= 0.39996198 Iteration 64 RMS(Cart)= 0.00000456 RMS(Int)= 0.39996200 Iteration 65 RMS(Cart)= 0.00000445 RMS(Int)= 0.39996202 Iteration 66 RMS(Cart)= 0.00000434 RMS(Int)= 0.39996204 Iteration 67 RMS(Cart)= 0.00000423 RMS(Int)= 0.39996206 Iteration 68 RMS(Cart)= 0.00000412 RMS(Int)= 0.39996208 Iteration 69 RMS(Cart)= 0.00000402 RMS(Int)= 0.39996210 Iteration 70 RMS(Cart)= 0.00000392 RMS(Int)= 0.39996212 Iteration 71 RMS(Cart)= 0.00000383 RMS(Int)= 0.39996215 Iteration 72 RMS(Cart)= 0.00000373 RMS(Int)= 0.39996217 Iteration 73 RMS(Cart)= 0.00000364 RMS(Int)= 0.39996220 Iteration 74 RMS(Cart)= 0.00000355 RMS(Int)= 0.39996222 Iteration 75 RMS(Cart)= 0.00000346 RMS(Int)= 0.39996225 Iteration 76 RMS(Cart)= 0.00000338 RMS(Int)= 0.39996228 Iteration 77 RMS(Cart)= 0.00000329 RMS(Int)= 0.39996231 Iteration 78 RMS(Cart)= 0.00000321 RMS(Int)= 0.39996233 Iteration 79 RMS(Cart)= 0.00000313 RMS(Int)= 0.39996236 Iteration 80 RMS(Cart)= 0.00000305 RMS(Int)= 0.39996239 Iteration 81 RMS(Cart)= 0.00000298 RMS(Int)= 0.39996242 Iteration 82 RMS(Cart)= 0.00000291 RMS(Int)= 0.39996245 Iteration 83 RMS(Cart)= 0.00000283 RMS(Int)= 0.39996248 Iteration 84 RMS(Cart)= 0.00000276 RMS(Int)= 0.39996251 Iteration 85 RMS(Cart)= 0.00000270 RMS(Int)= 0.39996254 Iteration 86 RMS(Cart)= 0.00000263 RMS(Int)= 0.39996257 Iteration 87 RMS(Cart)= 0.00000256 RMS(Int)= 0.39996259 Iteration 88 RMS(Cart)= 0.00000250 RMS(Int)= 0.39996262 Iteration 89 RMS(Cart)= 0.00000244 RMS(Int)= 0.39996265 Iteration 90 RMS(Cart)= 0.00000238 RMS(Int)= 0.39996268 Iteration 91 RMS(Cart)= 0.00000232 RMS(Int)= 0.39996271 Iteration 92 RMS(Cart)= 0.00000226 RMS(Int)= 0.39996274 Iteration 93 RMS(Cart)= 0.00000221 RMS(Int)= 0.39996277 Iteration 94 RMS(Cart)= 0.00000215 RMS(Int)= 0.39996280 Iteration 95 RMS(Cart)= 0.00000210 RMS(Int)= 0.39996282 Iteration 96 RMS(Cart)= 0.00000205 RMS(Int)= 0.39996285 Iteration 97 RMS(Cart)= 0.00000200 RMS(Int)= 0.39996288 Iteration 98 RMS(Cart)= 0.00000195 RMS(Int)= 0.39996290 Iteration 99 RMS(Cart)= 0.00000190 RMS(Int)= 0.39996293 Iteration100 RMS(Cart)= 0.00000185 RMS(Int)= 0.39996296 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00406056 RMS(Int)= 0.40402882 Iteration 2 RMS(Cart)= 0.02818640 RMS(Int)= 0.40021143 Iteration 3 RMS(Cart)= 0.00205862 RMS(Int)= 0.39985054 Iteration 4 RMS(Cart)= 0.00046103 RMS(Int)= 0.39979894 Iteration 5 RMS(Cart)= 0.00011787 RMS(Int)= 0.39979080 Iteration 6 RMS(Cart)= 0.00003433 RMS(Int)= 0.39978889 Iteration 7 RMS(Cart)= 0.00001719 RMS(Int)= 0.39978791 Iteration 8 RMS(Cart)= 0.00001472 RMS(Int)= 0.39978710 Iteration 9 RMS(Cart)= 0.00001416 RMS(Int)= 0.39978635 Iteration 10 RMS(Cart)= 0.00001383 RMS(Int)= 0.39978564 Iteration 11 RMS(Cart)= 0.00001354 RMS(Int)= 0.39978497 Iteration 12 RMS(Cart)= 0.00001327 RMS(Int)= 0.39978433 Iteration 13 RMS(Cart)= 0.00001301 RMS(Int)= 0.39978373 Iteration 14 RMS(Cart)= 0.00001275 RMS(Int)= 0.39978317 Iteration 15 RMS(Cart)= 0.00001250 RMS(Int)= 0.39978263 Iteration 16 RMS(Cart)= 0.00001225 RMS(Int)= 0.39978213 Iteration 17 RMS(Cart)= 0.00001200 RMS(Int)= 0.39978165 Iteration 18 RMS(Cart)= 0.00001177 RMS(Int)= 0.39978121 Iteration 19 RMS(Cart)= 0.00001153 RMS(Int)= 0.39978079 Iteration 20 RMS(Cart)= 0.00001130 RMS(Int)= 0.39978039 Iteration 21 RMS(Cart)= 0.00001108 RMS(Int)= 0.39978002 Iteration 22 RMS(Cart)= 0.00001086 RMS(Int)= 0.39977968 Iteration 23 RMS(Cart)= 0.00001064 RMS(Int)= 0.39977935 Iteration 24 RMS(Cart)= 0.00001043 RMS(Int)= 0.39977905 Iteration 25 RMS(Cart)= 0.00001022 RMS(Int)= 0.39977876 Iteration 26 RMS(Cart)= 0.00001002 RMS(Int)= 0.39977850 Iteration 27 RMS(Cart)= 0.00000982 RMS(Int)= 0.39977825 Iteration 28 RMS(Cart)= 0.00000962 RMS(Int)= 0.39977802 Iteration 29 RMS(Cart)= 0.00000943 RMS(Int)= 0.39977781 Iteration 30 RMS(Cart)= 0.00000925 RMS(Int)= 0.39977761 Iteration 31 RMS(Cart)= 0.00000906 RMS(Int)= 0.39977743 Iteration 32 RMS(Cart)= 0.00000888 RMS(Int)= 0.39977726 Iteration 33 RMS(Cart)= 0.00000870 RMS(Int)= 0.39977710 Iteration 34 RMS(Cart)= 0.00000853 RMS(Int)= 0.39977696 Iteration 35 RMS(Cart)= 0.00000836 RMS(Int)= 0.39977683 Iteration 36 RMS(Cart)= 0.00000819 RMS(Int)= 0.39977671 Iteration 37 RMS(Cart)= 0.00000803 RMS(Int)= 0.39977660 Iteration 38 RMS(Cart)= 0.00000787 RMS(Int)= 0.39977650 Iteration 39 RMS(Cart)= 0.00000772 RMS(Int)= 0.39977642 Iteration 40 RMS(Cart)= 0.00000756 RMS(Int)= 0.39977634 Iteration 41 RMS(Cart)= 0.00000741 RMS(Int)= 0.39977627 Iteration 42 RMS(Cart)= 0.00000726 RMS(Int)= 0.39977621 Iteration 43 RMS(Cart)= 0.00000712 RMS(Int)= 0.39977616 Iteration 44 RMS(Cart)= 0.00000698 RMS(Int)= 0.39977611 Iteration 45 RMS(Cart)= 0.00000684 RMS(Int)= 0.39977607 Iteration 46 RMS(Cart)= 0.00000670 RMS(Int)= 0.39977604 Iteration 47 RMS(Cart)= 0.00000657 RMS(Int)= 0.39977602 Iteration 48 RMS(Cart)= 0.00000644 RMS(Int)= 0.39977600 Iteration 49 RMS(Cart)= 0.00000631 RMS(Int)= 0.39977599 Iteration 50 RMS(Cart)= 0.00000618 RMS(Int)= 0.39977598 Iteration 51 RMS(Cart)= 0.00000606 RMS(Int)= 0.39977597 Iteration 52 RMS(Cart)= 0.00000594 RMS(Int)= 0.39977598 Iteration 53 RMS(Cart)= 0.00000582 RMS(Int)= 0.39977598 Iteration 54 RMS(Cart)= 0.00000571 RMS(Int)= 0.39977599 Iteration 55 RMS(Cart)= 0.00000559 RMS(Int)= 0.39977601 Iteration 56 RMS(Cart)= 0.00000548 RMS(Int)= 0.39977603 Iteration 57 RMS(Cart)= 0.00000537 RMS(Int)= 0.39977605 Iteration 58 RMS(Cart)= 0.00000526 RMS(Int)= 0.39977607 Iteration 59 RMS(Cart)= 0.00000516 RMS(Int)= 0.39977610 Iteration 60 RMS(Cart)= 0.00000506 RMS(Int)= 0.39977613 Iteration 61 RMS(Cart)= 0.00000496 RMS(Int)= 0.39977617 Iteration 62 RMS(Cart)= 0.00000486 RMS(Int)= 0.39977620 Iteration 63 RMS(Cart)= 0.00000476 RMS(Int)= 0.39977624 Iteration 64 RMS(Cart)= 0.00000467 RMS(Int)= 0.39977628 Iteration 65 RMS(Cart)= 0.00000457 RMS(Int)= 0.39977633 Iteration 66 RMS(Cart)= 0.00000448 RMS(Int)= 0.39977637 Iteration 67 RMS(Cart)= 0.00000439 RMS(Int)= 0.39977642 Iteration 68 RMS(Cart)= 0.00000430 RMS(Int)= 0.39977647 Iteration 69 RMS(Cart)= 0.00000422 RMS(Int)= 0.39977652 Iteration 70 RMS(Cart)= 0.00000413 RMS(Int)= 0.39977657 Iteration 71 RMS(Cart)= 0.00000405 RMS(Int)= 0.39977662 Iteration 72 RMS(Cart)= 0.00000397 RMS(Int)= 0.39977667 Iteration 73 RMS(Cart)= 0.00000389 RMS(Int)= 0.39977672 Iteration 74 RMS(Cart)= 0.00000381 RMS(Int)= 0.39977678 Iteration 75 RMS(Cart)= 0.00000374 RMS(Int)= 0.39977684 Iteration 76 RMS(Cart)= 0.00000366 RMS(Int)= 0.39977689 Iteration 77 RMS(Cart)= 0.00000359 RMS(Int)= 0.39977695 Iteration 78 RMS(Cart)= 0.00000352 RMS(Int)= 0.39977701 Iteration 79 RMS(Cart)= 0.00000345 RMS(Int)= 0.39977706 Iteration 80 RMS(Cart)= 0.00000338 RMS(Int)= 0.39977712 Iteration 81 RMS(Cart)= 0.00000331 RMS(Int)= 0.39977718 Iteration 82 RMS(Cart)= 0.00000325 RMS(Int)= 0.39977724 Iteration 83 RMS(Cart)= 0.00000318 RMS(Int)= 0.39977730 Iteration 84 RMS(Cart)= 0.00000312 RMS(Int)= 0.39977736 Iteration 85 RMS(Cart)= 0.00000306 RMS(Int)= 0.39977742 Iteration 86 RMS(Cart)= 0.00000300 RMS(Int)= 0.39977748 Iteration 87 RMS(Cart)= 0.00000294 RMS(Int)= 0.39977753 Iteration 88 RMS(Cart)= 0.00000288 RMS(Int)= 0.39977759 Iteration 89 RMS(Cart)= 0.00000282 RMS(Int)= 0.39977765 Iteration 90 RMS(Cart)= 0.00000276 RMS(Int)= 0.39977771 Iteration 91 RMS(Cart)= 0.00000271 RMS(Int)= 0.39977777 Iteration 92 RMS(Cart)= 0.00000265 RMS(Int)= 0.39977783 Iteration 93 RMS(Cart)= 0.00000260 RMS(Int)= 0.39977789 Iteration 94 RMS(Cart)= 0.00000255 RMS(Int)= 0.39977795 Iteration 95 RMS(Cart)= 0.00000250 RMS(Int)= 0.39977800 Iteration 96 RMS(Cart)= 0.00000245 RMS(Int)= 0.39977806 Iteration 97 RMS(Cart)= 0.00000240 RMS(Int)= 0.39977812 Iteration 98 RMS(Cart)= 0.00000235 RMS(Int)= 0.39977817 Iteration 99 RMS(Cart)= 0.00000231 RMS(Int)= 0.39977823 Iteration100 RMS(Cart)= 0.00000226 RMS(Int)= 0.39977829 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00393795 RMS(Int)= 0.40336624 Iteration 2 RMS(Cart)= 0.02764524 RMS(Int)= 0.39999078 Iteration 3 RMS(Cart)= 0.00131111 RMS(Int)= 0.39967501 Iteration 4 RMS(Cart)= 0.00023999 RMS(Int)= 0.39962930 Iteration 5 RMS(Cart)= 0.00006020 RMS(Int)= 0.39962195 Iteration 6 RMS(Cart)= 0.00001925 RMS(Int)= 0.39962024 Iteration 7 RMS(Cart)= 0.00001198 RMS(Int)= 0.39961939 Iteration 8 RMS(Cart)= 0.00001098 RMS(Int)= 0.39961869 Iteration 9 RMS(Cart)= 0.00001069 RMS(Int)= 0.39961805 Iteration 10 RMS(Cart)= 0.00001050 RMS(Int)= 0.39961744 Iteration 11 RMS(Cart)= 0.00001033 RMS(Int)= 0.39961686 Iteration 12 RMS(Cart)= 0.00001017 RMS(Int)= 0.39961630 Iteration 13 RMS(Cart)= 0.00001001 RMS(Int)= 0.39961578 Iteration 14 RMS(Cart)= 0.00000986 RMS(Int)= 0.39961528 Iteration 15 RMS(Cart)= 0.00000971 RMS(Int)= 0.39961480 Iteration 16 RMS(Cart)= 0.00000956 RMS(Int)= 0.39961435 Iteration 17 RMS(Cart)= 0.00000941 RMS(Int)= 0.39961392 Iteration 18 RMS(Cart)= 0.00000926 RMS(Int)= 0.39961352 Iteration 19 RMS(Cart)= 0.00000912 RMS(Int)= 0.39961314 Iteration 20 RMS(Cart)= 0.00000898 RMS(Int)= 0.39961277 Iteration 21 RMS(Cart)= 0.00000884 RMS(Int)= 0.39961243 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.39961211 Iteration 23 RMS(Cart)= 0.00000856 RMS(Int)= 0.39961180 Iteration 24 RMS(Cart)= 0.00000843 RMS(Int)= 0.39961152 Iteration 25 RMS(Cart)= 0.00000830 RMS(Int)= 0.39961125 Iteration 26 RMS(Cart)= 0.00000817 RMS(Int)= 0.39961099 Iteration 27 RMS(Cart)= 0.00000804 RMS(Int)= 0.39961076 Iteration 28 RMS(Cart)= 0.00000792 RMS(Int)= 0.39961054 Iteration 29 RMS(Cart)= 0.00000780 RMS(Int)= 0.39961033 Iteration 30 RMS(Cart)= 0.00000768 RMS(Int)= 0.39961013 Iteration 31 RMS(Cart)= 0.00000756 RMS(Int)= 0.39960996 Iteration 32 RMS(Cart)= 0.00000744 RMS(Int)= 0.39960979 Iteration 33 RMS(Cart)= 0.00000732 RMS(Int)= 0.39960963 Iteration 34 RMS(Cart)= 0.00000721 RMS(Int)= 0.39960949 Iteration 35 RMS(Cart)= 0.00000710 RMS(Int)= 0.39960936 Iteration 36 RMS(Cart)= 0.00000699 RMS(Int)= 0.39960924 Iteration 37 RMS(Cart)= 0.00000688 RMS(Int)= 0.39960913 Iteration 38 RMS(Cart)= 0.00000677 RMS(Int)= 0.39960903 Iteration 39 RMS(Cart)= 0.00000667 RMS(Int)= 0.39960895 Iteration 40 RMS(Cart)= 0.00000656 RMS(Int)= 0.39960887 Iteration 41 RMS(Cart)= 0.00000646 RMS(Int)= 0.39960880 Iteration 42 RMS(Cart)= 0.00000636 RMS(Int)= 0.39960873 Iteration 43 RMS(Cart)= 0.00000626 RMS(Int)= 0.39960868 Iteration 44 RMS(Cart)= 0.00000616 RMS(Int)= 0.39960863 Iteration 45 RMS(Cart)= 0.00000607 RMS(Int)= 0.39960860 Iteration 46 RMS(Cart)= 0.00000597 RMS(Int)= 0.39960856 Iteration 47 RMS(Cart)= 0.00000588 RMS(Int)= 0.39960854 Iteration 48 RMS(Cart)= 0.00000579 RMS(Int)= 0.39960852 Iteration 49 RMS(Cart)= 0.00000570 RMS(Int)= 0.39960851 Iteration 50 RMS(Cart)= 0.00000561 RMS(Int)= 0.39960851 Iteration 51 RMS(Cart)= 0.00000552 RMS(Int)= 0.39960851 Iteration 52 RMS(Cart)= 0.00000544 RMS(Int)= 0.39960851 Iteration 53 RMS(Cart)= 0.00000535 RMS(Int)= 0.39960852 Iteration 54 RMS(Cart)= 0.00000527 RMS(Int)= 0.39960854 Iteration 55 RMS(Cart)= 0.00000519 RMS(Int)= 0.39960856 Iteration 56 RMS(Cart)= 0.00000511 RMS(Int)= 0.39960858 Iteration 57 RMS(Cart)= 0.00000503 RMS(Int)= 0.39960861 Iteration 58 RMS(Cart)= 0.00000495 RMS(Int)= 0.39960865 Iteration 59 RMS(Cart)= 0.00000487 RMS(Int)= 0.39960869 Iteration 60 RMS(Cart)= 0.00000480 RMS(Int)= 0.39960873 Iteration 61 RMS(Cart)= 0.00000472 RMS(Int)= 0.39960877 Iteration 62 RMS(Cart)= 0.00000465 RMS(Int)= 0.39960882 Iteration 63 RMS(Cart)= 0.00000457 RMS(Int)= 0.39960887 Iteration 64 RMS(Cart)= 0.00000450 RMS(Int)= 0.39960892 Iteration 65 RMS(Cart)= 0.00000443 RMS(Int)= 0.39960898 Iteration 66 RMS(Cart)= 0.00000436 RMS(Int)= 0.39960904 Iteration 67 RMS(Cart)= 0.00000430 RMS(Int)= 0.39960910 Iteration 68 RMS(Cart)= 0.00000423 RMS(Int)= 0.39960917 Iteration 69 RMS(Cart)= 0.00000416 RMS(Int)= 0.39960923 Iteration 70 RMS(Cart)= 0.00000410 RMS(Int)= 0.39960930 Iteration 71 RMS(Cart)= 0.00000404 RMS(Int)= 0.39960937 Iteration 72 RMS(Cart)= 0.00000397 RMS(Int)= 0.39960945 Iteration 73 RMS(Cart)= 0.00000391 RMS(Int)= 0.39960952 Iteration 74 RMS(Cart)= 0.00000385 RMS(Int)= 0.39960960 Iteration 75 RMS(Cart)= 0.00000379 RMS(Int)= 0.39960967 Iteration 76 RMS(Cart)= 0.00000373 RMS(Int)= 0.39960975 Iteration 77 RMS(Cart)= 0.00000367 RMS(Int)= 0.39960983 Iteration 78 RMS(Cart)= 0.00000362 RMS(Int)= 0.39960991 Iteration 79 RMS(Cart)= 0.00000356 RMS(Int)= 0.39961000 Iteration 80 RMS(Cart)= 0.00000350 RMS(Int)= 0.39961008 Iteration 81 RMS(Cart)= 0.00000345 RMS(Int)= 0.39961016 Iteration 82 RMS(Cart)= 0.00000340 RMS(Int)= 0.39961025 Iteration 83 RMS(Cart)= 0.00000334 RMS(Int)= 0.39961033 Iteration 84 RMS(Cart)= 0.00000329 RMS(Int)= 0.39961042 Iteration 85 RMS(Cart)= 0.00000324 RMS(Int)= 0.39961051 Iteration 86 RMS(Cart)= 0.00000319 RMS(Int)= 0.39961060 Iteration 87 RMS(Cart)= 0.00000314 RMS(Int)= 0.39961068 Iteration 88 RMS(Cart)= 0.00000309 RMS(Int)= 0.39961077 Iteration 89 RMS(Cart)= 0.00000304 RMS(Int)= 0.39961086 Iteration 90 RMS(Cart)= 0.00000299 RMS(Int)= 0.39961095 Iteration 91 RMS(Cart)= 0.00000295 RMS(Int)= 0.39961104 Iteration 92 RMS(Cart)= 0.00000290 RMS(Int)= 0.39961113 Iteration 93 RMS(Cart)= 0.00000286 RMS(Int)= 0.39961122 Iteration 94 RMS(Cart)= 0.00000281 RMS(Int)= 0.39961131 Iteration 95 RMS(Cart)= 0.00000277 RMS(Int)= 0.39961140 Iteration 96 RMS(Cart)= 0.00000273 RMS(Int)= 0.39961149 Iteration 97 RMS(Cart)= 0.00000268 RMS(Int)= 0.39961158 Iteration 98 RMS(Cart)= 0.00000264 RMS(Int)= 0.39961167 Iteration 99 RMS(Cart)= 0.00000260 RMS(Int)= 0.39961176 Iteration100 RMS(Cart)= 0.00000256 RMS(Int)= 0.39961185 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00383298 RMS(Int)= 0.40274018 Iteration 2 RMS(Cart)= 0.02730078 RMS(Int)= 0.39978787 Iteration 3 RMS(Cart)= 0.00090523 RMS(Int)= 0.39952060 Iteration 4 RMS(Cart)= 0.00006392 RMS(Int)= 0.39948233 Iteration 5 RMS(Cart)= 0.00000918 RMS(Int)= 0.39947608 Iteration 6 RMS(Cart)= 0.00000767 RMS(Int)= 0.39947452 Iteration 7 RMS(Cart)= 0.00000812 RMS(Int)= 0.39947368 Iteration 8 RMS(Cart)= 0.00000811 RMS(Int)= 0.39947296 Iteration 9 RMS(Cart)= 0.00000803 RMS(Int)= 0.39947228 Iteration 10 RMS(Cart)= 0.00000794 RMS(Int)= 0.39947163 Iteration 11 RMS(Cart)= 0.00000785 RMS(Int)= 0.39947100 Iteration 12 RMS(Cart)= 0.00000776 RMS(Int)= 0.39947040 Iteration 13 RMS(Cart)= 0.00000767 RMS(Int)= 0.39946982 Iteration 14 RMS(Cart)= 0.00000758 RMS(Int)= 0.39946926 Iteration 15 RMS(Cart)= 0.00000749 RMS(Int)= 0.39946872 Iteration 16 RMS(Cart)= 0.00000741 RMS(Int)= 0.39946821 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.39946771 Iteration 18 RMS(Cart)= 0.00000723 RMS(Int)= 0.39946724 Iteration 19 RMS(Cart)= 0.00000715 RMS(Int)= 0.39946678 Iteration 20 RMS(Cart)= 0.00000707 RMS(Int)= 0.39946635 Iteration 21 RMS(Cart)= 0.00000699 RMS(Int)= 0.39946593 Iteration 22 RMS(Cart)= 0.00000690 RMS(Int)= 0.39946553 Iteration 23 RMS(Cart)= 0.00000682 RMS(Int)= 0.39946515 Iteration 24 RMS(Cart)= 0.00000675 RMS(Int)= 0.39946478 Iteration 25 RMS(Cart)= 0.00000667 RMS(Int)= 0.39946443 Iteration 26 RMS(Cart)= 0.00000659 RMS(Int)= 0.39946410 Iteration 27 RMS(Cart)= 0.00000651 RMS(Int)= 0.39946378 Iteration 28 RMS(Cart)= 0.00000644 RMS(Int)= 0.39946348 Iteration 29 RMS(Cart)= 0.00000636 RMS(Int)= 0.39946319 Iteration 30 RMS(Cart)= 0.00000629 RMS(Int)= 0.39946292 Iteration 31 RMS(Cart)= 0.00000622 RMS(Int)= 0.39946266 Iteration 32 RMS(Cart)= 0.00000614 RMS(Int)= 0.39946241 Iteration 33 RMS(Cart)= 0.00000607 RMS(Int)= 0.39946218 Iteration 34 RMS(Cart)= 0.00000600 RMS(Int)= 0.39946196 Iteration 35 RMS(Cart)= 0.00000593 RMS(Int)= 0.39946175 Iteration 36 RMS(Cart)= 0.00000586 RMS(Int)= 0.39946155 Iteration 37 RMS(Cart)= 0.00000579 RMS(Int)= 0.39946137 Iteration 38 RMS(Cart)= 0.00000573 RMS(Int)= 0.39946119 Iteration 39 RMS(Cart)= 0.00000566 RMS(Int)= 0.39946103 Iteration 40 RMS(Cart)= 0.00000560 RMS(Int)= 0.39946087 Iteration 41 RMS(Cart)= 0.00000553 RMS(Int)= 0.39946073 Iteration 42 RMS(Cart)= 0.00000547 RMS(Int)= 0.39946060 Iteration 43 RMS(Cart)= 0.00000540 RMS(Int)= 0.39946048 Iteration 44 RMS(Cart)= 0.00000534 RMS(Int)= 0.39946036 Iteration 45 RMS(Cart)= 0.00000528 RMS(Int)= 0.39946026 Iteration 46 RMS(Cart)= 0.00000522 RMS(Int)= 0.39946016 Iteration 47 RMS(Cart)= 0.00000516 RMS(Int)= 0.39946007 Iteration 48 RMS(Cart)= 0.00000510 RMS(Int)= 0.39945999 Iteration 49 RMS(Cart)= 0.00000504 RMS(Int)= 0.39945992 Iteration 50 RMS(Cart)= 0.00000498 RMS(Int)= 0.39945985 Iteration 51 RMS(Cart)= 0.00000492 RMS(Int)= 0.39945980 Iteration 52 RMS(Cart)= 0.00000486 RMS(Int)= 0.39945975 Iteration 53 RMS(Cart)= 0.00000481 RMS(Int)= 0.39945970 Iteration 54 RMS(Cart)= 0.00000475 RMS(Int)= 0.39945967 Iteration 55 RMS(Cart)= 0.00000469 RMS(Int)= 0.39945964 Iteration 56 RMS(Cart)= 0.00000464 RMS(Int)= 0.39945961 Iteration 57 RMS(Cart)= 0.00000459 RMS(Int)= 0.39945960 Iteration 58 RMS(Cart)= 0.00000453 RMS(Int)= 0.39945958 Iteration 59 RMS(Cart)= 0.00000448 RMS(Int)= 0.39945958 Iteration 60 RMS(Cart)= 0.00000443 RMS(Int)= 0.39945958 Iteration 61 RMS(Cart)= 0.00000438 RMS(Int)= 0.39945958 Iteration 62 RMS(Cart)= 0.00000432 RMS(Int)= 0.39945959 Iteration 63 RMS(Cart)= 0.00000427 RMS(Int)= 0.39945961 Iteration 64 RMS(Cart)= 0.00000422 RMS(Int)= 0.39945963 Iteration 65 RMS(Cart)= 0.00000418 RMS(Int)= 0.39945965 Iteration 66 RMS(Cart)= 0.00000413 RMS(Int)= 0.39945968 Iteration 67 RMS(Cart)= 0.00000408 RMS(Int)= 0.39945971 Iteration 68 RMS(Cart)= 0.00000403 RMS(Int)= 0.39945975 Iteration 69 RMS(Cart)= 0.00000398 RMS(Int)= 0.39945979 Iteration 70 RMS(Cart)= 0.00000394 RMS(Int)= 0.39945983 Iteration 71 RMS(Cart)= 0.00000389 RMS(Int)= 0.39945988 Iteration 72 RMS(Cart)= 0.00000385 RMS(Int)= 0.39945993 Iteration 73 RMS(Cart)= 0.00000380 RMS(Int)= 0.39945999 Iteration 74 RMS(Cart)= 0.00000376 RMS(Int)= 0.39946005 Iteration 75 RMS(Cart)= 0.00000371 RMS(Int)= 0.39946011 Iteration 76 RMS(Cart)= 0.00000367 RMS(Int)= 0.39946017 Iteration 77 RMS(Cart)= 0.00000363 RMS(Int)= 0.39946024 Iteration 78 RMS(Cart)= 0.00000358 RMS(Int)= 0.39946031 Iteration 79 RMS(Cart)= 0.00000354 RMS(Int)= 0.39946038 Iteration 80 RMS(Cart)= 0.00000350 RMS(Int)= 0.39946046 Iteration 81 RMS(Cart)= 0.00000346 RMS(Int)= 0.39946054 Iteration 82 RMS(Cart)= 0.00000342 RMS(Int)= 0.39946062 Iteration 83 RMS(Cart)= 0.00000338 RMS(Int)= 0.39946070 Iteration 84 RMS(Cart)= 0.00000334 RMS(Int)= 0.39946078 Iteration 85 RMS(Cart)= 0.00000330 RMS(Int)= 0.39946087 Iteration 86 RMS(Cart)= 0.00000326 RMS(Int)= 0.39946096 Iteration 87 RMS(Cart)= 0.00000323 RMS(Int)= 0.39946105 Iteration 88 RMS(Cart)= 0.00000319 RMS(Int)= 0.39946114 Iteration 89 RMS(Cart)= 0.00000315 RMS(Int)= 0.39946123 Iteration 90 RMS(Cart)= 0.00000311 RMS(Int)= 0.39946133 Iteration 91 RMS(Cart)= 0.00000308 RMS(Int)= 0.39946143 Iteration 92 RMS(Cart)= 0.00000304 RMS(Int)= 0.39946152 Iteration 93 RMS(Cart)= 0.00000301 RMS(Int)= 0.39946162 Iteration 94 RMS(Cart)= 0.00000297 RMS(Int)= 0.39946172 Iteration 95 RMS(Cart)= 0.00000294 RMS(Int)= 0.39946183 Iteration 96 RMS(Cart)= 0.00000290 RMS(Int)= 0.39946193 Iteration 97 RMS(Cart)= 0.00000287 RMS(Int)= 0.39946203 Iteration 98 RMS(Cart)= 0.00000284 RMS(Int)= 0.39946214 Iteration 99 RMS(Cart)= 0.00000280 RMS(Int)= 0.39946224 Iteration100 RMS(Cart)= 0.00000277 RMS(Int)= 0.39946235 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01057752 RMS(Int)= 0.40710959 XScale= 0.17333987 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00211550 RMS(Int)= 0.06721429 XScale= 24.75959936 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00211554 RMS(Int)= 0.40798240 XScale= 0.17341717 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00203092 RMS(Int)= 0.40799143 XScale= 0.17341934 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00040618 RMS(Int)= 0.40586126 XScale= 0.17447017 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00008124 RMS(Int)= 0.06710576 XScale= 23.67566616 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00008124 RMS(Int)= 0.06699713 XScale= 22.42255382 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00008124 RMS(Int)= 0.06689185 XScale= 20.15934404 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00008124 RMS(Int)= 0.06720873 XScale= 7.68396937 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00008127 RMS(Int)= 0.40646386 XScale= 0.17420500 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00008075 RMS(Int)= 0.40644513 XScale= 0.17421326 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.10106438 XScale= 0.91046990 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.06743166 XScale= 6.47005116 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.06787315 XScale= 5.17847111 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.06892543 XScale= 3.81505159 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.07246231 XScale= 2.38937091 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.09931340 XScale= 0.93912170 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.09929227 XScale= 0.93948119 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.07412609 XScale= 2.10113040 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.07659997 XScale= 1.81163978 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.08047788 XScale= 1.52171063 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.08696878 XScale= 1.23297014 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.09873528 XScale= 0.94907649 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.09873446 XScale= 0.94909084 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.08876454 XScale= 1.17585423 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.09079146 XScale= 1.11895329 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.09308745 XScale= 1.06231960 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.09569758 XScale= 1.00601639 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.09867551 XScale= 0.95012051 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.09867548 XScale= 0.95012108 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.09626129 XScale= 0.99481310 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.09580911 XScale= 1.00377487 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99478 -0.02348 0.00041 -0.02454 -0.00114 2.99364 R2 2.73747 0.02404 -0.02421 0.04774 0.00110 2.73857 R3 2.03090 0.01126 -0.00840 0.01264 0.00020 2.03110 R4 2.03079 0.01086 -0.00855 0.01287 0.00020 2.03099 R5 3.12993 -0.00746 0.02271 -0.03447 -0.00057 3.12936 R6 2.01366 0.01588 -0.01208 0.01967 0.00036 2.01401 R7 2.01221 0.01647 -0.01072 0.01904 0.00039 2.01260 R8 3.24783 -0.00824 0.03498 -0.01978 0.00065 3.24849 R9 3.26335 -0.01736 0.03777 0.00401 0.00194 3.26529 R10 2.07689 -0.00424 -0.00713 -0.00005 -0.00019 2.07670 R11 3.10535 -0.01306 0.01988 0.00504 0.00111 3.10646 R12 2.01073 0.01606 -0.01130 0.01878 0.00035 2.01108 R13 2.02799 0.01517 -0.01027 0.01975 0.00044 2.02843 R14 2.75739 0.01286 -0.01981 0.02387 0.00024 2.75763 R15 2.04009 0.00632 -0.00897 0.00718 -0.00008 2.04001 R16 2.02621 0.01202 -0.00916 0.01493 0.00027 2.02647 R17 2.83665 -0.05447 0.03205 -0.03308 0.00001 2.83667 R18 2.84156 -0.01902 0.03897 -0.01124 0.00136 2.84292 R19 2.01141 0.01247 -0.00744 0.01451 0.00035 2.01176 R20 2.28193 -0.01590 -0.00544 -0.00202 -0.00035 2.28158 A1 1.85218 -0.00728 -0.01300 -0.01559 -0.00130 1.85088 A2 1.84403 0.00548 -0.00874 0.01826 0.00042 1.84445 A3 1.92157 0.00237 -0.00099 -0.00301 -0.00018 1.92138 A4 1.96024 -0.00239 0.00999 -0.00180 0.00040 1.96065 A5 1.94766 0.00505 -0.00095 0.00818 0.00028 1.94793 A6 1.93338 -0.00326 0.01249 -0.00600 0.00030 1.93368 A7 1.94315 -0.00438 0.00868 -0.02620 -0.00083 1.94232 A8 1.91246 0.00749 -0.00019 0.01713 0.00076 1.91322 A9 1.93921 -0.00826 -0.00519 -0.01224 -0.00078 1.93843 A10 1.97373 -0.00296 -0.00507 -0.00731 -0.00053 1.97320 A11 1.77694 0.01117 -0.02131 0.03200 0.00046 1.77740 A12 1.91515 -0.00353 0.02236 -0.00356 0.00087 1.91602 A13 1.91350 0.01936 -0.04272 0.05651 0.00064 1.91414 A14 1.60185 0.00283 0.01449 0.03294 0.00230 1.60415 A15 1.53144 0.01387 0.05795 0.06306 0.00600 1.53743 A16 1.67424 -0.00307 0.01766 0.00933 0.00124 1.67548 A17 1.46054 0.01684 0.04544 0.06936 0.00557 1.46611 A18 3.12838 0.02645 0.13035 0.15215 0.01320 3.14158 A19 2.15601 -0.01656 0.03424 -0.04473 -0.00051 2.15550 A20 1.75804 0.00901 -0.02337 0.01539 -0.00031 1.75773 A21 1.86386 0.00798 -0.02026 0.02990 0.00040 1.86425 A22 1.79609 -0.00325 -0.02474 -0.00720 -0.00146 1.79463 A23 1.93989 0.00617 0.00821 0.00479 0.00065 1.94054 A24 1.93490 -0.00368 0.02511 0.00349 0.00131 1.93621 A25 1.58536 0.00451 -0.04730 -0.00101 -0.00224 1.58312 A26 1.86656 -0.00041 -0.00610 -0.00532 -0.00050 1.86606 A27 1.98985 -0.00244 0.00647 -0.01166 -0.00024 1.98961 A28 2.13433 -0.00596 0.02975 -0.00056 0.00126 2.13559 A29 1.96496 0.00130 0.00030 0.00095 0.00004 1.96500 A30 1.90126 0.00270 0.00974 0.01206 0.00098 1.90224 A31 1.98821 -0.00512 0.02323 -0.00353 0.00080 1.98901 A32 1.98881 0.01009 0.01843 0.02838 0.00213 1.99093 A33 2.03485 -0.00077 0.01447 0.01831 0.00136 2.03621 A34 2.07284 -0.00375 0.01140 -0.04468 -0.00151 2.07133 A35 2.22113 -0.00604 0.00634 -0.00031 0.00012 2.22126 A36 1.91679 0.00829 -0.03604 0.01697 -0.00096 1.91583 A37 1.80260 0.00300 -0.04053 0.00568 -0.00162 1.80098 A38 2.13140 0.00769 0.01253 0.00739 0.00083 2.13223 A39 2.22668 -0.00556 0.00280 0.02077 0.00100 2.22767 D1 0.41263 0.00596 -0.02006 0.00441 -0.00080 0.41183 D2 2.60915 0.00451 -0.02053 -0.01128 -0.00153 2.60763 D3 -1.55480 -0.00030 0.00396 -0.01226 -0.00043 -1.55523 D4 2.49719 0.00237 -0.01955 0.00374 -0.00077 2.49642 D5 -1.58948 0.00092 -0.02003 -0.01195 -0.00149 -1.59097 D6 0.52975 -0.00389 0.00446 -0.01293 -0.00039 0.52936 D7 -1.69762 0.00294 -0.01027 0.00560 -0.00026 -1.69788 D8 0.49890 0.00149 -0.01074 -0.01009 -0.00098 0.49792 D9 2.61813 -0.00332 0.01375 -0.01107 0.00012 2.61824 D10 -1.62761 -0.00343 -0.04722 -0.02413 -0.00335 -1.63095 D11 0.76550 0.00096 0.01329 0.03274 0.00213 0.76764 D12 2.64885 -0.00448 -0.03439 -0.03588 -0.00329 2.64555 D13 -1.24123 -0.00009 0.02612 0.02099 0.00219 -1.23904 D14 0.46573 -0.00225 -0.05736 -0.03290 -0.00422 0.46151 D15 2.85884 0.00214 0.00314 0.02397 0.00126 2.86010 D16 0.32601 0.00134 0.01299 0.02475 0.00177 0.32778 D17 -1.36585 0.00213 -0.01001 -0.00137 -0.00044 -1.36629 D18 1.76547 0.02266 0.09898 0.11675 0.00984 1.77530 D19 -1.83615 -0.00294 0.01031 0.02791 0.00180 -1.83435 D20 2.75517 -0.00215 -0.01270 0.00179 -0.00041 2.75477 D21 -0.39670 0.01838 0.09630 0.11992 0.00987 -0.38683 D22 2.39367 -0.00402 -0.00100 0.01657 0.00075 2.39442 D23 0.70181 -0.00322 -0.02401 -0.00955 -0.00146 0.70035 D24 -2.45006 0.01730 0.08498 0.10857 0.00881 -2.44125 D25 -0.38429 -0.00346 -0.02591 -0.04389 -0.00331 -0.38760 D26 -2.36476 0.00169 0.00579 -0.02482 -0.00090 -2.36566 D27 1.89675 -0.00094 -0.00354 -0.04590 -0.00235 1.89439 D28 1.25674 0.00095 -0.00706 0.00205 -0.00031 1.25643 D29 -0.72373 0.00610 0.02463 0.02112 0.00210 -0.72163 D30 -2.74540 0.00347 0.01531 0.00004 0.00065 -2.74476 D31 -1.87347 -0.02177 -0.12242 -0.12896 -0.01168 -1.88515 D32 2.42925 -0.01662 -0.09073 -0.10988 -0.00928 2.41998 D33 0.40758 -0.01925 -0.10005 -0.13097 -0.01073 0.39685 D34 1.15332 0.00314 -0.00077 0.00136 0.00000 1.15332 D35 -2.46599 0.01026 -0.05598 0.06790 0.00058 -2.46541 D36 -0.76569 -0.01650 0.03993 -0.06027 -0.00102 -0.76671 D37 1.89818 -0.00938 -0.01529 0.00628 -0.00044 1.89774 D38 0.26292 -0.00353 0.03215 -0.03036 0.54168 0.80460 D39 2.92679 0.00359 -0.02306 0.03619 0.54226 -2.81413 D40 -0.35187 -0.00201 0.03034 0.02108 0.00239 -0.34949 D41 -2.52058 0.00275 0.01971 0.02327 0.00200 -2.51858 D42 1.66003 0.00115 0.00775 0.01900 0.00126 1.66129 D43 1.60977 -0.00149 -0.00014 0.01206 0.00052 1.61029 D44 -0.55894 0.00326 -0.01077 0.01424 0.00013 -0.55880 D45 -2.66151 0.00166 -0.02273 0.00998 -0.00060 -2.66211 D46 -2.60153 -0.00472 0.01956 0.01434 0.00153 -2.59999 D47 1.51295 0.00003 0.00893 0.01652 0.00114 1.51409 D48 -0.58962 -0.00157 -0.00303 0.01226 0.00041 -0.58921 D49 1.43956 0.00390 0.02304 0.00797 0.00155 1.44111 D50 -0.93294 -0.00539 -0.04150 -0.05462 -0.00441 -0.93735 D51 -2.91096 0.00496 -0.00607 0.00070 -0.00026 -2.91122 D52 0.99973 -0.00433 -0.07060 -0.06189 -0.00622 0.99351 D53 -0.59441 0.00418 0.03967 0.02113 0.00286 -0.59155 D54 -2.96691 -0.00511 -0.02487 -0.04146 -0.00310 -2.97001 D55 -0.94208 -0.00301 0.00209 -0.04735 -0.00208 -0.94416 D56 2.64195 -0.00067 0.07462 0.03124 0.00497 2.64692 D57 1.43016 -0.00026 0.06911 0.00155 0.00332 1.43348 D58 -1.26899 0.00209 0.14164 0.08015 0.01037 -1.25863 D59 -0.18722 0.00383 -0.02066 0.04698 0.00128 -0.18595 D60 -2.81520 -0.00906 0.03704 -0.01912 0.00078 -2.81442 D61 2.58372 -0.00104 -0.07624 -0.01995 -0.00432 2.57940 D62 -0.04425 -0.01393 -0.01854 -0.08606 -0.00482 -0.04907 Item Value Threshold Converged? Maximum Force 0.054465 0.000450 NO RMS Force 0.010558 0.000300 NO Maximum Displacement 0.019802 0.001800 NO RMS Displacement 0.002456 0.001200 NO Predicted change in Energy=-1.351698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008831 0.097952 -0.073867 2 6 0 -0.058391 0.083676 1.508811 3 6 0 1.447875 -0.096371 2.172911 4 6 0 2.645871 0.308374 1.008424 5 6 0 2.379904 0.282557 -0.613581 6 6 0 1.229988 -0.596763 -0.429249 7 6 0 1.464914 -1.858940 0.348580 8 6 0 1.449986 -1.794136 1.851520 9 8 0 1.911108 -2.594887 2.628621 10 1 0 2.001574 -2.721649 0.030684 11 1 0 3.295478 -0.052970 -1.076743 12 1 0 2.108550 1.234427 -1.026225 13 1 0 3.334877 -0.490668 1.147569 14 1 0 3.074975 1.242856 1.316321 15 1 0 1.446524 0.983394 2.377305 16 1 0 -0.564929 0.955785 1.853355 17 1 0 -0.558776 -0.787272 1.862842 18 1 0 -0.869770 -0.424106 -0.406638 19 1 0 0.010336 1.110521 -0.434142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584169 0.000000 3 C 2.675186 1.655985 0.000000 4 C 2.858253 2.759332 1.719024 0.000000 5 C 2.438720 3.238732 2.962567 1.643869 0.000000 6 C 1.449189 2.424664 2.658779 2.211539 1.459277 7 C 2.475492 2.727700 2.536754 2.554859 2.519716 8 C 3.060071 2.432864 1.727919 2.561543 3.354717 9 O 4.263036 3.508219 2.581635 3.404973 4.360198 10 H 3.454288 3.781291 3.433337 3.248405 3.095717 11 H 3.439562 4.237004 3.738419 2.213703 1.079524 12 H 2.570482 3.527927 3.527320 2.299148 1.072364 13 H 3.591790 3.460439 2.183477 1.064217 2.147440 14 H 3.555934 3.346452 2.274804 1.073400 2.264911 15 H 2.976443 1.956667 1.098941 1.941113 3.210572 16 H 2.186153 1.065770 2.293584 3.382645 3.900135 17 H 2.203778 1.065023 2.144793 3.492884 3.989116 18 H 1.074812 2.141290 3.483240 3.859878 3.332053 19 H 1.074754 2.198681 3.212450 3.109740 2.516461 6 7 8 9 10 6 C 0.000000 7 C 1.501099 0.000000 8 C 2.585345 1.504410 0.000000 9 O 3.715776 2.437066 1.207361 0.000000 10 H 2.306951 1.064579 2.116595 2.602600 0.000000 11 H 2.231862 2.940074 3.874561 4.701866 3.165821 12 H 2.116957 3.445761 4.229340 5.297218 4.096222 13 H 2.632142 2.450982 2.397372 2.940811 2.828852 14 H 3.136111 3.626287 3.485736 4.219596 4.303760 15 H 3.228085 3.492123 2.826860 3.617056 4.420640 16 H 3.292782 3.782497 3.409098 4.397620 4.840722 17 H 2.913701 2.745320 2.247004 3.155030 3.695133 18 H 2.106965 2.842508 3.515327 4.653855 3.703319 19 H 2.098187 3.397962 3.966594 5.169477 4.343572 11 12 13 14 15 11 H 0.000000 12 H 1.751783 0.000000 13 H 2.267310 3.034009 0.000000 14 H 2.730301 2.534082 1.761003 0.000000 15 H 4.052546 3.476393 2.692766 1.960832 0.000000 16 H 4.950334 3.939176 4.218868 3.690490 2.078756 17 H 4.902615 4.421380 3.969902 4.198125 2.724181 18 H 4.235100 3.464824 4.483196 4.616098 3.885436 19 H 3.543840 2.183670 4.014746 3.531805 3.159593 16 17 18 19 16 H 0.000000 17 H 1.743094 0.000000 18 H 2.665445 2.319299 0.000000 19 H 2.363793 3.033421 1.769299 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.380074 1.078291 0.613744 2 6 0 -0.256866 1.662593 -0.338405 3 6 0 0.521542 0.454800 -1.161569 4 6 0 -0.439632 -0.970286 -1.143674 5 6 0 -1.603247 -1.265844 -0.020752 6 6 0 -1.000854 -0.293716 0.885658 7 6 0 0.456174 -0.475943 1.197364 8 6 0 1.474253 0.047387 0.221203 9 8 0 2.637445 -0.263496 0.131429 10 1 0 0.895715 -1.230639 1.806105 11 1 0 -1.587145 -2.327074 0.176485 12 1 0 -2.590228 -0.983467 -0.330747 13 1 0 0.297974 -1.703517 -0.918137 14 1 0 -0.819017 -1.101443 -2.139190 15 1 0 -0.084382 0.713917 -2.040993 16 1 0 -0.680406 2.399855 -0.980997 17 1 0 0.538730 2.090375 0.225778 18 1 0 -1.359525 1.690470 1.496939 19 1 0 -2.339048 1.135794 0.131916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6106177 1.6195699 1.4752631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 445.9460037968 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 9.04D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000840 -0.000211 -0.000246 Ang= -0.10 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) = -385.942704788 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0047 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 -0.012314349 0.004703352 0.030102197 2 6 0.032449584 -0.007632545 -0.017350695 3 6 -0.027123945 0.019677462 -0.112658673 4 6 -0.016998811 0.000159629 0.004760775 5 6 0.004974049 -0.005196570 0.012443397 6 6 0.017368749 -0.075386511 0.049535204 7 6 -0.029151495 0.035502542 -0.006256817 8 6 0.038790792 0.024870452 0.008864278 9 8 -0.019189225 0.000079497 -0.012909556 10 1 0.013432673 -0.003128817 -0.010127204 11 1 0.003062637 -0.008606297 -0.002350875 12 1 -0.002640523 0.011231883 -0.003279487 13 1 0.017681770 -0.005777659 0.000878644 14 1 0.007064942 0.014141153 -0.000587923 15 1 0.009900762 -0.016421823 0.064294418 16 1 -0.007407623 0.013041290 0.004727757 17 1 -0.019017727 -0.007486903 0.003804505 18 1 -0.007941934 -0.003611029 -0.009432874 19 1 -0.002940327 0.009840893 -0.004457069 ------------------------------------------------------------------- Cartesian Forces: Max 0.112658673 RMS 0.025389615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056640893 RMS 0.010257383 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.01D-03 DEPred=-1.35D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 2.4000D+00 2.3019D+00 Trust test= 1.49D+00 RLast= 7.67D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00368 0.00506 0.01837 0.02052 Eigenvalues --- 0.02389 0.02618 0.03226 0.03397 0.03932 Eigenvalues --- 0.04381 0.04807 0.05192 0.05432 0.05787 Eigenvalues --- 0.06138 0.06991 0.07288 0.07796 0.07980 Eigenvalues --- 0.08307 0.09197 0.09790 0.10635 0.12188 Eigenvalues --- 0.12711 0.15202 0.15811 0.17253 0.20792 Eigenvalues --- 0.21483 0.23395 0.23880 0.25336 0.25874 Eigenvalues --- 0.27357 0.27944 0.29531 0.31160 0.31334 Eigenvalues --- 0.31581 0.31837 0.32001 0.32018 0.32031 Eigenvalues --- 0.32338 0.33224 0.36402 0.49344 0.72185 Eigenvalues --- 1.05827 RFO step: Lambda=-2.80213873D-02 EMin= 3.87068181D-05 Quartic linear search produced a step of 0.94960. Iteration 1 RMS(Cart)= 0.00357704 RMS(Int)= 0.34284577 Iteration 2 RMS(Cart)= 0.02908916 RMS(Int)= 0.33499928 Iteration 3 RMS(Cart)= 0.00273868 RMS(Int)= 0.30996867 Iteration 4 RMS(Cart)= 0.00236246 RMS(Int)= 0.28461771 Iteration 5 RMS(Cart)= 0.00234113 RMS(Int)= 0.25964369 Iteration 6 RMS(Cart)= 0.00224838 RMS(Int)= 0.23517722 Iteration 7 RMS(Cart)= 0.00207654 RMS(Int)= 0.21148292 Iteration 8 RMS(Cart)= 0.00185071 RMS(Int)= 0.18910881 Iteration 9 RMS(Cart)= 0.00160322 RMS(Int)= 0.17079321 Iteration 10 RMS(Cart)= 0.00097449 RMS(Int)= 0.16181005 Iteration 11 RMS(Cart)= 0.00041756 RMS(Int)= 0.15857741 Iteration 12 RMS(Cart)= 0.00031584 RMS(Int)= 0.15619887 Iteration 13 RMS(Cart)= 0.00028381 RMS(Int)= 0.15407580 Iteration 14 RMS(Cart)= 0.00026957 RMS(Int)= 0.15206143 Iteration 15 RMS(Cart)= 0.00026245 RMS(Int)= 0.15009652 Iteration 16 RMS(Cart)= 0.00025901 RMS(Int)= 0.14814808 Iteration 17 RMS(Cart)= 0.00025784 RMS(Int)= 0.14619134 Iteration 18 RMS(Cart)= 0.00025834 RMS(Int)= 0.14420085 Iteration 19 RMS(Cart)= 0.00026027 RMS(Int)= 0.14214123 Iteration 20 RMS(Cart)= 0.00026371 RMS(Int)= 0.13994708 Iteration 21 RMS(Cart)= 0.00026920 RMS(Int)= 0.13745057 Iteration 22 RMS(Cart)= 0.00027840 RMS(Int)= 0.13384564 Iteration 23 RMS(Cart)= 0.00029968 RMS(Int)= 0.26825086 New curvilinear step failed, DQL= 4.44D+00 SP=-7.90D-03. ITry= 1 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00328245 RMS(Int)= 0.34212570 Iteration 2 RMS(Cart)= 0.02629344 RMS(Int)= 0.33463781 Iteration 3 RMS(Cart)= 0.00250388 RMS(Int)= 0.30897241 Iteration 4 RMS(Cart)= 0.00210446 RMS(Int)= 0.28355144 Iteration 5 RMS(Cart)= 0.00206955 RMS(Int)= 0.25844907 Iteration 6 RMS(Cart)= 0.00196822 RMS(Int)= 0.23375256 Iteration 7 RMS(Cart)= 0.00181772 RMS(Int)= 0.20970926 Iteration 8 RMS(Cart)= 0.00166466 RMS(Int)= 0.18717149 Iteration 9 RMS(Cart)= 0.00144407 RMS(Int)= 0.16901096 Iteration 10 RMS(Cart)= 0.00085079 RMS(Int)= 0.16049116 Iteration 11 RMS(Cart)= 0.00037317 RMS(Int)= 0.15732222 Iteration 12 RMS(Cart)= 0.00028706 RMS(Int)= 0.15494727 Iteration 13 RMS(Cart)= 0.00025916 RMS(Int)= 0.15281731 Iteration 14 RMS(Cart)= 0.00024662 RMS(Int)= 0.15079295 Iteration 15 RMS(Cart)= 0.00024032 RMS(Int)= 0.14881681 Iteration 16 RMS(Cart)= 0.00023727 RMS(Int)= 0.14685636 Iteration 17 RMS(Cart)= 0.00023627 RMS(Int)= 0.14488673 Iteration 18 RMS(Cart)= 0.00023676 RMS(Int)= 0.14288185 Iteration 19 RMS(Cart)= 0.00023856 RMS(Int)= 0.14080470 Iteration 20 RMS(Cart)= 0.00024175 RMS(Int)= 0.13858529 Iteration 21 RMS(Cart)= 0.00024686 RMS(Int)= 0.13603793 Iteration 22 RMS(Cart)= 0.00025528 RMS(Int)= 0.13218696 Iteration 23 RMS(Cart)= 0.00027729 RMS(Int)= 0.27115049 New curvilinear step failed, DQL= 4.44D+00 SP=-8.16D-03. ITry= 2 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00291385 RMS(Int)= 0.34145258 Iteration 2 RMS(Cart)= 0.02356740 RMS(Int)= 0.33424870 Iteration 3 RMS(Cart)= 0.00222803 RMS(Int)= 0.30859453 Iteration 4 RMS(Cart)= 0.00189751 RMS(Int)= 0.28311266 Iteration 5 RMS(Cart)= 0.00186979 RMS(Int)= 0.25790296 Iteration 6 RMS(Cart)= 0.00177985 RMS(Int)= 0.23306328 Iteration 7 RMS(Cart)= 0.00164323 RMS(Int)= 0.20885599 Iteration 8 RMS(Cart)= 0.00150467 RMS(Int)= 0.18615723 Iteration 9 RMS(Cart)= 0.00130656 RMS(Int)= 0.16787912 Iteration 10 RMS(Cart)= 0.00077075 RMS(Int)= 0.15931372 Iteration 11 RMS(Cart)= 0.00033887 RMS(Int)= 0.15612272 Iteration 12 RMS(Cart)= 0.00026078 RMS(Int)= 0.15373101 Iteration 13 RMS(Cart)= 0.00023546 RMS(Int)= 0.15158685 Iteration 14 RMS(Cart)= 0.00022405 RMS(Int)= 0.14954969 Iteration 15 RMS(Cart)= 0.00021829 RMS(Int)= 0.14756171 Iteration 16 RMS(Cart)= 0.00021549 RMS(Int)= 0.14559014 Iteration 17 RMS(Cart)= 0.00021453 RMS(Int)= 0.14360987 Iteration 18 RMS(Cart)= 0.00021493 RMS(Int)= 0.14159455 Iteration 19 RMS(Cart)= 0.00021651 RMS(Int)= 0.13950661 Iteration 20 RMS(Cart)= 0.00021935 RMS(Int)= 0.13727471 Iteration 21 RMS(Cart)= 0.00022380 RMS(Int)= 0.13470834 Iteration 22 RMS(Cart)= 0.00023159 RMS(Int)= 0.13078013 Iteration 23 RMS(Cart)= 0.00025183 RMS(Int)= 0.27232664 New curvilinear step failed, DQL= 4.44D+00 SP=-7.88D-03. ITry= 3 IFail=1 DXMaxC= 9.08D-02 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00257744 RMS(Int)= 0.34082450 Iteration 2 RMS(Cart)= 0.02080610 RMS(Int)= 0.33392563 Iteration 3 RMS(Cart)= 0.00195874 RMS(Int)= 0.30827965 Iteration 4 RMS(Cart)= 0.00168798 RMS(Int)= 0.28274328 Iteration 5 RMS(Cart)= 0.00166845 RMS(Int)= 0.25743568 Iteration 6 RMS(Cart)= 0.00158933 RMS(Int)= 0.23246307 Iteration 7 RMS(Cart)= 0.00146738 RMS(Int)= 0.20809791 Iteration 8 RMS(Cart)= 0.00134389 RMS(Int)= 0.18522631 Iteration 9 RMS(Cart)= 0.00117035 RMS(Int)= 0.16676484 Iteration 10 RMS(Cart)= 0.00069596 RMS(Int)= 0.15805324 Iteration 11 RMS(Cart)= 0.00030523 RMS(Int)= 0.15482677 Iteration 12 RMS(Cart)= 0.00023435 RMS(Int)= 0.15241652 Iteration 13 RMS(Cart)= 0.00021142 RMS(Int)= 0.15025800 Iteration 14 RMS(Cart)= 0.00020109 RMS(Int)= 0.14820854 Iteration 15 RMS(Cart)= 0.00019587 RMS(Int)= 0.14620954 Iteration 16 RMS(Cart)= 0.00019331 RMS(Int)= 0.14422786 Iteration 17 RMS(Cart)= 0.00019240 RMS(Int)= 0.14223816 Iteration 18 RMS(Cart)= 0.00019271 RMS(Int)= 0.14021385 Iteration 19 RMS(Cart)= 0.00019407 RMS(Int)= 0.13811705 Iteration 20 RMS(Cart)= 0.00019656 RMS(Int)= 0.13587573 Iteration 21 RMS(Cart)= 0.00020049 RMS(Int)= 0.13329679 Iteration 22 RMS(Cart)= 0.00020741 RMS(Int)= 0.12932814 Iteration 23 RMS(Cart)= 0.00022568 RMS(Int)= 0.27341654 New curvilinear step failed, DQL= 4.44D+00 SP=-7.57D-03. ITry= 4 IFail=1 DXMaxC= 8.03D-02 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.43D+00 SP=-3.71D-03. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.43D+00 SP=-9.26D-03. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.43D+00 SP=-1.33D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.44D+00 SP=-1.53D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.44D+00 SP=-1.45D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 4.44D+00 SP=-1.04D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.30D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00712974 RMS(Int)= 0.41351273 XScale= 0.19548172 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00142595 RMS(Int)= 0.41467913 XScale= 0.19525176 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00028519 RMS(Int)= 0.41492772 XScale= 0.19519809 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00005704 RMS(Int)= 0.41497808 XScale= 0.19518705 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.34337674 XScale= 0.19518754 Old curvilinear step not converged, using linear step: SCX= 4.98D-01 DXMaxT= 2.30D+00 SCLim= 1.15D+00 Fact= 1.00D+00 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99364 -0.02213 -0.00108 -0.02357 -0.02393 2.96972 R2 2.73857 0.02396 0.00104 0.03110 0.03311 2.77168 R3 2.03110 0.01117 0.00019 0.01015 0.01080 2.04190 R4 2.03099 0.01076 0.00019 0.00962 0.01012 2.04111 R5 3.12936 -0.00769 -0.00054 -0.02072 -0.02068 3.10868 R6 2.01401 0.01572 0.00034 0.01481 0.01665 2.03067 R7 2.01260 0.01632 0.00037 0.01574 0.01752 2.03012 R8 3.24849 -0.00764 0.00062 -0.00020 0.00158 3.25007 R9 3.26529 -0.01683 0.00184 0.01175 0.01574 3.28104 R10 2.07670 -0.00419 -0.00018 -0.00486 0.01030 2.08700 R11 3.10646 -0.01269 0.00105 0.01092 0.01328 3.11974 R12 2.01108 0.01590 0.00033 0.01511 0.01596 2.02704 R13 2.02843 0.01497 0.00042 0.01455 0.01614 2.04457 R14 2.75763 0.01144 0.00023 0.00716 0.00837 2.76600 R15 2.04001 0.00628 -0.00008 0.00450 0.00520 2.04520 R16 2.02647 0.01190 0.00026 0.01129 0.01186 2.03834 R17 2.83667 -0.05664 0.00001 -0.04040 -0.03893 2.79774 R18 2.84292 -0.02095 0.00129 -0.00835 -0.00706 2.83586 R19 2.01176 0.01233 0.00033 0.01171 0.01896 2.03072 R20 2.28158 -0.01569 -0.00033 -0.00398 -0.00423 2.27735 A1 1.85088 -0.00607 -0.00123 -0.01509 -0.01542 1.83546 A2 1.84445 0.00536 0.00040 0.02275 0.02285 1.86730 A3 1.92138 0.00192 -0.00017 -0.00546 -0.00594 1.91545 A4 1.96065 -0.00211 0.00038 0.00251 0.00335 1.96400 A5 1.94793 0.00405 0.00026 -0.00081 -0.00125 1.94668 A6 1.93368 -0.00311 0.00029 -0.00333 -0.00319 1.93050 A7 1.94232 -0.00442 -0.00079 -0.01396 -0.01514 1.92718 A8 1.91322 0.00673 0.00073 0.00448 0.00486 1.91808 A9 1.93843 -0.00741 -0.00074 -0.00535 -0.00580 1.93264 A10 1.97320 -0.00231 -0.00051 -0.01019 -0.01019 1.96301 A11 1.77740 0.01053 0.00044 0.02448 0.02457 1.80197 A12 1.91602 -0.00352 0.00083 0.00143 0.00245 1.91848 A13 1.91414 0.01836 0.00061 0.02105 0.02096 1.93510 A14 1.60415 0.00487 0.00219 0.04268 0.04619 1.65034 A15 1.53743 0.01724 0.00569 0.07950 0.08651 1.62394 A16 1.67548 -0.00775 0.00118 -0.00999 -0.01135 1.66413 A17 1.46611 0.00774 0.00529 0.00993 0.00975 1.47587 A18 3.14158 0.02353 0.01254 0.13001 -0.14157 3.00001 A19 2.15550 -0.01535 -0.00049 -0.01830 -0.01877 2.13672 A20 1.75773 0.00906 -0.00030 0.00681 0.00694 1.76466 A21 1.86425 0.00722 0.00038 0.01856 0.01801 1.88226 A22 1.79463 -0.00325 -0.00139 -0.01057 -0.01190 1.78273 A23 1.94054 0.00562 0.00062 -0.00309 -0.00226 1.93828 A24 1.93621 -0.00358 0.00124 0.00828 0.00951 1.94572 A25 1.58312 0.00421 -0.00213 -0.01986 -0.02244 1.56068 A26 1.86606 0.00024 -0.00047 -0.00248 -0.00239 1.86367 A27 1.98961 -0.00286 -0.00023 -0.00932 -0.00970 1.97992 A28 2.13559 -0.00645 0.00120 0.00646 0.00637 2.14196 A29 1.96500 0.00190 0.00004 0.00009 0.00078 1.96578 A30 1.90224 0.00260 0.00093 0.01628 0.01720 1.91944 A31 1.98901 -0.00518 0.00076 0.00862 0.00842 1.99742 A32 1.99093 0.01170 0.00202 0.04005 0.04233 2.03327 A33 2.03621 -0.00269 0.00130 0.01338 0.01167 2.04788 A34 2.07133 -0.00422 -0.00143 -0.04520 -0.04755 2.02378 A35 2.22126 -0.00613 0.00012 -0.00519 -0.00800 2.21326 A36 1.91583 0.00883 -0.00091 0.00751 0.00352 1.91935 A37 1.80098 0.00546 -0.00154 0.01366 0.01233 1.81331 A38 2.13223 0.00682 0.00079 0.01264 0.01244 2.14467 A39 2.22767 -0.00637 0.00095 0.00380 0.00408 2.23175 D1 0.41183 0.00480 -0.00076 -0.01483 -0.01604 0.39579 D2 2.60763 0.00359 -0.00145 -0.03476 -0.03635 2.57128 D3 -1.55523 -0.00116 -0.00041 -0.03347 -0.03382 -1.58905 D4 2.49642 0.00206 -0.00073 -0.00815 -0.00868 2.48774 D5 -1.59097 0.00085 -0.00141 -0.02808 -0.02899 -1.61995 D6 0.52936 -0.00390 -0.00037 -0.02679 -0.02646 0.50290 D7 -1.69788 0.00250 -0.00024 -0.00181 -0.00233 -1.70021 D8 0.49792 0.00129 -0.00093 -0.02173 -0.02264 0.47528 D9 2.61824 -0.00346 0.00011 -0.02045 -0.02011 2.59813 D10 -1.63095 -0.00236 -0.00318 -0.03226 -0.03516 -1.66611 D11 0.76764 0.00084 0.00203 0.04457 0.04820 0.81584 D12 2.64555 -0.00413 -0.00313 -0.05185 -0.05504 2.59051 D13 -1.23904 -0.00093 0.00208 0.02498 0.02832 -1.21073 D14 0.46151 -0.00154 -0.00401 -0.04873 -0.05242 0.40909 D15 2.86010 0.00166 0.00120 0.02810 0.03094 2.89104 D16 0.32778 0.00168 0.00168 0.03557 0.03784 0.36562 D17 -1.36629 0.00673 -0.00042 0.02902 0.03029 -1.33600 D18 1.77530 0.01478 0.00934 0.07347 0.07972 1.85502 D19 -1.83435 -0.00205 0.00171 0.04815 0.05040 -1.78395 D20 2.75477 0.00300 -0.00039 0.04160 0.04285 2.79761 D21 -0.38683 0.01104 0.00937 0.08604 0.09228 -0.29455 D22 2.39442 -0.00306 0.00071 0.03669 0.03774 2.43216 D23 0.70035 0.00199 -0.00139 0.03014 0.03019 0.73054 D24 -2.44125 0.01004 0.00837 0.07459 0.07962 -2.36163 D25 -0.38760 -0.00286 -0.00314 -0.05853 -0.06121 -0.44882 D26 -2.36566 0.00163 -0.00086 -0.04130 -0.04232 -2.40798 D27 1.89439 -0.00088 -0.00224 -0.05997 -0.06266 1.83174 D28 1.25643 0.00193 -0.00029 -0.01374 -0.01305 1.24338 D29 -0.72163 0.00642 0.00199 0.00349 0.00585 -0.71578 D30 -2.74476 0.00391 0.00061 -0.01519 -0.01449 -2.75925 D31 -1.88515 -0.02172 -0.01109 -0.14447 -0.15526 -2.04041 D32 2.41998 -0.01724 -0.00881 -0.12724 -0.13637 2.28361 D33 0.39685 -0.01974 -0.01019 -0.14592 -0.15671 0.24014 D34 1.15332 0.00103 0.00000 -0.01882 -0.02075 1.13258 D35 -2.46541 0.00942 0.00055 0.03585 0.03600 -2.42941 D36 -0.76671 -0.01752 -0.00097 -0.04460 -0.04670 -0.81341 D37 1.89774 -0.00912 -0.00042 0.01008 0.01005 1.90779 D38 0.80460 -0.00420 0.51438 -0.04673 3.11236 -2.36623 D39 -2.81413 0.00420 0.51493 0.00795 -3.11408 0.35497 D40 -0.34949 -0.00309 0.00227 0.03770 0.03777 -0.31171 D41 -2.51858 0.00217 0.00190 0.03882 0.03972 -2.47887 D42 1.66129 0.00049 0.00120 0.02584 0.02578 1.68707 D43 1.61029 -0.00182 0.00050 0.02858 0.02795 1.63825 D44 -0.55880 0.00343 0.00013 0.02970 0.02990 -0.52891 D45 -2.66211 0.00175 -0.00057 0.01672 0.01596 -2.64615 D46 -2.59999 -0.00520 0.00145 0.03082 0.03132 -2.56868 D47 1.51409 0.00005 0.00108 0.03195 0.03326 1.54736 D48 -0.58921 -0.00163 0.00039 0.01896 0.01932 -0.56989 D49 1.44111 0.00333 0.00147 0.00972 0.01108 1.45220 D50 -0.93735 -0.00629 -0.00419 -0.08096 -0.08661 -1.02396 D51 -2.91122 0.00487 -0.00024 -0.00519 -0.00557 -2.91679 D52 0.99351 -0.00475 -0.00591 -0.09587 -0.10327 0.89024 D53 -0.59155 0.00409 0.00272 0.02935 0.03201 -0.55954 D54 -2.97001 -0.00553 -0.00295 -0.06133 -0.06569 -3.03570 D55 -0.94416 -0.00226 -0.00197 -0.04988 -0.05257 -0.99673 D56 2.64692 -0.00008 0.00472 0.07195 0.07383 2.72075 D57 1.43348 0.00016 0.00316 0.02748 0.03236 1.46584 D58 -1.25863 0.00234 0.00984 0.14931 0.15876 -1.09987 D59 -0.18595 0.00511 0.00121 0.04809 0.04895 -0.13700 D60 -2.81442 -0.00922 0.00074 -0.01433 -0.01505 -2.82947 D61 2.57940 0.00023 -0.00411 -0.05431 -0.05719 2.52221 D62 -0.04907 -0.01411 -0.00458 -0.11673 -0.12119 -0.17026 Item Value Threshold Converged? Maximum Force 0.056641 0.000450 NO RMS Force 0.010257 0.000300 NO Maximum Displacement 0.162485 0.001800 NO RMS Displacement 0.035649 0.001200 NO Predicted change in Energy=-6.423161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010992 0.100865 -0.061672 2 6 0 -0.081759 0.102773 1.508238 3 6 0 1.418941 -0.100616 2.150648 4 6 0 2.635761 0.322094 1.011090 5 6 0 2.384088 0.253522 -0.619066 6 6 0 1.227458 -0.613498 -0.389031 7 6 0 1.464429 -1.887216 0.327469 8 6 0 1.478200 -1.805183 1.825835 9 8 0 1.929802 -2.604634 2.606385 10 1 0 2.077743 -2.706241 -0.000913 11 1 0 3.304319 -0.104007 -1.062534 12 1 0 2.111359 1.203324 -1.051461 13 1 0 3.344958 -0.468137 1.163348 14 1 0 3.043099 1.281433 1.301498 15 1 0 1.492619 0.956033 2.463288 16 1 0 -0.557053 1.003202 1.851822 17 1 0 -0.620833 -0.754991 1.865663 18 1 0 -0.892122 -0.413949 -0.416798 19 1 0 0.008906 1.117006 -0.427313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571506 0.000000 3 C 2.641906 1.645041 0.000000 4 C 2.864448 2.771313 1.719862 0.000000 5 C 2.463818 3.260146 2.954360 1.650895 0.000000 6 C 1.466709 2.413861 2.598015 2.195219 1.463705 7 C 2.506145 2.782978 2.553035 2.592375 2.514847 8 C 3.068126 2.484882 1.736250 2.555204 3.322114 9 O 4.266724 3.547162 2.595916 3.407210 4.333470 10 H 3.499478 3.851174 3.442748 3.241350 3.039104 11 H 3.469148 4.256426 3.725480 2.220012 1.082274 12 H 2.588333 3.545849 3.526075 2.303406 1.078643 13 H 3.617574 3.491029 2.195307 1.072665 2.149666 14 H 3.546751 3.346150 2.295431 1.081939 2.275844 15 H 3.060651 2.029493 1.104391 1.953850 3.284684 16 H 2.184915 1.074582 2.283039 3.371171 3.913773 17 H 2.195226 1.074296 2.161042 3.534941 4.027472 18 H 1.080526 2.151616 3.468569 3.876413 3.349624 19 H 1.080107 2.187064 3.180674 3.098589 2.534535 6 7 8 9 10 6 C 0.000000 7 C 1.480501 0.000000 8 C 2.527571 1.500674 0.000000 9 O 3.664755 2.434075 1.205124 0.000000 10 H 2.291984 1.074612 2.123291 2.613468 0.000000 11 H 2.241995 2.914985 3.817249 4.647946 3.066456 12 H 2.126249 3.445490 4.210800 5.283308 4.048392 13 H 2.629604 2.499774 2.389847 2.941027 2.823198 14 H 3.121731 3.671684 3.500148 4.247785 4.304617 15 H 3.266414 3.556204 2.833879 3.590259 4.452742 16 H 3.289319 3.842467 3.468423 4.446380 4.912712 17 H 2.918877 2.827772 2.347431 3.236602 3.817564 18 H 2.129134 2.877113 3.547304 4.679956 3.774607 19 H 2.116832 3.422512 3.971737 5.171438 4.367965 11 12 13 14 15 11 H 0.000000 12 H 1.769856 0.000000 13 H 2.255836 3.036598 0.000000 14 H 2.752513 2.531927 1.780787 0.000000 15 H 4.103336 3.577353 2.673811 1.964593 0.000000 16 H 4.962820 3.948357 4.226645 3.652583 2.139456 17 H 4.940136 4.450785 4.037702 4.229622 2.784141 18 H 4.257130 3.469765 4.522460 4.616581 3.982303 19 H 3.571293 2.194840 4.021459 3.496019 3.253136 16 17 18 19 16 H 0.000000 17 H 1.759404 0.000000 18 H 2.695778 2.323690 0.000000 19 H 2.351109 3.026331 1.776452 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.403176 1.037742 0.653798 2 6 0 -0.328528 1.689367 -0.289679 3 6 0 0.478690 0.527292 -1.128809 4 6 0 -0.431233 -0.931034 -1.185852 5 6 0 -1.547463 -1.323551 -0.034586 6 6 0 -0.943969 -0.339133 0.864939 7 6 0 0.486963 -0.513802 1.202295 8 6 0 1.467783 0.048395 0.215407 9 8 0 2.639012 -0.213245 0.105449 10 1 0 0.928281 -1.340670 1.727955 11 1 0 -1.467313 -2.390632 0.127374 12 1 0 -2.557997 -1.067808 -0.311870 13 1 0 0.336297 -1.660377 -1.013903 14 1 0 -0.849165 -1.022419 -2.179619 15 1 0 -0.041328 0.765257 -2.073602 16 1 0 -0.796753 2.410781 -0.933927 17 1 0 0.446646 2.160928 0.285514 18 1 0 -1.413432 1.615359 1.566920 19 1 0 -2.371741 1.063891 0.176485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5687775 1.6304171 1.4746375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 445.2402767438 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 8.45D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999750 -0.017150 -0.004575 -0.013581 Ang= -2.56 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) = -385.970525786 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0051 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 -0.006730237 0.002000260 0.025872874 2 6 0.030924693 -0.007527950 -0.009381927 3 6 -0.021849296 0.021984346 -0.106759937 4 6 -0.015720772 -0.000536159 0.000544815 5 6 0.000514828 -0.000793436 0.013847944 6 6 0.016577801 -0.066947675 0.034371483 7 6 -0.024983733 0.035577037 -0.000810464 8 6 0.026703275 0.024347465 0.011645597 9 8 -0.014647679 -0.000522727 -0.010062692 10 1 0.008900906 0.002981017 -0.007566715 11 1 0.000133065 -0.007869618 -0.002180447 12 1 -0.000437511 0.007149903 -0.002416956 13 1 0.013408144 -0.000754495 0.002151652 14 1 0.004001892 0.008405529 -0.001951647 15 1 0.007052332 -0.025780450 0.058838003 16 1 -0.004572971 0.007526832 0.003121345 17 1 -0.013624386 -0.002666797 0.003324241 18 1 -0.003763089 -0.002290942 -0.008200772 19 1 -0.001887262 0.005717858 -0.004386395 ------------------------------------------------------------------- Cartesian Forces: Max 0.106759937 RMS 0.022695183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052905625 RMS 0.008684807 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.78D-02 DEPred=-6.42D-02 R= 4.33D-01 Trust test= 4.33D-01 RLast= 4.43D+00 DXMaxT set to 2.30D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06489 0.00366 0.00518 0.01397 0.01977 Eigenvalues --- 0.02277 0.02497 0.03139 0.03508 0.03683 Eigenvalues --- 0.03940 0.04506 0.04951 0.05243 0.05324 Eigenvalues --- 0.05702 0.06173 0.07172 0.07204 0.07839 Eigenvalues --- 0.07969 0.09254 0.09655 0.11009 0.11286 Eigenvalues --- 0.12482 0.14588 0.15472 0.17392 0.19519 Eigenvalues --- 0.21919 0.23189 0.23648 0.24575 0.25750 Eigenvalues --- 0.27086 0.27833 0.28559 0.31156 0.31262 Eigenvalues --- 0.31580 0.31696 0.31892 0.32006 0.32022 Eigenvalues --- 0.32032 0.33177 0.33843 0.48084 0.66477 Eigenvalues --- 1.04228 RFO step: Lambda=-7.60411270D-02 EMin=-6.48931153D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06974193 RMS(Int)= 0.03833734 Iteration 2 RMS(Cart)= 0.03014968 RMS(Int)= 0.01276675 Iteration 3 RMS(Cart)= 0.00283978 RMS(Int)= 0.01233091 Iteration 4 RMS(Cart)= 0.00014252 RMS(Int)= 0.01233046 Iteration 5 RMS(Cart)= 0.00000706 RMS(Int)= 0.01233046 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.01233046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96972 -0.01673 0.00000 0.03258 0.02156 2.99128 R2 2.77168 0.01295 0.00000 -0.07290 -0.08172 2.68996 R3 2.04190 0.00685 0.00000 -0.03632 -0.03632 2.00558 R4 2.04111 0.00683 0.00000 -0.03196 -0.03196 2.00914 R5 3.10868 -0.01489 0.00000 -0.17308 -0.16942 2.93926 R6 2.03067 0.00933 0.00000 -0.05635 -0.05635 1.97431 R7 2.03012 0.01007 0.00000 -0.05338 -0.05338 1.97675 R8 3.25007 -0.00708 0.00000 -0.02536 -0.02906 3.22101 R9 3.28104 -0.02094 0.00000 -0.13101 -0.13345 3.14758 R10 2.08700 -0.00754 0.00000 -0.04387 -0.04387 2.04312 R11 3.11974 -0.01254 0.00000 -0.03609 -0.03255 3.08719 R12 2.02704 0.00973 0.00000 -0.05249 -0.05249 1.97455 R13 2.04457 0.00844 0.00000 -0.05966 -0.05966 1.98491 R14 2.76600 0.00436 0.00000 -0.06780 -0.06163 2.70437 R15 2.04520 0.00361 0.00000 -0.02164 -0.02164 2.02356 R16 2.03834 0.00738 0.00000 -0.03690 -0.03690 2.00144 R17 2.79774 -0.05291 0.00000 0.00121 0.00661 2.80435 R18 2.83586 -0.01866 0.00000 0.00423 0.01222 2.84808 R19 2.03072 0.00512 0.00000 -0.06957 -0.06957 1.96116 R20 2.27735 -0.01166 0.00000 0.02206 0.02206 2.29941 A1 1.83546 -0.00397 0.00000 0.02940 0.01921 1.85466 A2 1.86730 0.00452 0.00000 0.00547 0.00777 1.87508 A3 1.91545 0.00269 0.00000 0.03620 0.03992 1.95536 A4 1.96400 -0.00253 0.00000 -0.02653 -0.02823 1.93577 A5 1.94668 0.00217 0.00000 -0.03543 -0.02929 1.91740 A6 1.93050 -0.00262 0.00000 -0.00356 -0.00612 1.92438 A7 1.92718 -0.00357 0.00000 -0.02935 -0.02034 1.90684 A8 1.91808 0.00580 0.00000 0.04472 0.04626 1.96434 A9 1.93264 -0.00538 0.00000 0.00604 -0.00204 1.93060 A10 1.96301 -0.00150 0.00000 0.02720 0.01999 1.98300 A11 1.80197 0.00754 0.00000 -0.04165 -0.04058 1.76139 A12 1.91848 -0.00319 0.00000 -0.01231 -0.01096 1.90752 A13 1.93510 0.01343 0.00000 -0.00396 -0.00878 1.92632 A14 1.65034 0.00393 0.00000 0.10014 0.09071 1.74105 A15 1.62394 0.01620 0.00000 0.31873 0.28710 1.91104 A16 1.66413 -0.00582 0.00000 0.02392 0.04389 1.70801 A17 1.47587 0.00493 0.00000 0.00376 0.05522 1.53108 A18 3.00001 -0.02191 0.00000 -0.45849 -0.44836 2.55165 A19 2.13672 -0.01075 0.00000 0.02223 0.01604 2.15276 A20 1.76466 0.00662 0.00000 -0.01146 -0.01369 1.75098 A21 1.88226 0.00506 0.00000 -0.01046 -0.00544 1.87682 A22 1.78273 -0.00253 0.00000 0.00118 0.00338 1.78611 A23 1.93828 0.00443 0.00000 0.01036 0.01131 1.94959 A24 1.94572 -0.00337 0.00000 -0.01758 -0.01834 1.92739 A25 1.56068 0.00206 0.00000 -0.04622 -0.04180 1.51888 A26 1.86367 0.00092 0.00000 0.01396 0.00837 1.87204 A27 1.97992 -0.00126 0.00000 0.03886 0.03977 2.01969 A28 2.14196 -0.00658 0.00000 -0.05338 -0.04980 2.09216 A29 1.96578 0.00308 0.00000 0.05941 0.05403 2.01981 A30 1.91944 0.00166 0.00000 -0.01136 -0.01032 1.90912 A31 1.99742 -0.00467 0.00000 -0.03263 -0.03538 1.96205 A32 2.03327 0.00718 0.00000 -0.02827 -0.03497 1.99829 A33 2.04788 -0.00085 0.00000 0.01843 0.02562 2.07350 A34 2.02378 0.00010 0.00000 0.08855 0.09093 2.11472 A35 2.21326 -0.00760 0.00000 -0.05875 -0.06078 2.15248 A36 1.91935 0.00608 0.00000 -0.02051 -0.02368 1.89567 A37 1.81331 0.00199 0.00000 -0.09324 -0.10094 1.71237 A38 2.14467 0.00633 0.00000 0.02275 0.03027 2.17494 A39 2.23175 -0.00444 0.00000 0.06856 0.06307 2.29482 D1 0.39579 0.00334 0.00000 -0.05012 -0.04228 0.35352 D2 2.57128 0.00301 0.00000 -0.00449 0.00220 2.57348 D3 -1.58905 -0.00066 0.00000 0.01388 0.01869 -1.57036 D4 2.48774 0.00061 0.00000 -0.06314 -0.06127 2.42648 D5 -1.61995 0.00028 0.00000 -0.01751 -0.01679 -1.63675 D6 0.50290 -0.00339 0.00000 0.00086 -0.00030 0.50260 D7 -1.70021 0.00164 0.00000 -0.04388 -0.04046 -1.74067 D8 0.47528 0.00131 0.00000 0.00175 0.00401 0.47929 D9 2.59813 -0.00236 0.00000 0.02012 0.02050 2.61863 D10 -1.66611 -0.00224 0.00000 -0.00917 -0.01405 -1.68016 D11 0.81584 -0.00034 0.00000 -0.06119 -0.06087 0.75497 D12 2.59051 -0.00400 0.00000 -0.01979 -0.02010 2.57041 D13 -1.21073 -0.00210 0.00000 -0.07180 -0.06692 -1.27764 D14 0.40909 -0.00026 0.00000 0.03315 0.02942 0.43851 D15 2.89104 0.00164 0.00000 -0.01887 -0.01739 2.87365 D16 0.36562 0.00187 0.00000 0.05235 0.04960 0.41522 D17 -1.33600 0.00484 0.00000 -0.01249 -0.03308 -1.36908 D18 1.85502 0.01357 0.00000 0.17684 0.21762 2.07264 D19 -1.78395 -0.00194 0.00000 -0.00346 -0.01019 -1.79415 D20 2.79761 0.00102 0.00000 -0.06830 -0.09287 2.70474 D21 -0.29455 0.00976 0.00000 0.12103 0.15783 -0.13672 D22 2.43216 -0.00192 0.00000 0.02270 0.01751 2.44967 D23 0.73054 0.00104 0.00000 -0.04214 -0.06517 0.66537 D24 -2.36163 0.00978 0.00000 0.14719 0.18553 -2.17609 D25 -0.44882 -0.00225 0.00000 -0.01306 -0.01801 -0.46682 D26 -2.40798 0.00097 0.00000 -0.01627 -0.01924 -2.42722 D27 1.83174 -0.00026 0.00000 0.01272 0.00931 1.84105 D28 1.24338 0.00159 0.00000 0.10394 0.09649 1.33987 D29 -0.71578 0.00481 0.00000 0.10073 0.09526 -0.62053 D30 -2.75925 0.00358 0.00000 0.12972 0.12381 -2.63544 D31 -2.04041 -0.02034 0.00000 -0.35708 -0.34573 -2.38614 D32 2.28361 -0.01712 0.00000 -0.36029 -0.34696 1.93665 D33 0.24014 -0.01835 0.00000 -0.33130 -0.31841 -0.07827 D34 1.13258 0.00110 0.00000 0.01698 0.01970 1.15228 D35 -2.42941 0.00781 0.00000 0.02705 0.01593 -2.41347 D36 -0.81341 -0.01229 0.00000 0.00483 0.00479 -0.80861 D37 1.90779 -0.00558 0.00000 0.01490 0.00103 1.90882 D38 -2.36623 -0.00709 0.00000 -0.20449 -0.14781 -2.51404 D39 0.35497 -0.00038 0.00000 -0.19442 -0.15157 0.20340 D40 -0.31171 -0.00356 0.00000 -0.04865 -0.04018 -0.35190 D41 -2.47887 0.00251 0.00000 0.02188 0.02551 -2.45336 D42 1.68707 0.00058 0.00000 0.00249 0.00694 1.69401 D43 1.63825 -0.00224 0.00000 -0.05164 -0.04733 1.59092 D44 -0.52891 0.00383 0.00000 0.01890 0.01836 -0.51054 D45 -2.64615 0.00190 0.00000 -0.00049 -0.00021 -2.64637 D46 -2.56868 -0.00556 0.00000 -0.06672 -0.06165 -2.63032 D47 1.54736 0.00052 0.00000 0.00382 0.00405 1.55140 D48 -0.56989 -0.00141 0.00000 -0.01557 -0.01453 -0.58442 D49 1.45220 0.00226 0.00000 0.02182 0.02221 1.47441 D50 -1.02396 -0.00282 0.00000 0.09300 0.09656 -0.92740 D51 -2.91679 0.00332 0.00000 -0.00437 -0.00307 -2.91986 D52 0.89024 -0.00176 0.00000 0.06681 0.07128 0.96152 D53 -0.55954 0.00214 0.00000 -0.01083 -0.01184 -0.57138 D54 -3.03570 -0.00295 0.00000 0.06034 0.06251 -2.97319 D55 -0.99673 -0.00063 0.00000 0.06730 0.05823 -0.93850 D56 2.72075 0.00011 0.00000 0.04864 0.04821 2.76895 D57 1.46584 -0.00001 0.00000 -0.00648 -0.01709 1.44875 D58 -1.09987 0.00073 0.00000 -0.02515 -0.02712 -1.12699 D59 -0.13700 0.00370 0.00000 0.00579 0.00481 -0.13219 D60 -2.82947 -0.00718 0.00000 0.01353 0.02483 -2.80464 D61 2.52221 -0.00104 0.00000 0.00172 -0.00514 2.51706 D62 -0.17026 -0.01191 0.00000 0.00947 0.01487 -0.15539 Item Value Threshold Converged? Maximum Force 0.052906 0.000450 NO RMS Force 0.008685 0.000300 NO Maximum Displacement 0.441255 0.001800 NO RMS Displacement 0.087877 0.001200 NO Predicted change in Energy=-6.111312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035921 0.099747 -0.094716 2 6 0 -0.057135 0.116540 1.485374 3 6 0 1.356211 -0.132564 2.085066 4 6 0 2.562380 0.308977 0.964589 5 6 0 2.333207 0.296902 -0.652882 6 6 0 1.237457 -0.592606 -0.415976 7 6 0 1.473035 -1.820014 0.384167 8 6 0 1.458197 -1.783678 1.890796 9 8 0 1.910767 -2.550581 2.720033 10 1 0 2.098518 -2.589275 0.077515 11 1 0 3.233785 -0.073142 -1.098626 12 1 0 2.082651 1.229170 -1.088570 13 1 0 3.239735 -0.475023 1.099950 14 1 0 2.980798 1.215483 1.290850 15 1 0 1.653109 0.722531 2.676338 16 1 0 -0.520608 0.978847 1.850262 17 1 0 -0.571150 -0.725575 1.833012 18 1 0 -0.812229 -0.424948 -0.457632 19 1 0 0.064277 1.080988 -0.503054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582917 0.000000 3 C 2.559020 1.555387 0.000000 4 C 2.747527 2.677706 1.704486 0.000000 5 C 2.372330 3.212228 2.938593 1.633671 0.000000 6 C 1.423464 2.407071 2.545772 2.115239 1.431090 7 C 2.445426 2.702650 2.398790 2.460929 2.509323 8 C 3.084221 2.464026 1.665629 2.540922 3.400699 9 O 4.296755 3.537027 2.560766 3.418078 4.434318 10 H 3.393348 3.735016 3.258329 3.066257 2.986398 11 H 3.356198 4.188459 3.696581 2.203102 1.070822 12 H 2.540167 3.527296 3.529023 2.300513 1.059116 13 H 3.467278 3.371625 2.152997 1.044887 2.118982 14 H 3.440489 3.236442 2.255504 1.050368 2.245275 15 H 3.268317 2.170381 1.081175 1.981889 3.424529 16 H 2.205783 1.044760 2.193814 3.276883 3.856818 17 H 2.183077 1.046050 2.032219 3.412253 3.957326 18 H 1.061306 2.153752 3.354539 3.734883 3.233104 19 H 1.063193 2.213311 3.136904 2.998416 2.405262 6 7 8 9 10 6 C 0.000000 7 C 1.484000 0.000000 8 C 2.605490 1.507140 0.000000 9 O 3.757867 2.486284 1.216797 0.000000 10 H 2.229719 1.037799 2.084942 2.649462 0.000000 11 H 2.172827 2.889719 3.874957 4.740279 3.000510 12 H 2.117925 3.440656 4.282968 5.368568 3.992559 13 H 2.514155 2.332933 2.347742 2.949367 2.611094 14 H 3.036722 3.508514 3.416609 4.167826 4.089839 15 H 3.385965 3.427975 2.633657 3.283529 4.233241 16 H 3.270488 3.735997 3.398361 4.373209 4.768013 17 H 2.889064 2.734162 2.289361 3.205834 3.698956 18 H 2.056953 2.806647 3.537810 4.693675 3.666489 19 H 2.045691 3.344783 3.984952 5.194816 4.236275 11 12 13 14 15 11 H 0.000000 12 H 1.738168 0.000000 13 H 2.235013 3.005452 0.000000 14 H 2.726564 2.543323 1.720844 0.000000 15 H 4.169171 3.823051 2.537029 1.981246 0.000000 16 H 4.888567 3.934000 4.100840 3.553700 2.339475 17 H 4.847443 4.404467 3.888831 4.083869 2.784877 18 H 4.111553 3.393305 4.341312 4.487233 4.149261 19 H 3.425274 2.106804 3.882567 3.426700 3.572311 16 17 18 19 16 H 0.000000 17 H 1.705259 0.000000 18 H 2.716994 2.322832 0.000000 19 H 2.427060 3.020702 1.743034 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.386916 1.031701 0.614700 2 6 0 -0.243999 1.665288 -0.278572 3 6 0 0.529276 0.527829 -1.004839 4 6 0 -0.449483 -0.860799 -1.142733 5 6 0 -1.660806 -1.212342 -0.104467 6 6 0 -1.022508 -0.328531 0.822610 7 6 0 0.411672 -0.539642 1.140125 8 6 0 1.496577 0.001603 0.244855 9 8 0 2.671194 -0.295246 0.131937 10 1 0 0.770615 -1.386501 1.620767 11 1 0 -1.637849 -2.269533 0.064293 12 1 0 -2.631654 -0.927325 -0.417430 13 1 0 0.251227 -1.605781 -0.928735 14 1 0 -0.763135 -0.928833 -2.142866 15 1 0 0.431001 0.650630 -2.074512 16 1 0 -0.602958 2.405107 -0.923041 17 1 0 0.512479 2.067228 0.321767 18 1 0 -1.404621 1.563713 1.532861 19 1 0 -2.337547 1.082629 0.141324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7796304 1.6245596 1.4653257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 451.4453328972 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 7.07D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999624 -0.008874 0.014838 0.021290 Ang= -3.14 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) = -385.992846703 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0034 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 -0.028767593 0.010982834 0.036374221 2 6 0.037590065 -0.006351651 -0.019394059 3 6 0.011203609 0.013445922 -0.080836669 4 6 -0.023415322 0.007264840 0.006513268 5 6 0.022402542 -0.013423373 0.015438126 6 6 0.010613987 -0.089188305 0.048608991 7 6 -0.034295593 0.021191033 -0.012824053 8 6 0.025867369 0.049571573 0.002527073 9 8 -0.017642423 0.000473897 -0.020334412 10 1 0.026476970 -0.020730131 -0.017900047 11 1 0.010914804 -0.007512945 -0.003607206 12 1 -0.007250596 0.018305789 -0.006238868 13 1 0.027573802 -0.015447917 0.002843644 14 1 0.012462757 0.032035480 0.005549316 15 1 -0.004718091 -0.021582078 0.044256253 16 1 -0.014346167 0.028382750 0.006748372 17 1 -0.030503086 -0.019229516 0.006761908 18 1 -0.017969483 -0.007341888 -0.009955734 19 1 -0.006197549 0.019153686 -0.004530124 ------------------------------------------------------------------- Cartesian Forces: Max 0.089188305 RMS 0.026029716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053089381 RMS 0.013629129 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.23D-02 DEPred=-6.11D-02 R= 3.65D-01 Trust test= 3.65D-01 RLast= 1.01D+00 DXMaxT set to 2.30D+00 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00483 0.01617 0.02012 0.02346 Eigenvalues --- 0.02550 0.02643 0.03361 0.03701 0.04092 Eigenvalues --- 0.04698 0.05042 0.05210 0.05336 0.05651 Eigenvalues --- 0.06021 0.07133 0.07319 0.07843 0.08441 Eigenvalues --- 0.09099 0.09813 0.10681 0.11008 0.12231 Eigenvalues --- 0.14437 0.15075 0.16576 0.19850 0.20881 Eigenvalues --- 0.23181 0.24069 0.24583 0.25614 0.25694 Eigenvalues --- 0.27465 0.28087 0.30009 0.31166 0.31387 Eigenvalues --- 0.31584 0.31862 0.32002 0.32022 0.32030 Eigenvalues --- 0.32456 0.33445 0.46822 0.51007 0.87094 Eigenvalues --- 1.14656 RFO step: Lambda=-4.04020924D-02 EMin= 3.67666651D-03 Quartic linear search produced a step of -0.05899. Iteration 1 RMS(Cart)= 0.04528050 RMS(Int)= 0.00259694 Iteration 2 RMS(Cart)= 0.00204709 RMS(Int)= 0.00154441 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00154436 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00154436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99128 -0.02379 -0.00127 -0.01121 -0.01090 2.98038 R2 2.68996 0.05309 0.00482 0.08033 0.08631 2.77626 R3 2.00558 0.02139 0.00214 0.02199 0.02413 2.02971 R4 2.00914 0.01925 0.00189 0.01891 0.02080 2.02994 R5 2.93926 0.00842 0.00999 -0.00717 0.00240 2.94166 R6 1.97431 0.03215 0.00332 0.03485 0.03818 2.01249 R7 1.97675 0.03272 0.00315 0.03485 0.03800 2.01475 R8 3.22101 -0.00281 0.00171 -0.00503 -0.00250 3.21851 R9 3.14758 -0.02026 0.00787 -0.02300 -0.01509 3.13249 R10 2.04312 0.00584 0.00259 0.01492 0.01751 2.06063 R11 3.08719 -0.00579 0.00192 0.01602 0.01710 3.10429 R12 1.97455 0.02983 0.00310 0.03055 0.03365 2.00820 R13 1.98491 0.03434 0.00352 0.03937 0.04289 2.02779 R14 2.70437 0.03396 0.00364 0.05438 0.05678 2.76115 R15 2.02356 0.01328 0.00128 0.01558 0.01685 2.04041 R16 2.00144 0.02040 0.00218 0.01964 0.02182 2.02326 R17 2.80435 -0.04940 -0.00039 -0.02177 -0.02251 2.78184 R18 2.84808 -0.01527 -0.00072 -0.01199 -0.01356 2.83452 R19 1.96116 0.03661 0.00410 0.04322 0.04733 2.00848 R20 2.29941 -0.02072 -0.00130 0.00102 -0.00028 2.29913 A1 1.85466 -0.01033 -0.00113 -0.00502 -0.00524 1.84942 A2 1.87508 0.00729 -0.00046 0.01215 0.01162 1.88670 A3 1.95536 -0.00376 -0.00235 -0.02419 -0.02696 1.92841 A4 1.93577 -0.00079 0.00167 0.00897 0.01049 1.94626 A5 1.91740 0.01097 0.00173 0.01185 0.01301 1.93041 A6 1.92438 -0.00371 0.00036 -0.00378 -0.00329 1.92108 A7 1.90684 -0.00178 0.00120 -0.01796 -0.01815 1.88869 A8 1.96434 0.00532 -0.00273 0.00600 0.00334 1.96768 A9 1.93060 -0.01113 0.00012 -0.01569 -0.01459 1.91601 A10 1.98300 -0.00393 -0.00118 0.00965 0.00910 1.99210 A11 1.76139 0.01441 0.00239 0.02019 0.02268 1.78408 A12 1.90752 -0.00268 0.00065 -0.00176 -0.00153 1.90599 A13 1.92632 0.02474 0.00052 0.04158 0.04182 1.96814 A14 1.74105 -0.00115 -0.00535 0.05433 0.04947 1.79052 A15 1.91104 0.00425 -0.01694 0.09471 0.08090 1.99194 A16 1.70801 -0.00771 -0.00259 -0.01158 -0.01711 1.69091 A17 1.53108 0.00356 -0.00326 -0.00683 -0.01862 1.51247 A18 2.55165 -0.00893 0.02645 -0.16087 -0.13546 2.41619 A19 2.15276 -0.02030 -0.00095 -0.04138 -0.04119 2.11158 A20 1.75098 0.01065 0.00081 0.00503 0.00615 1.75713 A21 1.87682 0.00833 0.00032 0.02575 0.02492 1.90174 A22 1.78611 -0.00340 -0.00020 0.00060 -0.00026 1.78585 A23 1.94959 0.00826 -0.00067 0.00958 0.00908 1.95867 A24 1.92739 -0.00372 0.00108 0.00032 0.00137 1.92875 A25 1.51888 0.01059 0.00247 0.01855 0.01971 1.53859 A26 1.87204 0.00020 -0.00049 -0.00198 -0.00173 1.87031 A27 2.01969 -0.00819 -0.00235 -0.02118 -0.02372 1.99597 A28 2.09216 -0.00342 0.00294 0.01441 0.01650 2.10866 A29 2.01981 -0.00309 -0.00319 -0.01718 -0.01890 2.00091 A30 1.90912 0.00387 0.00061 0.00655 0.00689 1.91601 A31 1.96205 -0.00668 0.00209 -0.00754 -0.00414 1.95791 A32 1.99829 0.01511 0.00206 0.03575 0.03785 2.03615 A33 2.07350 -0.00559 -0.00151 -0.01255 -0.01547 2.05803 A34 2.11472 -0.02085 -0.00536 -0.05992 -0.06601 2.04870 A35 2.15248 0.00251 0.00359 0.00355 0.00643 2.15891 A36 1.89567 0.01540 0.00140 0.01993 0.02021 1.91588 A37 1.71237 0.02076 0.00595 0.04236 0.04922 1.76159 A38 2.17494 0.00068 -0.00179 -0.01041 -0.01344 2.16150 A39 2.29482 -0.01581 -0.00372 -0.02454 -0.02728 2.26754 D1 0.35352 0.00894 0.00249 -0.02119 -0.01886 0.33465 D2 2.57348 0.00636 -0.00013 -0.01806 -0.01861 2.55487 D3 -1.57036 -0.00149 -0.00110 -0.02757 -0.02884 -1.59920 D4 2.42648 0.00634 0.00361 -0.00722 -0.00346 2.42302 D5 -1.63675 0.00376 0.00099 -0.00409 -0.00320 -1.63995 D6 0.50260 -0.00409 0.00002 -0.01360 -0.01343 0.48917 D7 -1.74067 0.00427 0.00239 -0.01867 -0.01635 -1.75703 D8 0.47929 0.00169 -0.00024 -0.01554 -0.01610 0.46319 D9 2.61863 -0.00616 -0.00121 -0.02504 -0.02633 2.59231 D10 -1.68016 0.00417 0.00083 0.02010 0.02146 -1.65870 D11 0.75497 0.00495 0.00359 0.03282 0.03670 0.79167 D12 2.57041 0.00182 0.00119 0.00391 0.00518 2.57559 D13 -1.27764 0.00260 0.00395 0.01663 0.02042 -1.25722 D14 0.43851 -0.00040 -0.00174 -0.00535 -0.00685 0.43166 D15 2.87365 0.00037 0.00103 0.00737 0.00839 2.88204 D16 0.41522 0.00358 -0.00293 0.06411 0.06184 0.47706 D17 -1.36908 0.00617 0.00195 0.04350 0.04648 -1.32260 D18 2.07264 0.01892 -0.01284 0.11068 0.09420 2.16684 D19 -1.79415 0.00092 0.00060 0.06325 0.06513 -1.72901 D20 2.70474 0.00351 0.00548 0.04263 0.04977 2.75451 D21 -0.13672 0.01627 -0.00931 0.10982 0.09750 -0.03922 D22 2.44967 -0.00267 -0.00103 0.04922 0.04907 2.49874 D23 0.66537 -0.00008 0.00384 0.02860 0.03371 0.69908 D24 -2.17609 0.01267 -0.01095 0.09579 0.08144 -2.09466 D25 -0.46682 -0.00669 0.00106 -0.07883 -0.07727 -0.54409 D26 -2.42722 -0.00122 0.00113 -0.06422 -0.06292 -2.49014 D27 1.84105 -0.00469 -0.00055 -0.07583 -0.07635 1.76469 D28 1.33987 -0.00542 -0.00569 -0.01472 -0.02026 1.31961 D29 -0.62053 0.00006 -0.00562 -0.00012 -0.00591 -0.62643 D30 -2.63544 -0.00342 -0.00730 -0.01173 -0.01934 -2.65479 D31 -2.38614 -0.01489 0.02040 -0.18149 -0.16175 -2.54789 D32 1.93665 -0.00941 0.02047 -0.16688 -0.14740 1.78925 D33 -0.07827 -0.01289 0.01878 -0.17849 -0.16083 -0.23910 D34 1.15228 0.00396 -0.00116 -0.01319 -0.01597 1.13630 D35 -2.41347 0.01127 -0.00094 -0.00313 -0.00352 -2.41699 D36 -0.80861 -0.01961 -0.00028 -0.06549 -0.06631 -0.87493 D37 1.90882 -0.01229 -0.00006 -0.05543 -0.05385 1.85497 D38 -2.51404 -0.01131 0.00872 0.01965 0.02068 -2.49335 D39 0.20340 -0.00400 0.00894 0.02971 0.03314 0.23654 D40 -0.35190 -0.00027 0.00237 0.03416 0.03459 -0.31731 D41 -2.45336 -0.00019 -0.00151 0.01309 0.01077 -2.44258 D42 1.69401 0.00015 -0.00041 0.02036 0.01885 1.71286 D43 1.59092 0.00084 0.00279 0.02080 0.02265 1.61357 D44 -0.51054 0.00093 -0.00108 -0.00027 -0.00116 -0.51171 D45 -2.64637 0.00126 0.00001 0.00700 0.00691 -2.63945 D46 -2.63032 -0.00164 0.00364 0.02593 0.02834 -2.60199 D47 1.55140 -0.00155 -0.00024 0.00486 0.00452 1.55592 D48 -0.58442 -0.00122 0.00086 0.01213 0.01260 -0.57182 D49 1.47441 -0.00200 -0.00131 -0.02080 -0.02292 1.45149 D50 -0.92740 -0.01192 -0.00570 -0.05556 -0.06205 -0.98945 D51 -2.91986 0.00399 0.00018 -0.01026 -0.01053 -2.93039 D52 0.96152 -0.00593 -0.00420 -0.04502 -0.04966 0.91186 D53 -0.57138 0.00235 0.00070 -0.00325 -0.00271 -0.57408 D54 -2.97319 -0.00757 -0.00369 -0.03802 -0.04183 -3.01503 D55 -0.93850 -0.00356 -0.00344 -0.03053 -0.03272 -0.97122 D56 2.76895 -0.00163 -0.00284 0.04307 0.03945 2.80841 D57 1.44875 -0.00240 0.00101 -0.01296 -0.00995 1.43879 D58 -1.12699 -0.00048 0.00160 0.06064 0.06222 -1.06476 D59 -0.13219 0.00267 -0.00028 0.04581 0.04422 -0.08797 D60 -2.80464 -0.01286 -0.00146 0.02716 0.02329 -2.78135 D61 2.51706 -0.00085 0.00030 -0.01870 -0.01802 2.49904 D62 -0.15539 -0.01638 -0.00088 -0.03735 -0.03895 -0.19434 Item Value Threshold Converged? Maximum Force 0.053089 0.000450 NO RMS Force 0.013629 0.000300 NO Maximum Displacement 0.143732 0.001800 NO RMS Displacement 0.045410 0.001200 NO Predicted change in Energy=-2.585786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007678 0.099099 -0.090666 2 6 0 -0.090790 0.148305 1.483521 3 6 0 1.330000 -0.131410 2.054748 4 6 0 2.572788 0.328113 0.984665 5 6 0 2.355181 0.262461 -0.642255 6 6 0 1.225467 -0.633942 -0.407466 7 6 0 1.472901 -1.870098 0.352621 8 6 0 1.486167 -1.768818 1.849105 9 8 0 1.977607 -2.511984 2.677609 10 1 0 2.144383 -2.631448 0.037830 11 1 0 3.274320 -0.106816 -1.071972 12 1 0 2.095983 1.199206 -1.091299 13 1 0 3.274592 -0.452293 1.151269 14 1 0 2.975887 1.270420 1.302519 15 1 0 1.703518 0.646471 2.721415 16 1 0 -0.536362 1.045741 1.844380 17 1 0 -0.646711 -0.687941 1.841771 18 1 0 -0.876838 -0.416299 -0.454761 19 1 0 0.028511 1.093010 -0.496539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577148 0.000000 3 C 2.538764 1.556658 0.000000 4 C 2.804922 2.715849 1.703162 0.000000 5 C 2.431880 3.242643 2.912037 1.642721 0.000000 6 C 1.469135 2.433162 2.515147 2.163065 1.461136 7 C 2.503269 2.792493 2.437354 2.537984 2.513166 8 C 3.079513 2.509144 1.657644 2.514979 3.329888 9 O 4.292139 3.575087 2.544501 3.359532 4.342995 10 H 3.479046 3.848772 3.313815 3.136723 2.980211 11 H 3.431745 4.233155 3.682033 2.216093 1.079740 12 H 2.576217 3.537806 3.500698 2.301254 1.070661 13 H 3.552427 3.434663 2.168105 1.062695 2.138439 14 H 3.494942 3.270537 2.289087 1.073062 2.276709 15 H 3.337007 2.236089 1.090440 1.968066 3.447667 16 H 2.218118 1.064963 2.216585 3.304681 3.893316 17 H 2.182226 1.066161 2.064576 3.483126 4.010612 18 H 1.074076 2.166469 3.353943 3.811301 3.307842 19 H 1.074199 2.197121 3.114826 3.041772 2.474760 6 7 8 9 10 6 C 0.000000 7 C 1.472086 0.000000 8 C 2.539295 1.499966 0.000000 9 O 3.689234 2.464207 1.216647 0.000000 10 H 2.243373 1.062843 2.111420 2.647739 0.000000 11 H 2.217483 2.895469 3.806893 4.639575 2.980299 12 H 2.141461 3.448734 4.222205 5.290710 3.993893 13 H 2.581001 2.427777 2.327805 2.873015 2.695522 14 H 3.100744 3.608896 3.428555 4.146567 4.185142 15 H 3.414365 3.463739 2.577167 3.170628 4.259195 16 H 3.316051 3.842474 3.465890 4.435282 4.896094 17 H 2.926950 2.847423 2.391133 3.303453 3.849887 18 H 2.114070 2.878658 3.566637 4.727737 3.778532 19 H 2.103094 3.404019 3.977042 5.183645 4.316718 11 12 13 14 15 11 H 0.000000 12 H 1.759132 0.000000 13 H 2.249924 3.024183 0.000000 14 H 2.761168 2.551405 1.754948 0.000000 15 H 4.174284 3.872510 2.478087 2.005368 0.000000 16 H 4.935059 3.946012 4.153057 3.560897 2.438375 17 H 4.919562 4.436958 3.988602 4.153214 2.842184 18 H 4.208188 3.442776 4.451405 4.558130 4.227980 19 H 3.507989 2.153941 3.954779 3.457616 3.655171 16 17 18 19 16 H 0.000000 17 H 1.737193 0.000000 18 H 2.745822 2.323963 0.000000 19 H 2.408572 3.015859 1.760516 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.442833 0.998076 0.622754 2 6 0 -0.354443 1.693429 -0.282391 3 6 0 0.485267 0.580763 -0.975245 4 6 0 -0.385527 -0.867849 -1.185011 5 6 0 -1.551658 -1.315630 -0.118164 6 6 0 -0.970813 -0.376332 0.838526 7 6 0 0.449577 -0.539596 1.189060 8 6 0 1.463204 0.048594 0.252850 9 8 0 2.642964 -0.214349 0.114078 10 1 0 0.847270 -1.412137 1.647477 11 1 0 -1.458435 -2.381511 0.026915 12 1 0 -2.548550 -1.077986 -0.428078 13 1 0 0.377318 -1.584498 -1.001159 14 1 0 -0.721212 -0.928681 -2.202399 15 1 0 0.506642 0.650719 -2.063229 16 1 0 -0.772196 2.406032 -0.954571 17 1 0 0.371883 2.174685 0.332053 18 1 0 -1.505930 1.542446 1.546507 19 1 0 -2.397134 0.996993 0.129590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6625436 1.6475442 1.4741539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 448.8690743616 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 7.02D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999703 -0.004138 0.000910 -0.023986 Ang= -2.79 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) = -386.025318640 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.009486965 0.001754697 0.026954328 2 6 0.029387486 -0.009310714 -0.008921200 3 6 0.022016156 0.011663947 -0.067569628 4 6 -0.019615679 0.006250502 -0.000712031 5 6 0.008549155 -0.010528916 0.017723878 6 6 0.008174194 -0.064107336 0.038333325 7 6 -0.025109432 0.022937552 -0.013330122 8 6 0.014610041 0.044313817 0.006368590 9 8 -0.014603844 -0.000938072 -0.016150173 10 1 0.014447933 -0.004943971 -0.010937548 11 1 0.003520867 -0.006671232 -0.002187467 12 1 -0.004008096 0.010751956 -0.004106667 13 1 0.018028376 -0.005548747 0.003135541 14 1 0.004335082 0.016035961 0.000156167 15 1 -0.012769619 -0.025942343 0.036213401 16 1 -0.006283861 0.015296481 0.001949045 17 1 -0.019761883 -0.007063188 0.004710021 18 1 -0.008604030 -0.003901958 -0.007144835 19 1 -0.002825880 0.009951563 -0.004484624 ------------------------------------------------------------------- Cartesian Forces: Max 0.067569628 RMS 0.019641893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049542984 RMS 0.008980484 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.25D-02 DEPred=-2.59D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 3.8713D+00 1.4607D+00 Trust test= 1.26D+00 RLast= 4.87D-01 DXMaxT set to 2.30D+00 ITU= 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00475 0.01558 0.01976 0.02278 Eigenvalues --- 0.02582 0.02696 0.03342 0.03760 0.04084 Eigenvalues --- 0.04706 0.05102 0.05314 0.05391 0.05712 Eigenvalues --- 0.06089 0.07084 0.07266 0.07701 0.08369 Eigenvalues --- 0.09116 0.09441 0.10352 0.10937 0.12101 Eigenvalues --- 0.14158 0.15272 0.16860 0.17676 0.21507 Eigenvalues --- 0.23056 0.23655 0.24364 0.25389 0.26672 Eigenvalues --- 0.27637 0.30044 0.30973 0.31234 0.31536 Eigenvalues --- 0.31647 0.31866 0.32005 0.32031 0.32073 Eigenvalues --- 0.32679 0.34141 0.46509 0.52716 0.74854 Eigenvalues --- 1.05309 RFO step: Lambda=-3.11770381D-02 EMin= 3.67409594D-03 Quartic linear search produced a step of 1.58360. Iteration 1 RMS(Cart)= 0.08095791 RMS(Int)= 0.04325789 Iteration 2 RMS(Cart)= 0.03476070 RMS(Int)= 0.00481029 Iteration 3 RMS(Cart)= 0.00312050 RMS(Int)= 0.00361554 Iteration 4 RMS(Cart)= 0.00001271 RMS(Int)= 0.00361550 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00361550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98038 -0.01846 -0.01726 -0.00163 -0.01536 2.96501 R2 2.77626 0.01950 0.13667 -0.07150 0.06835 2.84461 R3 2.02971 0.01126 0.03821 -0.01390 0.02431 2.05402 R4 2.02994 0.01081 0.03294 -0.00994 0.02300 2.05294 R5 2.94166 -0.00407 0.00380 -0.09296 -0.09081 2.85084 R6 2.01249 0.01618 0.06046 -0.02420 0.03626 2.04874 R7 2.01475 0.01743 0.06018 -0.01805 0.04214 2.05689 R8 3.21851 -0.00518 -0.00396 -0.02088 -0.02384 3.19467 R9 3.13249 -0.02554 -0.02390 -0.10581 -0.13105 3.00144 R10 2.06063 -0.00074 0.02773 -0.01634 0.01139 2.07202 R11 3.10429 -0.01022 0.02708 -0.01606 0.00828 3.11258 R12 2.00820 0.01647 0.05329 -0.01548 0.03781 2.04601 R13 2.02779 0.01576 0.06792 -0.03145 0.03646 2.06426 R14 2.76115 0.01090 0.08991 -0.04807 0.03984 2.80099 R15 2.04041 0.00615 0.02669 -0.01113 0.01556 2.05597 R16 2.02326 0.01210 0.03455 -0.00748 0.02707 2.05033 R17 2.78184 -0.04954 -0.03565 -0.04519 -0.07998 2.70186 R18 2.83452 -0.01026 -0.02147 0.00781 -0.01440 2.82012 R19 2.00848 0.01591 0.07495 -0.03104 0.04390 2.05238 R20 2.29913 -0.01632 -0.00045 0.00670 0.00625 2.30538 A1 1.84942 -0.00509 -0.00830 0.02206 0.01303 1.86244 A2 1.88670 0.00471 0.01841 0.01392 0.03285 1.91955 A3 1.92841 -0.00023 -0.04269 0.01354 -0.02962 1.89879 A4 1.94626 -0.00195 0.01661 -0.00750 0.00806 1.95432 A5 1.93041 0.00504 0.02061 -0.03473 -0.01398 1.91643 A6 1.92108 -0.00253 -0.00521 -0.00490 -0.00995 1.91113 A7 1.88869 -0.00128 -0.02874 0.00123 -0.03386 1.85483 A8 1.96768 0.00445 0.00529 -0.00213 0.00465 1.97234 A9 1.91601 -0.00784 -0.02311 0.00173 -0.01819 1.89782 A10 1.99210 -0.00314 0.01441 0.00285 0.01892 2.01103 A11 1.78408 0.01024 0.03592 0.00446 0.04177 1.82585 A12 1.90599 -0.00240 -0.00243 -0.00748 -0.01194 1.89405 A13 1.96814 0.01247 0.06623 -0.04823 0.00857 1.97671 A14 1.79052 -0.00247 0.07835 0.05193 0.12924 1.91976 A15 1.99194 0.00211 0.12812 0.07225 0.20552 2.19746 A16 1.69091 -0.00355 -0.02709 0.02704 -0.00269 1.68822 A17 1.51247 0.00544 -0.02948 0.03730 -0.01002 1.50244 A18 2.41619 -0.00541 -0.21452 -0.15173 -0.36632 2.04986 A19 2.11158 -0.01266 -0.06522 -0.00010 -0.06541 2.04616 A20 1.75713 0.00717 0.00974 -0.00172 0.00984 1.76696 A21 1.90174 0.00541 0.03946 0.00574 0.04276 1.94450 A22 1.78585 -0.00288 -0.00041 0.00961 0.00809 1.79394 A23 1.95867 0.00551 0.01439 -0.00813 0.00818 1.96685 A24 1.92875 -0.00291 0.00216 -0.00523 -0.00384 1.92492 A25 1.53859 0.00683 0.03121 0.01153 0.03870 1.57729 A26 1.87031 0.00042 -0.00274 0.01519 0.01480 1.88512 A27 1.99597 -0.00447 -0.03757 0.00103 -0.03739 1.95858 A28 2.10866 -0.00416 0.02614 -0.01361 0.00937 2.11803 A29 2.00091 -0.00131 -0.02993 -0.00999 -0.03548 1.96544 A30 1.91601 0.00278 0.01091 0.00135 0.01165 1.92766 A31 1.95791 -0.00623 -0.00655 -0.03370 -0.03545 1.92246 A32 2.03615 0.00881 0.05994 0.00070 0.05830 2.09445 A33 2.05803 -0.00074 -0.02450 0.01616 -0.01075 2.04728 A34 2.04870 -0.01035 -0.10454 -0.00706 -0.11496 1.93374 A35 2.15891 -0.00129 0.01018 -0.03211 -0.02804 2.13087 A36 1.91588 0.00970 0.03200 0.00470 0.02555 1.94142 A37 1.76159 0.01167 0.07794 0.01522 0.09402 1.85560 A38 2.16150 0.00336 -0.02128 0.00521 -0.01865 2.14286 A39 2.26754 -0.01114 -0.04320 -0.01775 -0.05883 2.20871 D1 0.33465 0.00635 -0.02987 -0.04549 -0.07447 0.26018 D2 2.55487 0.00450 -0.02946 -0.04236 -0.07255 2.48232 D3 -1.59920 -0.00115 -0.04567 -0.05218 -0.09749 -1.69669 D4 2.42302 0.00374 -0.00547 -0.03522 -0.03948 2.38355 D5 -1.63995 0.00190 -0.00507 -0.03209 -0.03756 -1.67750 D6 0.48917 -0.00376 -0.02127 -0.04191 -0.06250 0.42667 D7 -1.75703 0.00346 -0.02590 -0.02438 -0.04946 -1.80649 D8 0.46319 0.00161 -0.02549 -0.02124 -0.04754 0.41565 D9 2.59231 -0.00404 -0.04169 -0.03106 -0.07249 2.51982 D10 -1.65870 0.00062 0.03398 0.02357 0.05889 -1.59982 D11 0.79167 0.00238 0.05811 0.00835 0.06764 0.85931 D12 2.57559 -0.00098 0.00820 -0.00221 0.00658 2.58217 D13 -1.25722 0.00078 0.03233 -0.01742 0.01533 -1.24189 D14 0.43166 0.00006 -0.01085 0.03406 0.02362 0.45528 D15 2.88204 0.00182 0.01328 0.01885 0.03236 2.91440 D16 0.47706 0.00313 0.09792 0.09450 0.19311 0.67017 D17 -1.32260 0.00427 0.07360 0.05456 0.12558 -1.19702 D18 2.16684 0.01688 0.14918 0.14929 0.29531 2.46215 D19 -1.72901 0.00059 0.10314 0.09422 0.20032 -1.52869 D20 2.75451 0.00172 0.07882 0.05428 0.13279 2.88731 D21 -0.03922 0.01434 0.15440 0.14901 0.30252 0.26329 D22 2.49874 -0.00139 0.07771 0.09903 0.17780 2.67654 D23 0.69908 -0.00025 0.05339 0.05910 0.11027 0.80935 D24 -2.09466 0.01236 0.12897 0.15383 0.28000 -1.81466 D25 -0.54409 -0.00514 -0.12236 -0.10786 -0.22902 -0.77312 D26 -2.49014 -0.00116 -0.09964 -0.11856 -0.21781 -2.70795 D27 1.76469 -0.00336 -0.12092 -0.11405 -0.23564 1.52905 D28 1.31961 -0.00643 -0.03208 -0.04938 -0.08248 1.23713 D29 -0.62643 -0.00245 -0.00935 -0.06008 -0.07127 -0.69770 D30 -2.65479 -0.00465 -0.03063 -0.05557 -0.08910 -2.74388 D31 -2.54789 -0.01143 -0.25614 -0.19676 -0.45257 -3.00046 D32 1.78925 -0.00745 -0.23342 -0.20746 -0.44136 1.34789 D33 -0.23910 -0.00964 -0.25470 -0.20294 -0.45919 -0.69829 D34 1.13630 0.00153 -0.02530 -0.02869 -0.06105 1.07525 D35 -2.41699 0.00686 -0.00557 -0.02764 -0.03508 -2.45207 D36 -0.87493 -0.00992 -0.10502 0.00144 -0.10540 -0.98033 D37 1.85497 -0.00459 -0.08528 0.00249 -0.07944 1.77553 D38 -2.49335 -0.01320 0.03275 -0.05936 -0.04155 -2.53490 D39 0.23654 -0.00787 0.05249 -0.05831 -0.01559 0.22096 D40 -0.31731 -0.00071 0.05478 0.04332 0.09281 -0.22450 D41 -2.44258 0.00129 0.01706 0.05143 0.06582 -2.37677 D42 1.71286 0.00033 0.02985 0.03802 0.06465 1.77751 D43 1.61357 0.00038 0.03588 0.04808 0.08134 1.69491 D44 -0.51171 0.00238 -0.00184 0.05619 0.05435 -0.45736 D45 -2.63945 0.00142 0.01095 0.04278 0.05319 -2.58626 D46 -2.60199 -0.00213 0.04488 0.04370 0.08551 -2.51647 D47 1.55592 -0.00014 0.00716 0.05181 0.05852 1.61444 D48 -0.57182 -0.00110 0.01995 0.03840 0.05736 -0.51447 D49 1.45149 -0.00070 -0.03629 -0.03500 -0.07506 1.37643 D50 -0.98945 -0.00656 -0.09826 -0.01256 -0.11376 -1.10321 D51 -2.93039 0.00332 -0.01668 -0.01231 -0.03086 -2.96125 D52 0.91186 -0.00255 -0.07864 0.01013 -0.06956 0.84230 D53 -0.57408 0.00116 -0.00428 -0.03997 -0.04530 -0.61938 D54 -3.01503 -0.00470 -0.06625 -0.01754 -0.08399 -3.09902 D55 -0.97122 -0.00144 -0.05182 0.01040 -0.03672 -1.00794 D56 2.80841 -0.00109 0.06248 0.06999 0.12701 2.93541 D57 1.43879 -0.00145 -0.01576 -0.02613 -0.03442 1.40437 D58 -1.06476 -0.00111 0.09853 0.03346 0.12930 -0.93546 D59 -0.08797 0.00054 0.07003 0.02135 0.08498 -0.00298 D60 -2.78135 -0.01089 0.03689 0.01138 0.04151 -2.73984 D61 2.49904 -0.00244 -0.02854 -0.04274 -0.07216 2.42688 D62 -0.19434 -0.01388 -0.06168 -0.05271 -0.11563 -0.30997 Item Value Threshold Converged? Maximum Force 0.049543 0.000450 NO RMS Force 0.008980 0.000300 NO Maximum Displacement 0.626824 0.001800 NO RMS Displacement 0.103073 0.001200 NO Predicted change in Energy=-3.694359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031266 0.080942 -0.077580 2 6 0 -0.095068 0.218325 1.484109 3 6 0 1.269759 -0.167059 1.998507 4 6 0 2.532245 0.379492 1.015981 5 6 0 2.356897 0.191508 -0.610938 6 6 0 1.206137 -0.716606 -0.391719 7 6 0 1.460583 -1.942891 0.297995 8 6 0 1.516826 -1.719651 1.772474 9 8 0 2.079974 -2.425133 2.593111 10 1 0 2.231107 -2.637074 -0.024435 11 1 0 3.299765 -0.175791 -1.010662 12 1 0 2.071261 1.115718 -1.102304 13 1 0 3.310898 -0.333156 1.256976 14 1 0 2.844163 1.389237 1.292327 15 1 0 1.804936 0.314770 2.825348 16 1 0 -0.454765 1.187806 1.809843 17 1 0 -0.762336 -0.547387 1.875488 18 1 0 -0.931945 -0.404144 -0.444885 19 1 0 0.049755 1.072870 -0.513138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569018 0.000000 3 C 2.462582 1.508602 0.000000 4 C 2.802962 2.673554 1.690546 0.000000 5 C 2.449494 3.225224 2.849498 1.647104 0.000000 6 C 1.505302 2.466974 2.453412 2.222974 1.482220 7 C 2.542159 2.915094 2.466117 2.656582 2.487005 8 C 3.010220 2.537146 1.588293 2.451481 3.168422 9 O 4.227332 3.598411 2.471619 3.249279 4.146013 10 H 3.536774 3.979962 3.334284 3.205124 2.891484 11 H 3.468764 4.231324 3.629889 2.237121 1.087974 12 H 2.557625 3.491107 3.450065 2.289468 1.084985 13 H 3.622510 3.457792 2.178005 1.082703 2.162057 14 H 3.443309 3.169683 2.323681 1.092357 2.300957 15 H 3.442863 2.327711 1.096467 1.951147 3.482516 16 H 2.228647 1.084149 2.201191 3.194655 3.841645 17 H 2.178012 1.088458 2.071038 3.528757 4.056833 18 H 1.086942 2.192909 3.297556 3.840420 3.346469 19 H 1.086368 2.177203 3.055191 2.996954 2.471693 6 7 8 9 10 6 C 0.000000 7 C 1.429763 0.000000 8 C 2.405485 1.492344 0.000000 9 O 3.548502 2.425647 1.219953 0.000000 10 H 2.207636 1.086074 2.140267 2.630457 0.000000 11 H 2.249189 2.866673 3.648044 4.419798 2.858774 12 H 2.147274 3.418896 4.075668 5.117987 3.907787 13 H 2.700972 2.633355 2.325253 2.770704 2.848859 14 H 3.154951 3.742468 3.414315 4.101883 4.280290 15 H 3.431008 3.406336 2.308770 2.763449 4.125077 16 H 3.351456 3.969321 3.513101 4.482381 5.020776 17 H 3.007283 3.062236 2.565033 3.481327 4.115483 18 H 2.161447 2.940034 3.555801 4.731329 3.894567 19 H 2.134054 3.426833 3.895445 5.099666 4.331375 11 12 13 14 15 11 H 0.000000 12 H 1.784829 0.000000 13 H 2.273119 3.033502 0.000000 14 H 2.821462 2.531096 1.784861 0.000000 15 H 4.146099 4.017324 2.268815 2.141173 0.000000 16 H 4.889902 3.855724 4.098684 3.345343 2.626726 17 H 4.996860 4.434235 4.125493 4.134903 2.869919 18 H 4.275466 3.429494 4.571989 4.526932 4.324555 19 H 3.516994 2.106048 3.968030 3.341931 3.847189 16 17 18 19 16 H 0.000000 17 H 1.763464 0.000000 18 H 2.801036 2.330969 0.000000 19 H 2.379914 2.998376 1.774814 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.514338 0.840276 0.671428 2 6 0 -0.548342 1.693503 -0.223374 3 6 0 0.422165 0.720125 -0.845090 4 6 0 -0.295523 -0.743132 -1.294255 5 6 0 -1.334492 -1.434439 -0.219272 6 6 0 -0.868768 -0.508986 0.840735 7 6 0 0.502264 -0.601064 1.235721 8 6 0 1.381369 0.122133 0.270708 9 8 0 2.570582 -0.074844 0.082934 10 1 0 0.950587 -1.539246 1.549375 11 1 0 -1.115697 -2.499358 -0.177253 12 1 0 -2.372648 -1.271150 -0.489015 13 1 0 0.555454 -1.412050 -1.269080 14 1 0 -0.707181 -0.691754 -2.304771 15 1 0 0.804995 0.760978 -1.871741 16 1 0 -1.073664 2.333061 -0.923646 17 1 0 0.065524 2.318707 0.422404 18 1 0 -1.673666 1.337429 1.624788 19 1 0 -2.464382 0.731638 0.155860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5965490 1.7119186 1.5303322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 451.0454940055 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.51D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998369 -0.037221 0.004044 -0.043097 Ang= -6.55 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) = -386.062862791 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0049 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 -0.001350520 -0.000702092 0.013631614 2 6 0.001194482 -0.013507193 0.002239761 3 6 0.063280978 0.008751389 -0.035444741 4 6 -0.012676699 0.000053148 -0.007388469 5 6 -0.001172127 0.000866868 0.012905014 6 6 0.008190229 -0.034570131 0.015874617 7 6 -0.012663637 0.020179625 -0.009984308 8 6 -0.003813663 0.016768599 0.006050965 9 8 -0.009460179 0.000908301 -0.009255935 10 1 0.002715318 0.004939707 -0.003292774 11 1 -0.002397190 -0.005344973 -0.000451324 12 1 0.001988653 0.002958802 -0.001930812 13 1 0.007954790 0.003948666 0.002546427 14 1 -0.002470918 0.002322286 -0.002411813 15 1 -0.028618713 -0.015679158 0.022188808 16 1 0.000650826 0.004108801 -0.002215156 17 1 -0.008744005 0.004148853 0.002653971 18 1 -0.000502576 -0.001113620 -0.002154603 19 1 -0.002105049 0.000962121 -0.003561239 ------------------------------------------------------------------- Cartesian Forces: Max 0.063280978 RMS 0.013693844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034087989 RMS 0.005322713 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.75D-02 DEPred=-3.69D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 3.8713D+00 3.9122D+00 Trust test= 1.02D+00 RLast= 1.30D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00526 0.01503 0.02193 0.02377 Eigenvalues --- 0.02762 0.02920 0.03271 0.03930 0.04163 Eigenvalues --- 0.04701 0.05180 0.05406 0.05647 0.05846 Eigenvalues --- 0.06100 0.06982 0.07178 0.07488 0.08510 Eigenvalues --- 0.08822 0.09066 0.09488 0.10674 0.11525 Eigenvalues --- 0.12901 0.15481 0.15976 0.17593 0.22211 Eigenvalues --- 0.22866 0.23626 0.24685 0.25244 0.26786 Eigenvalues --- 0.27684 0.30206 0.31107 0.31320 0.31572 Eigenvalues --- 0.31855 0.31908 0.32008 0.32031 0.32324 Eigenvalues --- 0.32790 0.34975 0.47458 0.58714 0.82249 Eigenvalues --- 1.05198 RFO step: Lambda=-1.20099901D-02 EMin= 3.63793405D-03 Quartic linear search produced a step of 0.36759. Iteration 1 RMS(Cart)= 0.07262002 RMS(Int)= 0.00389337 Iteration 2 RMS(Cart)= 0.00405899 RMS(Int)= 0.00141677 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00141675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96501 -0.00925 -0.00565 -0.00039 -0.00473 2.96028 R2 2.84461 0.00155 0.02512 -0.00361 0.02357 2.86818 R3 2.05402 0.00164 0.00894 -0.00394 0.00499 2.05902 R4 2.05294 0.00215 0.00845 -0.00245 0.00600 2.05894 R5 2.85084 0.00294 -0.03338 0.03704 0.00223 2.85307 R6 2.04874 0.00279 0.01333 -0.00353 0.00980 2.05855 R7 2.05689 0.00340 0.01549 -0.00271 0.01277 2.06966 R8 3.19467 -0.00468 -0.00876 -0.00682 -0.01633 3.17834 R9 3.00144 -0.01611 -0.04817 -0.00881 -0.05809 2.94335 R10 2.07202 -0.00413 0.00419 -0.00538 -0.00119 2.07083 R11 3.11258 -0.00757 0.00304 0.00022 0.00288 3.11546 R12 2.04601 0.00369 0.01390 -0.00099 0.01291 2.05892 R13 2.06426 0.00083 0.01340 -0.00934 0.00406 2.06832 R14 2.80099 -0.00045 0.01465 -0.00568 0.00961 2.81060 R15 2.05597 -0.00011 0.00572 -0.00519 0.00053 2.05650 R16 2.05033 0.00287 0.00995 -0.00062 0.00933 2.05966 R17 2.70186 -0.03409 -0.02940 -0.04051 -0.06933 2.63253 R18 2.82012 -0.00267 -0.00529 -0.00155 -0.00763 2.81249 R19 2.05238 -0.00025 0.01614 -0.00888 0.00726 2.05964 R20 2.30538 -0.01112 0.00230 -0.00561 -0.00331 2.30206 A1 1.86244 -0.00096 0.00479 0.01764 0.02075 1.88320 A2 1.91955 0.00164 0.01208 0.00548 0.01814 1.93769 A3 1.89879 0.00160 -0.01089 0.00836 -0.00246 1.89633 A4 1.95432 -0.00152 0.00296 -0.00204 0.00063 1.95495 A5 1.91643 0.00085 -0.00514 -0.01702 -0.02189 1.89454 A6 1.91113 -0.00147 -0.00366 -0.01141 -0.01522 1.89591 A7 1.85483 -0.00074 -0.01245 0.01022 -0.00787 1.84696 A8 1.97234 0.00203 0.00171 -0.02394 -0.02105 1.95129 A9 1.89782 -0.00315 -0.00669 0.01856 0.01380 1.91162 A10 2.01103 -0.00175 0.00696 -0.01159 -0.00306 2.00797 A11 1.82585 0.00564 0.01536 0.02542 0.04179 1.86764 A12 1.89405 -0.00190 -0.00439 -0.01289 -0.01840 1.87565 A13 1.97671 0.00113 0.00315 -0.04735 -0.04953 1.92718 A14 1.91976 -0.00687 0.04751 -0.00399 0.04325 1.96300 A15 2.19746 -0.00658 0.07555 -0.07136 0.00638 2.20384 A16 1.68822 0.00410 -0.00099 0.01363 0.01458 1.70280 A17 1.50244 0.01075 -0.00368 0.03912 0.03424 1.53668 A18 2.04986 0.00603 -0.13466 0.08093 -0.05390 1.99597 A19 2.04616 -0.00371 -0.02404 0.00539 -0.02249 2.02368 A20 1.76696 0.00239 0.00362 0.02465 0.02937 1.79634 A21 1.94450 0.00214 0.01572 -0.01562 0.00018 1.94468 A22 1.79394 -0.00062 0.00297 0.03095 0.03548 1.82943 A23 1.96685 0.00138 0.00301 -0.02631 -0.02278 1.94407 A24 1.92492 -0.00181 -0.00141 -0.00958 -0.01146 1.91346 A25 1.57729 0.00330 0.01423 0.02152 0.03460 1.61189 A26 1.88512 -0.00008 0.00544 0.00929 0.01669 1.90180 A27 1.95858 -0.00068 -0.01374 -0.00376 -0.01847 1.94011 A28 2.11803 -0.00317 0.00344 -0.03035 -0.02790 2.09013 A29 1.96544 0.00003 -0.01304 0.01243 0.00023 1.96566 A30 1.92766 0.00096 0.00428 -0.00360 0.00035 1.92800 A31 1.92246 -0.00344 -0.01303 0.00252 -0.01023 1.91223 A32 2.09445 0.00028 0.02143 -0.00985 0.01136 2.10581 A33 2.04728 0.00368 -0.00395 -0.00327 -0.00727 2.04001 A34 1.93374 0.00151 -0.04226 0.00081 -0.04330 1.89044 A35 2.13087 -0.00257 -0.01031 -0.01578 -0.02963 2.10124 A36 1.94142 0.00098 0.00939 -0.00715 -0.00357 1.93785 A37 1.85560 0.00106 0.03456 0.02615 0.06044 1.91604 A38 2.14286 0.00299 -0.00686 -0.01008 -0.01723 2.12563 A39 2.20871 -0.00320 -0.02163 -0.01527 -0.03648 2.17223 D1 0.26018 0.00309 -0.02737 -0.05992 -0.08770 0.17249 D2 2.48232 0.00167 -0.02667 -0.08365 -0.11130 2.37102 D3 -1.69669 -0.00160 -0.03584 -0.10249 -0.13848 -1.83517 D4 2.38355 0.00160 -0.01451 -0.04842 -0.06264 2.32091 D5 -1.67750 0.00019 -0.01380 -0.07215 -0.08624 -1.76374 D6 0.42667 -0.00309 -0.02297 -0.09100 -0.11342 0.31325 D7 -1.80649 0.00177 -0.01818 -0.05393 -0.07189 -1.87838 D8 0.41565 0.00036 -0.01748 -0.07766 -0.09550 0.32015 D9 2.51982 -0.00292 -0.02665 -0.09650 -0.12267 2.39715 D10 -1.59982 -0.00080 0.02165 0.05863 0.08136 -1.51845 D11 0.85931 0.00124 0.02486 0.04368 0.06944 0.92875 D12 2.58217 -0.00130 0.00242 0.04175 0.04470 2.62687 D13 -1.24189 0.00073 0.00563 0.02680 0.03277 -1.20912 D14 0.45528 0.00101 0.00868 0.06953 0.07829 0.53357 D15 2.91440 0.00304 0.01190 0.05458 0.06637 2.98077 D16 0.67017 0.00124 0.07099 0.06618 0.13591 0.80608 D17 -1.19702 -0.00042 0.04616 0.07625 0.12134 -1.07568 D18 2.46215 0.01300 0.10855 0.03716 0.14479 2.60694 D19 -1.52869 0.00040 0.07364 0.09757 0.17137 -1.35732 D20 2.88731 -0.00126 0.04881 0.10764 0.15679 3.04410 D21 0.26329 0.01216 0.11120 0.06855 0.18025 0.44354 D22 2.67654 -0.00012 0.06536 0.10265 0.16711 2.84365 D23 0.80935 -0.00178 0.04053 0.11272 0.15253 0.96189 D24 -1.81466 0.01165 0.10292 0.07363 0.17598 -1.63867 D25 -0.77312 -0.00237 -0.08419 -0.05267 -0.13502 -0.90814 D26 -2.70795 -0.00162 -0.08007 -0.10735 -0.18629 -2.89424 D27 1.52905 -0.00173 -0.08662 -0.10304 -0.18927 1.33978 D28 1.23713 -0.00764 -0.03032 -0.06572 -0.09550 1.14163 D29 -0.69770 -0.00688 -0.02620 -0.12040 -0.14677 -0.84447 D30 -2.74388 -0.00700 -0.03275 -0.11609 -0.14975 -2.89363 D31 -3.00046 -0.00058 -0.16636 0.01937 -0.14586 3.13686 D32 1.34789 0.00017 -0.16224 -0.03532 -0.19713 1.15076 D33 -0.69829 0.00006 -0.16879 -0.03100 -0.20011 -0.89840 D34 1.07525 0.00321 -0.02244 -0.01887 -0.04425 1.03101 D35 -2.45207 0.00439 -0.01290 -0.01949 -0.03400 -2.48607 D36 -0.98033 0.00224 -0.03874 0.02866 -0.01038 -0.99071 D37 1.77553 0.00341 -0.02920 0.02803 -0.00014 1.77539 D38 -2.53490 -0.01272 -0.01527 -0.03155 -0.04896 -2.58386 D39 0.22096 -0.01155 -0.00573 -0.03218 -0.03872 0.18224 D40 -0.22450 0.00056 0.03411 0.03167 0.06544 -0.15906 D41 -2.37677 0.00269 0.02419 0.05376 0.07723 -2.29954 D42 1.77751 0.00196 0.02377 0.05432 0.07735 1.85486 D43 1.69491 0.00146 0.02990 0.08315 0.11311 1.80802 D44 -0.45736 0.00358 0.01998 0.10524 0.12490 -0.33246 D45 -2.58626 0.00286 0.01955 0.10580 0.12502 -2.46124 D46 -2.51647 -0.00039 0.03143 0.07753 0.10919 -2.40728 D47 1.61444 0.00174 0.02151 0.09963 0.12098 1.73542 D48 -0.51447 0.00101 0.02108 0.10018 0.12110 -0.39336 D49 1.37643 0.00025 -0.02759 -0.02930 -0.05876 1.31767 D50 -1.10321 -0.00035 -0.04182 -0.01185 -0.05553 -1.15874 D51 -2.96125 0.00155 -0.01135 -0.01153 -0.02394 -2.98519 D52 0.84230 0.00095 -0.02557 0.00592 -0.02071 0.82158 D53 -0.61938 -0.00053 -0.01665 -0.03750 -0.05460 -0.67398 D54 -3.09902 -0.00113 -0.03087 -0.02004 -0.05137 3.13280 D55 -1.00794 -0.00076 -0.01350 0.00457 -0.00661 -1.01455 D56 2.93541 -0.00132 0.04669 0.03320 0.07781 3.01323 D57 1.40437 -0.00135 -0.01265 -0.00953 -0.01972 1.38465 D58 -0.93546 -0.00191 0.04753 0.01909 0.06471 -0.87075 D59 -0.00298 -0.00326 0.03124 -0.01754 0.01188 0.00890 D60 -2.73984 -0.00634 0.01526 -0.01895 -0.00517 -2.74500 D61 2.42688 -0.00451 -0.02652 -0.04758 -0.07430 2.35258 D62 -0.30997 -0.00759 -0.04250 -0.04899 -0.09135 -0.40132 Item Value Threshold Converged? Maximum Force 0.034088 0.000450 NO RMS Force 0.005323 0.000300 NO Maximum Displacement 0.283951 0.001800 NO RMS Displacement 0.072948 0.001200 NO Predicted change in Energy=-1.192560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039656 0.046542 -0.059067 2 6 0 -0.071359 0.257631 1.492834 3 6 0 1.270370 -0.213641 1.999890 4 6 0 2.508723 0.402628 1.043072 5 6 0 2.357013 0.156287 -0.579975 6 6 0 1.200910 -0.760882 -0.394772 7 6 0 1.454159 -1.972585 0.244213 8 6 0 1.519440 -1.723593 1.710090 9 8 0 2.095122 -2.443476 2.506562 10 1 0 2.278795 -2.606209 -0.082000 11 1 0 3.296940 -0.231065 -0.968294 12 1 0 2.083162 1.077627 -1.093855 13 1 0 3.367137 -0.200348 1.337398 14 1 0 2.703471 1.455385 1.270500 15 1 0 1.804923 0.172840 2.874959 16 1 0 -0.330031 1.282428 1.756525 17 1 0 -0.829280 -0.397127 1.935946 18 1 0 -0.950333 -0.440859 -0.405912 19 1 0 0.039419 1.020195 -0.541618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566512 0.000000 3 C 2.454214 1.509781 0.000000 4 C 2.799240 2.623001 1.681907 0.000000 5 C 2.455079 3.194339 2.823712 1.648630 0.000000 6 C 1.517773 2.493811 2.457378 2.265287 1.487305 7 C 2.529889 2.976596 2.492000 2.718809 2.454900 8 C 2.948572 2.550116 1.557554 2.438116 3.078941 9 O 4.164122 3.607944 2.430863 3.226946 4.044016 10 H 3.523185 4.025532 3.327998 3.220521 2.808111 11 H 3.469386 4.200169 3.594080 2.251321 1.088254 12 H 2.576874 3.464868 3.449531 2.281048 1.089923 13 H 3.690164 3.472342 2.198979 1.089534 2.196329 14 H 3.358174 3.030467 2.317637 1.094508 2.287345 15 H 3.467986 2.331928 1.095837 1.975841 3.498807 16 H 2.215424 1.089336 2.204254 3.056402 3.734653 17 H 2.190987 1.095217 2.108621 3.546703 4.097389 18 H 1.089584 2.205838 3.281925 3.843968 3.365327 19 H 1.089545 2.175493 3.081697 2.998349 2.473672 6 7 8 9 10 6 C 0.000000 7 C 1.393077 0.000000 8 C 2.336390 1.488306 0.000000 9 O 3.471091 2.398081 1.218199 0.000000 10 H 2.159837 1.089917 2.137105 2.600167 0.000000 11 H 2.236734 2.810500 3.544134 4.291125 2.731931 12 H 2.155736 3.389670 4.003338 5.036001 3.825280 13 H 2.829692 2.827607 2.423460 2.831358 2.997890 14 H 3.153199 3.790123 3.420683 4.135101 4.301878 15 H 3.453666 3.412727 2.243853 2.658015 4.085496 16 H 3.338709 4.008183 3.529711 4.508468 5.030671 17 H 3.112272 3.249327 2.706845 3.614592 4.314196 18 H 2.174945 2.924112 3.496090 4.665594 3.901401 19 H 2.131399 3.402317 3.845650 5.051171 4.286825 11 12 13 14 15 11 H 0.000000 12 H 1.789329 0.000000 13 H 2.306966 3.031964 0.000000 14 H 2.865052 2.473390 1.785044 0.000000 15 H 4.142445 4.080139 2.223483 2.242008 0.000000 16 H 4.782282 3.740335 4.005415 3.077056 2.653320 17 H 5.048553 4.453865 4.243454 4.044126 2.854055 18 H 4.289478 3.461381 4.662352 4.444816 4.328068 19 H 3.515559 2.117817 4.011750 3.251206 3.938021 16 17 18 19 16 H 0.000000 17 H 1.761348 0.000000 18 H 2.833835 2.345392 0.000000 19 H 2.342374 2.983582 1.769945 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.510238 0.732046 0.754489 2 6 0 -0.652914 1.676795 -0.154579 3 6 0 0.402961 0.798237 -0.781238 4 6 0 -0.286245 -0.618490 -1.370043 5 6 0 -1.219610 -1.463248 -0.305527 6 6 0 -0.800435 -0.607042 0.836086 7 6 0 0.536553 -0.679966 1.220545 8 6 0 1.339879 0.145567 0.278093 9 8 0 2.532035 -0.002545 0.076018 10 1 0 1.008611 -1.647003 1.393517 11 1 0 -0.925791 -2.510767 -0.331431 12 1 0 -2.278509 -1.358502 -0.541522 13 1 0 0.579813 -1.255286 -1.547577 14 1 0 -0.814152 -0.444394 -2.312886 15 1 0 0.862978 0.939270 -1.765795 16 1 0 -1.271479 2.229559 -0.860612 17 1 0 -0.130663 2.410077 0.469162 18 1 0 -1.665832 1.172391 1.738908 19 1 0 -2.480966 0.581625 0.283141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5632770 1.7412736 1.5681436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 452.4503548810 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.57D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999139 -0.034958 -0.004104 -0.021944 Ang= -4.75 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) = -386.076045309 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0047 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 0.001477935 -0.000896623 0.004743149 2 6 -0.005203843 -0.014564393 0.007187909 3 6 0.060740911 0.018186964 -0.036849698 4 6 -0.008914854 -0.002547056 -0.007853381 5 6 -0.003620934 0.004560315 0.009700147 6 6 0.002707726 -0.010426018 0.005938810 7 6 -0.006712496 0.010913743 -0.004184628 8 6 -0.007973335 -0.000468762 0.011508699 9 8 -0.004920828 -0.000207399 -0.003487417 10 1 0.000016528 0.004007563 -0.000419846 11 1 -0.001889122 -0.004134100 0.000290379 12 1 0.003270485 0.000621672 -0.000907806 13 1 0.003003078 0.004417034 0.000462120 14 1 -0.002844003 -0.000489901 -0.000928102 15 1 -0.028426746 -0.012824102 0.018043542 16 1 0.003436144 0.000893249 -0.001577586 17 1 -0.002644920 0.004864843 0.000492983 18 1 0.001217441 -0.001417438 -0.000008786 19 1 -0.002719168 -0.000489591 -0.002150489 ------------------------------------------------------------------- Cartesian Forces: Max 0.060740911 RMS 0.011833965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014099566 RMS 0.003808045 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.32D-02 DEPred=-1.19D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-01 DXNew= 5.0454D+00 2.6258D+00 Trust test= 1.11D+00 RLast= 8.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00480 0.01453 0.02232 0.02449 Eigenvalues --- 0.02777 0.02985 0.03285 0.03834 0.04214 Eigenvalues --- 0.04816 0.05218 0.05329 0.05820 0.05969 Eigenvalues --- 0.06208 0.07014 0.07117 0.07495 0.08636 Eigenvalues --- 0.08777 0.09022 0.09337 0.10506 0.11141 Eigenvalues --- 0.12456 0.15476 0.17318 0.17837 0.22634 Eigenvalues --- 0.23150 0.23980 0.24915 0.25262 0.26848 Eigenvalues --- 0.27766 0.30156 0.31142 0.31373 0.31573 Eigenvalues --- 0.31872 0.31967 0.32008 0.32031 0.32382 Eigenvalues --- 0.32947 0.36240 0.47373 0.57488 0.68086 Eigenvalues --- 1.01975 RFO step: Lambda=-7.74987901D-03 EMin= 3.44419895D-03 Quartic linear search produced a step of 0.93294. Iteration 1 RMS(Cart)= 0.09302198 RMS(Int)= 0.00869836 Iteration 2 RMS(Cart)= 0.00853725 RMS(Int)= 0.00209055 Iteration 3 RMS(Cart)= 0.00007712 RMS(Int)= 0.00208911 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00208911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96028 -0.00555 -0.00442 0.00314 0.00034 2.96062 R2 2.86818 -0.00419 0.02199 -0.03021 -0.00575 2.86242 R3 2.05902 -0.00038 0.00466 -0.00978 -0.00512 2.05389 R4 2.05894 0.00032 0.00560 -0.00772 -0.00211 2.05683 R5 2.85307 -0.00049 0.00208 -0.01056 -0.01005 2.84302 R6 2.05855 -0.00036 0.00914 -0.01391 -0.00477 2.05378 R7 2.06966 -0.00088 0.01192 -0.01813 -0.00621 2.06345 R8 3.17834 -0.00529 -0.01523 -0.01731 -0.03383 3.14451 R9 2.94335 -0.00552 -0.05419 0.02508 -0.03068 2.91267 R10 2.07083 -0.00398 -0.00111 -0.01055 -0.01166 2.05917 R11 3.11546 -0.00697 0.00269 -0.01515 -0.01177 3.10369 R12 2.05892 0.00005 0.01204 -0.01469 -0.00265 2.05627 R13 2.06832 -0.00117 0.00379 -0.01235 -0.00855 2.05977 R14 2.81060 -0.00142 0.00896 -0.00863 0.00202 2.81262 R15 2.05650 -0.00027 0.00049 -0.00366 -0.00317 2.05333 R16 2.05966 0.00013 0.00871 -0.01132 -0.00261 2.05704 R17 2.63253 -0.01410 -0.06468 0.01962 -0.04490 2.58763 R18 2.81249 -0.00063 -0.00712 0.01048 0.00118 2.81367 R19 2.05964 -0.00219 0.00677 -0.01309 -0.00631 2.05333 R20 2.30206 -0.00448 -0.00309 0.00285 -0.00024 2.30182 A1 1.88320 -0.00192 0.01936 -0.00965 0.00462 1.88782 A2 1.93769 0.00120 0.01693 -0.00912 0.00974 1.94744 A3 1.89633 0.00137 -0.00230 0.01402 0.01242 1.90875 A4 1.95495 -0.00052 0.00059 -0.00634 -0.00458 1.95037 A5 1.89454 0.00099 -0.02042 0.01219 -0.00714 1.88740 A6 1.89591 -0.00103 -0.01420 0.00008 -0.01496 1.88096 A7 1.84696 0.00118 -0.00734 0.01358 -0.00380 1.84317 A8 1.95129 0.00066 -0.01964 -0.00396 -0.02198 1.92932 A9 1.91162 -0.00152 0.01287 0.01003 0.02548 1.93710 A10 2.00797 -0.00237 -0.00285 -0.02841 -0.02876 1.97921 A11 1.86764 0.00245 0.03899 -0.00135 0.03951 1.90715 A12 1.87565 -0.00036 -0.01717 0.01141 -0.00670 1.86895 A13 1.92718 -0.00105 -0.04621 -0.02743 -0.07963 1.84755 A14 1.96300 -0.00568 0.04035 0.01378 0.05473 2.01773 A15 2.20384 -0.00664 0.00596 -0.02536 -0.01585 2.18799 A16 1.70280 0.00746 0.01361 0.03188 0.05034 1.75314 A17 1.53668 0.01089 0.03195 0.02784 0.06303 1.59972 A18 1.99597 0.00413 -0.05028 -0.00373 -0.05730 1.93866 A19 2.02368 -0.00104 -0.02098 0.00943 -0.01879 2.00489 A20 1.79634 0.00065 0.02740 0.01570 0.04390 1.84023 A21 1.94468 0.00083 0.00017 -0.02928 -0.02873 1.91595 A22 1.82943 0.00009 0.03310 0.01204 0.04879 1.87821 A23 1.94407 0.00026 -0.02126 -0.00744 -0.03062 1.91345 A24 1.91346 -0.00086 -0.01069 0.00475 -0.00569 1.90777 A25 1.61189 0.00150 0.03228 -0.00639 0.02491 1.63680 A26 1.90180 -0.00074 0.01557 -0.00914 0.00983 1.91163 A27 1.94011 0.00063 -0.01723 0.01360 -0.00632 1.93379 A28 2.09013 -0.00144 -0.02603 -0.02268 -0.04840 2.04173 A29 1.96566 -0.00000 0.00021 0.02994 0.02972 1.99539 A30 1.92800 0.00031 0.00032 -0.00460 -0.00454 1.92347 A31 1.91223 -0.00136 -0.00955 0.02762 0.01589 1.92812 A32 2.10581 -0.00205 0.01060 -0.02210 -0.01139 2.09442 A33 2.04001 0.00369 -0.00678 -0.00074 -0.00592 2.03409 A34 1.89044 0.00418 -0.04040 0.03208 -0.01062 1.87982 A35 2.10124 -0.00111 -0.02764 -0.00121 -0.03169 2.06956 A36 1.93785 -0.00210 -0.00334 -0.02574 -0.03233 1.90552 A37 1.91604 -0.00468 0.05639 -0.04601 0.00878 1.92482 A38 2.12563 0.00346 -0.01607 0.01550 0.00022 2.12585 A39 2.17223 0.00109 -0.03403 0.02351 -0.00981 2.16241 D1 0.17249 0.00160 -0.08181 -0.07015 -0.15261 0.01988 D2 2.37102 -0.00012 -0.10384 -0.09879 -0.20394 2.16708 D3 -1.83517 -0.00115 -0.12919 -0.08049 -0.20978 -2.04495 D4 2.32091 0.00042 -0.05844 -0.09031 -0.14892 2.17199 D5 -1.76374 -0.00130 -0.08046 -0.11895 -0.20025 -1.96399 D6 0.31325 -0.00232 -0.10581 -0.10065 -0.20609 0.10716 D7 -1.87838 0.00074 -0.06707 -0.08687 -0.15348 -2.03186 D8 0.32015 -0.00098 -0.08909 -0.11551 -0.20481 0.11534 D9 2.39715 -0.00200 -0.11444 -0.09722 -0.21065 2.18650 D10 -1.51845 -0.00047 0.07591 0.04504 0.12235 -1.39610 D11 0.92875 0.00144 0.06478 0.05313 0.11916 1.04790 D12 2.62687 -0.00032 0.04170 0.06715 0.10988 2.73675 D13 -1.20912 0.00159 0.03058 0.07524 0.10668 -1.10243 D14 0.53357 0.00063 0.07304 0.06294 0.13573 0.66930 D15 2.98077 0.00254 0.06192 0.07103 0.13253 3.11330 D16 0.80608 0.00037 0.12680 0.05047 0.17448 0.98056 D17 -1.07568 -0.00504 0.11320 0.02012 0.13302 -0.94267 D18 2.60694 0.01060 0.13508 0.05118 0.18518 2.79212 D19 -1.35732 0.00019 0.15988 0.06397 0.22276 -1.13456 D20 3.04410 -0.00522 0.14628 0.03362 0.18130 -3.05779 D21 0.44354 0.01042 0.16816 0.06467 0.23347 0.67701 D22 2.84365 0.00036 0.15590 0.06793 0.22165 3.06530 D23 0.96189 -0.00505 0.14230 0.03758 0.18018 1.14207 D24 -1.63867 0.01059 0.16418 0.06864 0.23235 -1.40633 D25 -0.90814 -0.00088 -0.12597 -0.01740 -0.13896 -1.04709 D26 -2.89424 -0.00092 -0.17380 -0.04625 -0.21751 -3.11176 D27 1.33978 -0.00065 -0.17658 -0.04709 -0.22143 1.11836 D28 1.14163 -0.00396 -0.08909 0.00421 -0.08362 1.05802 D29 -0.84447 -0.00400 -0.13692 -0.02464 -0.16218 -1.00665 D30 -2.89363 -0.00373 -0.13970 -0.02548 -0.16609 -3.05972 D31 3.13686 0.00180 -0.13608 0.00479 -0.12778 3.00909 D32 1.15076 0.00176 -0.18391 -0.02405 -0.20634 0.94442 D33 -0.89840 0.00202 -0.18669 -0.02490 -0.21025 -1.10865 D34 1.03101 0.00533 -0.04128 0.01456 -0.02848 1.00253 D35 -2.48607 0.00505 -0.03172 0.00049 -0.03267 -2.51874 D36 -0.99071 0.00459 -0.00969 0.02425 0.01476 -0.97595 D37 1.77539 0.00431 -0.00013 0.01018 0.01057 1.78596 D38 -2.58386 -0.01146 -0.04568 -0.02057 -0.06564 -2.64951 D39 0.18224 -0.01173 -0.03612 -0.03464 -0.06984 0.11240 D40 -0.15906 0.00147 0.06105 0.01227 0.07475 -0.08432 D41 -2.29954 0.00259 0.07205 0.04226 0.11400 -2.18554 D42 1.85486 0.00229 0.07216 0.04536 0.11721 1.97207 D43 1.80802 0.00181 0.10553 0.04367 0.15084 1.95887 D44 -0.33246 0.00294 0.11652 0.07365 0.19010 -0.14236 D45 -2.46124 0.00263 0.11664 0.07675 0.19331 -2.26793 D46 -2.40728 0.00097 0.10187 0.05261 0.15619 -2.25109 D47 1.73542 0.00210 0.11287 0.08259 0.19545 1.93087 D48 -0.39336 0.00179 0.11298 0.08569 0.19866 -0.19470 D49 1.31767 0.00085 -0.05482 0.00484 -0.05344 1.26423 D50 -1.15874 0.00148 -0.05181 0.00720 -0.04752 -1.20626 D51 -2.98519 0.00052 -0.02234 -0.01677 -0.04098 -3.02617 D52 0.82158 0.00114 -0.01933 -0.01441 -0.03506 0.78653 D53 -0.67398 -0.00056 -0.05094 -0.01412 -0.06649 -0.74047 D54 3.13280 0.00006 -0.04793 -0.01176 -0.06056 3.07223 D55 -1.01455 -0.00120 -0.00617 -0.00913 -0.01291 -1.02747 D56 3.01323 -0.00139 0.07260 -0.00312 0.06935 3.08258 D57 1.38465 -0.00125 -0.01839 0.00913 -0.00839 1.37626 D58 -0.87075 -0.00145 0.06037 0.01514 0.07387 -0.79688 D59 0.00890 -0.00392 0.01108 -0.02244 -0.01198 -0.00308 D60 -2.74500 -0.00420 -0.00482 -0.00520 -0.01043 -2.75544 D61 2.35258 -0.00360 -0.06932 -0.01805 -0.08689 2.26569 D62 -0.40132 -0.00388 -0.08522 -0.00081 -0.08534 -0.48667 Item Value Threshold Converged? Maximum Force 0.014100 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.426116 0.001800 NO RMS Displacement 0.096669 0.001200 NO Predicted change in Energy=-9.328114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053488 0.000925 -0.045327 2 6 0 -0.015768 0.306407 1.490831 3 6 0 1.278875 -0.276957 1.987816 4 6 0 2.475892 0.423962 1.068699 5 6 0 2.357808 0.148103 -0.546061 6 6 0 1.197930 -0.773663 -0.403613 7 6 0 1.446838 -1.983683 0.187083 8 6 0 1.508870 -1.765032 1.658565 9 8 0 2.077839 -2.513353 2.433155 10 1 0 2.322141 -2.545388 -0.127532 11 1 0 3.287119 -0.281471 -0.910064 12 1 0 2.135020 1.069939 -1.080387 13 1 0 3.405469 -0.025266 1.412366 14 1 0 2.503632 1.497411 1.255773 15 1 0 1.782220 0.001998 2.913128 16 1 0 -0.104540 1.374753 1.669490 17 1 0 -0.849374 -0.175311 2.005964 18 1 0 -0.954799 -0.539022 -0.323519 19 1 0 -0.042759 0.937429 -0.599870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566692 0.000000 3 C 2.446647 1.504463 0.000000 4 C 2.796029 2.529898 1.664005 0.000000 5 C 2.467134 3.131750 2.786630 1.642404 0.000000 6 C 1.514729 2.495703 2.443809 2.288055 1.488375 7 C 2.498733 3.013883 2.486718 2.762780 2.431435 8 C 2.909092 2.577502 1.541321 2.464704 3.039927 9 O 4.123958 3.636236 2.416224 3.263128 4.004679 10 H 3.483401 4.027114 3.272442 3.204940 2.726046 11 H 3.462250 4.125405 3.525730 2.251939 1.086577 12 H 2.646452 3.438028 3.458465 2.269813 1.088541 13 H 3.753657 3.438172 2.217407 1.088130 2.227799 14 H 3.235922 2.796627 2.276905 1.089981 2.255771 15 H 3.481706 2.312651 1.089666 2.015230 3.509791 16 H 2.197864 1.086813 2.177916 2.814886 3.532209 17 H 2.207326 1.091931 2.130753 3.506421 4.111380 18 H 1.086874 2.210972 3.224942 3.825604 3.390432 19 H 1.088426 2.184021 3.149218 3.064535 2.527579 6 7 8 9 10 6 C 0.000000 7 C 1.369316 0.000000 8 C 2.309129 1.488931 0.000000 9 O 3.442095 2.392394 1.218072 0.000000 10 H 2.116383 1.086577 2.111992 2.572514 0.000000 11 H 2.205325 2.736402 3.458465 4.197710 2.582414 12 H 2.176012 3.377082 3.991364 5.018787 3.743465 13 H 2.954845 3.028688 2.585438 2.999198 3.145775 14 H 3.100999 3.791692 3.434433 4.201637 4.276761 15 H 3.455983 3.389208 2.184271 2.577742 4.003286 16 H 3.257281 3.985398 3.530080 4.523642 4.948290 17 H 3.218003 3.442547 2.865173 3.770612 4.497508 18 H 2.166959 2.848793 3.391375 4.549080 3.847368 19 H 2.122655 3.372105 3.848555 5.060047 4.236256 11 12 13 14 15 11 H 0.000000 12 H 1.783998 0.000000 13 H 2.339515 3.004552 0.000000 14 H 2.910175 2.403382 1.776619 0.000000 15 H 4.118479 4.148870 2.210874 2.345959 0.000000 16 H 4.571710 3.559546 3.787656 2.643629 2.644042 17 H 5.062121 4.470215 4.298670 3.821445 2.789207 18 H 4.290016 3.564910 4.721142 4.313000 4.273156 19 H 3.559498 2.234095 4.106843 3.200172 4.067768 16 17 18 19 16 H 0.000000 17 H 1.752339 0.000000 18 H 2.890945 2.360062 0.000000 19 H 2.311940 2.946046 1.757297 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.467665 0.643576 0.873962 2 6 0 -0.735318 1.636775 -0.091308 3 6 0 0.383876 0.846233 -0.712482 4 6 0 -0.333590 -0.476178 -1.423385 5 6 0 -1.159945 -1.451437 -0.392125 6 6 0 -0.747445 -0.687753 0.816962 7 6 0 0.573161 -0.767459 1.170051 8 6 0 1.336418 0.148538 0.278253 9 8 0 2.529045 0.041540 0.054888 10 1 0 1.052119 -1.742771 1.174151 11 1 0 -0.791569 -2.469750 -0.481498 12 1 0 -2.227781 -1.418222 -0.600801 13 1 0 0.484071 -1.058524 -1.843302 14 1 0 -0.993667 -0.150034 -2.227119 15 1 0 0.899796 1.103116 -1.637259 16 1 0 -1.431768 2.044287 -0.819357 17 1 0 -0.317123 2.481329 0.460194 18 1 0 -1.514769 1.032888 1.887624 19 1 0 -2.488627 0.491589 0.528695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5689266 1.7447053 1.5926571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 453.9447096179 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.60D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 -0.036106 -0.011900 -0.013090 Ang= -4.61 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) = -386.086418491 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.001247378 -0.000224999 -0.001509476 2 6 -0.009301758 -0.014349509 0.008837193 3 6 0.058781894 0.024141794 -0.030607720 4 6 -0.007351445 -0.005348166 -0.005843608 5 6 -0.002684112 0.001304991 0.008772502 6 6 -0.002753913 0.004005742 -0.000877969 7 6 -0.000605402 0.000857780 0.001287599 8 6 -0.009027268 -0.008680379 0.009602832 9 8 -0.004801933 0.002124305 -0.002381273 10 1 0.000934598 -0.000223600 -0.001378312 11 1 0.000110431 -0.002715151 0.000128430 12 1 0.001018262 0.001216317 -0.001123675 13 1 0.002764837 0.001613187 -0.001269411 14 1 -0.001306939 0.001130770 0.001532970 15 1 -0.025167167 -0.007002708 0.015954302 16 1 0.003544107 0.001770449 0.000302653 17 1 -0.002867151 0.001831428 -0.001033826 18 1 0.000143040 -0.002679569 0.000861479 19 1 -0.002677459 0.001227320 -0.001254688 ------------------------------------------------------------------- Cartesian Forces: Max 0.058781894 RMS 0.010983466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009930889 RMS 0.003163107 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.04D-02 DEPred=-9.33D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 5.0454D+00 3.5139D+00 Trust test= 1.11D+00 RLast= 1.17D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00525 0.01461 0.02321 0.02527 Eigenvalues --- 0.02789 0.02973 0.03363 0.03702 0.04371 Eigenvalues --- 0.04888 0.05225 0.05265 0.05838 0.06095 Eigenvalues --- 0.06418 0.06948 0.07200 0.07356 0.08535 Eigenvalues --- 0.08873 0.08958 0.09404 0.10287 0.10819 Eigenvalues --- 0.12204 0.15423 0.17151 0.17823 0.22700 Eigenvalues --- 0.23272 0.23942 0.24909 0.25289 0.27034 Eigenvalues --- 0.27861 0.30181 0.31142 0.31370 0.31572 Eigenvalues --- 0.31892 0.31954 0.32008 0.32032 0.32374 Eigenvalues --- 0.32783 0.35561 0.47085 0.53317 0.62808 Eigenvalues --- 1.01476 RFO step: Lambda=-5.75984913D-03 EMin= 3.02684885D-03 Quartic linear search produced a step of 0.63495. Iteration 1 RMS(Cart)= 0.07980946 RMS(Int)= 0.00620733 Iteration 2 RMS(Cart)= 0.00570088 RMS(Int)= 0.00170834 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00170792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96062 -0.00122 0.00022 0.00786 0.00961 2.97023 R2 2.86242 -0.00250 -0.00365 -0.01573 -0.01831 2.84411 R3 2.05389 0.00099 -0.00325 0.00329 0.00004 2.05393 R4 2.05683 0.00167 -0.00134 0.00588 0.00453 2.06136 R5 2.84302 0.00217 -0.00638 0.02892 0.02235 2.86538 R6 2.05378 0.00150 -0.00303 0.00508 0.00206 2.05584 R7 2.06345 0.00089 -0.00394 0.00290 -0.00105 2.06241 R8 3.14451 -0.00525 -0.02148 -0.02168 -0.04345 3.10107 R9 2.91267 0.00153 -0.01948 0.03265 0.01234 2.92502 R10 2.05917 0.00013 -0.00740 0.00728 -0.00012 2.05905 R11 3.10369 -0.00399 -0.00747 -0.00903 -0.01635 3.08735 R12 2.05627 0.00129 -0.00168 0.00445 0.00276 2.05903 R13 2.05977 0.00134 -0.00543 0.00416 -0.00128 2.05849 R14 2.81262 -0.00106 0.00128 -0.01170 -0.01006 2.80257 R15 2.05333 0.00112 -0.00201 0.00369 0.00168 2.05501 R16 2.05704 0.00137 -0.00166 0.00529 0.00363 2.06067 R17 2.58763 0.00081 -0.02851 0.00847 -0.02028 2.56735 R18 2.81367 0.00019 0.00075 0.00244 0.00155 2.81522 R19 2.05333 0.00127 -0.00401 0.00648 0.00247 2.05581 R20 2.30182 -0.00506 -0.00015 -0.00749 -0.00765 2.29418 A1 1.88782 -0.00228 0.00294 -0.00702 -0.01008 1.87775 A2 1.94744 0.00112 0.00619 -0.00694 0.00073 1.94817 A3 1.90875 -0.00004 0.00789 0.00598 0.01542 1.92417 A4 1.95037 -0.00050 -0.00290 -0.01235 -0.01346 1.93691 A5 1.88740 0.00212 -0.00453 0.01663 0.01383 1.90123 A6 1.88096 -0.00033 -0.00950 0.00493 -0.00540 1.87555 A7 1.84317 0.00170 -0.00241 0.01656 0.00582 1.84899 A8 1.92932 0.00064 -0.01395 0.00093 -0.01179 1.91752 A9 1.93710 -0.00203 0.01618 -0.01157 0.00561 1.94271 A10 1.97921 -0.00316 -0.01826 -0.03577 -0.05214 1.92707 A11 1.90715 0.00232 0.02508 0.02193 0.04890 1.95605 A12 1.86895 0.00047 -0.00425 0.00757 0.00322 1.87217 A13 1.84755 0.00078 -0.05056 0.00185 -0.05240 1.79515 A14 2.01773 -0.00602 0.03475 -0.02662 0.00786 2.02559 A15 2.18799 -0.00614 -0.01006 -0.06441 -0.07065 2.11734 A16 1.75314 0.00630 0.03196 -0.00758 0.02746 1.78061 A17 1.59972 0.00928 0.04002 0.02805 0.06700 1.66672 A18 1.93866 0.00374 -0.03638 0.08296 0.04278 1.98144 A19 2.00489 -0.00111 -0.01193 0.00197 -0.01399 1.99090 A20 1.84023 0.00112 0.02787 0.03210 0.05973 1.89997 A21 1.91595 0.00010 -0.01824 -0.02816 -0.04757 1.86838 A22 1.87821 -0.00008 0.03098 0.00259 0.03502 1.91323 A23 1.91345 0.00049 -0.01944 -0.00576 -0.02906 1.88439 A24 1.90777 -0.00051 -0.00361 -0.00066 -0.00267 1.90510 A25 1.63680 0.00242 0.01581 0.01581 0.03110 1.66789 A26 1.91163 -0.00128 0.00624 -0.00405 0.00524 1.91687 A27 1.93379 0.00017 -0.00401 0.00277 -0.00434 1.92946 A28 2.04173 -0.00033 -0.03073 -0.02089 -0.05128 1.99046 A29 1.99539 -0.00143 0.01887 0.00552 0.02391 2.01930 A30 1.92347 0.00063 -0.00288 0.00294 0.00006 1.92352 A31 1.92812 0.00053 0.01009 0.01702 0.02550 1.95361 A32 2.09442 -0.00160 -0.00723 -0.00498 -0.01313 2.08129 A33 2.03409 0.00114 -0.00376 -0.01539 -0.01718 2.01691 A34 1.87982 0.00122 -0.00674 0.00561 -0.00323 1.87660 A35 2.06956 0.00135 -0.02012 0.01395 -0.00697 2.06258 A36 1.90552 -0.00094 -0.02053 0.00157 -0.01883 1.88669 A37 1.92482 -0.00261 0.00557 0.00144 0.00534 1.93016 A38 2.12585 0.00025 0.00014 -0.00416 -0.00325 2.12260 A39 2.16241 0.00204 -0.00623 0.00805 0.00277 2.16518 D1 0.01988 0.00218 -0.09690 -0.04221 -0.13897 -0.11909 D2 2.16708 -0.00022 -0.12949 -0.07467 -0.20458 1.96250 D3 -2.04495 -0.00052 -0.13320 -0.07200 -0.20460 -2.24955 D4 2.17199 0.00071 -0.09455 -0.06711 -0.16216 2.00984 D5 -1.96399 -0.00169 -0.12715 -0.09957 -0.22776 -2.19175 D6 0.10716 -0.00199 -0.13086 -0.09690 -0.22779 -0.12062 D7 -2.03186 0.00097 -0.09745 -0.06142 -0.15833 -2.19019 D8 0.11534 -0.00143 -0.13004 -0.09388 -0.22394 -0.10859 D9 2.18650 -0.00174 -0.13375 -0.09121 -0.22396 1.96253 D10 -1.39610 0.00085 0.07769 0.04948 0.12711 -1.26899 D11 1.04790 0.00150 0.07566 0.03963 0.11507 1.16297 D12 2.73675 0.00135 0.06977 0.07114 0.14154 2.87828 D13 -1.10243 0.00199 0.06774 0.06129 0.12950 -0.97293 D14 0.66930 0.00072 0.08618 0.06186 0.14748 0.81678 D15 3.11330 0.00137 0.08415 0.05201 0.13545 -3.03443 D16 0.98056 -0.00099 0.11079 0.01210 0.12195 1.10251 D17 -0.94267 -0.00620 0.08446 0.03287 0.11747 -0.82520 D18 2.79212 0.00895 0.11758 0.02031 0.13780 2.92993 D19 -1.13456 -0.00107 0.14144 0.02081 0.16177 -0.97279 D20 -3.05779 -0.00628 0.11512 0.04158 0.15729 -2.90050 D21 0.67701 0.00887 0.14824 0.02903 0.17762 0.85462 D22 3.06530 -0.00124 0.14073 0.01908 0.15912 -3.05877 D23 1.14207 -0.00644 0.11441 0.03985 0.15464 1.29671 D24 -1.40633 0.00871 0.14753 0.02729 0.17497 -1.23135 D25 -1.04709 0.00108 -0.08823 0.05007 -0.03466 -1.08175 D26 -3.11176 0.00105 -0.13811 0.02408 -0.11267 3.05875 D27 1.11836 0.00098 -0.14059 0.02126 -0.11678 1.00157 D28 1.05802 -0.00253 -0.05309 0.01797 -0.03464 1.02338 D29 -1.00665 -0.00255 -0.10297 -0.00803 -0.11266 -1.11931 D30 -3.05972 -0.00262 -0.10546 -0.01084 -0.11677 3.10670 D31 3.00909 0.00391 -0.08113 0.10787 0.03016 3.03925 D32 0.94442 0.00389 -0.13101 0.08188 -0.04786 0.89657 D33 -1.10865 0.00382 -0.13350 0.07906 -0.05197 -1.16061 D34 1.00253 0.00630 -0.01808 0.01310 -0.00647 0.99607 D35 -2.51874 0.00590 -0.02074 0.02885 0.00712 -2.51162 D36 -0.97595 0.00404 0.00937 0.02634 0.03582 -0.94013 D37 1.78596 0.00364 0.00671 0.04209 0.04940 1.83536 D38 -2.64951 -0.00953 -0.04168 -0.01997 -0.06229 -2.71179 D39 0.11240 -0.00993 -0.04434 -0.00422 -0.04870 0.06370 D40 -0.08432 0.00148 0.04746 -0.03317 0.01491 -0.06940 D41 -2.18554 0.00112 0.07238 -0.01618 0.05571 -2.12983 D42 1.97207 0.00108 0.07443 -0.01897 0.05499 2.02706 D43 1.95887 0.00217 0.09578 0.00996 0.10716 2.06603 D44 -0.14236 0.00181 0.12070 0.02694 0.14796 0.00560 D45 -2.26793 0.00176 0.12274 0.02416 0.14724 -2.12069 D46 -2.25109 0.00179 0.09917 0.00745 0.10744 -2.14365 D47 1.93087 0.00142 0.12410 0.02444 0.14823 2.07910 D48 -0.19470 0.00138 0.12614 0.02166 0.14751 -0.04719 D49 1.26423 0.00053 -0.03393 0.02188 -0.01570 1.24852 D50 -1.20626 0.00110 -0.03017 0.02739 -0.00507 -1.21132 D51 -3.02617 0.00037 -0.02602 0.02018 -0.00793 -3.03410 D52 0.78653 0.00094 -0.02226 0.02569 0.00271 0.78924 D53 -0.74047 -0.00054 -0.04222 0.00882 -0.03547 -0.77594 D54 3.07223 0.00003 -0.03845 0.01433 -0.02483 3.04740 D55 -1.02747 -0.00134 -0.00820 0.00806 0.00183 -1.02564 D56 3.08258 -0.00215 0.04403 -0.00966 0.03528 3.11786 D57 1.37626 -0.00097 -0.00533 0.01014 0.00555 1.38181 D58 -0.79688 -0.00179 0.04690 -0.00758 0.03900 -0.75788 D59 -0.00308 -0.00455 -0.00761 -0.04488 -0.05242 -0.05550 D60 -2.75544 -0.00364 -0.00662 -0.05779 -0.06486 -2.82029 D61 2.26569 -0.00262 -0.05517 -0.02194 -0.07637 2.18932 D62 -0.48667 -0.00171 -0.05419 -0.03486 -0.08880 -0.57547 Item Value Threshold Converged? Maximum Force 0.009931 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.392733 0.001800 NO RMS Displacement 0.081465 0.001200 NO Predicted change in Energy=-5.870341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073279 -0.047195 -0.040191 2 6 0 0.036309 0.345421 1.477811 3 6 0 1.304399 -0.311467 1.987312 4 6 0 2.475665 0.417864 1.098978 5 6 0 2.349215 0.161049 -0.509502 6 6 0 1.194681 -0.765192 -0.416888 7 6 0 1.459288 -1.978482 0.134167 8 6 0 1.496253 -1.801037 1.612850 9 8 0 2.011913 -2.588647 2.379416 10 1 0 2.369596 -2.492158 -0.167449 11 1 0 3.260000 -0.301997 -0.881848 12 1 0 2.162120 1.098974 -1.033333 13 1 0 3.448599 0.074196 1.448979 14 1 0 2.390199 1.489297 1.275935 15 1 0 1.728791 -0.048268 2.955737 16 1 0 0.103285 1.426803 1.576076 17 1 0 -0.844917 0.023424 2.035363 18 1 0 -0.944000 -0.669051 -0.231184 19 1 0 -0.169191 0.848243 -0.655732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571779 0.000000 3 C 2.465483 1.516293 0.000000 4 C 2.830389 2.469659 1.641013 0.000000 5 C 2.476307 3.054986 2.747543 1.633754 0.000000 6 C 1.505039 2.482976 2.449098 2.310496 1.483054 7 C 2.471645 3.038218 2.497413 2.776032 2.404969 8 C 2.876098 2.599414 1.547853 2.479280 3.013587 9 O 4.081851 3.650296 2.416583 3.300560 4.002556 10 H 3.458566 4.025290 3.245466 3.175423 2.675243 11 H 3.447327 4.047138 3.472254 2.248789 1.087466 12 H 2.701304 3.375316 3.442284 2.260303 1.090461 13 H 3.825702 3.423174 2.244133 1.089592 2.247630 14 H 3.187745 2.624882 2.219858 1.089306 2.225692 15 H 3.496148 2.281174 1.089602 2.054910 3.526560 16 H 2.194577 1.087901 2.152527 2.621787 3.316018 17 H 2.215477 1.091378 2.175780 3.472558 4.086289 18 H 1.086893 2.216037 3.178818 3.826855 3.407608 19 H 1.090825 2.201605 3.240690 3.203045 2.614572 6 7 8 9 10 6 C 0.000000 7 C 1.358584 0.000000 8 C 2.298642 1.489750 0.000000 9 O 3.436885 2.391410 1.214026 0.000000 10 H 2.103582 1.087886 2.099961 2.573668 0.000000 11 H 2.167091 2.661851 3.403151 4.174007 2.469816 12 H 2.188848 3.365674 3.981924 5.026725 3.699868 13 H 3.044040 3.146359 2.712011 3.165520 3.219202 14 H 3.062292 3.767720 3.426214 4.241509 4.235063 15 H 3.489106 3.429230 2.220275 2.620273 4.017153 16 H 3.157197 3.938758 3.515774 4.517971 4.851216 17 H 3.285637 3.596044 2.998042 3.886228 4.638278 18 H 2.148879 2.761138 3.261393 4.386058 3.782552 19 H 2.126115 3.356525 3.865081 5.077554 4.223996 11 12 13 14 15 11 H 0.000000 12 H 1.786339 0.000000 13 H 2.368512 2.977763 0.000000 14 H 2.936207 2.353102 1.775575 0.000000 15 H 4.139570 4.173322 2.289772 2.371350 0.000000 16 H 4.358325 3.339954 3.610654 2.307372 2.592599 17 H 5.046421 4.428992 4.333671 3.632009 2.734265 18 H 4.269861 3.662968 4.761333 4.248147 4.205431 19 H 3.624022 2.374965 4.256450 3.269979 4.177174 16 17 18 19 16 H 0.000000 17 H 1.754851 0.000000 18 H 2.958986 2.372040 0.000000 19 H 2.321625 2.894637 1.755776 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.408791 0.585884 0.989553 2 6 0 -0.784055 1.598631 -0.037354 3 6 0 0.375010 0.869530 -0.688602 4 6 0 -0.364088 -0.377109 -1.458373 5 6 0 -1.149621 -1.404761 -0.460364 6 6 0 -0.723540 -0.739903 0.794972 7 6 0 0.594631 -0.857250 1.102227 8 6 0 1.338544 0.130137 0.270954 9 8 0 2.532457 0.076654 0.057482 10 1 0 1.066939 -1.829123 0.976196 11 1 0 -0.757041 -2.411332 -0.583972 12 1 0 -2.221052 -1.390804 -0.662712 13 1 0 0.379731 -0.925041 -2.036052 14 1 0 -1.096355 0.056473 -2.138358 15 1 0 0.865237 1.265205 -1.577619 16 1 0 -1.526471 1.873899 -0.783393 17 1 0 -0.464770 2.517997 0.456539 18 1 0 -1.298627 0.934291 2.013180 19 1 0 -2.475797 0.464237 0.798244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5699519 1.7384183 1.6117185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.6042907838 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.76D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999515 -0.028682 -0.011010 -0.005030 Ang= -3.57 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) = -386.092601411 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0043 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 -0.001737846 0.000917999 -0.002258126 2 6 -0.006771837 -0.011455364 0.006882416 3 6 0.045608686 0.023881142 -0.030706504 4 6 -0.007100515 -0.001023848 -0.004780590 5 6 0.002735525 0.001110978 0.004773393 6 6 -0.004618104 0.009724922 -0.003287817 7 6 0.001944513 -0.004679667 0.004653547 8 6 -0.011240751 -0.008280308 0.013976801 9 8 -0.001898462 0.000109814 0.000232225 10 1 0.000311440 -0.000727539 -0.001739897 11 1 0.001438270 -0.000032886 0.000280266 12 1 0.000152882 0.000039524 -0.000905045 13 1 0.000691976 -0.000582585 -0.001768983 14 1 0.001992818 0.001602904 0.002145873 15 1 -0.019734314 -0.009831702 0.010862850 16 1 0.001038584 0.000961174 0.000487250 17 1 -0.000924285 -0.000436743 -0.001028071 18 1 -0.000009691 -0.002013820 0.001800432 19 1 -0.001878889 0.000716004 0.000379981 ------------------------------------------------------------------- Cartesian Forces: Max 0.045608686 RMS 0.009498147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008622239 RMS 0.002898277 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.18D-03 DEPred=-5.87D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 5.0454D+00 2.8882D+00 Trust test= 1.05D+00 RLast= 9.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00550 0.01448 0.02370 0.02522 Eigenvalues --- 0.02869 0.03291 0.03331 0.03671 0.04524 Eigenvalues --- 0.04997 0.05221 0.05481 0.05873 0.06226 Eigenvalues --- 0.06639 0.06861 0.07254 0.07377 0.08455 Eigenvalues --- 0.08856 0.08904 0.09612 0.10359 0.10706 Eigenvalues --- 0.12111 0.15503 0.17380 0.17818 0.21886 Eigenvalues --- 0.23080 0.23518 0.24733 0.25205 0.26590 Eigenvalues --- 0.28018 0.29896 0.31137 0.31307 0.31454 Eigenvalues --- 0.31586 0.31903 0.32008 0.32018 0.32044 Eigenvalues --- 0.32642 0.34427 0.43901 0.48531 0.60936 Eigenvalues --- 1.01425 RFO step: Lambda=-4.32821080D-03 EMin= 2.91449996D-03 Quartic linear search produced a step of 0.41575. Iteration 1 RMS(Cart)= 0.05743766 RMS(Int)= 0.00243333 Iteration 2 RMS(Cart)= 0.00265747 RMS(Int)= 0.00090786 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00090786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97023 -0.00243 0.00400 0.00016 0.00499 2.97522 R2 2.84411 -0.00009 -0.00761 -0.00993 -0.01749 2.82663 R3 2.05393 0.00084 0.00002 -0.00280 -0.00278 2.05115 R4 2.06136 0.00054 0.00188 -0.00343 -0.00155 2.05981 R5 2.86538 0.00026 0.00929 -0.00917 0.00055 2.86593 R6 2.05584 0.00106 0.00085 -0.00415 -0.00329 2.05254 R7 2.06241 0.00035 -0.00043 -0.00661 -0.00705 2.05536 R8 3.10107 -0.00185 -0.01806 -0.01506 -0.03322 3.06784 R9 2.92502 0.00119 0.00513 -0.00065 0.00446 2.92948 R10 2.05905 -0.00041 -0.00005 -0.00341 -0.00346 2.05559 R11 3.08735 -0.00277 -0.00680 -0.01226 -0.01952 3.06783 R12 2.05903 0.00023 0.00115 -0.00712 -0.00597 2.05306 R13 2.05849 0.00177 -0.00053 -0.00222 -0.00275 2.05574 R14 2.80257 0.00340 -0.00418 0.00489 0.00057 2.80313 R15 2.05501 0.00112 0.00070 0.00011 0.00080 2.05582 R16 2.06067 0.00044 0.00151 -0.00431 -0.00280 2.05787 R17 2.56735 0.00862 -0.00843 0.02203 0.01336 2.58071 R18 2.81522 0.00089 0.00064 0.00966 0.00992 2.82514 R19 2.05581 0.00109 0.00103 -0.00340 -0.00238 2.05343 R20 2.29418 -0.00073 -0.00318 0.00060 -0.00258 2.29160 A1 1.87775 -0.00295 -0.00419 -0.00994 -0.01810 1.85964 A2 1.94817 0.00052 0.00030 -0.01660 -0.01613 1.93204 A3 1.92417 -0.00040 0.00641 0.00567 0.01357 1.93774 A4 1.93691 0.00028 -0.00560 -0.00705 -0.01209 1.92481 A5 1.90123 0.00258 0.00575 0.02070 0.02776 1.92899 A6 1.87555 0.00008 -0.00225 0.00831 0.00569 1.88124 A7 1.84899 0.00253 0.00242 0.00120 -0.00029 1.84869 A8 1.91752 -0.00055 -0.00490 0.00716 0.00317 1.92070 A9 1.94271 -0.00138 0.00233 -0.01115 -0.00833 1.93438 A10 1.92707 -0.00142 -0.02168 -0.00148 -0.02225 1.90482 A11 1.95605 0.00002 0.02033 -0.00265 0.01894 1.97499 A12 1.87217 0.00072 0.00134 0.00692 0.00807 1.88024 A13 1.79515 0.00172 -0.02179 0.00703 -0.01585 1.77929 A14 2.02559 -0.00424 0.00327 0.00023 0.00229 2.02788 A15 2.11734 -0.00317 -0.02937 0.01013 -0.01794 2.09941 A16 1.78061 0.00684 0.01142 0.02154 0.03417 1.81478 A17 1.66672 0.00680 0.02786 0.02045 0.04743 1.71415 A18 1.98144 -0.00138 0.01779 -0.03948 -0.02407 1.95737 A19 1.99090 -0.00010 -0.00582 0.00153 -0.00528 1.98561 A20 1.89997 -0.00008 0.02483 0.00448 0.02927 1.92924 A21 1.86838 0.00094 -0.01978 0.00081 -0.01945 1.84893 A22 1.91323 -0.00045 0.01456 -0.01157 0.00322 1.91646 A23 1.88439 0.00021 -0.01208 0.01141 -0.00218 1.88221 A24 1.90510 -0.00051 -0.00111 -0.00676 -0.00718 1.89792 A25 1.66789 0.00003 0.01293 -0.00263 0.00992 1.67782 A26 1.91687 -0.00104 0.00218 -0.01050 -0.00706 1.90982 A27 1.92946 0.00091 -0.00180 0.01238 0.00912 1.93858 A28 1.99046 0.00148 -0.02132 -0.00293 -0.02425 1.96621 A29 2.01930 -0.00121 0.00994 0.00949 0.01929 2.03859 A30 1.92352 -0.00017 0.00002 -0.00552 -0.00540 1.91812 A31 1.95361 0.00303 0.01060 0.02886 0.03920 1.99282 A32 2.08129 -0.00363 -0.00546 -0.02445 -0.03121 2.05008 A33 2.01691 0.00063 -0.00714 -0.01125 -0.01714 1.99977 A34 1.87660 0.00103 -0.00134 0.01937 0.01628 1.89288 A35 2.06258 0.00091 -0.00290 0.00014 -0.00262 2.05996 A36 1.88669 -0.00012 -0.00783 0.00504 -0.00156 1.88513 A37 1.93016 -0.00374 0.00222 -0.03208 -0.03094 1.89922 A38 2.12260 0.00082 -0.00135 0.00703 0.00619 2.12878 A39 2.16518 0.00239 0.00115 0.01703 0.01879 2.18397 D1 -0.11909 0.00112 -0.05778 -0.05243 -0.10992 -0.22902 D2 1.96250 0.00060 -0.08505 -0.04971 -0.13481 1.82769 D3 -2.24955 0.00028 -0.08506 -0.04348 -0.12799 -2.37754 D4 2.00984 -0.00017 -0.06742 -0.07812 -0.14575 1.86408 D5 -2.19175 -0.00070 -0.09469 -0.07540 -0.17064 -2.36239 D6 -0.12062 -0.00101 -0.09470 -0.06917 -0.16382 -0.28444 D7 -2.19019 -0.00000 -0.06583 -0.07467 -0.14020 -2.33039 D8 -0.10859 -0.00053 -0.09310 -0.07194 -0.16508 -0.27368 D9 1.96253 -0.00084 -0.09311 -0.06572 -0.15826 1.80427 D10 -1.26899 0.00066 0.05285 0.04496 0.09732 -1.17168 D11 1.16297 0.00116 0.04784 0.03299 0.07996 1.24293 D12 2.87828 0.00177 0.05884 0.07637 0.13546 3.01374 D13 -0.97293 0.00228 0.05384 0.06439 0.11810 -0.85484 D14 0.81678 -0.00008 0.06132 0.05759 0.11854 0.93532 D15 -3.03443 0.00043 0.05631 0.04562 0.10117 -2.93326 D16 1.10251 -0.00067 0.05070 0.03058 0.08172 1.18423 D17 -0.82520 -0.00806 0.04884 0.00054 0.04968 -0.77552 D18 2.92993 0.00766 0.05729 0.06469 0.12212 3.05205 D19 -0.97279 -0.00073 0.06725 0.02213 0.08974 -0.88305 D20 -2.90050 -0.00812 0.06539 -0.00791 0.05770 -2.84280 D21 0.85462 0.00759 0.07385 0.05624 0.13015 0.98477 D22 -3.05877 -0.00070 0.06615 0.01613 0.08244 -2.97633 D23 1.29671 -0.00809 0.06429 -0.01391 0.05040 1.34711 D24 -1.23135 0.00762 0.07275 0.05024 0.12284 -1.10851 D25 -1.08175 0.00103 -0.01441 0.01817 0.00533 -1.07642 D26 3.05875 0.00175 -0.04684 0.02874 -0.01755 3.04120 D27 1.00157 0.00188 -0.04855 0.03392 -0.01346 0.98812 D28 1.02338 -0.00027 -0.01440 0.02953 0.01498 1.03835 D29 -1.11931 0.00044 -0.04684 0.04011 -0.00791 -1.12721 D30 3.10670 0.00058 -0.04855 0.04528 -0.00382 3.10288 D31 3.03925 0.00162 0.01254 -0.00141 0.01271 3.05196 D32 0.89657 0.00234 -0.01990 0.00917 -0.01017 0.88639 D33 -1.16061 0.00247 -0.02160 0.01434 -0.00608 -1.16669 D34 0.99607 0.00749 -0.00269 0.04492 0.04080 1.03687 D35 -2.51162 0.00651 0.00296 0.02644 0.02874 -2.48288 D36 -0.94013 0.00307 0.01489 0.02344 0.03778 -0.90235 D37 1.83536 0.00209 0.02054 0.00496 0.02572 1.86108 D38 -2.71179 -0.00754 -0.02590 0.00185 -0.02467 -2.73646 D39 0.06370 -0.00852 -0.02025 -0.01663 -0.03673 0.02697 D40 -0.06940 0.00209 0.00620 -0.01801 -0.01197 -0.08137 D41 -2.12983 0.00075 0.02316 -0.01038 0.01239 -2.11744 D42 2.02706 0.00105 0.02286 -0.00460 0.01791 2.04497 D43 2.06603 0.00157 0.04455 -0.01983 0.02505 2.09108 D44 0.00560 0.00023 0.06151 -0.01220 0.04941 0.05501 D45 -2.12069 0.00053 0.06121 -0.00642 0.05493 -2.06576 D46 -2.14365 0.00082 0.04467 -0.02783 0.01697 -2.12669 D47 2.07910 -0.00052 0.06163 -0.02020 0.04133 2.12043 D48 -0.04719 -0.00022 0.06133 -0.01443 0.04684 -0.00035 D49 1.24852 -0.00016 -0.00653 0.00813 -0.00043 1.24809 D50 -1.21132 0.00126 -0.00211 0.02618 0.02342 -1.18790 D51 -3.03410 -0.00086 -0.00330 -0.00615 -0.01072 -3.04482 D52 0.78924 0.00056 0.00113 0.01190 0.01314 0.80238 D53 -0.77594 -0.00082 -0.01475 -0.00798 -0.02410 -0.80004 D54 3.04740 0.00060 -0.01032 0.01008 -0.00025 3.04715 D55 -1.02564 -0.00131 0.00076 0.01817 0.02009 -1.00555 D56 3.11786 -0.00265 0.01467 -0.00492 0.01034 3.12820 D57 1.38181 0.00006 0.00231 0.02094 0.02444 1.40624 D58 -0.75788 -0.00129 0.01621 -0.00215 0.01469 -0.74319 D59 -0.05550 -0.00368 -0.02179 -0.04475 -0.06613 -0.12164 D60 -2.82029 -0.00223 -0.02696 -0.02283 -0.04992 -2.87021 D61 2.18932 -0.00194 -0.03175 -0.02823 -0.05941 2.12991 D62 -0.57547 -0.00049 -0.03692 -0.00632 -0.04320 -0.61867 Item Value Threshold Converged? Maximum Force 0.008622 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.255444 0.001800 NO RMS Displacement 0.057535 0.001200 NO Predicted change in Energy=-3.163385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094374 -0.082859 -0.040838 2 6 0 0.070188 0.374031 1.456817 3 6 0 1.317532 -0.320168 1.968915 4 6 0 2.485316 0.409968 1.109429 5 6 0 2.349652 0.194355 -0.493884 6 6 0 1.194314 -0.733907 -0.431731 7 6 0 1.474576 -1.953873 0.114300 8 6 0 1.465131 -1.819382 1.603209 9 8 0 1.928868 -2.627088 2.379811 10 1 0 2.402412 -2.440954 -0.173160 11 1 0 3.250951 -0.283135 -0.872266 12 1 0 2.190464 1.142974 -1.004432 13 1 0 3.465836 0.082148 1.443270 14 1 0 2.384646 1.473968 1.312365 15 1 0 1.697510 -0.101541 2.964438 16 1 0 0.216219 1.449286 1.504166 17 1 0 -0.820006 0.134927 2.034192 18 1 0 -0.915943 -0.785292 -0.139570 19 1 0 -0.304367 0.768320 -0.688533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574420 0.000000 3 C 2.467570 1.516584 0.000000 4 C 2.867192 2.440248 1.623432 0.000000 5 C 2.501072 3.005574 2.719446 1.623425 0.000000 6 C 1.495786 2.461259 2.439152 2.313074 1.483354 7 C 2.446705 3.032127 2.476540 2.756741 2.398027 8 C 2.854901 2.603528 1.550215 2.500919 3.038967 9 O 4.052919 3.648744 2.421662 3.338744 4.049164 10 H 3.436868 4.002529 3.203620 3.127246 2.655278 11 H 3.452909 3.996717 3.436828 2.234660 1.087892 12 H 2.766164 3.338351 3.426892 2.256690 1.088980 13 H 3.860686 3.408197 2.247971 1.086433 2.238532 14 H 3.224966 2.566601 2.188313 1.087848 2.213858 15 H 3.498983 2.268759 1.087772 2.079264 3.531691 16 H 2.197948 1.086158 2.135380 2.526816 3.180974 17 H 2.209010 1.087649 2.186423 3.443253 4.054805 18 H 1.085420 2.205659 3.106519 3.815391 3.427734 19 H 1.090006 2.213206 3.298089 3.338175 2.722341 6 7 8 9 10 6 C 0.000000 7 C 1.365656 0.000000 8 C 2.322193 1.495001 0.000000 9 O 3.468209 2.406686 1.212663 0.000000 10 H 2.107219 1.086629 2.102460 2.603181 0.000000 11 H 2.151051 2.630625 3.417190 4.221141 2.421766 12 H 2.200678 3.369647 4.012662 5.072958 3.685170 13 H 3.056368 3.142716 2.764818 3.252590 3.179585 14 H 3.055073 3.743485 3.431655 4.262140 4.187328 15 H 3.490997 3.406482 2.204069 2.602634 3.976715 16 H 3.077450 3.885444 3.500540 4.507410 4.767267 17 H 3.300475 3.648860 3.037585 3.912096 4.678841 18 H 2.131006 2.672941 3.126681 4.222848 3.708616 19 H 2.137446 3.349554 3.883221 5.092236 4.229859 11 12 13 14 15 11 H 0.000000 12 H 1.782102 0.000000 13 H 2.354000 2.956886 0.000000 14 H 2.934367 2.348364 1.767278 0.000000 15 H 4.143243 4.188527 2.339802 2.384058 0.000000 16 H 4.225909 3.206951 3.526015 2.177033 2.594548 17 H 5.019459 4.394580 4.326711 3.547374 2.694283 18 H 4.260518 3.757122 4.738969 4.255145 4.114914 19 H 3.712088 2.542506 4.385185 3.425247 4.255393 16 17 18 19 16 H 0.000000 17 H 1.755628 0.000000 18 H 2.996163 2.362466 0.000000 19 H 2.354284 2.842588 1.757583 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.337942 0.668412 1.030715 2 6 0 -0.763466 1.582977 -0.114861 3 6 0 0.381559 0.804640 -0.733841 4 6 0 -0.396904 -0.429765 -1.445016 5 6 0 -1.211882 -1.374616 -0.406471 6 6 0 -0.749078 -0.691273 0.826084 7 6 0 0.579731 -0.849579 1.098517 8 6 0 1.353427 0.113592 0.256659 9 8 0 2.547368 0.058518 0.051664 10 1 0 1.014227 -1.836597 0.965211 11 1 0 -0.845032 -2.395981 -0.482268 12 1 0 -2.281329 -1.348804 -0.610176 13 1 0 0.295297 -1.032868 -2.025929 14 1 0 -1.119063 0.022480 -2.121311 15 1 0 0.895902 1.190210 -1.611357 16 1 0 -1.524933 1.756849 -0.869630 17 1 0 -0.459780 2.550543 0.278294 18 1 0 -1.060738 1.055618 2.006095 19 1 0 -2.426170 0.624072 0.987045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5802836 1.7251710 1.6184413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.9518502734 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.74D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999714 0.019098 -0.008352 0.011734 Ang= 2.74 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) = -386.096569165 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0042 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 -0.002174815 0.002668052 -0.000026564 2 6 -0.006567545 -0.010507152 0.004244771 3 6 0.040213688 0.020090896 -0.022313245 4 6 -0.006717816 0.001490985 -0.003341841 5 6 0.003452420 -0.001463001 0.003814250 6 6 -0.002702286 -0.001375436 -0.000664526 7 6 0.000753209 -0.001149273 0.002214286 8 6 -0.007896853 -0.004861963 0.007524975 9 8 -0.003225601 0.000214246 -0.000801256 10 1 0.001297637 -0.001352641 -0.001997242 11 1 0.001671109 0.000815675 -0.000179307 12 1 -0.001444554 0.000830071 -0.001264862 13 1 0.002045348 -0.002507671 -0.000436100 14 1 0.003126099 0.002824813 0.002118052 15 1 -0.016976029 -0.006786671 0.009196811 16 1 -0.000697468 0.002271817 0.000155610 17 1 -0.002225456 -0.001239627 0.000624107 18 1 -0.000870290 -0.001563575 0.000692269 19 1 -0.001060796 0.001600455 0.000439813 ------------------------------------------------------------------- Cartesian Forces: Max 0.040213688 RMS 0.007775968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006775744 RMS 0.002448413 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.97D-03 DEPred=-3.16D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 5.0454D+00 1.8858D+00 Trust test= 1.25D+00 RLast= 6.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00720 0.01482 0.02243 0.02550 Eigenvalues --- 0.02870 0.03189 0.03271 0.03592 0.04606 Eigenvalues --- 0.05007 0.05242 0.05539 0.05924 0.06239 Eigenvalues --- 0.06707 0.06871 0.07254 0.07409 0.08373 Eigenvalues --- 0.08648 0.08921 0.09488 0.10058 0.10747 Eigenvalues --- 0.11702 0.13245 0.16521 0.17820 0.19072 Eigenvalues --- 0.22823 0.23488 0.24479 0.25034 0.26155 Eigenvalues --- 0.28076 0.29122 0.30395 0.31157 0.31452 Eigenvalues --- 0.31580 0.31897 0.32008 0.32025 0.32036 Eigenvalues --- 0.32770 0.33647 0.41136 0.47985 0.58511 Eigenvalues --- 1.01491 RFO step: Lambda=-4.63261396D-03 EMin= 2.95271147D-03 Quartic linear search produced a step of 0.78989. Iteration 1 RMS(Cart)= 0.06516328 RMS(Int)= 0.00315844 Iteration 2 RMS(Cart)= 0.00350011 RMS(Int)= 0.00122805 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00122804 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97522 -0.00220 0.00394 0.00233 0.00733 2.98256 R2 2.82663 0.00320 -0.01381 -0.00127 -0.01493 2.81170 R3 2.05115 0.00161 -0.00220 0.00266 0.00046 2.05161 R4 2.05981 0.00119 -0.00122 0.00211 0.00088 2.06070 R5 2.86593 0.00219 0.00043 0.01915 0.02029 2.88622 R6 2.05254 0.00216 -0.00260 0.00368 0.00107 2.05361 R7 2.05536 0.00242 -0.00557 0.00421 -0.00135 2.05400 R8 3.06784 -0.00062 -0.02624 -0.01580 -0.04248 3.02536 R9 2.92948 0.00216 0.00353 0.02527 0.02874 2.95822 R10 2.05559 0.00112 -0.00273 0.00659 0.00386 2.05945 R11 3.06783 -0.00036 -0.01542 -0.00405 -0.02015 3.04768 R12 2.05306 0.00247 -0.00472 0.00631 0.00160 2.05466 R13 2.05574 0.00287 -0.00218 0.00533 0.00315 2.05889 R14 2.80313 0.00405 0.00045 0.00516 0.00577 2.80890 R15 2.05582 0.00109 0.00064 0.00210 0.00274 2.05856 R16 2.05787 0.00153 -0.00221 0.00384 0.00163 2.05950 R17 2.58071 0.00228 0.01056 0.00181 0.01207 2.59279 R18 2.82514 -0.00016 0.00784 0.00343 0.01064 2.83578 R19 2.05343 0.00224 -0.00188 0.00466 0.00278 2.05621 R20 2.29160 -0.00189 -0.00204 -0.00487 -0.00690 2.28470 A1 1.85964 -0.00140 -0.01430 0.00164 -0.01708 1.84256 A2 1.93204 0.00078 -0.01274 -0.00866 -0.02161 1.91043 A3 1.93774 -0.00134 0.01072 -0.00797 0.00429 1.94203 A4 1.92481 -0.00119 -0.00955 -0.01140 -0.02097 1.90385 A5 1.92899 0.00296 0.02193 0.01984 0.04321 1.97220 A6 1.88124 0.00019 0.00449 0.00634 0.01056 1.89181 A7 1.84869 0.00132 -0.00023 0.00209 -0.00137 1.84733 A8 1.92070 -0.00022 0.00251 -0.00070 0.00230 1.92299 A9 1.93438 -0.00117 -0.00658 -0.00570 -0.01101 1.92337 A10 1.90482 -0.00092 -0.01758 0.00309 -0.01372 1.89110 A11 1.97499 0.00075 0.01496 -0.00272 0.01340 1.98839 A12 1.88024 0.00021 0.00637 0.00394 0.00990 1.89014 A13 1.77929 0.00376 -0.01252 0.03458 0.02187 1.80117 A14 2.02788 -0.00531 0.00181 -0.04087 -0.04168 1.98620 A15 2.09941 -0.00325 -0.01417 -0.04043 -0.05540 2.04401 A16 1.81478 0.00426 0.02699 0.00441 0.03273 1.84751 A17 1.71415 0.00515 0.03746 0.02371 0.06158 1.77573 A18 1.95737 0.00013 -0.01902 0.04089 0.01618 1.97354 A19 1.98561 -0.00176 -0.00417 -0.00566 -0.01129 1.97432 A20 1.92924 0.00030 0.02312 -0.00611 0.01783 1.94707 A21 1.84893 0.00133 -0.01536 0.01482 -0.00057 1.84836 A22 1.91646 0.00007 0.00255 -0.01067 -0.00768 1.90878 A23 1.88221 0.00090 -0.00172 0.01742 0.01584 1.89805 A24 1.89792 -0.00077 -0.00567 -0.00847 -0.01417 1.88375 A25 1.67782 0.00126 0.00784 0.01385 0.02074 1.69856 A26 1.90982 -0.00044 -0.00557 -0.00322 -0.00767 1.90214 A27 1.93858 -0.00012 0.00720 0.00579 0.01200 1.95057 A28 1.96621 0.00064 -0.01916 -0.00044 -0.01985 1.94635 A29 2.03859 -0.00130 0.01523 -0.00876 0.00665 2.04523 A30 1.91812 0.00008 -0.00427 -0.00462 -0.00890 1.90923 A31 1.99282 0.00197 0.03097 0.01319 0.04430 2.03712 A32 2.05008 -0.00234 -0.02465 -0.01002 -0.03677 2.01331 A33 1.99977 0.00051 -0.01354 -0.01222 -0.02424 1.97553 A34 1.89288 -0.00054 0.01286 0.00306 0.01230 1.90518 A35 2.05996 0.00140 -0.00207 0.01243 0.01107 2.07103 A36 1.88513 0.00052 -0.00123 0.00737 0.00810 1.89323 A37 1.89922 -0.00082 -0.02444 -0.00500 -0.03142 1.86779 A38 2.12878 0.00026 0.00489 0.00573 0.01137 2.14016 A39 2.18397 0.00050 0.01484 0.01046 0.02671 2.21068 D1 -0.22902 0.00269 -0.08683 0.00160 -0.08489 -0.31390 D2 1.82769 0.00224 -0.10648 0.00607 -0.10068 1.72701 D3 -2.37754 0.00162 -0.10109 0.00694 -0.09388 -2.47142 D4 1.86408 0.00085 -0.11513 -0.01601 -0.13099 1.73309 D5 -2.36239 0.00040 -0.13479 -0.01154 -0.14679 -2.50918 D6 -0.28444 -0.00022 -0.12940 -0.01067 -0.13999 -0.42443 D7 -2.33039 0.00073 -0.11074 -0.01896 -0.12917 -2.45956 D8 -0.27368 0.00027 -0.13040 -0.01448 -0.14497 -0.41864 D9 1.80427 -0.00035 -0.12501 -0.01362 -0.13817 1.66611 D10 -1.17168 0.00066 0.07687 0.02359 0.10042 -1.07125 D11 1.24293 0.00111 0.06316 0.00728 0.06961 1.31254 D12 3.01374 0.00122 0.10700 0.03940 0.14676 -3.12269 D13 -0.85484 0.00167 0.09328 0.02309 0.11594 -0.73890 D14 0.93532 -0.00013 0.09363 0.02623 0.11974 1.05506 D15 -2.93326 0.00032 0.07992 0.00992 0.08892 -2.84434 D16 1.18423 -0.00078 0.06455 -0.01337 0.05129 1.23552 D17 -0.77552 -0.00592 0.03924 -0.02244 0.01765 -0.75787 D18 3.05205 0.00677 0.09646 0.02287 0.11709 -3.11405 D19 -0.88305 -0.00077 0.07089 -0.01528 0.05628 -0.82677 D20 -2.84280 -0.00591 0.04558 -0.02435 0.02264 -2.82016 D21 0.98477 0.00678 0.10280 0.02096 0.12208 1.10685 D22 -2.97633 -0.00089 0.06512 -0.02066 0.04469 -2.93164 D23 1.34711 -0.00603 0.03981 -0.02972 0.01104 1.35815 D24 -1.10851 0.00666 0.09703 0.01559 0.11049 -0.99802 D25 -1.07642 0.00101 0.00421 0.04515 0.05061 -1.02580 D26 3.04120 0.00200 -0.01386 0.06833 0.05539 3.09660 D27 0.98812 0.00199 -0.01063 0.07307 0.06332 1.05144 D28 1.03835 -0.00158 0.01183 0.01625 0.02736 1.06571 D29 -1.12721 -0.00059 -0.00625 0.03943 0.03214 -1.09507 D30 3.10288 -0.00060 -0.00301 0.04417 0.04007 -3.14023 D31 3.05196 0.00151 0.01004 0.06928 0.07972 3.13168 D32 0.88639 0.00250 -0.00804 0.09245 0.08450 0.97090 D33 -1.16669 0.00249 -0.00480 0.09720 0.09243 -1.07427 D34 1.03687 0.00635 0.03223 0.05249 0.08243 1.11930 D35 -2.48288 0.00628 0.02270 0.08290 0.10456 -2.37832 D36 -0.90235 0.00159 0.02984 0.02676 0.05598 -0.84637 D37 1.86108 0.00151 0.02032 0.05717 0.07812 1.93920 D38 -2.73646 -0.00642 -0.01948 -0.01747 -0.03928 -2.77574 D39 0.02697 -0.00649 -0.02901 0.01294 -0.01714 0.00983 D40 -0.08137 0.00104 -0.00945 -0.03127 -0.04179 -0.12317 D41 -2.11744 -0.00010 0.00979 -0.03604 -0.02686 -2.14430 D42 2.04497 0.00017 0.01415 -0.03187 -0.01832 2.02665 D43 2.09108 0.00019 0.01979 -0.05185 -0.03260 2.05849 D44 0.05501 -0.00095 0.03903 -0.05662 -0.01766 0.03735 D45 -2.06576 -0.00067 0.04339 -0.05244 -0.00912 -2.07488 D46 -2.12669 -0.00017 0.01340 -0.05784 -0.04479 -2.17147 D47 2.12043 -0.00131 0.03264 -0.06262 -0.02985 2.09057 D48 -0.00035 -0.00103 0.03700 -0.05844 -0.02131 -0.02166 D49 1.24809 -0.00087 -0.00034 0.00916 0.00671 1.25480 D50 -1.18790 -0.00007 0.01850 0.02445 0.04304 -1.14486 D51 -3.04482 -0.00054 -0.00847 0.01240 0.00226 -3.04256 D52 0.80238 0.00026 0.01038 0.02769 0.03859 0.84096 D53 -0.80004 -0.00102 -0.01904 -0.00299 -0.02362 -0.82367 D54 3.04715 -0.00022 -0.00019 0.01230 0.01270 3.05986 D55 -1.00555 -0.00099 0.01587 0.02317 0.04030 -0.96525 D56 3.12820 -0.00228 0.00817 0.00128 0.00974 3.13795 D57 1.40624 0.00005 0.01930 0.01707 0.03871 1.44496 D58 -0.74319 -0.00124 0.01161 -0.00482 0.00816 -0.73503 D59 -0.12164 -0.00296 -0.05224 -0.05141 -0.10343 -0.22507 D60 -2.87021 -0.00280 -0.03943 -0.08157 -0.12178 -2.99199 D61 2.12991 -0.00121 -0.04693 -0.02854 -0.07473 2.05518 D62 -0.61867 -0.00105 -0.03412 -0.05870 -0.09307 -0.71174 Item Value Threshold Converged? Maximum Force 0.006776 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.301449 0.001800 NO RMS Displacement 0.065521 0.001200 NO Predicted change in Energy=-3.826670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116039 -0.127660 -0.040444 2 6 0 0.091446 0.392920 1.435015 3 6 0 1.350469 -0.302151 1.949260 4 6 0 2.522541 0.400746 1.115455 5 6 0 2.350938 0.236939 -0.479764 6 6 0 1.195550 -0.697756 -0.450973 7 6 0 1.501967 -1.918899 0.094391 8 6 0 1.423393 -1.824035 1.589956 9 8 0 1.769348 -2.665783 2.385872 10 1 0 2.447296 -2.387135 -0.172203 11 1 0 3.241887 -0.241444 -0.884764 12 1 0 2.201484 1.198312 -0.970870 13 1 0 3.501082 0.031508 1.412595 14 1 0 2.473404 1.459913 1.366046 15 1 0 1.650653 -0.090647 2.975347 16 1 0 0.269163 1.465014 1.432769 17 1 0 -0.795804 0.195353 2.030981 18 1 0 -0.862513 -0.915968 -0.044230 19 1 0 -0.457342 0.672552 -0.697943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578301 0.000000 3 C 2.477906 1.527321 0.000000 4 C 2.928723 2.452020 1.600952 0.000000 5 C 2.532174 2.965807 2.681737 1.612763 0.000000 6 C 1.487887 2.442451 2.437544 2.328370 1.486407 7 C 2.417573 3.021813 2.465232 2.732197 2.387058 8 C 2.811716 2.590942 1.565423 2.526446 3.064588 9 O 3.985444 3.615958 2.439846 3.403654 4.120184 10 H 3.419543 3.982699 3.170299 3.071808 2.643794 11 H 3.464316 3.963467 3.407761 2.220527 1.089342 12 H 2.827509 3.299879 3.391574 2.256533 1.089843 13 H 3.901310 3.428810 2.241534 1.087277 2.223973 14 H 3.347211 2.610929 2.169330 1.089516 2.217584 15 H 3.495364 2.244457 1.089816 2.112074 3.540552 16 H 2.203486 1.086726 2.135149 2.512184 3.082164 17 H 2.203911 1.086932 2.204694 3.448447 4.025860 18 H 1.085664 2.193489 3.041063 3.812768 3.441678 19 H 1.090473 2.220107 3.350509 3.498856 2.850227 6 7 8 9 10 6 C 0.000000 7 C 1.372044 0.000000 8 C 2.342180 1.500629 0.000000 9 O 3.500009 2.424915 1.209011 0.000000 10 H 2.120987 1.088101 2.114394 2.661016 0.000000 11 H 2.141002 2.607666 3.454816 4.329302 2.396478 12 H 2.208454 3.367657 4.037058 5.136700 3.681538 13 H 3.052899 3.088400 2.791288 3.349859 3.077643 14 H 3.096773 3.738606 3.454993 4.307797 4.143269 15 H 3.509326 3.415337 2.230603 2.644409 3.976880 16 H 3.014008 3.842126 3.489241 4.496938 4.707362 17 H 3.305031 3.674261 3.032700 3.859022 4.694781 18 H 2.109189 2.572130 2.953052 3.986721 3.624300 19 H 2.161200 3.343995 3.873576 5.060884 4.251471 11 12 13 14 15 11 H 0.000000 12 H 1.778411 0.000000 13 H 2.327991 2.954876 0.000000 14 H 2.924265 2.367182 1.760293 0.000000 15 H 4.177945 4.187775 2.425119 2.381388 0.000000 16 H 4.137637 3.095557 3.535625 2.205256 2.590009 17 H 4.999531 4.358987 4.344246 3.567768 2.637949 18 H 4.243534 3.836264 4.696915 4.331516 4.014350 19 H 3.815047 2.724017 4.531493 3.670049 4.303392 16 17 18 19 16 H 0.000000 17 H 1.761832 0.000000 18 H 3.021802 2.354991 0.000000 19 H 2.386575 2.790933 1.764908 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.208878 0.864234 1.027649 2 6 0 -0.688039 1.573295 -0.282693 3 6 0 0.383100 0.649603 -0.859029 4 6 0 -0.461967 -0.599316 -1.396720 5 6 0 -1.326443 -1.322720 -0.243302 6 6 0 -0.783500 -0.556600 0.908947 7 6 0 0.549382 -0.791619 1.134109 8 6 0 1.363700 0.071626 0.215641 9 8 0 2.559289 0.016729 0.044586 10 1 0 0.918268 -1.812920 1.064605 11 1 0 -1.042626 -2.373282 -0.193964 12 1 0 -2.396985 -1.245623 -0.432390 13 1 0 0.175625 -1.333377 -1.883344 14 1 0 -1.143821 -0.198126 -2.145831 15 1 0 0.889714 0.981211 -1.765163 16 1 0 -1.492780 1.658429 -1.008033 17 1 0 -0.329936 2.573136 -0.051394 18 1 0 -0.728054 1.307471 1.894261 19 1 0 -2.287854 0.978236 1.136945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5665795 1.7119102 1.6280239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.6393321528 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.72D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998024 0.055703 -0.013460 0.025766 Ang= 7.20 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) = -386.101184532 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0043 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 -0.003030039 0.005039073 0.004059607 2 6 -0.001004969 -0.009231197 0.000300674 3 6 0.025849846 0.014230681 -0.014830421 4 6 -0.006274295 0.004162020 -0.001491962 5 6 0.003554995 -0.000651873 0.000324770 6 6 0.001931675 -0.010875873 0.001779506 7 6 -0.001203417 0.001820903 0.000542598 8 6 -0.004839628 0.000313533 0.005483856 9 8 -0.002390737 -0.000549025 -0.000665598 10 1 0.001095817 -0.000264496 -0.001526973 11 1 0.001234636 0.001677350 -0.000328698 12 1 -0.002086537 0.000689517 -0.000745988 13 1 0.001024317 -0.003276073 0.000675500 14 1 0.002568019 0.002518778 0.000639815 15 1 -0.011982062 -0.007834339 0.005027562 16 1 -0.001679225 0.002582683 -0.000354981 17 1 -0.001208354 -0.001286280 0.002025206 18 1 -0.001939321 -0.000139833 -0.000973869 19 1 0.000379280 0.001074450 0.000059394 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849846 RMS 0.005592164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005395718 RMS 0.001865731 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.62D-03 DEPred=-3.83D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 5.0454D+00 1.9165D+00 Trust test= 1.21D+00 RLast= 6.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00747 0.01373 0.02411 0.02570 Eigenvalues --- 0.02777 0.03231 0.03466 0.03599 0.04653 Eigenvalues --- 0.04992 0.05225 0.05526 0.05898 0.06217 Eigenvalues --- 0.06586 0.07007 0.07123 0.07299 0.07563 Eigenvalues --- 0.08320 0.08613 0.09196 0.09582 0.10488 Eigenvalues --- 0.10835 0.12691 0.15665 0.17813 0.18453 Eigenvalues --- 0.22863 0.23501 0.24248 0.25083 0.25925 Eigenvalues --- 0.28068 0.28937 0.30242 0.31158 0.31452 Eigenvalues --- 0.31579 0.31904 0.32010 0.32018 0.32036 Eigenvalues --- 0.32774 0.33459 0.38705 0.47906 0.58630 Eigenvalues --- 1.01469 RFO step: Lambda=-3.33168026D-03 EMin= 3.43686569D-03 Quartic linear search produced a step of 0.61840. Iteration 1 RMS(Cart)= 0.04742674 RMS(Int)= 0.00206624 Iteration 2 RMS(Cart)= 0.00205618 RMS(Int)= 0.00124510 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00124510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98256 -0.00365 0.00454 -0.00136 0.00375 2.98630 R2 2.81170 0.00481 -0.00923 0.01344 0.00429 2.81599 R3 2.05161 0.00144 0.00029 0.00195 0.00223 2.05384 R4 2.06070 0.00063 0.00055 -0.00067 -0.00012 2.06057 R5 2.88622 -0.00082 0.01255 -0.01305 -0.00004 2.88618 R6 2.05361 0.00227 0.00066 0.00494 0.00561 2.05922 R7 2.05400 0.00233 -0.00084 0.00320 0.00237 2.05637 R8 3.02536 -0.00061 -0.02627 -0.01929 -0.04597 2.97939 R9 2.95822 -0.00039 0.01777 -0.00158 0.01621 2.97443 R10 2.05945 -0.00009 0.00239 0.00025 0.00264 2.06210 R11 3.04768 0.00043 -0.01246 0.00292 -0.00993 3.03775 R12 2.05466 0.00222 0.00099 0.00358 0.00456 2.05922 R13 2.05889 0.00248 0.00195 0.00523 0.00718 2.06606 R14 2.80890 0.00395 0.00357 0.01006 0.01390 2.82280 R15 2.05856 0.00039 0.00169 0.00005 0.00175 2.06030 R16 2.05950 0.00123 0.00101 0.00155 0.00256 2.06207 R17 2.59279 -0.00254 0.00747 -0.00356 0.00366 2.59645 R18 2.83578 0.00015 0.00658 0.00529 0.01150 2.84728 R19 2.05621 0.00144 0.00172 0.00307 0.00479 2.06100 R20 2.28470 -0.00074 -0.00427 -0.00091 -0.00518 2.27952 A1 1.84256 -0.00096 -0.01056 0.00157 -0.01102 1.83154 A2 1.91043 0.00062 -0.01336 0.00746 -0.00612 1.90431 A3 1.94203 -0.00023 0.00265 -0.00970 -0.00629 1.93574 A4 1.90385 -0.00097 -0.01297 0.00540 -0.00777 1.89608 A5 1.97220 0.00186 0.02672 0.00006 0.02752 1.99972 A6 1.89181 -0.00034 0.00653 -0.00404 0.00230 1.89411 A7 1.84733 0.00144 -0.00084 0.00026 -0.00184 1.84549 A8 1.92299 -0.00012 0.00142 -0.00402 -0.00250 1.92049 A9 1.92337 -0.00085 -0.00681 0.00628 0.00006 1.92342 A10 1.89110 -0.00054 -0.00848 0.00711 -0.00119 1.88991 A11 1.98839 0.00002 0.00829 -0.01306 -0.00424 1.98415 A12 1.89014 0.00006 0.00612 0.00333 0.00928 1.89942 A13 1.80117 0.00185 0.01352 0.01049 0.02505 1.82621 A14 1.98620 -0.00342 -0.02578 -0.01428 -0.04352 1.94267 A15 2.04401 -0.00213 -0.03426 -0.00412 -0.04259 2.00141 A16 1.84751 0.00361 0.02024 0.02610 0.04726 1.89477 A17 1.77573 0.00400 0.03808 0.03421 0.07339 1.84912 A18 1.97354 -0.00155 0.01000 -0.03470 -0.03286 1.94068 A19 1.97432 -0.00115 -0.00698 -0.00456 -0.01297 1.96135 A20 1.94707 -0.00039 0.01103 -0.02268 -0.01123 1.93584 A21 1.84836 0.00108 -0.00035 0.01859 0.01833 1.86669 A22 1.90878 -0.00007 -0.00475 -0.00515 -0.01000 1.89878 A23 1.89805 0.00085 0.00979 0.01229 0.02272 1.92077 A24 1.88375 -0.00021 -0.00876 0.00365 -0.00514 1.87862 A25 1.69856 0.00005 0.01283 0.00215 0.01424 1.71280 A26 1.90214 0.00002 -0.00474 0.00422 -0.00026 1.90188 A27 1.95057 0.00016 0.00742 0.00032 0.00781 1.95839 A28 1.94635 0.00053 -0.01228 0.01468 0.00218 1.94854 A29 2.04523 -0.00058 0.00411 -0.01578 -0.01149 2.03375 A30 1.90923 -0.00011 -0.00550 -0.00369 -0.00931 1.89991 A31 2.03712 -0.00095 0.02740 -0.01858 0.00930 2.04642 A32 2.01331 -0.00122 -0.02274 0.00515 -0.01940 1.99391 A33 1.97553 0.00223 -0.01499 0.00439 -0.01000 1.96553 A34 1.90518 -0.00062 0.00761 0.00085 0.00483 1.91001 A35 2.07103 0.00041 0.00685 -0.00230 0.00530 2.07634 A36 1.89323 0.00082 0.00501 0.00234 0.00895 1.90218 A37 1.86779 -0.00027 -0.01943 -0.00942 -0.03092 1.83687 A38 2.14016 0.00067 0.00703 0.00564 0.01338 2.15354 A39 2.21068 -0.00028 0.01652 0.00936 0.02709 2.23778 D1 -0.31390 0.00250 -0.05249 0.02432 -0.02778 -0.34169 D2 1.72701 0.00261 -0.06226 0.03081 -0.03146 1.69555 D3 -2.47142 0.00207 -0.05806 0.03636 -0.02151 -2.49293 D4 1.73309 0.00116 -0.08101 0.03519 -0.04561 1.68748 D5 -2.50918 0.00126 -0.09077 0.04168 -0.04929 -2.55847 D6 -0.42443 0.00073 -0.08657 0.04723 -0.03934 -0.46377 D7 -2.45956 0.00099 -0.07988 0.02890 -0.05060 -2.51016 D8 -0.41864 0.00109 -0.08965 0.03540 -0.05428 -0.47292 D9 1.66611 0.00056 -0.08544 0.04094 -0.04433 1.62178 D10 -1.07125 -0.00099 0.06210 -0.01323 0.04897 -1.02228 D11 1.31254 0.00004 0.04304 -0.02229 0.02030 1.33284 D12 -3.12269 -0.00072 0.09076 -0.02545 0.06557 -3.05711 D13 -0.73890 0.00031 0.07170 -0.03450 0.03690 -0.70199 D14 1.05506 -0.00082 0.07405 -0.02414 0.04993 1.10499 D15 -2.84434 0.00021 0.05499 -0.03320 0.02126 -2.82308 D16 1.23552 0.00033 0.03172 -0.00503 0.02663 1.26216 D17 -0.75787 -0.00348 0.01091 -0.03560 -0.02313 -0.78100 D18 -3.11405 0.00540 0.07241 0.04115 0.11100 -3.00304 D19 -0.82677 -0.00002 0.03480 -0.00403 0.03111 -0.79566 D20 -2.82016 -0.00383 0.01400 -0.03460 -0.01865 -2.83881 D21 1.10685 0.00504 0.07549 0.04215 0.11548 1.22233 D22 -2.93164 0.00028 0.02764 -0.00487 0.02291 -2.90872 D23 1.35815 -0.00353 0.00683 -0.03544 -0.02685 1.33130 D24 -0.99802 0.00534 0.06832 0.04131 0.10728 -0.89074 D25 -1.02580 -0.00046 0.03130 -0.00504 0.02659 -0.99921 D26 3.09660 0.00082 0.03426 0.02293 0.05765 -3.12893 D27 1.05144 0.00064 0.03916 0.01946 0.05898 1.11042 D28 1.06571 -0.00189 0.01692 -0.00498 0.01090 1.07662 D29 -1.09507 -0.00061 0.01988 0.02299 0.04197 -1.05310 D30 -3.14023 -0.00080 0.02478 0.01952 0.04330 -3.09693 D31 3.13168 -0.00046 0.04930 -0.01845 0.03077 -3.12074 D32 0.97090 0.00082 0.05226 0.00952 0.06183 1.03273 D33 -1.07427 0.00063 0.05716 0.00605 0.06316 -1.01110 D34 1.11930 0.00393 0.05097 0.04350 0.09206 1.21136 D35 -2.37832 0.00415 0.06466 0.05983 0.12276 -2.25556 D36 -0.84637 0.00124 0.03462 0.02239 0.05675 -0.78962 D37 1.93920 0.00146 0.04831 0.03872 0.08745 2.02665 D38 -2.77574 -0.00479 -0.02429 -0.01661 -0.04144 -2.81718 D39 0.00983 -0.00457 -0.01060 -0.00028 -0.01075 -0.00091 D40 -0.12317 0.00031 -0.02585 -0.00469 -0.03128 -0.15444 D41 -2.14430 -0.00029 -0.01661 -0.02312 -0.04000 -2.18430 D42 2.02665 -0.00027 -0.01133 -0.02155 -0.03314 1.99351 D43 2.05849 -0.00110 -0.02016 -0.04164 -0.06230 1.99618 D44 0.03735 -0.00170 -0.01092 -0.06008 -0.07103 -0.03368 D45 -2.07488 -0.00168 -0.00564 -0.05850 -0.06417 -2.13905 D46 -2.17147 -0.00090 -0.02770 -0.03312 -0.06122 -2.23270 D47 2.09057 -0.00151 -0.01846 -0.05156 -0.06994 2.02063 D48 -0.02166 -0.00148 -0.01318 -0.04998 -0.06309 -0.08474 D49 1.25480 -0.00049 0.00415 0.00148 0.00482 1.25962 D50 -1.14486 -0.00007 0.02662 0.00974 0.03718 -1.10768 D51 -3.04256 -0.00028 0.00140 0.01187 0.01225 -3.03031 D52 0.84096 0.00013 0.02386 0.02013 0.04461 0.88558 D53 -0.82367 -0.00046 -0.01461 0.00650 -0.00889 -0.83256 D54 3.05986 -0.00005 0.00786 0.01476 0.02346 3.08332 D55 -0.96525 0.00005 0.02492 0.02833 0.05376 -0.91149 D56 3.13795 -0.00086 0.00603 0.02614 0.03233 -3.11291 D57 1.44496 -0.00026 0.02394 0.00966 0.03503 1.47999 D58 -0.73503 -0.00117 0.00504 0.00747 0.01360 -0.72143 D59 -0.22507 -0.00152 -0.06396 -0.03183 -0.09549 -0.32056 D60 -2.99199 -0.00200 -0.07531 -0.04779 -0.12361 -3.11559 D61 2.05518 -0.00084 -0.04621 -0.03243 -0.07812 1.97706 D62 -0.71174 -0.00132 -0.05756 -0.04838 -0.10623 -0.81798 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.304381 0.001800 NO RMS Displacement 0.047852 0.001200 NO Predicted change in Energy=-2.743559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123281 -0.157972 -0.038356 2 6 0 0.111759 0.395350 1.423112 3 6 0 1.386161 -0.282165 1.922635 4 6 0 2.548300 0.406420 1.109597 5 6 0 2.349681 0.266590 -0.479455 6 6 0 1.201769 -0.689146 -0.465742 7 6 0 1.530092 -1.901311 0.091652 8 6 0 1.384520 -1.820426 1.589134 9 8 0 1.608276 -2.677447 2.407992 10 1 0 2.495765 -2.348339 -0.147357 11 1 0 3.243771 -0.184978 -0.910000 12 1 0 2.175316 1.230776 -0.959723 13 1 0 3.515744 -0.015340 1.380888 14 1 0 2.555219 1.461780 1.395082 15 1 0 1.612395 -0.107059 2.975681 16 1 0 0.285991 1.470565 1.391698 17 1 0 -0.759968 0.198820 2.044090 18 1 0 -0.830932 -0.981852 0.002652 19 1 0 -0.531654 0.617514 -0.687081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580284 0.000000 3 C 2.477766 1.527302 0.000000 4 C 2.962039 2.456654 1.576625 0.000000 5 C 2.547619 2.940177 2.645664 1.607510 0.000000 6 C 1.490155 2.435575 2.429811 2.344163 1.493761 7 C 2.406195 3.009835 2.448438 2.720033 2.386982 8 C 2.772353 2.560692 1.573998 2.557964 3.092932 9 O 3.915440 3.556914 2.454034 3.475588 4.189796 10 H 3.415990 3.959506 3.128124 3.028430 2.639978 11 H 3.478150 3.948379 3.388802 2.216349 1.090266 12 H 2.839205 3.260998 3.349589 2.258487 1.091199 13 H 3.908592 3.428930 2.213551 1.089691 2.213608 14 H 3.442775 2.666188 2.164799 1.093314 2.232625 15 H 3.478445 2.216933 1.091215 2.149849 3.552629 16 H 2.205604 1.089693 2.136429 2.515954 3.034730 17 H 2.206638 1.088184 2.202718 3.443982 4.005345 18 H 1.086845 2.191588 3.015195 3.817308 3.450701 19 H 1.090409 2.217263 3.361258 3.571936 2.910042 6 7 8 9 10 6 C 0.000000 7 C 1.373982 0.000000 8 C 2.352808 1.506714 0.000000 9 O 3.518088 2.444163 1.206268 0.000000 10 H 2.128078 1.090635 2.128135 2.725024 0.000000 11 H 2.149726 2.624081 3.518120 4.460529 2.412730 12 H 2.208599 3.366255 4.053623 5.190111 3.684113 13 H 3.036204 3.026851 2.800681 3.432228 2.969642 14 H 3.149758 3.749693 3.490139 4.365306 4.110920 15 H 3.514375 3.397608 2.215866 2.632334 3.944242 16 H 2.992171 3.821969 3.475106 4.470716 4.672881 17 H 3.306985 3.669732 2.980464 3.743517 4.678702 18 H 2.106406 2.535303 2.851028 3.822361 3.599542 19 H 2.181996 3.346894 3.846613 5.001555 4.272335 11 12 13 14 15 11 H 0.000000 12 H 1.774381 0.000000 13 H 2.313204 2.971197 0.000000 14 H 2.915359 2.396413 1.762014 0.000000 15 H 4.214970 4.194531 2.484857 2.418361 0.000000 16 H 4.097206 3.025926 3.555183 2.269248 2.599470 17 H 4.990378 4.324779 4.332137 3.606487 2.567008 18 H 4.251018 3.854792 4.661252 4.401843 3.946392 19 H 3.866202 2.788926 4.588946 3.817980 4.305552 16 17 18 19 16 H 0.000000 17 H 1.771153 0.000000 18 H 3.031719 2.359341 0.000000 19 H 2.391143 2.772495 1.767279 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.068413 1.042420 0.990418 2 6 0 -0.573169 1.559480 -0.418370 3 6 0 0.377613 0.485513 -0.943022 4 6 0 -0.560289 -0.719380 -1.335855 5 6 0 -1.453795 -1.227588 -0.099951 6 6 0 -0.801773 -0.423624 0.977004 7 6 0 0.517951 -0.758722 1.161029 8 6 0 1.370169 0.002689 0.179112 9 8 0 2.565780 -0.052518 0.028950 10 1 0 0.803906 -1.810945 1.137775 11 1 0 -1.289359 -2.296194 0.040487 12 1 0 -2.518721 -1.052866 -0.261566 13 1 0 0.022419 -1.558046 -1.716011 14 1 0 -1.205612 -0.369986 -2.146298 15 1 0 0.913827 0.757326 -1.853704 16 1 0 -1.415575 1.635487 -1.105397 17 1 0 -0.112252 2.540104 -0.317998 18 1 0 -0.463283 1.498393 1.769609 19 1 0 -2.111349 1.312141 1.159312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5674695 1.7035804 1.6336514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.5857335048 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.44D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998261 0.046911 -0.012855 0.033314 Ang= 6.76 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) = -386.104653858 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0043 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 -0.002157710 0.005402574 0.005187306 2 6 -0.000564572 -0.006578154 -0.002318842 3 6 0.012423475 0.007615758 -0.002077243 4 6 -0.001635244 0.002499725 -0.000324816 5 6 0.001630311 0.000605933 -0.002296956 6 6 0.004306841 -0.012912003 0.003331576 7 6 -0.002411675 0.003503076 -0.000752940 8 6 -0.000016336 0.002351535 0.001293702 9 8 -0.002187784 0.000000777 -0.001017622 10 1 -0.000013598 0.000476210 -0.000959903 11 1 0.000483183 0.001448211 -0.000062101 12 1 -0.001806920 0.000281617 0.000021926 13 1 0.000436602 -0.001666458 0.000484010 14 1 0.001172450 0.000382709 -0.001028463 15 1 -0.006296157 -0.005127571 0.001650625 16 1 -0.002449364 0.001057595 -0.000190983 17 1 -0.000326394 -0.000446484 0.001608636 18 1 -0.002047243 0.000621232 -0.001577735 19 1 0.001460132 0.000483719 -0.000970178 ------------------------------------------------------------------- Cartesian Forces: Max 0.012912003 RMS 0.003437264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005502893 RMS 0.001283090 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.47D-03 DEPred=-2.74D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 5.0454D+00 1.4280D+00 Trust test= 1.26D+00 RLast= 4.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00747 0.01107 0.02501 0.02559 Eigenvalues --- 0.02810 0.03190 0.03385 0.03572 0.04459 Eigenvalues --- 0.04969 0.05184 0.05379 0.05591 0.06098 Eigenvalues --- 0.06337 0.06823 0.07154 0.07251 0.07529 Eigenvalues --- 0.08166 0.08471 0.09228 0.09407 0.10125 Eigenvalues --- 0.10873 0.12945 0.15088 0.17434 0.18399 Eigenvalues --- 0.22918 0.23551 0.24082 0.25014 0.25783 Eigenvalues --- 0.28081 0.28873 0.30116 0.31156 0.31465 Eigenvalues --- 0.31578 0.31886 0.32002 0.32012 0.32035 Eigenvalues --- 0.32770 0.33236 0.37263 0.47838 0.59018 Eigenvalues --- 1.01479 RFO step: Lambda=-2.38237123D-03 EMin= 4.20642270D-03 Quartic linear search produced a step of 0.52119. Iteration 1 RMS(Cart)= 0.03558104 RMS(Int)= 0.00143397 Iteration 2 RMS(Cart)= 0.00129123 RMS(Int)= 0.00096179 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00096179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98630 -0.00334 0.00195 -0.00259 -0.00068 2.98562 R2 2.81599 0.00390 0.00223 0.01060 0.01290 2.82889 R3 2.05384 0.00080 0.00116 0.00108 0.00224 2.05608 R4 2.06057 0.00037 -0.00006 -0.00041 -0.00047 2.06010 R5 2.88618 0.00046 -0.00002 0.00886 0.00886 2.89504 R6 2.05922 0.00066 0.00292 -0.00048 0.00244 2.06166 R7 2.05637 0.00126 0.00123 0.00085 0.00209 2.05846 R8 2.97939 0.00127 -0.02396 0.00633 -0.01789 2.96150 R9 2.97443 -0.00138 0.00845 0.00548 0.01408 2.98850 R10 2.06210 -0.00054 0.00138 0.00075 0.00213 2.06423 R11 3.03775 0.00104 -0.00517 0.00974 0.00457 3.04232 R12 2.05922 0.00115 0.00238 0.00088 0.00326 2.06248 R13 2.06606 0.00011 0.00374 -0.00247 0.00127 2.06733 R14 2.82280 0.00215 0.00724 0.00401 0.01154 2.83434 R15 2.06030 -0.00018 0.00091 -0.00114 -0.00023 2.06008 R16 2.06207 0.00053 0.00134 -0.00023 0.00110 2.06317 R17 2.59645 -0.00550 0.00191 -0.00379 -0.00207 2.59438 R18 2.84728 -0.00008 0.00599 0.00278 0.00873 2.85601 R19 2.06100 0.00000 0.00250 -0.00035 0.00214 2.06314 R20 2.27952 -0.00110 -0.00270 -0.00148 -0.00418 2.27533 A1 1.83154 0.00031 -0.00574 0.00901 0.00212 1.83366 A2 1.90431 0.00017 -0.00319 0.00736 0.00437 1.90868 A3 1.93574 0.00067 -0.00328 -0.00103 -0.00394 1.93180 A4 1.89608 -0.00087 -0.00405 0.00749 0.00356 1.89964 A5 1.99972 0.00012 0.01435 -0.01596 -0.00117 1.99855 A6 1.89411 -0.00040 0.00120 -0.00532 -0.00429 1.88982 A7 1.84549 0.00071 -0.00096 0.01140 0.00942 1.85491 A8 1.92049 -0.00014 -0.00131 -0.01059 -0.01183 1.90866 A9 1.92342 -0.00032 0.00003 0.00850 0.00909 1.93251 A10 1.88991 -0.00023 -0.00062 0.00736 0.00696 1.89686 A11 1.98415 0.00037 -0.00221 -0.01099 -0.01284 1.97130 A12 1.89942 -0.00037 0.00484 -0.00566 -0.00096 1.89846 A13 1.82621 0.00089 0.01306 0.01754 0.03135 1.85756 A14 1.94267 -0.00230 -0.02268 -0.02598 -0.05102 1.89165 A15 2.00141 -0.00105 -0.02220 -0.01352 -0.04028 1.96113 A16 1.89477 0.00111 0.02463 0.00363 0.02909 1.92386 A17 1.84912 0.00267 0.03825 0.02169 0.06121 1.91033 A18 1.94068 -0.00077 -0.01713 0.00147 -0.02226 1.91843 A19 1.96135 -0.00079 -0.00676 0.00596 -0.00172 1.95962 A20 1.93584 0.00020 -0.00586 -0.00859 -0.01436 1.92148 A21 1.86669 0.00066 0.00955 0.00822 0.01794 1.88463 A22 1.89878 -0.00017 -0.00521 -0.00149 -0.00686 1.89192 A23 1.92077 0.00013 0.01184 -0.00880 0.00329 1.92406 A24 1.87862 0.00002 -0.00268 0.00469 0.00207 1.88068 A25 1.71280 -0.00012 0.00742 -0.00481 0.00234 1.71514 A26 1.90188 -0.00011 -0.00014 0.00192 0.00159 1.90347 A27 1.95839 0.00016 0.00407 -0.00369 0.00049 1.95887 A28 1.94854 0.00026 0.00114 0.02207 0.02315 1.97169 A29 2.03375 -0.00024 -0.00599 -0.01661 -0.02251 2.01124 A30 1.89991 0.00005 -0.00485 0.00154 -0.00326 1.89665 A31 2.04642 -0.00172 0.00485 -0.02175 -0.01647 2.02995 A32 1.99391 -0.00029 -0.01011 0.01479 0.00363 1.99754 A33 1.96553 0.00219 -0.00521 0.01335 0.00839 1.97392 A34 1.91001 -0.00022 0.00252 0.00148 0.00248 1.91249 A35 2.07634 -0.00025 0.00276 -0.00227 0.00098 2.07732 A36 1.90218 0.00065 0.00467 -0.00081 0.00453 1.90671 A37 1.83687 0.00072 -0.01612 0.00417 -0.01312 1.82375 A38 2.15354 0.00029 0.00697 0.00216 0.00866 2.16220 A39 2.23778 -0.00068 0.01412 0.00789 0.02194 2.25971 D1 -0.34169 0.00222 -0.01448 0.07896 0.06479 -0.27690 D2 1.69555 0.00227 -0.01640 0.08859 0.07216 1.76772 D3 -2.49293 0.00152 -0.01121 0.08024 0.06914 -2.42379 D4 1.68748 0.00146 -0.02377 0.09574 0.07210 1.75958 D5 -2.55847 0.00150 -0.02569 0.10538 0.07947 -2.47899 D6 -0.46377 0.00076 -0.02050 0.09702 0.07645 -0.38731 D7 -2.51016 0.00148 -0.02637 0.09321 0.06715 -2.44301 D8 -0.47292 0.00153 -0.02829 0.10285 0.07452 -0.39840 D9 1.62178 0.00078 -0.02310 0.09449 0.07150 1.69328 D10 -1.02228 -0.00171 0.02552 -0.06653 -0.04095 -1.06323 D11 1.33284 -0.00052 0.01058 -0.05266 -0.04211 1.29073 D12 -3.05711 -0.00167 0.03418 -0.08313 -0.04878 -3.10589 D13 -0.70199 -0.00047 0.01923 -0.06925 -0.04994 -0.75193 D14 1.10499 -0.00059 0.02602 -0.07103 -0.04509 1.05989 D15 -2.82308 0.00061 0.01108 -0.05716 -0.04625 -2.86933 D16 1.26216 -0.00041 0.01388 -0.06043 -0.04675 1.21541 D17 -0.78100 -0.00109 -0.01205 -0.06194 -0.07264 -0.85364 D18 -3.00304 0.00286 0.05785 -0.02988 0.02598 -2.97707 D19 -0.79566 -0.00051 0.01621 -0.05771 -0.04140 -0.83706 D20 -2.83881 -0.00119 -0.00972 -0.05922 -0.06729 -2.90610 D21 1.22233 0.00276 0.06019 -0.02716 0.03132 1.25365 D22 -2.90872 -0.00011 0.01194 -0.04861 -0.03675 -2.94547 D23 1.33130 -0.00079 -0.01399 -0.05012 -0.06263 1.26867 D24 -0.89074 0.00316 0.05592 -0.01806 0.03598 -0.85476 D25 -0.99921 -0.00003 0.01386 0.00468 0.01878 -0.98043 D26 -3.12893 0.00060 0.03005 0.00862 0.03896 -3.08998 D27 1.11042 0.00009 0.03074 0.00281 0.03388 1.14429 D28 1.07662 -0.00169 0.00568 -0.01446 -0.00928 1.06734 D29 -1.05310 -0.00106 0.02187 -0.01052 0.01089 -1.04221 D30 -3.09693 -0.00157 0.02257 -0.01632 0.00581 -3.09112 D31 -3.12074 -0.00056 0.01604 0.00103 0.01694 -3.10380 D32 1.03273 0.00008 0.03223 0.00497 0.03711 1.06984 D33 -1.01110 -0.00044 0.03292 -0.00084 0.03203 -0.97907 D34 1.21136 0.00106 0.04798 0.01332 0.05946 1.27082 D35 -2.25556 0.00188 0.06398 0.05546 0.11761 -2.13795 D36 -0.78962 0.00060 0.02958 0.00431 0.03390 -0.75572 D37 2.02665 0.00143 0.04558 0.04644 0.09206 2.11870 D38 -2.81718 -0.00286 -0.02160 -0.02497 -0.04575 -2.86292 D39 -0.00091 -0.00204 -0.00560 0.01716 0.01241 0.01150 D40 -0.15444 -0.00045 -0.01630 0.00655 -0.00990 -0.16434 D41 -2.18430 -0.00065 -0.02085 -0.01634 -0.03722 -2.22153 D42 1.99351 -0.00073 -0.01727 -0.01720 -0.03452 1.95899 D43 1.99618 -0.00085 -0.03247 -0.00145 -0.03405 1.96214 D44 -0.03368 -0.00104 -0.03702 -0.02433 -0.06137 -0.09505 D45 -2.13905 -0.00113 -0.03345 -0.02520 -0.05866 -2.19771 D46 -2.23270 -0.00085 -0.03191 -0.00173 -0.03371 -2.26641 D47 2.02063 -0.00105 -0.03645 -0.02462 -0.06104 1.95959 D48 -0.08474 -0.00113 -0.03288 -0.02548 -0.05833 -0.14307 D49 1.25962 0.00020 0.00251 0.01124 0.01349 1.27311 D50 -1.10768 0.00005 0.01938 -0.00338 0.01649 -1.09120 D51 -3.03031 0.00011 0.00639 0.01839 0.02450 -3.00581 D52 0.88558 -0.00004 0.02325 0.00377 0.02750 0.91307 D53 -0.83256 0.00020 -0.00464 0.02635 0.02136 -0.81120 D54 3.08332 0.00005 0.01223 0.01173 0.02436 3.10768 D55 -0.91149 0.00012 0.02802 -0.00430 0.02395 -0.88753 D56 -3.11291 -0.00038 0.01685 -0.00264 0.01431 -3.09859 D57 1.47999 -0.00044 0.01826 -0.00702 0.01169 1.49168 D58 -0.72143 -0.00094 0.00709 -0.00536 0.00205 -0.71938 D59 -0.32056 -0.00019 -0.04977 0.00966 -0.04003 -0.36059 D60 -3.11559 -0.00133 -0.06442 -0.03371 -0.09871 3.06888 D61 1.97706 -0.00018 -0.04071 0.00720 -0.03324 1.94382 D62 -0.81798 -0.00132 -0.05537 -0.03618 -0.09192 -0.90989 Item Value Threshold Converged? Maximum Force 0.005503 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.206231 0.001800 NO RMS Displacement 0.035774 0.001200 NO Predicted change in Energy=-1.927162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114605 -0.153631 -0.040492 2 6 0 0.111853 0.367301 1.433788 3 6 0 1.422892 -0.262388 1.915100 4 6 0 2.569993 0.419212 1.093173 5 6 0 2.353995 0.270561 -0.495258 6 6 0 1.211634 -0.700959 -0.467671 7 6 0 1.541384 -1.903874 0.105989 8 6 0 1.374929 -1.812460 1.605344 9 8 0 1.499144 -2.668545 2.442863 10 1 0 2.510855 -2.351279 -0.121862 11 1 0 3.257341 -0.147489 -0.939798 12 1 0 2.139444 1.227838 -0.974399 13 1 0 3.532423 -0.025080 1.353027 14 1 0 2.603998 1.476197 1.373231 15 1 0 1.594391 -0.101192 2.981784 16 1 0 0.229440 1.451844 1.420049 17 1 0 -0.738023 0.114815 2.066647 18 1 0 -0.841655 -0.963003 -0.029345 19 1 0 -0.500507 0.643910 -0.675672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579923 0.000000 3 C 2.489994 1.531990 0.000000 4 C 2.969918 2.482169 1.567158 0.000000 5 C 2.545729 2.959354 2.638335 1.609927 0.000000 6 C 1.496984 2.442590 2.431990 2.352904 1.499867 7 C 2.413940 2.994136 2.445691 2.725674 2.397916 8 C 2.771137 2.525104 1.581447 2.582801 3.116099 9 O 3.885361 3.487000 2.464537 3.535905 4.242837 10 H 3.424809 3.945369 3.113895 3.025794 2.652936 11 H 3.489815 3.974043 3.395416 2.219588 1.090145 12 H 2.803814 3.263589 3.329178 2.261438 1.091782 13 H 3.906307 3.443949 2.195987 1.091417 2.211843 14 H 3.470699 2.728388 2.170555 1.093986 2.237702 15 H 3.472401 2.194013 1.092341 2.188486 3.578410 16 H 2.197521 1.090985 2.146624 2.579023 3.094764 17 H 2.213763 1.089288 2.198818 3.461687 4.018480 18 H 1.088030 2.195370 3.065926 3.848364 3.457012 19 H 1.090158 2.213892 3.351557 3.550671 2.884461 6 7 8 9 10 6 C 0.000000 7 C 1.372889 0.000000 8 C 2.357857 1.511334 0.000000 9 O 3.524949 2.459164 1.204055 0.000000 10 H 2.128641 1.091769 2.136327 2.775253 0.000000 11 H 2.171210 2.668908 3.576780 4.570490 2.466364 12 H 2.199514 3.366383 4.059923 5.222017 3.697951 13 H 3.026188 3.008190 2.813036 3.508543 2.937703 14 H 3.172949 3.762968 3.518487 4.420826 4.110176 15 H 3.522068 3.394506 2.207077 2.625036 3.941499 16 H 3.027004 3.835205 3.464414 4.431242 4.695326 17 H 3.299912 3.621462 2.896853 3.590759 4.628866 18 H 2.115843 2.565624 2.882192 3.807890 3.629764 19 H 2.187090 3.357307 3.841099 4.969529 4.283241 11 12 13 14 15 11 H 0.000000 12 H 1.772686 0.000000 13 H 2.312509 2.987826 0.000000 14 H 2.900572 2.406005 1.765280 0.000000 15 H 4.259853 4.208894 2.532708 2.468786 0.000000 16 H 4.158717 3.071103 3.618769 2.375144 2.591143 17 H 5.007040 4.332043 4.331920 3.674682 2.514813 18 H 4.277354 3.818359 4.682223 4.448532 3.967863 19 H 3.849350 2.720211 4.563735 3.811647 4.280274 16 17 18 19 16 H 0.000000 17 H 1.772489 0.000000 18 H 3.013217 2.359156 0.000000 19 H 2.361700 2.802974 1.765301 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991423 1.136193 0.952550 2 6 0 -0.440785 1.568561 -0.463787 3 6 0 0.382019 0.385631 -0.984039 4 6 0 -0.640425 -0.756777 -1.308838 5 6 0 -1.549601 -1.141855 -0.037233 6 6 0 -0.813732 -0.349383 1.002039 7 6 0 0.484701 -0.760969 1.173776 8 6 0 1.371597 -0.075228 0.160216 9 8 0 2.568159 -0.121765 0.034432 10 1 0 0.704994 -1.830266 1.179715 11 1 0 -1.492287 -2.217780 0.128649 12 1 0 -2.596253 -0.865311 -0.178767 13 1 0 -0.110099 -1.652449 -1.637039 14 1 0 -1.271060 -0.420199 -2.136980 15 1 0 0.946104 0.636089 -1.885310 16 1 0 -1.278880 1.736380 -1.141786 17 1 0 0.138325 2.488033 -0.387952 18 1 0 -0.380612 1.589253 1.730660 19 1 0 -2.019610 1.473333 1.085264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5659815 1.6940042 1.6267196 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 453.7977271476 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.56D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 0.019708 -0.003835 0.028633 Ang= 4.01 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) = -386.106945767 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.001143276 0.002002398 0.004030790 2 6 0.002075850 -0.003352401 -0.003378224 3 6 0.001508699 0.002091718 0.001816953 4 6 -0.000663403 0.000531206 -0.000197428 5 6 -0.001222698 0.000778621 -0.001780124 6 6 0.004828957 -0.009804991 0.004176444 7 6 -0.002316810 0.004318337 0.000398292 8 6 0.000221183 0.003956617 -0.001055197 9 8 -0.000817346 0.000092943 -0.001130004 10 1 -0.000301076 0.000957942 -0.000741592 11 1 -0.000214593 0.000183331 0.000064057 12 1 -0.000808568 0.000309356 0.000503763 13 1 0.000096580 -0.000117587 0.000263770 14 1 0.000260336 -0.000172551 -0.001053489 15 1 -0.000907775 -0.003162063 -0.000582684 16 1 -0.001584113 0.000320303 0.000508659 17 1 0.000264766 -0.000106151 0.000914995 18 1 -0.001099751 0.000875225 -0.001412448 19 1 0.001823039 0.000297746 -0.001346532 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804991 RMS 0.002186262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006535367 RMS 0.000962184 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -2.29D-03 DEPred=-1.93D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D+00 1.2551D+00 Trust test= 1.19D+00 RLast= 4.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00667 0.01123 0.02270 0.02573 Eigenvalues --- 0.02850 0.03118 0.03390 0.03480 0.04460 Eigenvalues --- 0.04954 0.05207 0.05264 0.05655 0.06053 Eigenvalues --- 0.06363 0.06850 0.07182 0.07316 0.07597 Eigenvalues --- 0.08161 0.08453 0.09165 0.09402 0.09875 Eigenvalues --- 0.10915 0.13202 0.14612 0.17156 0.18389 Eigenvalues --- 0.23160 0.23798 0.24037 0.25030 0.25553 Eigenvalues --- 0.28050 0.28727 0.30132 0.31148 0.31460 Eigenvalues --- 0.31579 0.31881 0.31993 0.32013 0.32041 Eigenvalues --- 0.32778 0.33158 0.37054 0.47887 0.59252 Eigenvalues --- 1.01425 RFO step: Lambda=-1.02074195D-03 EMin= 3.97535110D-03 Quartic linear search produced a step of 0.53340. Iteration 1 RMS(Cart)= 0.03328025 RMS(Int)= 0.00095374 Iteration 2 RMS(Cart)= 0.00092449 RMS(Int)= 0.00049587 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00049587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98562 -0.00229 -0.00036 -0.00057 -0.00104 2.98459 R2 2.82889 0.00065 0.00688 0.00476 0.01162 2.84051 R3 2.05608 0.00007 0.00119 0.00056 0.00176 2.05784 R4 2.06010 0.00036 -0.00025 0.00219 0.00194 2.06204 R5 2.89504 -0.00132 0.00473 -0.00574 -0.00102 2.89402 R6 2.06166 0.00014 0.00130 0.00215 0.00345 2.06511 R7 2.05846 0.00035 0.00111 0.00222 0.00333 2.06179 R8 2.96150 0.00025 -0.00954 0.00388 -0.00573 2.95577 R9 2.98850 -0.00314 0.00751 -0.01710 -0.00960 2.97890 R10 2.06423 -0.00118 0.00114 -0.00166 -0.00052 2.06370 R11 3.04232 -0.00023 0.00244 0.00333 0.00592 3.04824 R12 2.06248 0.00020 0.00174 0.00122 0.00296 2.06544 R13 2.06733 -0.00043 0.00068 0.00071 0.00138 2.06872 R14 2.83434 -0.00075 0.00615 -0.00387 0.00246 2.83679 R15 2.06008 -0.00027 -0.00012 0.00016 0.00004 2.06012 R16 2.06317 0.00021 0.00059 0.00128 0.00186 2.06503 R17 2.59438 -0.00654 -0.00110 -0.01292 -0.01408 2.58030 R18 2.85601 -0.00151 0.00466 -0.00626 -0.00168 2.85433 R19 2.06314 -0.00051 0.00114 0.00191 0.00305 2.06619 R20 2.27533 -0.00094 -0.00223 0.00018 -0.00205 2.27329 A1 1.83366 0.00018 0.00113 0.00255 0.00213 1.83578 A2 1.90868 0.00011 0.00233 0.01306 0.01568 1.92436 A3 1.93180 0.00115 -0.00210 0.00079 -0.00105 1.93074 A4 1.89964 -0.00026 0.00190 0.01091 0.01299 1.91264 A5 1.99855 -0.00090 -0.00062 -0.02475 -0.02487 1.97368 A6 1.88982 -0.00025 -0.00229 -0.00077 -0.00321 1.88661 A7 1.85491 0.00021 0.00502 0.00242 0.00616 1.86107 A8 1.90866 0.00046 -0.00631 0.00394 -0.00222 1.90644 A9 1.93251 -0.00019 0.00485 0.00416 0.00962 1.94213 A10 1.89686 -0.00024 0.00371 0.00370 0.00769 1.90455 A11 1.97130 0.00018 -0.00685 -0.00754 -0.01397 1.95733 A12 1.89846 -0.00040 -0.00051 -0.00612 -0.00682 1.89164 A13 1.85756 -0.00039 0.01672 -0.00102 0.01570 1.87326 A14 1.89165 -0.00074 -0.02721 -0.00236 -0.03049 1.86117 A15 1.96113 0.00041 -0.02149 0.01494 -0.00879 1.95234 A16 1.92386 0.00020 0.01552 0.00153 0.01761 1.94147 A17 1.91033 0.00092 0.03265 -0.00363 0.02966 1.93999 A18 1.91843 -0.00041 -0.01187 -0.00916 -0.02388 1.89455 A19 1.95962 -0.00053 -0.00092 -0.00070 -0.00219 1.95743 A20 1.92148 0.00046 -0.00766 0.00199 -0.00553 1.91595 A21 1.88463 0.00031 0.00957 0.00169 0.01141 1.89604 A22 1.89192 -0.00033 -0.00366 0.00446 0.00094 1.89286 A23 1.92406 0.00018 0.00176 -0.00823 -0.00643 1.91763 A24 1.88068 -0.00005 0.00110 0.00078 0.00186 1.88254 A25 1.71514 -0.00012 0.00125 -0.00213 -0.00115 1.71400 A26 1.90347 -0.00025 0.00085 0.00274 0.00367 1.90714 A27 1.95887 0.00011 0.00026 -0.00863 -0.00861 1.95026 A28 1.97169 -0.00037 0.01235 0.00348 0.01584 1.98752 A29 2.01124 0.00030 -0.01201 -0.00233 -0.01431 1.99692 A30 1.89665 0.00026 -0.00174 0.00591 0.00426 1.90091 A31 2.02995 -0.00177 -0.00878 -0.02306 -0.03193 1.99803 A32 1.99754 0.00024 0.00193 0.01532 0.01689 2.01443 A33 1.97392 0.00175 0.00448 0.01190 0.01682 1.99073 A34 1.91249 0.00030 0.00132 -0.00440 -0.00357 1.90892 A35 2.07732 -0.00084 0.00052 -0.00857 -0.00785 2.06947 A36 1.90671 0.00055 0.00242 0.00360 0.00628 1.91299 A37 1.82375 0.00068 -0.00700 0.00972 0.00220 1.82595 A38 2.16220 0.00037 0.00462 -0.00482 -0.00051 2.16169 A39 2.25971 -0.00097 0.01170 -0.00948 0.00210 2.26181 D1 -0.27690 0.00092 0.03456 0.03597 0.07072 -0.20618 D2 1.76772 0.00100 0.03849 0.04364 0.08201 1.84973 D3 -2.42379 0.00067 0.03688 0.04117 0.07813 -2.34566 D4 1.75958 0.00077 0.03846 0.05624 0.09479 1.85437 D5 -2.47899 0.00084 0.04239 0.06390 0.10608 -2.37291 D6 -0.38731 0.00052 0.04078 0.06144 0.10219 -0.28512 D7 -2.44301 0.00123 0.03582 0.06399 0.10011 -2.34290 D8 -0.39840 0.00130 0.03975 0.07166 0.11141 -0.28699 D9 1.69328 0.00098 0.03814 0.06919 0.10752 1.80080 D10 -1.06323 -0.00156 -0.02184 -0.03787 -0.05954 -1.12278 D11 1.29073 -0.00051 -0.02246 -0.02746 -0.04988 1.24084 D12 -3.10589 -0.00166 -0.02602 -0.05953 -0.08533 3.09197 D13 -0.75193 -0.00061 -0.02664 -0.04912 -0.07567 -0.82760 D14 1.05989 -0.00053 -0.02405 -0.04987 -0.07391 0.98598 D15 -2.86933 0.00052 -0.02467 -0.03947 -0.06425 -2.93359 D16 1.21541 0.00008 -0.02494 -0.01986 -0.04504 1.17037 D17 -0.85364 0.00044 -0.03874 -0.01988 -0.05807 -0.91170 D18 -2.97707 0.00120 0.01386 -0.01636 -0.00339 -2.98046 D19 -0.83706 -0.00046 -0.02208 -0.02763 -0.04972 -0.88678 D20 -2.90610 -0.00010 -0.03589 -0.02766 -0.06275 -2.96885 D21 1.25365 0.00066 0.01671 -0.02413 -0.00808 1.24557 D22 -2.94547 0.00010 -0.01960 -0.01760 -0.03743 -2.98290 D23 1.26867 0.00046 -0.03341 -0.01762 -0.05046 1.21821 D24 -0.85476 0.00122 0.01919 -0.01410 0.00421 -0.85055 D25 -0.98043 -0.00024 0.01002 -0.00608 0.00434 -0.97610 D26 -3.08998 0.00022 0.02078 -0.01266 0.00842 -3.08156 D27 1.14429 -0.00015 0.01807 -0.01569 0.00266 1.14695 D28 1.06734 -0.00124 -0.00495 -0.00866 -0.01364 1.05369 D29 -1.04221 -0.00078 0.00581 -0.01524 -0.00956 -1.05177 D30 -3.09112 -0.00115 0.00310 -0.01827 -0.01532 -3.10644 D31 -3.10380 -0.00102 0.00903 -0.02137 -0.01232 -3.11612 D32 1.06984 -0.00056 0.01979 -0.02796 -0.00824 1.06160 D33 -0.97907 -0.00093 0.01708 -0.03098 -0.01400 -0.99308 D34 1.27082 -0.00024 0.03171 0.00039 0.03099 1.30181 D35 -2.13795 -0.00014 0.06273 -0.01672 0.04488 -2.09306 D36 -0.75572 0.00054 0.01808 0.00213 0.02033 -0.73539 D37 2.11870 0.00065 0.04910 -0.01499 0.03422 2.15293 D38 -2.86292 -0.00048 -0.02440 0.01156 -0.01225 -2.87518 D39 0.01150 -0.00037 0.00662 -0.00556 0.00164 0.01314 D40 -0.16434 -0.00070 -0.00528 0.00051 -0.00482 -0.16917 D41 -2.22153 -0.00015 -0.01986 -0.00331 -0.02325 -2.24478 D42 1.95899 -0.00037 -0.01841 -0.00706 -0.02554 1.93345 D43 1.96214 -0.00070 -0.01816 0.00564 -0.01254 1.94960 D44 -0.09505 -0.00014 -0.03273 0.00181 -0.03096 -0.12601 D45 -2.19771 -0.00037 -0.03129 -0.00194 -0.03326 -2.23097 D46 -2.26641 -0.00086 -0.01798 0.00453 -0.01339 -2.27980 D47 1.95959 -0.00030 -0.03256 0.00070 -0.03182 1.92777 D48 -0.14307 -0.00053 -0.03111 -0.00305 -0.03411 -0.17719 D49 1.27311 0.00085 0.00720 0.01146 0.01815 1.29126 D50 -1.09120 0.00045 0.00879 -0.00060 0.00820 -1.08300 D51 -3.00581 0.00037 0.01307 0.01469 0.02749 -2.97832 D52 0.91307 -0.00003 0.01467 0.00263 0.01753 0.93060 D53 -0.81120 0.00067 0.01139 0.02404 0.03504 -0.77616 D54 3.10768 0.00027 0.01299 0.01199 0.02508 3.13276 D55 -0.88753 0.00022 0.01278 0.00016 0.01315 -0.87438 D56 -3.09859 -0.00012 0.00764 0.00657 0.01427 -3.08433 D57 1.49168 -0.00033 0.00623 -0.00568 0.00079 1.49247 D58 -0.71938 -0.00067 0.00109 0.00072 0.00191 -0.71748 D59 -0.36059 -0.00000 -0.02135 0.00674 -0.01459 -0.37518 D60 3.06888 -0.00043 -0.05265 0.02390 -0.02903 3.03985 D61 1.94382 -0.00045 -0.01773 -0.00523 -0.02282 1.92100 D62 -0.90989 -0.00088 -0.04903 0.01194 -0.03727 -0.94716 Item Value Threshold Converged? Maximum Force 0.006535 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.152543 0.001800 NO RMS Displacement 0.033388 0.001200 NO Predicted change in Energy=-8.853932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101880 -0.140759 -0.044071 2 6 0 0.110422 0.341514 1.444809 3 6 0 1.441282 -0.254278 1.912985 4 6 0 2.575858 0.427993 1.080078 5 6 0 2.348846 0.260991 -0.508172 6 6 0 1.218626 -0.725835 -0.460444 7 6 0 1.543066 -1.915949 0.125036 8 6 0 1.370481 -1.801795 1.621242 9 8 0 1.462804 -2.648790 2.470485 10 1 0 2.516356 -2.360856 -0.099133 11 1 0 3.258736 -0.131820 -0.962334 12 1 0 2.097961 1.212460 -0.983468 13 1 0 3.541568 -0.013099 1.339791 14 1 0 2.610901 1.490516 1.341278 15 1 0 1.597237 -0.109457 2.984111 16 1 0 0.180045 1.431945 1.463501 17 1 0 -0.722313 0.038940 2.081516 18 1 0 -0.871288 -0.910282 -0.085064 19 1 0 -0.419784 0.690341 -0.675650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579375 0.000000 3 C 2.494856 1.531452 0.000000 4 C 2.959302 2.493768 1.564126 0.000000 5 C 2.526431 2.971727 2.636509 1.613060 0.000000 6 C 1.503135 2.448947 2.430043 2.355123 1.501167 7 C 2.426055 2.981679 2.443005 2.733648 2.406098 8 C 2.774915 2.492519 1.576368 2.591861 3.121969 9 O 3.880908 3.438440 2.458649 3.555097 4.257264 10 H 3.433223 3.933838 3.105169 3.028491 2.658845 11 H 3.483824 3.991274 3.403763 2.225121 1.090167 12 H 2.748266 3.256592 3.312400 2.258760 1.092768 13 H 3.899498 3.451020 2.190416 1.092982 2.216457 14 H 3.455348 2.753783 2.176962 1.094718 2.236263 15 H 3.472444 2.187109 1.092065 2.207236 3.591405 16 H 2.196737 1.092811 2.153161 2.625804 3.156315 17 H 2.221565 1.091052 2.189869 3.468742 4.023408 18 H 1.088961 2.207093 3.125783 3.877028 3.452559 19 H 1.091184 2.213402 3.325193 3.482137 2.806725 6 7 8 9 10 6 C 0.000000 7 C 1.365438 0.000000 8 C 2.348226 1.510446 0.000000 9 O 3.513933 2.458582 1.202971 0.000000 10 H 2.118477 1.093383 2.141324 2.792098 0.000000 11 H 2.183300 2.703519 3.609597 4.620039 2.502968 12 H 2.191751 3.365061 4.049626 5.219432 3.704821 13 H 3.024054 3.015042 2.827060 3.542118 2.938287 14 H 3.177553 3.771408 3.529353 4.441519 4.113002 15 H 3.519691 3.382404 2.184683 2.594243 3.926827 16 H 3.071844 3.854570 3.449506 4.394529 4.720753 17 H 3.288417 3.575101 2.824880 3.485675 4.582928 18 H 2.131354 2.623855 2.954962 3.873141 3.685172 19 H 2.176294 3.359558 3.832949 4.959042 4.273534 11 12 13 14 15 11 H 0.000000 12 H 1.776214 0.000000 13 H 2.322471 2.997254 0.000000 14 H 2.891071 2.396846 1.768332 0.000000 15 H 4.281998 4.211873 2.548233 2.507255 0.000000 16 H 4.219997 3.116766 3.661050 2.434632 2.587781 17 H 5.014274 4.327265 4.328227 3.710168 2.493394 18 H 4.293333 3.758936 4.723182 4.463622 4.019300 19 H 3.780165 2.589672 4.499905 3.727376 4.254633 16 17 18 19 16 H 0.000000 17 H 1.771061 0.000000 18 H 2.998230 2.370081 0.000000 19 H 2.342165 2.849177 1.764835 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980257 1.148512 0.942698 2 6 0 -0.367243 1.578348 -0.447942 3 6 0 0.390218 0.361770 -0.987883 4 6 0 -0.670581 -0.740360 -1.314231 5 6 0 -1.586725 -1.100189 -0.036277 6 6 0 -0.811246 -0.343873 1.003012 7 6 0 0.471195 -0.782222 1.169199 8 6 0 1.366630 -0.106800 0.157542 9 8 0 2.563070 -0.152819 0.041131 10 1 0 0.660358 -1.859111 1.165438 11 1 0 -1.587808 -2.180084 0.113023 12 1 0 -2.616738 -0.759757 -0.167890 13 1 0 -0.166823 -1.651689 -1.646373 14 1 0 -1.301041 -0.386563 -2.136275 15 1 0 0.983776 0.610962 -1.870037 16 1 0 -1.177859 1.829829 -1.136343 17 1 0 0.278432 2.451557 -0.343041 18 1 0 -0.426800 1.611817 1.758094 19 1 0 -2.022002 1.464471 1.017647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5774302 1.6932054 1.6262832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 453.9160984590 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.60D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999925 -0.002051 0.001495 0.011990 Ang= -1.40 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) = -386.107980223 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000036626 0.000259073 0.001394318 2 6 0.000712103 -0.000378665 -0.002238397 3 6 -0.002397819 0.000391363 0.003195066 4 6 -0.000015571 -0.000532020 -0.000568314 5 6 -0.001231680 0.000672019 -0.001042069 6 6 0.001902577 -0.001595974 0.001922906 7 6 -0.000766652 0.001683917 0.000919270 8 6 0.002817777 0.001749088 -0.001945352 9 8 -0.000874707 -0.000963168 0.000172486 10 1 -0.001268459 0.000666310 0.000048558 11 1 -0.000330636 -0.000166709 0.000257126 12 1 0.000186100 -0.000456897 0.000274515 13 1 -0.000524172 0.000678329 -0.000196302 14 1 -0.000117124 -0.000959120 -0.000479422 15 1 0.001077602 -0.000805446 -0.001059043 16 1 -0.000977142 -0.000887858 0.000355446 17 1 0.000664558 0.000168733 -0.000245428 18 1 -0.000006588 0.000793366 -0.000273544 19 1 0.001186458 -0.000316341 -0.000491819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195066 RMS 0.001111218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298335 RMS 0.000540414 Search for a local minimum. Step number 17 out of a maximum of 114 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 16 17 DE= -1.03D-03 DEPred=-8.85D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D+00 1.1724D+00 Trust test= 1.17D+00 RLast= 3.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00293 0.00688 0.01106 0.02293 0.02581 Eigenvalues --- 0.02917 0.03189 0.03382 0.03440 0.04485 Eigenvalues --- 0.04949 0.05178 0.05210 0.05872 0.06033 Eigenvalues --- 0.06411 0.06875 0.07163 0.07371 0.07591 Eigenvalues --- 0.08188 0.08425 0.09093 0.09439 0.09808 Eigenvalues --- 0.10896 0.13141 0.14435 0.17175 0.18489 Eigenvalues --- 0.23210 0.23928 0.24130 0.25128 0.25483 Eigenvalues --- 0.28013 0.28564 0.30171 0.31159 0.31464 Eigenvalues --- 0.31579 0.31881 0.32006 0.32023 0.32040 Eigenvalues --- 0.32755 0.33161 0.37733 0.47849 0.57359 Eigenvalues --- 1.01539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-5.49825821D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75783 -0.75783 Iteration 1 RMS(Cart)= 0.03526357 RMS(Int)= 0.00082658 Iteration 2 RMS(Cart)= 0.00091615 RMS(Int)= 0.00032238 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98459 -0.00141 -0.00078 -0.00143 -0.00218 2.98240 R2 2.84051 -0.00100 0.00881 -0.00815 0.00061 2.84112 R3 2.05784 -0.00055 0.00133 -0.00350 -0.00216 2.05567 R4 2.06204 -0.00030 0.00147 -0.00293 -0.00146 2.06058 R5 2.89402 -0.00033 -0.00077 0.00237 0.00166 2.89569 R6 2.06511 -0.00094 0.00261 -0.00593 -0.00332 2.06179 R7 2.06179 -0.00070 0.00253 -0.00497 -0.00245 2.05934 R8 2.95577 -0.00002 -0.00434 0.01141 0.00708 2.96285 R9 2.97890 -0.00098 -0.00727 0.00721 -0.00012 2.97878 R10 2.06370 -0.00099 -0.00040 -0.00145 -0.00185 2.06186 R11 3.04824 -0.00051 0.00449 0.00157 0.00610 3.05434 R12 2.06544 -0.00078 0.00224 -0.00561 -0.00337 2.06207 R13 2.06872 -0.00105 0.00105 -0.00451 -0.00346 2.06526 R14 2.83679 -0.00145 0.00186 -0.00840 -0.00652 2.83028 R15 2.06012 -0.00032 0.00003 -0.00146 -0.00143 2.05869 R16 2.06503 -0.00056 0.00141 -0.00409 -0.00268 2.06236 R17 2.58030 -0.00230 -0.01067 0.01024 -0.00044 2.57986 R18 2.85433 -0.00153 -0.00127 -0.00141 -0.00275 2.85158 R19 2.06619 -0.00141 0.00231 -0.00583 -0.00352 2.06267 R20 2.27329 0.00073 -0.00155 0.00313 0.00158 2.27486 A1 1.83578 0.00032 0.00161 0.00458 0.00443 1.84021 A2 1.92436 -0.00033 0.01188 -0.00792 0.00424 1.92860 A3 1.93074 0.00072 -0.00080 0.00184 0.00138 1.93212 A4 1.91264 0.00011 0.00985 -0.00012 0.01001 1.92264 A5 1.97368 -0.00085 -0.01885 -0.00216 -0.02044 1.95324 A6 1.88661 0.00003 -0.00243 0.00338 0.00077 1.88738 A7 1.86107 -0.00007 0.00467 0.00072 0.00390 1.86497 A8 1.90644 0.00008 -0.00168 0.00142 0.00005 1.90649 A9 1.94213 0.00006 0.00729 -0.00302 0.00480 1.94693 A10 1.90455 0.00018 0.00583 0.00242 0.00856 1.91312 A11 1.95733 0.00003 -0.01059 -0.00152 -0.01161 1.94572 A12 1.89164 -0.00027 -0.00517 0.00015 -0.00524 1.88640 A13 1.87326 -0.00074 0.01190 -0.00883 0.00271 1.87597 A14 1.86117 0.00027 -0.02310 0.01229 -0.01117 1.85000 A15 1.95234 0.00080 -0.00666 0.01283 0.00576 1.95811 A16 1.94147 -0.00045 0.01335 -0.01134 0.00235 1.94382 A17 1.93999 0.00015 0.02247 -0.02113 0.00149 1.94148 A18 1.89455 -0.00004 -0.01810 0.01716 -0.00155 1.89299 A19 1.95743 0.00031 -0.00166 0.01172 0.00953 1.96696 A20 1.91595 0.00010 -0.00419 -0.00099 -0.00502 1.91093 A21 1.89604 -0.00006 0.00864 -0.00814 0.00066 1.89670 A22 1.89286 -0.00027 0.00072 -0.00163 -0.00061 1.89225 A23 1.91763 -0.00008 -0.00487 -0.00109 -0.00596 1.91167 A24 1.88254 -0.00001 0.00141 -0.00025 0.00107 1.88361 A25 1.71400 -0.00044 -0.00087 -0.00749 -0.00882 1.70518 A26 1.90714 -0.00011 0.00278 -0.00304 0.00013 1.90727 A27 1.95026 0.00031 -0.00653 0.00420 -0.00261 1.94765 A28 1.98752 -0.00004 0.01200 -0.00081 0.01126 1.99879 A29 1.99692 0.00022 -0.01085 0.00615 -0.00465 1.99227 A30 1.90091 0.00002 0.00323 0.00021 0.00343 1.90434 A31 1.99803 -0.00044 -0.02419 0.01079 -0.01374 1.98429 A32 2.01443 -0.00001 0.01280 -0.00078 0.01180 2.02623 A33 1.99073 0.00065 0.01274 -0.00143 0.01171 2.00245 A34 1.90892 0.00081 -0.00270 0.00670 0.00358 1.91251 A35 2.06947 -0.00050 -0.00595 0.00418 -0.00168 2.06779 A36 1.91299 -0.00015 0.00476 -0.00696 -0.00191 1.91108 A37 1.82595 -0.00010 0.00167 0.00294 0.00408 1.83003 A38 2.16169 0.00074 -0.00039 0.00314 0.00260 2.16429 A39 2.26181 -0.00046 0.00159 0.00114 0.00260 2.26441 D1 -0.20618 0.00003 0.05359 0.01467 0.06838 -0.13780 D2 1.84973 0.00025 0.06215 0.01866 0.08071 1.93044 D3 -2.34566 0.00000 0.05921 0.01789 0.07722 -2.26844 D4 1.85437 0.00017 0.07183 0.01312 0.08493 1.93930 D5 -2.37291 0.00039 0.08039 0.01711 0.09727 -2.27564 D6 -0.28512 0.00014 0.07745 0.01634 0.09378 -0.19134 D7 -2.34290 0.00045 0.07587 0.01341 0.08952 -2.25338 D8 -0.28699 0.00067 0.08443 0.01740 0.10185 -0.18514 D9 1.80080 0.00042 0.08148 0.01663 0.09837 1.89917 D10 -1.12278 -0.00086 -0.04512 -0.01733 -0.06229 -1.18507 D11 1.24084 -0.00035 -0.03780 -0.00818 -0.04606 1.19478 D12 3.09197 -0.00070 -0.06466 -0.01050 -0.07491 3.01705 D13 -0.82760 -0.00019 -0.05734 -0.00135 -0.05868 -0.88628 D14 0.98598 -0.00025 -0.05601 -0.01329 -0.06927 0.91671 D15 -2.93359 0.00026 -0.04869 -0.00413 -0.05304 -2.98663 D16 1.17037 -0.00030 -0.03413 -0.01754 -0.05177 1.11860 D17 -0.91170 0.00046 -0.04400 -0.00618 -0.05006 -0.96176 D18 -2.98046 -0.00011 -0.00257 -0.04177 -0.04445 -3.02491 D19 -0.88678 -0.00046 -0.03768 -0.02087 -0.05853 -0.94531 D20 -2.96885 0.00031 -0.04755 -0.00951 -0.05682 -3.02567 D21 1.24557 -0.00026 -0.00612 -0.04511 -0.05121 1.19436 D22 -2.98290 -0.00026 -0.02836 -0.02172 -0.05029 -3.03319 D23 1.21821 0.00051 -0.03824 -0.01036 -0.04858 1.16964 D24 -0.85055 -0.00006 0.00319 -0.04595 -0.04297 -0.89352 D25 -0.97610 0.00008 0.00329 -0.01812 -0.01437 -0.99047 D26 -3.08156 0.00015 0.00638 -0.02310 -0.01641 -3.09797 D27 1.14695 0.00014 0.00201 -0.01748 -0.01524 1.13171 D28 1.05369 -0.00027 -0.01034 -0.01466 -0.02493 1.02877 D29 -1.05177 -0.00020 -0.00725 -0.01965 -0.02697 -1.07874 D30 -3.10644 -0.00021 -0.01161 -0.01403 -0.02579 -3.13224 D31 -3.11612 -0.00052 -0.00934 -0.01511 -0.02425 -3.14038 D32 1.06160 -0.00045 -0.00625 -0.02010 -0.02630 1.03530 D33 -0.99308 -0.00046 -0.01061 -0.01448 -0.02512 -1.01820 D34 1.30181 -0.00095 0.02349 -0.02927 -0.00653 1.29527 D35 -2.09306 -0.00036 0.03401 -0.00268 0.03077 -2.06229 D36 -0.73539 0.00002 0.01541 -0.01989 -0.00448 -0.73987 D37 2.15293 0.00061 0.02594 0.00670 0.03282 2.18575 D38 -2.87518 0.00014 -0.00928 0.00232 -0.00683 -2.88201 D39 0.01314 0.00073 0.00124 0.02892 0.03047 0.04361 D40 -0.16917 -0.00014 -0.00366 0.03173 0.02800 -0.14117 D41 -2.24478 0.00015 -0.01762 0.03731 0.01959 -2.22519 D42 1.93345 -0.00000 -0.01936 0.03638 0.01688 1.95033 D43 1.94960 -0.00000 -0.00950 0.03687 0.02739 1.97699 D44 -0.12601 0.00029 -0.02346 0.04245 0.01898 -0.10703 D45 -2.23097 0.00013 -0.02520 0.04152 0.01627 -2.21470 D46 -2.27980 -0.00022 -0.01015 0.03501 0.02497 -2.25484 D47 1.92777 0.00007 -0.02411 0.04059 0.01656 1.94433 D48 -0.17719 -0.00008 -0.02585 0.03966 0.01385 -0.16334 D49 1.29126 0.00046 0.01376 -0.01745 -0.00436 1.28690 D50 -1.08300 0.00025 0.00621 -0.02667 -0.02061 -1.10362 D51 -2.97832 0.00007 0.02083 -0.02544 -0.00504 -2.98336 D52 0.93060 -0.00014 0.01329 -0.03466 -0.02129 0.90931 D53 -0.77616 0.00026 0.02655 -0.02044 0.00572 -0.77044 D54 3.13276 0.00005 0.01901 -0.02966 -0.01053 3.12223 D55 -0.87438 -0.00007 0.00997 -0.02467 -0.01444 -0.88882 D56 -3.08433 -0.00021 0.01081 -0.02463 -0.01368 -3.09801 D57 1.49247 -0.00004 0.00060 -0.01014 -0.00929 1.48318 D58 -0.71748 -0.00018 0.00145 -0.01010 -0.00853 -0.72601 D59 -0.37518 0.00057 -0.01106 0.03862 0.02771 -0.34747 D60 3.03985 -0.00031 -0.02200 0.00947 -0.01258 3.02726 D61 1.92100 0.00043 -0.01730 0.04395 0.02681 1.94781 D62 -0.94716 -0.00045 -0.02824 0.01481 -0.01348 -0.96064 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.148857 0.001800 NO RMS Displacement 0.035255 0.001200 NO Predicted change in Energy=-3.108167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087636 -0.115977 -0.046085 2 6 0 0.101885 0.317364 1.459597 3 6 0 1.448869 -0.250487 1.919186 4 6 0 2.567654 0.442201 1.066699 5 6 0 2.352793 0.244505 -0.523000 6 6 0 1.221247 -0.734154 -0.452370 7 6 0 1.532038 -1.924938 0.138584 8 6 0 1.386769 -1.799782 1.635342 9 8 0 1.465370 -2.644399 2.489504 10 1 0 2.492110 -2.387829 -0.096808 11 1 0 3.267022 -0.152333 -0.962908 12 1 0 2.099204 1.185554 -1.014088 13 1 0 3.540327 0.028164 1.337254 14 1 0 2.578402 1.508948 1.304060 15 1 0 1.616236 -0.101307 2.986990 16 1 0 0.123758 1.406519 1.520114 17 1 0 -0.716028 -0.039794 2.084918 18 1 0 -0.890083 -0.845081 -0.134572 19 1 0 -0.341013 0.744604 -0.665921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578221 0.000000 3 C 2.498245 1.532333 0.000000 4 C 2.932646 2.499994 1.567875 0.000000 5 C 2.512586 3.000431 2.650729 1.616289 0.000000 6 C 1.503458 2.452403 2.431054 2.346102 1.497718 7 C 2.435115 2.969568 2.445658 2.745404 2.412014 8 C 2.799332 2.482764 1.576305 2.596985 3.125819 9 O 3.903070 3.419333 2.460965 3.573025 4.267138 10 H 3.437873 3.931113 3.117822 3.060805 2.670249 11 H 3.477875 4.013382 3.409072 2.227530 1.089410 12 H 2.722734 3.295778 3.330051 2.258692 1.091352 13 H 3.885424 3.452751 2.188718 1.091201 2.217563 14 H 3.401622 2.752672 2.179412 1.092888 2.233352 15 H 3.478927 2.191226 1.091088 2.210908 3.603072 16 H 2.194462 1.091054 2.158900 2.666106 3.239319 17 H 2.223028 1.089757 2.181430 3.471550 4.037291 18 H 1.087816 2.208315 3.168936 3.880218 3.443010 19 H 1.090411 2.212808 3.297978 3.399083 2.743559 6 7 8 9 10 6 C 0.000000 7 C 1.365204 0.000000 8 C 2.349787 1.508990 0.000000 9 O 3.516142 2.459450 1.203806 0.000000 10 H 2.115693 1.091520 2.137270 2.794465 0.000000 11 H 2.187318 2.713961 3.605598 4.623364 2.519536 12 H 2.184403 3.365337 4.054537 5.229287 3.710101 13 H 3.026882 3.047071 2.840433 3.574314 2.998719 14 H 3.155697 3.774226 3.532341 4.460315 4.141829 15 H 3.519333 3.383213 2.182756 2.595682 3.937657 16 H 3.110894 3.871754 3.448019 4.376023 4.756113 17 H 3.266956 3.520764 2.778746 3.421425 4.534903 18 H 2.137993 2.665966 3.037779 3.958722 3.717624 19 H 2.161709 3.358869 3.841215 4.970419 4.261761 11 12 13 14 15 11 H 0.000000 12 H 1.776615 0.000000 13 H 2.323363 2.990852 0.000000 14 H 2.893647 2.389147 1.766103 0.000000 15 H 4.281283 4.230590 2.537818 2.520107 0.000000 16 H 4.298316 3.220774 3.688664 2.466262 2.579293 17 H 5.016631 4.362435 4.322057 3.723119 2.501394 18 H 4.295062 3.719256 4.749459 4.431873 4.071729 19 H 3.729693 2.504059 4.426149 3.603891 4.229674 16 17 18 19 16 H 0.000000 17 H 1.765239 0.000000 18 H 2.972468 2.367471 0.000000 19 H 2.330857 2.884967 1.763776 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.002177 1.116456 0.958468 2 6 0 -0.325741 1.601817 -0.382293 3 6 0 0.399977 0.390626 -0.977600 4 6 0 -0.687508 -0.679633 -1.338369 5 6 0 -1.595770 -1.098418 -0.068697 6 6 0 -0.814256 -0.374985 0.984413 7 6 0 0.467283 -0.815982 1.148619 8 6 0 1.369042 -0.132634 0.150163 9 8 0 2.567583 -0.169841 0.044022 10 1 0 0.653809 -1.891314 1.131697 11 1 0 -1.594392 -2.183128 0.032379 12 1 0 -2.624516 -0.751135 -0.178810 13 1 0 -0.201237 -1.576616 -1.725256 14 1 0 -1.326784 -0.276539 -2.127828 15 1 0 0.997747 0.656589 -1.850759 16 1 0 -1.099334 1.941058 -1.072850 17 1 0 0.359171 2.431258 -0.207671 18 1 0 -0.513856 1.570851 1.817777 19 1 0 -2.056376 1.394226 0.980913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5858398 1.6885334 1.6171529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 453.6585536705 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.84D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999837 -0.017478 0.002436 0.003830 Ang= -2.07 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) = -386.108268798 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000427025 -0.000260318 0.000953937 2 6 0.000938561 -0.000997449 -0.000916050 3 6 -0.000733489 0.000064262 -0.000363572 4 6 -0.000679406 -0.001185523 0.000222053 5 6 -0.001360922 0.000251186 0.000457116 6 6 0.001176820 -0.001726147 0.001200397 7 6 -0.000007600 0.001796367 0.001848086 8 6 -0.001558150 0.001509936 -0.001735676 9 8 0.000604521 0.000131864 -0.000542382 10 1 -0.000006959 0.000352123 -0.000371200 11 1 -0.000187991 -0.000744945 0.000157217 12 1 0.000490028 0.000392832 -0.000058087 13 1 0.000587039 0.000378264 -0.000179331 14 1 -0.000028526 0.000018812 0.000075679 15 1 0.000866062 -0.000193153 -0.000622910 16 1 -0.000043211 0.000050718 0.000254944 17 1 -0.000456748 0.000008743 -0.000060724 18 1 -0.000109131 0.000011053 -0.000111518 19 1 0.000082080 0.000141376 -0.000207981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848086 RMS 0.000758439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387181 RMS 0.000433100 Search for a local minimum. Step number 18 out of a maximum of 114 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 17 18 DE= -2.89D-04 DEPred=-3.11D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 5.0454D+00 1.0971D+00 Trust test= 9.28D-01 RLast= 3.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00253 0.00693 0.01167 0.02238 0.02578 Eigenvalues --- 0.03061 0.03233 0.03408 0.03688 0.04463 Eigenvalues --- 0.04966 0.05125 0.05205 0.05757 0.06033 Eigenvalues --- 0.06410 0.06883 0.07108 0.07385 0.07552 Eigenvalues --- 0.08252 0.08452 0.09104 0.09685 0.09850 Eigenvalues --- 0.10979 0.13062 0.14440 0.17237 0.19005 Eigenvalues --- 0.23344 0.24093 0.24296 0.25177 0.25572 Eigenvalues --- 0.27922 0.28433 0.30415 0.31161 0.31488 Eigenvalues --- 0.31585 0.31881 0.32005 0.32032 0.32059 Eigenvalues --- 0.32722 0.33153 0.38001 0.47041 0.55314 Eigenvalues --- 1.01721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-1.52044619D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31497 -0.36610 0.05113 Iteration 1 RMS(Cart)= 0.01148420 RMS(Int)= 0.00009396 Iteration 2 RMS(Cart)= 0.00008891 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98240 -0.00090 -0.00063 -0.00230 -0.00293 2.97948 R2 2.84112 -0.00051 -0.00040 0.00038 -0.00002 2.84111 R3 2.05567 0.00008 -0.00077 0.00099 0.00022 2.05589 R4 2.06058 0.00021 -0.00056 0.00135 0.00079 2.06137 R5 2.89569 -0.00074 0.00058 -0.00282 -0.00224 2.89344 R6 2.06179 0.00006 -0.00122 0.00128 0.00006 2.06185 R7 2.05934 0.00031 -0.00094 0.00211 0.00117 2.06051 R8 2.96285 -0.00088 0.00252 -0.00357 -0.00105 2.96181 R9 2.97878 -0.00152 0.00045 -0.00895 -0.00847 2.97032 R10 2.06186 -0.00050 -0.00055 -0.00082 -0.00137 2.06048 R11 3.05434 -0.00074 0.00162 -0.00305 -0.00147 3.05288 R12 2.06207 0.00034 -0.00121 0.00219 0.00098 2.06305 R13 2.06526 0.00003 -0.00116 0.00118 0.00002 2.06528 R14 2.83028 -0.00090 -0.00218 -0.00186 -0.00406 2.82622 R15 2.05869 0.00005 -0.00045 0.00077 0.00032 2.05901 R16 2.06236 0.00025 -0.00094 0.00153 0.00059 2.06295 R17 2.57986 -0.00239 0.00058 -0.00595 -0.00538 2.57448 R18 2.85158 -0.00216 -0.00078 -0.00573 -0.00649 2.84508 R19 2.06267 -0.00008 -0.00126 0.00106 -0.00020 2.06247 R20 2.27486 -0.00044 0.00060 -0.00024 0.00037 2.27523 A1 1.84021 -0.00007 0.00129 0.00075 0.00182 1.84203 A2 1.92860 0.00003 0.00053 0.00067 0.00123 1.92984 A3 1.93212 0.00013 0.00049 -0.00025 0.00032 1.93244 A4 1.92264 0.00003 0.00249 0.00028 0.00283 1.92547 A5 1.95324 -0.00008 -0.00517 -0.00064 -0.00575 1.94750 A6 1.88738 -0.00004 0.00041 -0.00075 -0.00036 1.88702 A7 1.86497 -0.00019 0.00091 -0.00163 -0.00093 1.86404 A8 1.90649 0.00026 0.00013 0.00233 0.00251 1.90900 A9 1.94693 -0.00020 0.00102 -0.00286 -0.00178 1.94515 A10 1.91312 -0.00011 0.00230 -0.00064 0.00172 1.91484 A11 1.94572 0.00036 -0.00294 0.00411 0.00123 1.94696 A12 1.88640 -0.00011 -0.00130 -0.00127 -0.00260 1.88380 A13 1.87597 0.00050 0.00005 0.00405 0.00404 1.88001 A14 1.85000 -0.00033 -0.00196 -0.00194 -0.00392 1.84608 A15 1.95811 0.00034 0.00226 0.00496 0.00736 1.96546 A16 1.94382 -0.00025 -0.00016 -0.00000 -0.00013 1.94369 A17 1.94148 -0.00045 -0.00105 -0.00689 -0.00797 1.93351 A18 1.89299 0.00019 0.00073 0.00015 0.00092 1.89391 A19 1.96696 -0.00030 0.00311 -0.00223 0.00080 1.96776 A20 1.91093 0.00040 -0.00130 0.00645 0.00517 1.91610 A21 1.89670 0.00005 -0.00037 -0.00169 -0.00204 1.89466 A22 1.89225 -0.00016 -0.00024 0.00033 0.00012 1.89237 A23 1.91167 0.00018 -0.00155 -0.00010 -0.00165 1.91002 A24 1.88361 -0.00017 0.00024 -0.00279 -0.00256 1.88105 A25 1.70518 -0.00000 -0.00272 0.00158 -0.00123 1.70395 A26 1.90727 -0.00009 -0.00015 -0.00211 -0.00221 1.90506 A27 1.94765 -0.00001 -0.00038 0.00042 0.00003 1.94768 A28 1.99879 -0.00046 0.00274 -0.00922 -0.00647 1.99231 A29 1.99227 0.00043 -0.00073 0.00796 0.00725 1.99953 A30 1.90434 0.00010 0.00086 0.00106 0.00191 1.90625 A31 1.98429 0.00013 -0.00270 -0.00051 -0.00323 1.98106 A32 2.02623 -0.00004 0.00285 0.00178 0.00457 2.03080 A33 2.00245 -0.00005 0.00283 -0.00382 -0.00096 2.00148 A34 1.91251 0.00022 0.00131 -0.00140 -0.00014 1.91236 A35 2.06779 -0.00044 -0.00013 -0.00451 -0.00462 2.06317 A36 1.91108 0.00034 -0.00092 0.00449 0.00361 1.91469 A37 1.83003 0.00023 0.00117 0.00153 0.00258 1.83261 A38 2.16429 0.00014 0.00085 -0.00237 -0.00169 2.16260 A39 2.26441 -0.00050 0.00071 -0.00644 -0.00586 2.25855 D1 -0.13780 0.00010 0.01792 0.00146 0.01938 -0.11842 D2 1.93044 0.00000 0.02123 0.00103 0.02224 1.95268 D3 -2.26844 -0.00009 0.02033 -0.00081 0.01954 -2.24890 D4 1.93930 0.00012 0.02191 0.00258 0.02446 1.96376 D5 -2.27564 0.00002 0.02521 0.00215 0.02732 -2.24832 D6 -0.19134 -0.00008 0.02431 0.00031 0.02462 -0.16672 D7 -2.25338 0.00017 0.02308 0.00192 0.02501 -2.22838 D8 -0.18514 0.00007 0.02638 0.00149 0.02787 -0.15727 D9 1.89917 -0.00002 0.02549 -0.00035 0.02517 1.92433 D10 -1.18507 -0.00010 -0.01657 0.00109 -0.01549 -1.20056 D11 1.19478 -0.00006 -0.01196 -0.00356 -0.01556 1.17922 D12 3.01705 -0.00011 -0.01923 -0.00028 -0.01949 2.99756 D13 -0.88628 -0.00007 -0.01462 -0.00494 -0.01956 -0.90584 D14 0.91671 -0.00003 -0.01804 0.00090 -0.01716 0.89955 D15 -2.98663 0.00001 -0.01342 -0.00376 -0.01723 -3.00385 D16 1.11860 0.00003 -0.01400 0.00003 -0.01397 1.10463 D17 -0.96176 0.00024 -0.01280 -0.00100 -0.01381 -0.97556 D18 -3.02491 0.00002 -0.01383 -0.00268 -0.01649 -3.04140 D19 -0.94531 -0.00011 -0.01589 -0.00148 -0.01736 -0.96267 D20 -3.02567 0.00009 -0.01469 -0.00250 -0.01719 -3.04286 D21 1.19436 -0.00012 -0.01572 -0.00419 -0.01987 1.17448 D22 -3.03319 -0.00013 -0.01393 -0.00208 -0.01603 -3.04922 D23 1.16964 0.00008 -0.01272 -0.00311 -0.01586 1.15378 D24 -0.89352 -0.00014 -0.01375 -0.00479 -0.01854 -0.91206 D25 -0.99047 0.00013 -0.00475 0.00061 -0.00409 -0.99455 D26 -3.09797 0.00025 -0.00560 -0.00283 -0.00840 -3.10637 D27 1.13171 0.00020 -0.00494 -0.00216 -0.00707 1.12464 D28 1.02877 -0.00011 -0.00715 0.00065 -0.00650 1.02227 D29 -1.07874 0.00002 -0.00801 -0.00279 -0.01081 -1.08955 D30 -3.13224 -0.00003 -0.00734 -0.00212 -0.00948 3.14146 D31 -3.14038 -0.00034 -0.00701 -0.00393 -0.01090 3.13191 D32 1.03530 -0.00022 -0.00786 -0.00737 -0.01521 1.02009 D33 -1.01820 -0.00027 -0.00720 -0.00670 -0.01388 -1.03208 D34 1.29527 0.00032 -0.00364 0.00688 0.00318 1.29845 D35 -2.06229 -0.00030 0.00740 -0.02551 -0.01815 -2.08044 D36 -0.73987 0.00004 -0.00245 0.00318 0.00071 -0.73917 D37 2.18575 -0.00058 0.00859 -0.02920 -0.02062 2.16513 D38 -2.88201 0.00063 -0.00152 0.01173 0.01015 -2.87185 D39 0.04361 0.00001 0.00951 -0.02066 -0.01117 0.03245 D40 -0.14117 -0.00028 0.00907 -0.00226 0.00680 -0.13437 D41 -2.22519 0.00026 0.00736 0.00802 0.01537 -2.20981 D42 1.95033 0.00020 0.00662 0.00783 0.01443 1.96477 D43 1.97699 -0.00009 0.00927 0.00466 0.01394 1.99092 D44 -0.10703 0.00046 0.00756 0.01495 0.02251 -0.08452 D45 -2.21470 0.00040 0.00683 0.01476 0.02157 -2.19313 D46 -2.25484 -0.00028 0.00855 0.00145 0.01001 -2.24482 D47 1.94433 0.00027 0.00684 0.01173 0.01859 1.96292 D48 -0.16334 0.00021 0.00611 0.01154 0.01765 -0.14569 D49 1.28690 0.00024 -0.00230 -0.00013 -0.00251 1.28438 D50 -1.10362 0.00020 -0.00691 0.00197 -0.00496 -1.10857 D51 -2.98336 -0.00004 -0.00299 -0.00505 -0.00810 -2.99146 D52 0.90931 -0.00008 -0.00760 -0.00294 -0.01054 0.89877 D53 -0.77044 0.00008 0.00001 -0.00464 -0.00467 -0.77512 D54 3.12223 0.00004 -0.00460 -0.00254 -0.00712 3.11511 D55 -0.88882 0.00014 -0.00522 0.00711 0.00194 -0.88688 D56 -3.09801 -0.00017 -0.00504 0.00587 0.00086 -3.09715 D57 1.48318 0.00026 -0.00297 0.00387 0.00093 1.48411 D58 -0.72601 -0.00005 -0.00279 0.00263 -0.00015 -0.72616 D59 -0.34747 -0.00035 0.00947 -0.00766 0.00185 -0.34563 D60 3.02726 0.00020 -0.00248 0.02650 0.02396 3.05122 D61 1.94781 -0.00050 0.00961 -0.01118 -0.00152 1.94629 D62 -0.96064 0.00005 -0.00234 0.02298 0.02059 -0.94005 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.039772 0.001800 NO RMS Displacement 0.011488 0.001200 NO Predicted change in Energy=-7.695888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085275 -0.108375 -0.045552 2 6 0 0.097005 0.310926 1.463373 3 6 0 1.447075 -0.249880 1.918580 4 6 0 2.563726 0.442529 1.064091 5 6 0 2.352413 0.236919 -0.524290 6 6 0 1.219536 -0.736594 -0.449494 7 6 0 1.528131 -1.923985 0.142866 8 6 0 1.385129 -1.794862 1.636039 9 8 0 1.486209 -2.638282 2.489293 10 1 0 2.487607 -2.385911 -0.096330 11 1 0 3.264825 -0.173178 -0.956156 12 1 0 2.110266 1.177618 -1.022468 13 1 0 3.541038 0.039845 1.337145 14 1 0 2.566506 1.510681 1.295334 15 1 0 1.625871 -0.099593 2.983631 16 1 0 0.106605 1.399413 1.538016 17 1 0 -0.720292 -0.060840 2.082032 18 1 0 -0.897334 -0.825116 -0.147720 19 1 0 -0.320118 0.760463 -0.661893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576672 0.000000 3 C 2.495182 1.531145 0.000000 4 C 2.924382 2.502291 1.567320 0.000000 5 C 2.508134 3.007182 2.650325 1.615513 0.000000 6 C 1.503449 2.452842 2.428258 2.342673 1.495571 7 C 2.436189 2.964235 2.441794 2.742535 2.407082 8 C 2.798941 2.474554 1.571825 2.592708 3.119422 9 O 3.910937 3.417634 2.455954 3.561410 4.254265 10 H 3.436491 3.926905 3.115317 3.058177 2.660952 11 H 3.472257 4.015416 3.402088 2.225316 1.089580 12 H 2.725535 3.314179 3.335766 2.258253 1.091665 13 H 3.883808 3.456990 2.192416 1.091720 2.217342 14 H 3.383971 2.750652 2.177415 1.092900 2.231443 15 H 3.479087 2.194798 1.090361 2.204110 3.598140 16 H 2.194978 1.091086 2.159133 2.679119 3.263150 17 H 2.220838 1.090378 2.181727 3.474818 4.040184 18 H 1.087932 2.207923 3.177538 3.879993 3.439561 19 H 1.090829 2.211975 3.286731 3.375894 2.726803 6 7 8 9 10 6 C 0.000000 7 C 1.362358 0.000000 8 C 2.344526 1.505553 0.000000 9 O 3.510556 2.453100 1.204000 0.000000 10 H 2.110208 1.091414 2.136797 2.784229 0.000000 11 H 2.181135 2.699866 3.589233 4.594707 2.497911 12 H 2.187672 3.364049 4.053285 5.223313 3.701198 13 H 3.030562 3.055278 2.846653 3.566809 3.008132 14 H 3.147856 3.768731 3.526804 4.450446 4.138404 15 H 3.515284 3.377559 2.178967 2.590138 3.931411 16 H 3.122713 3.874552 3.442037 4.371637 4.761191 17 H 3.260092 3.505293 2.763790 3.417267 4.521264 18 H 2.140103 2.678588 3.054806 3.990324 3.727807 19 H 2.157968 3.357070 3.836410 4.974360 4.254745 11 12 13 14 15 11 H 0.000000 12 H 1.778217 0.000000 13 H 2.319677 2.984863 0.000000 14 H 2.896936 2.385643 1.764885 0.000000 15 H 4.267728 4.232580 2.529471 2.515576 0.000000 16 H 4.320682 3.258823 3.699203 2.474346 2.577788 17 H 5.012421 4.379927 4.327115 3.727146 2.513735 18 H 4.289774 3.717766 4.759425 4.420016 4.086356 19 H 3.716194 2.492148 4.407263 3.567375 4.220949 16 17 18 19 16 H 0.000000 17 H 1.764101 0.000000 18 H 2.966165 2.363738 0.000000 19 H 2.330225 2.892024 1.763977 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.019972 1.107794 0.951696 2 6 0 -0.325774 1.605465 -0.373561 3 6 0 0.402656 0.398798 -0.971683 4 6 0 -0.677301 -0.675499 -1.340563 5 6 0 -1.583901 -1.109610 -0.075847 6 6 0 -0.814213 -0.381249 0.979521 7 6 0 0.467336 -0.811689 1.147962 8 6 0 1.365661 -0.121234 0.156512 9 8 0 2.563642 -0.170683 0.046912 10 1 0 0.657173 -1.886322 1.130374 11 1 0 -1.561372 -2.194317 0.024591 12 1 0 -2.618439 -0.780805 -0.191388 13 1 0 -0.190079 -1.567818 -1.738349 14 1 0 -1.319367 -0.267946 -2.125472 15 1 0 1.001488 0.660892 -1.844376 16 1 0 -1.087349 1.958265 -1.070701 17 1 0 0.359515 2.430954 -0.178960 18 1 0 -0.557991 1.569373 1.821820 19 1 0 -2.079670 1.366532 0.952935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5890893 1.6945388 1.6194284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.0904931283 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.80D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.001757 0.002163 -0.002259 Ang= -0.41 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) = -386.108343000 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0043 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 -0.000060516 -0.000046714 -0.000001050 2 6 0.000357121 -0.000047437 -0.000253905 3 6 -0.000387214 0.000303617 -0.000140627 4 6 -0.000487781 -0.000107898 0.000015050 5 6 0.000071792 0.000189432 -0.000033304 6 6 -0.000233713 0.000508947 0.000017026 7 6 -0.000169296 0.000019968 0.000920129 8 6 0.001223570 0.000079665 -0.000780329 9 8 -0.000291556 -0.000524122 0.000202243 10 1 -0.000162274 -0.000137688 0.000044594 11 1 -0.000063272 -0.000287530 0.000006304 12 1 0.000272240 0.000005015 -0.000067128 13 1 -0.000004078 0.000103259 -0.000002657 14 1 -0.000004458 0.000103902 0.000132012 15 1 0.000047125 -0.000199997 -0.000019301 16 1 -0.000013083 0.000087455 -0.000020520 17 1 0.000056241 0.000061497 0.000009231 18 1 0.000000964 -0.000049004 -0.000057330 19 1 -0.000151812 -0.000062366 0.000029563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223570 RMS 0.000290175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788088 RMS 0.000140656 Search for a local minimum. Step number 19 out of a maximum of 114 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 17 18 19 DE= -7.42D-05 DEPred=-7.70D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D+00 3.7777D-01 Trust test= 9.64D-01 RLast= 1.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00223 0.00723 0.01159 0.02294 0.02645 Eigenvalues --- 0.03109 0.03269 0.03427 0.03827 0.04486 Eigenvalues --- 0.04943 0.05077 0.05185 0.05632 0.06041 Eigenvalues --- 0.06397 0.06797 0.07092 0.07434 0.07647 Eigenvalues --- 0.08266 0.08441 0.09092 0.09766 0.09914 Eigenvalues --- 0.11057 0.13043 0.14581 0.17450 0.19187 Eigenvalues --- 0.23239 0.23926 0.24357 0.25394 0.25559 Eigenvalues --- 0.27872 0.28403 0.30361 0.31161 0.31549 Eigenvalues --- 0.31590 0.31881 0.32004 0.32032 0.32086 Eigenvalues --- 0.32705 0.33139 0.37953 0.44210 0.56116 Eigenvalues --- 1.02130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-3.06100573D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04691 0.16478 -0.40452 0.19283 Iteration 1 RMS(Cart)= 0.00545068 RMS(Int)= 0.00007499 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00007177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97948 -0.00011 -0.00040 0.00030 -0.00011 2.97937 R2 2.84111 -0.00007 -0.00211 0.00085 -0.00125 2.83986 R3 2.05589 0.00004 -0.00079 0.00062 -0.00017 2.05573 R4 2.06137 -0.00003 -0.00065 0.00044 -0.00020 2.06117 R5 2.89344 -0.00013 0.00044 -0.00164 -0.00122 2.89222 R6 2.06185 0.00008 -0.00137 0.00123 -0.00013 2.06172 R7 2.06051 -0.00006 -0.00111 0.00070 -0.00041 2.06011 R8 2.96181 -0.00029 0.00256 -0.00427 -0.00172 2.96008 R9 2.97032 0.00025 0.00143 -0.00182 -0.00035 2.96997 R10 2.06048 -0.00004 -0.00035 0.00013 -0.00022 2.06026 R11 3.05288 -0.00001 0.00008 0.00017 0.00022 3.05310 R12 2.06305 -0.00004 -0.00124 0.00093 -0.00031 2.06274 R13 2.06528 0.00013 -0.00100 0.00101 0.00001 2.06529 R14 2.82622 0.00005 -0.00204 0.00125 -0.00080 2.82542 R15 2.05901 0.00005 -0.00030 0.00036 0.00007 2.05908 R16 2.06295 -0.00002 -0.00090 0.00070 -0.00020 2.06274 R17 2.57448 0.00035 0.00237 -0.00184 0.00053 2.57501 R18 2.84508 -0.00079 -0.00056 -0.00181 -0.00233 2.84275 R19 2.06247 -0.00009 -0.00134 0.00075 -0.00059 2.06188 R20 2.27523 0.00049 0.00075 -0.00006 0.00069 2.27592 A1 1.84203 -0.00019 0.00061 -0.00105 -0.00006 1.84197 A2 1.92984 0.00007 -0.00207 0.00207 -0.00005 1.92979 A3 1.93244 0.00006 0.00051 -0.00007 0.00040 1.93284 A4 1.92547 0.00003 -0.00025 -0.00048 -0.00077 1.92471 A5 1.94750 0.00010 0.00020 0.00091 0.00100 1.94849 A6 1.88702 -0.00007 0.00077 -0.00130 -0.00051 1.88651 A7 1.86404 0.00012 -0.00040 0.00026 0.00014 1.86418 A8 1.90900 -0.00001 0.00055 -0.00005 0.00045 1.90945 A9 1.94515 -0.00005 -0.00092 0.00088 -0.00015 1.94500 A10 1.91484 0.00004 0.00041 -0.00046 -0.00011 1.91473 A11 1.94696 -0.00011 0.00030 -0.00039 -0.00020 1.94676 A12 1.88380 0.00001 0.00008 -0.00025 -0.00012 1.88368 A13 1.88001 -0.00003 -0.00226 0.00006 -0.00213 1.87788 A14 1.84608 0.00014 0.00333 -0.00108 0.00233 1.84841 A15 1.96546 0.00005 0.00326 -0.00147 0.00197 1.96743 A16 1.94369 -0.00008 -0.00290 0.00352 0.00049 1.94418 A17 1.93351 0.00002 -0.00578 0.00481 -0.00097 1.93254 A18 1.89391 -0.00009 0.00432 -0.00597 -0.00149 1.89242 A19 1.96776 0.00011 0.00248 -0.00171 0.00078 1.96854 A20 1.91610 -0.00015 0.00025 0.00007 0.00030 1.91640 A21 1.89466 0.00005 -0.00216 0.00106 -0.00109 1.89357 A22 1.89237 -0.00001 -0.00031 0.00003 -0.00034 1.89203 A23 1.91002 0.00002 -0.00010 0.00139 0.00134 1.91136 A24 1.88105 -0.00002 -0.00025 -0.00081 -0.00106 1.88000 A25 1.70395 -0.00017 -0.00170 0.00167 -0.00005 1.70389 A26 1.90506 0.00008 -0.00078 0.00024 -0.00063 1.90443 A27 1.94768 0.00006 0.00111 -0.00026 0.00097 1.94865 A28 1.99231 -0.00004 -0.00097 -0.00394 -0.00491 1.98740 A29 1.99953 0.00010 0.00212 0.00243 0.00457 2.00410 A30 1.90625 -0.00003 -0.00001 -0.00004 -0.00006 1.90619 A31 1.98106 0.00021 0.00310 0.00015 0.00334 1.98440 A32 2.03080 -0.00004 -0.00054 -0.00007 -0.00059 2.03021 A33 2.00148 -0.00013 -0.00081 -0.00147 -0.00244 1.99904 A34 1.91236 0.00022 0.00144 -0.00013 0.00129 1.91366 A35 2.06317 0.00006 0.00094 -0.00038 0.00056 2.06373 A36 1.91469 -0.00016 -0.00145 0.00041 -0.00106 1.91363 A37 1.83261 -0.00008 0.00056 -0.00000 0.00058 1.83319 A38 2.16260 0.00033 0.00057 0.00082 0.00142 2.16401 A39 2.25855 -0.00017 -0.00013 -0.00028 -0.00041 2.25814 D1 -0.11842 -0.00008 0.00175 -0.00018 0.00155 -0.11687 D2 1.95268 0.00003 0.00231 -0.00060 0.00174 1.95442 D3 -2.24890 0.00000 0.00220 -0.00039 0.00179 -2.24711 D4 1.96376 -0.00011 0.00085 -0.00026 0.00058 1.96433 D5 -2.24832 -0.00001 0.00142 -0.00069 0.00077 -2.24756 D6 -0.16672 -0.00003 0.00130 -0.00048 0.00082 -0.16590 D7 -2.22838 -0.00012 0.00082 -0.00059 0.00017 -2.22821 D8 -0.15727 -0.00001 0.00139 -0.00102 0.00036 -0.15691 D9 1.92433 -0.00004 0.00127 -0.00081 0.00041 1.92474 D10 -1.20056 -0.00002 -0.00243 0.00230 -0.00016 -1.20072 D11 1.17922 -0.00004 -0.00086 0.00003 -0.00084 1.17839 D12 2.99756 -0.00001 -0.00032 0.00069 0.00033 2.99789 D13 -0.90584 -0.00002 0.00125 -0.00157 -0.00034 -0.90618 D14 0.89955 -0.00000 -0.00122 0.00206 0.00083 0.90038 D15 -3.00385 -0.00002 0.00035 -0.00021 0.00016 -3.00369 D16 1.10463 0.00006 -0.00293 0.00336 0.00046 1.10509 D17 -0.97556 0.00010 -0.00005 -0.00020 -0.00026 -0.97582 D18 -3.04140 0.00009 -0.00953 0.00852 -0.00099 -3.04239 D19 -0.96267 -0.00002 -0.00362 0.00352 -0.00010 -0.96277 D20 -3.04286 0.00002 -0.00073 -0.00004 -0.00082 -3.04368 D21 1.17448 0.00002 -0.01022 0.00868 -0.00155 1.17294 D22 -3.04922 0.00002 -0.00418 0.00438 0.00025 -3.04897 D23 1.15378 0.00005 -0.00130 0.00082 -0.00047 1.15331 D24 -0.91206 0.00005 -0.01078 0.00954 -0.00120 -0.91326 D25 -0.99455 -0.00006 -0.00407 -0.00433 -0.00851 -1.00306 D26 -3.10637 -0.00001 -0.00549 -0.00326 -0.00881 -3.11518 D27 1.12464 0.00007 -0.00407 -0.00295 -0.00707 1.11757 D28 1.02227 0.00004 -0.00295 -0.00368 -0.00669 1.01558 D29 -1.08955 0.00009 -0.00437 -0.00262 -0.00699 -1.09654 D30 3.14146 0.00017 -0.00295 -0.00230 -0.00526 3.13621 D31 3.13191 -0.00011 -0.00327 -0.00560 -0.00891 3.12299 D32 1.02009 -0.00006 -0.00469 -0.00453 -0.00922 1.01088 D33 -1.03208 0.00002 -0.00327 -0.00421 -0.00748 -1.03956 D34 1.29845 -0.00020 -0.00721 0.00226 -0.00477 1.29367 D35 -2.08044 0.00007 -0.00299 0.00432 0.00149 -2.07895 D36 -0.73917 -0.00020 -0.00484 0.00100 -0.00384 -0.74301 D37 2.16513 0.00007 -0.00062 0.00307 0.00243 2.16756 D38 -2.87185 -0.00011 0.00139 -0.00326 -0.00194 -2.87379 D39 0.03245 0.00016 0.00561 -0.00119 0.00433 0.03678 D40 -0.13437 0.00018 0.00718 0.00355 0.01075 -0.12362 D41 -2.20981 0.00027 0.00935 0.00707 0.01645 -2.19336 D42 1.96477 0.00022 0.00918 0.00713 0.01633 1.98110 D43 1.99092 0.00005 0.00887 0.00254 0.01140 2.00232 D44 -0.08452 0.00014 0.01104 0.00606 0.01710 -0.06742 D45 -2.19313 0.00010 0.01087 0.00612 0.01698 -2.17615 D46 -2.24482 0.00003 0.00834 0.00237 0.01069 -2.23414 D47 1.96292 0.00012 0.01051 0.00588 0.01639 1.97930 D48 -0.14569 0.00008 0.01034 0.00594 0.01627 -0.12942 D49 1.28438 -0.00001 -0.00454 -0.00287 -0.00725 1.27714 D50 -1.10857 -0.00002 -0.00618 -0.00126 -0.00736 -1.11593 D51 -2.99146 -0.00002 -0.00675 -0.00307 -0.00974 -3.00120 D52 0.89877 -0.00004 -0.00838 -0.00146 -0.00985 0.88892 D53 -0.77512 -0.00001 -0.00577 -0.00451 -0.01017 -0.78528 D54 3.11511 -0.00003 -0.00740 -0.00289 -0.01028 3.10483 D55 -0.88688 -0.00012 -0.00550 0.00118 -0.00439 -0.89127 D56 -3.09715 -0.00016 -0.00561 0.00104 -0.00457 -3.10172 D57 1.48411 0.00000 -0.00207 -0.00041 -0.00258 1.48154 D58 -0.72616 -0.00003 -0.00218 -0.00055 -0.00276 -0.72891 D59 -0.34563 0.00017 0.00877 -0.00231 0.00645 -0.33917 D60 3.05122 -0.00022 0.00406 -0.00474 -0.00064 3.05059 D61 1.94629 0.00030 0.01000 -0.00259 0.00738 1.95367 D62 -0.94005 -0.00009 0.00530 -0.00502 0.00029 -0.93976 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.025267 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-1.509522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085646 -0.106079 -0.044761 2 6 0 0.097113 0.310301 1.464855 3 6 0 1.447132 -0.250295 1.918296 4 6 0 2.560099 0.446317 1.064088 5 6 0 2.354462 0.234277 -0.524310 6 6 0 1.218031 -0.734443 -0.449684 7 6 0 1.525444 -1.922885 0.141824 8 6 0 1.389312 -1.795019 1.634503 9 8 0 1.491123 -2.640332 2.486309 10 1 0 2.482106 -2.388149 -0.100717 11 1 0 3.265396 -0.186549 -0.949008 12 1 0 2.123301 1.173914 -1.029428 13 1 0 3.539613 0.051801 1.340502 14 1 0 2.555167 1.514887 1.293385 15 1 0 1.628533 -0.102067 2.983074 16 1 0 0.105971 1.398537 1.542169 17 1 0 -0.719448 -0.063381 2.082954 18 1 0 -0.897655 -0.822593 -0.147982 19 1 0 -0.321126 0.763536 -0.659572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576615 0.000000 3 C 2.494754 1.530500 0.000000 4 C 2.921412 2.499083 1.566409 0.000000 5 C 2.509967 3.009682 2.650356 1.615629 0.000000 6 C 1.502790 2.452225 2.427801 2.342401 1.495146 7 C 2.435407 2.962712 2.441217 2.744849 2.405067 8 C 2.801418 2.476072 1.571640 2.592239 3.116092 9 O 3.913432 3.419483 2.456999 3.562698 4.251183 10 H 3.435742 3.926938 3.117371 3.065460 2.659481 11 H 3.471832 4.013927 3.395818 2.224976 1.089616 12 H 2.736311 3.327569 3.342852 2.258982 1.091557 13 H 3.884119 3.454431 2.191709 1.091557 2.217071 14 H 3.375213 2.742711 2.175805 1.092906 2.232546 15 H 3.479398 2.195514 1.090243 2.202509 3.597478 16 H 2.195207 1.091015 2.158433 2.675449 3.268264 17 H 2.220518 1.090163 2.180852 3.471787 4.041701 18 H 1.087844 2.207771 3.177271 3.877538 3.440183 19 H 1.090722 2.212134 3.286335 3.372401 2.730784 6 7 8 9 10 6 C 0.000000 7 C 1.362637 0.000000 8 C 2.344781 1.504318 0.000000 9 O 3.510989 2.452043 1.204364 0.000000 10 H 2.110547 1.091099 2.134711 2.781788 0.000000 11 H 2.177433 2.689276 3.575108 4.579355 2.485997 12 H 2.190307 3.364435 4.055839 5.225756 3.698585 13 H 3.035241 3.064814 2.849732 3.571661 3.024696 14 H 3.144155 3.768912 3.525770 4.452089 4.145184 15 H 3.514575 3.376197 2.177603 2.590067 3.932496 16 H 3.123101 3.873979 3.443006 4.372929 4.762781 17 H 3.258589 3.502182 2.765239 3.419063 4.519171 18 H 2.138906 2.676946 3.058281 3.993735 3.725048 19 H 2.158008 3.356921 3.838565 4.976658 4.254826 11 12 13 14 15 11 H 0.000000 12 H 1.778118 0.000000 13 H 2.318159 2.980209 0.000000 14 H 2.903039 2.387097 1.764079 0.000000 15 H 4.260015 4.239469 2.524668 2.515599 0.000000 16 H 4.324399 3.276155 3.693814 2.464547 2.578025 17 H 5.008687 4.393068 4.324824 3.719873 2.514900 18 H 4.286862 3.726817 4.761249 4.411727 4.087088 19 H 3.721502 2.506079 4.405924 3.556914 4.221292 16 17 18 19 16 H 0.000000 17 H 1.763794 0.000000 18 H 2.966023 2.363310 0.000000 19 H 2.330944 2.892041 1.763495 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.023431 1.101122 0.956911 2 6 0 -0.328643 1.607320 -0.364734 3 6 0 0.401574 0.405672 -0.969097 4 6 0 -0.678499 -0.664882 -1.344589 5 6 0 -1.578424 -1.115848 -0.080856 6 6 0 -0.814003 -0.386863 0.977305 7 6 0 0.469048 -0.814227 1.144392 8 6 0 1.365597 -0.122142 0.154345 9 8 0 2.564115 -0.169314 0.045620 10 1 0 0.662159 -1.887944 1.125998 11 1 0 -1.540012 -2.200504 0.015623 12 1 0 -2.617685 -0.801800 -0.194020 13 1 0 -0.192798 -1.551725 -1.755805 14 1 0 -1.323760 -0.248389 -2.122160 15 1 0 1.000613 0.671463 -1.840381 16 1 0 -1.089591 1.963512 -1.060721 17 1 0 0.355468 2.432167 -0.164542 18 1 0 -0.563204 1.558626 1.830001 19 1 0 -2.083423 1.358197 0.958980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5885227 1.6949505 1.6195433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.1307132171 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.83D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002816 -0.000147 -0.000976 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.108361708 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0043 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 -0.000219382 0.000108340 0.000016562 2 6 0.000042749 -0.000289671 -0.000099140 3 6 0.000163245 0.000184747 0.000100256 4 6 0.000066333 -0.000108206 0.000080306 5 6 0.000163088 0.000088946 -0.000241486 6 6 -0.000066690 0.000314074 -0.000019770 7 6 0.000024355 -0.000155762 0.000765402 8 6 -0.000107628 -0.000206127 -0.000553605 9 8 0.000049607 -0.000042345 0.000066546 10 1 0.000084646 -0.000101316 -0.000101003 11 1 0.000014494 -0.000090007 0.000003299 12 1 0.000037541 0.000071639 -0.000013935 13 1 0.000127362 0.000033409 -0.000011284 14 1 -0.000023703 0.000116177 -0.000043450 15 1 -0.000112018 -0.000037897 0.000084853 16 1 0.000013206 0.000104356 -0.000057875 17 1 -0.000108950 0.000024767 0.000054466 18 1 -0.000059192 -0.000056974 -0.000035573 19 1 -0.000089064 0.000041849 0.000005433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765402 RMS 0.000165974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439050 RMS 0.000084118 Search for a local minimum. Step number 20 out of a maximum of 114 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 17 18 19 20 DE= -1.87D-05 DEPred=-1.51D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 5.0454D+00 1.7507D-01 Trust test= 1.24D+00 RLast= 5.84D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00223 0.00584 0.01149 0.02285 0.02595 Eigenvalues --- 0.03086 0.03277 0.03429 0.03994 0.04492 Eigenvalues --- 0.04843 0.05030 0.05181 0.05779 0.06071 Eigenvalues --- 0.06492 0.06777 0.07093 0.07430 0.07616 Eigenvalues --- 0.08316 0.08430 0.09149 0.09750 0.09927 Eigenvalues --- 0.11120 0.13034 0.14441 0.17325 0.19260 Eigenvalues --- 0.23417 0.23760 0.24526 0.25456 0.25577 Eigenvalues --- 0.27877 0.28431 0.30524 0.31162 0.31549 Eigenvalues --- 0.31596 0.31880 0.32006 0.32034 0.32090 Eigenvalues --- 0.32717 0.33083 0.38809 0.41847 0.57847 Eigenvalues --- 1.02017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-5.24480719D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25492 -0.19525 -0.05731 -0.01379 0.01143 Iteration 1 RMS(Cart)= 0.00197586 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97937 -0.00007 -0.00020 -0.00016 -0.00036 2.97901 R2 2.83986 0.00023 -0.00045 0.00050 0.00005 2.83991 R3 2.05573 0.00008 -0.00005 0.00021 0.00016 2.05588 R4 2.06117 0.00005 -0.00003 0.00011 0.00008 2.06124 R5 2.89222 0.00011 -0.00043 0.00065 0.00022 2.89245 R6 2.06172 0.00010 -0.00008 0.00024 0.00016 2.06188 R7 2.06011 0.00010 -0.00008 0.00023 0.00015 2.06026 R8 2.96008 0.00020 -0.00042 0.00109 0.00067 2.96075 R9 2.96997 0.00020 -0.00048 0.00126 0.00078 2.97075 R10 2.06026 0.00006 -0.00014 0.00020 0.00006 2.06032 R11 3.05310 0.00011 -0.00008 0.00061 0.00052 3.05362 R12 2.06274 0.00010 -0.00006 0.00025 0.00018 2.06293 R13 2.06529 0.00010 -0.00002 0.00020 0.00018 2.06548 R14 2.82542 0.00020 -0.00049 0.00049 0.00000 2.82542 R15 2.05908 0.00004 0.00003 0.00006 0.00010 2.05917 R16 2.06274 0.00006 -0.00004 0.00016 0.00012 2.06286 R17 2.57501 0.00040 -0.00003 0.00078 0.00075 2.57576 R18 2.84275 -0.00044 -0.00097 -0.00053 -0.00150 2.84125 R19 2.06188 0.00014 -0.00021 0.00034 0.00013 2.06201 R20 2.27592 0.00008 0.00022 -0.00005 0.00017 2.27609 A1 1.84197 -0.00013 0.00008 -0.00100 -0.00089 1.84109 A2 1.92979 0.00003 -0.00011 0.00047 0.00036 1.93015 A3 1.93284 0.00003 0.00014 -0.00006 0.00007 1.93291 A4 1.92471 0.00003 -0.00015 -0.00006 -0.00022 1.92449 A5 1.94849 0.00008 0.00015 0.00076 0.00090 1.94939 A6 1.88651 -0.00004 -0.00011 -0.00011 -0.00022 1.88630 A7 1.86418 0.00010 -0.00008 0.00087 0.00081 1.86499 A8 1.90945 -0.00007 0.00029 -0.00112 -0.00083 1.90862 A9 1.94500 -0.00003 -0.00024 0.00043 0.00018 1.94518 A10 1.91473 -0.00001 0.00001 -0.00048 -0.00048 1.91425 A11 1.94676 -0.00002 0.00016 0.00036 0.00051 1.94726 A12 1.88368 0.00001 -0.00012 -0.00011 -0.00022 1.88346 A13 1.87788 0.00009 -0.00048 0.00029 -0.00018 1.87770 A14 1.84841 -0.00007 0.00068 -0.00118 -0.00049 1.84792 A15 1.96743 -0.00004 0.00105 -0.00109 -0.00003 1.96740 A16 1.94418 -0.00002 -0.00008 0.00027 0.00018 1.94437 A17 1.93254 0.00002 -0.00106 0.00106 0.00001 1.93255 A18 1.89242 0.00001 -0.00006 0.00054 0.00049 1.89291 A19 1.96854 -0.00002 0.00029 0.00021 0.00051 1.96904 A20 1.91640 0.00001 0.00044 0.00060 0.00104 1.91744 A21 1.89357 0.00007 -0.00053 0.00019 -0.00034 1.89323 A22 1.89203 0.00002 -0.00009 -0.00001 -0.00011 1.89193 A23 1.91136 -0.00007 0.00030 -0.00108 -0.00078 1.91058 A24 1.88000 -0.00001 -0.00044 0.00007 -0.00037 1.87963 A25 1.70389 -0.00007 -0.00009 -0.00069 -0.00079 1.70310 A26 1.90443 0.00000 -0.00033 0.00010 -0.00024 1.90419 A27 1.94865 0.00002 0.00034 -0.00007 0.00028 1.94893 A28 1.98740 0.00002 -0.00179 0.00012 -0.00167 1.98573 A29 2.00410 0.00001 0.00175 0.00009 0.00185 2.00594 A30 1.90619 0.00000 0.00006 0.00034 0.00040 1.90659 A31 1.98440 0.00019 0.00099 0.00099 0.00199 1.98639 A32 2.03021 -0.00008 -0.00004 0.00005 0.00001 2.03022 A33 1.99904 -0.00007 -0.00084 -0.00013 -0.00099 1.99805 A34 1.91366 0.00005 0.00037 0.00031 0.00068 1.91434 A35 2.06373 -0.00003 -0.00005 -0.00008 -0.00012 2.06361 A36 1.91363 0.00004 -0.00013 0.00066 0.00053 1.91416 A37 1.83319 0.00002 0.00029 -0.00065 -0.00036 1.83282 A38 2.16401 -0.00003 0.00027 -0.00001 0.00026 2.16427 A39 2.25814 0.00000 -0.00047 0.00053 0.00006 2.25819 D1 -0.11687 0.00000 0.00090 0.00052 0.00142 -0.11545 D2 1.95442 0.00002 0.00102 -0.00016 0.00087 1.95529 D3 -2.24711 -0.00003 0.00091 -0.00075 0.00016 -2.24695 D4 1.96433 -0.00002 0.00072 0.00011 0.00083 1.96516 D5 -2.24756 -0.00000 0.00084 -0.00057 0.00028 -2.24728 D6 -0.16590 -0.00005 0.00073 -0.00116 -0.00043 -0.16633 D7 -2.22821 -0.00003 0.00060 0.00024 0.00084 -2.22737 D8 -0.15691 -0.00001 0.00072 -0.00043 0.00029 -0.15662 D9 1.92474 -0.00005 0.00061 -0.00102 -0.00042 1.92432 D10 -1.20072 -0.00004 -0.00043 -0.00114 -0.00157 -1.20229 D11 1.17839 -0.00002 -0.00068 -0.00012 -0.00080 1.17758 D12 2.99789 -0.00002 -0.00028 -0.00109 -0.00137 2.99652 D13 -0.90618 -0.00000 -0.00053 -0.00007 -0.00060 -0.90678 D14 0.90038 -0.00004 -0.00013 -0.00141 -0.00154 0.89884 D15 -3.00369 -0.00003 -0.00038 -0.00040 -0.00077 -3.00446 D16 1.10509 -0.00003 -0.00032 -0.00098 -0.00131 1.10378 D17 -0.97582 -0.00002 -0.00034 -0.00083 -0.00117 -0.97700 D18 -3.04239 0.00004 -0.00130 -0.00014 -0.00145 -3.04384 D19 -0.96277 -0.00001 -0.00063 0.00011 -0.00052 -0.96329 D20 -3.04368 0.00001 -0.00065 0.00026 -0.00039 -3.04407 D21 1.17294 0.00006 -0.00161 0.00095 -0.00066 1.17228 D22 -3.04897 -0.00001 -0.00058 0.00033 -0.00025 -3.04922 D23 1.15331 0.00000 -0.00060 0.00048 -0.00012 1.15319 D24 -0.91326 0.00006 -0.00156 0.00117 -0.00039 -0.91366 D25 -1.00306 0.00006 -0.00250 0.00089 -0.00162 -1.00468 D26 -3.11518 0.00005 -0.00288 0.00033 -0.00256 -3.11774 D27 1.11757 0.00001 -0.00229 -0.00021 -0.00251 1.11506 D28 1.01558 0.00001 -0.00200 -0.00021 -0.00221 1.01336 D29 -1.09654 0.00000 -0.00238 -0.00077 -0.00316 -1.09970 D30 3.13621 -0.00003 -0.00179 -0.00131 -0.00310 3.13310 D31 3.12299 0.00003 -0.00284 0.00138 -0.00146 3.12153 D32 1.01088 0.00002 -0.00322 0.00082 -0.00240 1.00847 D33 -1.03956 -0.00002 -0.00263 0.00028 -0.00235 -1.04191 D34 1.29367 0.00004 -0.00140 0.00078 -0.00061 1.29307 D35 -2.07895 0.00003 -0.00114 0.00033 -0.00080 -2.07975 D36 -0.74301 -0.00002 -0.00118 0.00098 -0.00020 -0.74321 D37 2.16756 -0.00003 -0.00093 0.00053 -0.00039 2.16716 D38 -2.87379 -0.00004 0.00024 -0.00089 -0.00066 -2.87445 D39 0.03678 -0.00005 0.00049 -0.00133 -0.00085 0.03593 D40 -0.12362 0.00006 0.00327 0.00017 0.00344 -0.12017 D41 -2.19336 0.00006 0.00542 0.00032 0.00575 -2.18761 D42 1.98110 0.00004 0.00536 -0.00012 0.00524 1.98634 D43 2.00232 0.00007 0.00395 0.00107 0.00502 2.00734 D44 -0.06742 0.00007 0.00610 0.00122 0.00732 -0.06010 D45 -2.17615 0.00005 0.00603 0.00078 0.00681 -2.16934 D46 -2.23414 0.00003 0.00353 0.00055 0.00408 -2.23006 D47 1.97930 0.00003 0.00569 0.00070 0.00639 1.98569 D48 -0.12942 0.00001 0.00562 0.00025 0.00588 -0.12355 D49 1.27714 0.00002 -0.00221 0.00080 -0.00140 1.27574 D50 -1.11593 0.00001 -0.00231 -0.00027 -0.00258 -1.11851 D51 -3.00120 -0.00000 -0.00329 0.00058 -0.00270 -3.00390 D52 0.88892 -0.00001 -0.00339 -0.00049 -0.00388 0.88504 D53 -0.78528 0.00004 -0.00326 0.00125 -0.00200 -0.78728 D54 3.10483 0.00003 -0.00336 0.00019 -0.00317 3.10166 D55 -0.89127 -0.00003 -0.00119 0.00010 -0.00110 -0.89237 D56 -3.10172 -0.00012 -0.00131 -0.00107 -0.00238 -3.10410 D57 1.48154 0.00010 -0.00063 0.00161 0.00096 1.48250 D58 -0.72891 0.00001 -0.00075 0.00044 -0.00032 -0.72923 D59 -0.33917 -0.00003 0.00199 -0.00109 0.00090 -0.33827 D60 3.05059 -0.00001 0.00157 -0.00049 0.00108 3.05167 D61 1.95367 0.00001 0.00211 -0.00042 0.00170 1.95536 D62 -0.93976 0.00003 0.00170 0.00018 0.00187 -0.93788 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009620 0.001800 NO RMS Displacement 0.001976 0.001200 NO Predicted change in Energy=-2.617368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086313 -0.104964 -0.044514 2 6 0 0.096694 0.309190 1.465483 3 6 0 1.447310 -0.250501 1.918661 4 6 0 2.559655 0.447235 1.063909 5 6 0 2.355625 0.233485 -0.524748 6 6 0 1.217540 -0.733214 -0.449141 7 6 0 1.524784 -1.922234 0.142205 8 6 0 1.389878 -1.795556 1.634298 9 8 0 1.492916 -2.641413 2.485542 10 1 0 2.480645 -2.388463 -0.101955 11 1 0 3.265719 -0.191582 -0.947146 12 1 0 2.128392 1.173053 -1.031907 13 1 0 3.540402 0.056048 1.341065 14 1 0 2.551912 1.516230 1.291600 15 1 0 1.628862 -0.102031 2.983412 16 1 0 0.105098 1.397462 1.543514 17 1 0 -0.719922 -0.065027 2.083329 18 1 0 -0.898293 -0.821452 -0.149006 19 1 0 -0.321980 0.765512 -0.658104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576422 0.000000 3 C 2.495443 1.530617 0.000000 4 C 2.921415 2.499299 1.566763 0.000000 5 C 2.511620 3.011565 2.651326 1.615904 0.000000 6 C 1.502814 2.451263 2.427404 2.341805 1.495146 7 C 2.435768 2.961378 2.440591 2.744972 2.404630 8 C 2.802793 2.476041 1.572054 2.593035 3.116272 9 O 3.915191 3.419944 2.457619 3.563526 4.251018 10 H 3.436122 3.926502 3.117939 3.067028 2.658758 11 H 3.472516 4.014259 3.394545 2.225074 1.089667 12 H 2.741020 3.333320 3.346078 2.259479 1.091620 13 H 3.885719 3.455240 2.192857 1.091653 2.217305 14 H 3.372492 2.741401 2.175935 1.093003 2.232282 15 H 3.479966 2.195620 1.090275 2.202852 3.598325 16 H 2.194484 1.091099 2.158252 2.675407 3.270692 17 H 2.220534 1.090244 2.181378 3.472355 4.043534 18 H 1.087927 2.207924 3.178535 3.877903 3.441229 19 H 1.090762 2.212045 3.286699 3.372009 2.733205 6 7 8 9 10 6 C 0.000000 7 C 1.363033 0.000000 8 C 2.344992 1.503524 0.000000 9 O 3.511328 2.451420 1.204453 0.000000 10 H 2.110882 1.091170 2.134451 2.781139 0.000000 11 H 2.176331 2.685647 3.571465 4.574697 2.481326 12 H 2.191603 3.365068 4.057917 5.227469 3.697741 13 H 3.037015 3.068156 2.852924 3.574678 3.030021 14 H 3.141771 3.768174 3.526428 4.453422 4.146529 15 H 3.514256 3.375859 2.178359 2.591297 3.933547 16 H 3.122176 3.872926 3.443003 4.373325 4.762774 17 H 3.257857 3.500840 2.765432 3.419969 4.518567 18 H 2.138835 2.677280 3.060193 3.996371 3.724910 19 H 2.158696 3.357829 3.839875 4.978303 4.255769 11 12 13 14 15 11 H 0.000000 12 H 1.778462 0.000000 13 H 2.317905 2.978669 0.000000 14 H 2.904845 2.386593 1.763998 0.000000 15 H 4.258709 4.242423 2.525128 2.516548 0.000000 16 H 4.326428 3.282815 3.693465 2.462613 2.577526 17 H 5.008506 4.398913 4.326196 3.719153 2.515612 18 H 4.286346 3.730736 4.763647 4.409537 4.088536 19 H 3.724401 2.512000 4.406587 3.553052 4.221262 16 17 18 19 16 H 0.000000 17 H 1.763783 0.000000 18 H 2.965637 2.363751 0.000000 19 H 2.329996 2.891990 1.763455 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.024682 1.102567 0.955526 2 6 0 -0.328483 1.607117 -0.365777 3 6 0 0.401549 0.404984 -0.969695 4 6 0 -0.679115 -0.665914 -1.343980 5 6 0 -1.577458 -1.118224 -0.079249 6 6 0 -0.814209 -0.385281 0.977021 7 6 0 0.469456 -0.811765 1.144873 8 6 0 1.365936 -0.121761 0.154517 9 8 0 2.564511 -0.169741 0.045776 10 1 0 0.662871 -1.885547 1.129526 11 1 0 -1.533665 -2.202506 0.019686 12 1 0 -2.618207 -0.809150 -0.193044 13 1 0 -0.194902 -1.552658 -1.757417 14 1 0 -1.326156 -0.248559 -2.119742 15 1 0 1.000100 0.670216 -1.841525 16 1 0 -1.089308 1.962810 -1.062285 17 1 0 0.355371 2.432382 -0.165996 18 1 0 -0.565480 1.560753 1.828901 19 1 0 -2.084667 1.359847 0.956273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5879537 1.6947565 1.6189575 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.0927996056 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.84D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000529 -0.000025 -0.000165 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) = -386.108364709 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0043 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 -0.000090072 0.000034540 0.000007675 2 6 -0.000016934 -0.000055908 0.000019173 3 6 0.000185314 0.000061614 -0.000017395 4 6 0.000106986 0.000057382 0.000124957 5 6 0.000043736 -0.000057978 -0.000110689 6 6 -0.000008212 0.000020461 -0.000153597 7 6 -0.000033790 -0.000040254 0.000385115 8 6 -0.000059895 -0.000051257 -0.000355690 9 8 0.000033416 0.000024347 0.000059972 10 1 0.000041540 -0.000057824 -0.000061863 11 1 0.000006484 -0.000003353 0.000001596 12 1 -0.000028766 0.000012734 0.000021815 13 1 0.000021361 -0.000010427 0.000016876 14 1 -0.000023567 0.000057143 -0.000015983 15 1 -0.000115875 -0.000049558 0.000057103 16 1 -0.000001959 0.000062029 -0.000022417 17 1 -0.000032843 0.000003879 0.000048472 18 1 -0.000010789 -0.000022431 -0.000011849 19 1 -0.000016134 0.000014861 0.000006728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385115 RMS 0.000089465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206643 RMS 0.000038934 Search for a local minimum. Step number 21 out of a maximum of 114 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 17 18 19 20 21 DE= -3.00D-06 DEPred=-2.62D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D+00 6.3630D-02 Trust test= 1.15D+00 RLast= 2.12D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00217 0.00539 0.01154 0.02309 0.02623 Eigenvalues --- 0.02972 0.03308 0.03529 0.03980 0.04564 Eigenvalues --- 0.05003 0.05016 0.05208 0.05809 0.05980 Eigenvalues --- 0.06470 0.06816 0.07071 0.07432 0.07600 Eigenvalues --- 0.08314 0.08481 0.09185 0.09701 0.09942 Eigenvalues --- 0.11122 0.13037 0.14479 0.17322 0.19571 Eigenvalues --- 0.23310 0.23754 0.24560 0.25570 0.25750 Eigenvalues --- 0.27862 0.28807 0.30558 0.31157 0.31548 Eigenvalues --- 0.31605 0.31900 0.32006 0.32032 0.32089 Eigenvalues --- 0.32726 0.33125 0.36580 0.40920 0.55034 Eigenvalues --- 1.01947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 RFO step: Lambda=-1.11435373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19266 -0.10175 -0.10086 -0.01235 0.03926 RFO-DIIS coefs: -0.01695 Iteration 1 RMS(Cart)= 0.00054993 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97901 0.00002 -0.00002 0.00005 0.00003 2.97904 R2 2.83991 0.00010 0.00008 0.00011 0.00019 2.84010 R3 2.05588 0.00002 0.00009 -0.00003 0.00006 2.05595 R4 2.06124 0.00001 0.00005 -0.00003 0.00002 2.06126 R5 2.89245 0.00005 -0.00010 0.00022 0.00013 2.89257 R6 2.06188 0.00006 0.00015 0.00002 0.00017 2.06205 R7 2.06026 0.00005 0.00009 0.00003 0.00012 2.06038 R8 2.96075 0.00006 -0.00027 0.00021 -0.00006 2.96069 R9 2.97075 0.00005 0.00004 0.00009 0.00013 2.97088 R10 2.06032 0.00003 0.00004 -0.00001 0.00003 2.06035 R11 3.05362 0.00013 0.00010 0.00045 0.00055 3.05417 R12 2.06293 0.00003 0.00012 -0.00005 0.00007 2.06300 R13 2.06548 0.00005 0.00014 -0.00002 0.00012 2.06560 R14 2.82542 0.00006 0.00015 0.00004 0.00020 2.82562 R15 2.05917 0.00001 0.00005 -0.00004 0.00002 2.05919 R16 2.06286 0.00001 0.00009 -0.00008 0.00001 2.06288 R17 2.57576 0.00013 0.00002 0.00012 0.00014 2.57590 R18 2.84125 -0.00021 -0.00040 -0.00048 -0.00089 2.84036 R19 2.06201 0.00008 0.00010 0.00004 0.00015 2.06216 R20 2.27609 0.00003 0.00002 0.00004 0.00006 2.27615 A1 1.84109 -0.00002 -0.00026 0.00006 -0.00023 1.84086 A2 1.93015 0.00001 0.00022 0.00003 0.00026 1.93040 A3 1.93291 -0.00000 -0.00000 -0.00004 -0.00004 1.93287 A4 1.92449 -0.00002 -0.00014 -0.00008 -0.00022 1.92427 A5 1.94939 0.00003 0.00036 -0.00007 0.00030 1.94969 A6 1.88630 -0.00000 -0.00016 0.00009 -0.00006 1.88623 A7 1.86499 0.00001 0.00020 0.00014 0.00032 1.86531 A8 1.90862 0.00000 -0.00018 -0.00023 -0.00041 1.90821 A9 1.94518 -0.00001 0.00009 0.00019 0.00029 1.94547 A10 1.91425 -0.00000 -0.00018 0.00006 -0.00012 1.91414 A11 1.94726 0.00000 0.00009 -0.00003 0.00007 1.94733 A12 1.88346 -0.00000 -0.00003 -0.00014 -0.00017 1.88329 A13 1.87770 0.00006 -0.00006 0.00005 -0.00002 1.87768 A14 1.84792 -0.00004 -0.00011 -0.00011 -0.00023 1.84769 A15 1.96740 -0.00005 -0.00018 -0.00032 -0.00052 1.96688 A16 1.94437 -0.00000 0.00033 -0.00012 0.00022 1.94458 A17 1.93255 0.00002 0.00046 0.00035 0.00082 1.93337 A18 1.89291 0.00001 -0.00042 0.00011 -0.00032 1.89259 A19 1.96904 -0.00007 -0.00009 -0.00028 -0.00037 1.96867 A20 1.91744 0.00001 0.00019 0.00016 0.00036 1.91780 A21 1.89323 0.00003 0.00003 -0.00003 0.00001 1.89324 A22 1.89193 0.00002 -0.00002 0.00026 0.00024 1.89217 A23 1.91058 0.00001 0.00001 -0.00027 -0.00026 1.91032 A24 1.87963 -0.00000 -0.00013 0.00018 0.00004 1.87967 A25 1.70310 0.00002 0.00003 0.00033 0.00036 1.70347 A26 1.90419 -0.00001 -0.00002 0.00004 0.00002 1.90421 A27 1.94893 -0.00002 0.00005 -0.00034 -0.00030 1.94863 A28 1.98573 0.00001 -0.00069 0.00027 -0.00041 1.98532 A29 2.00594 -0.00002 0.00056 -0.00043 0.00013 2.00607 A30 1.90659 0.00002 0.00005 0.00014 0.00019 1.90677 A31 1.98639 0.00003 0.00048 -0.00009 0.00039 1.98678 A32 2.03022 -0.00003 -0.00007 -0.00017 -0.00024 2.02998 A33 1.99805 -0.00002 -0.00038 -0.00004 -0.00041 1.99764 A34 1.91434 -0.00001 0.00011 0.00020 0.00031 1.91465 A35 2.06361 -0.00001 -0.00002 -0.00013 -0.00015 2.06346 A36 1.91416 0.00003 0.00012 0.00035 0.00047 1.91463 A37 1.83282 0.00007 -0.00010 0.00027 0.00018 1.83300 A38 2.16427 -0.00010 0.00013 -0.00043 -0.00030 2.16397 A39 2.25819 0.00003 0.00001 0.00016 0.00017 2.25837 D1 -0.11545 0.00002 -0.00010 0.00013 0.00003 -0.11542 D2 1.95529 0.00003 -0.00031 0.00016 -0.00015 1.95514 D3 -2.24695 0.00002 -0.00040 -0.00004 -0.00044 -2.24739 D4 1.96516 -0.00000 -0.00032 0.00009 -0.00023 1.96493 D5 -2.24728 0.00000 -0.00052 0.00012 -0.00041 -2.24768 D6 -0.16633 -0.00000 -0.00061 -0.00009 -0.00070 -0.16703 D7 -2.22737 -0.00000 -0.00037 0.00020 -0.00017 -2.22754 D8 -0.15662 0.00000 -0.00057 0.00023 -0.00034 -0.15697 D9 1.92432 -0.00000 -0.00067 0.00002 -0.00064 1.92368 D10 -1.20229 0.00000 0.00022 0.00013 0.00035 -1.20195 D11 1.17758 -0.00002 0.00011 -0.00025 -0.00014 1.17745 D12 2.99652 0.00001 0.00018 0.00010 0.00029 2.99681 D13 -0.90678 -0.00001 0.00007 -0.00027 -0.00020 -0.90698 D14 0.89884 0.00000 0.00024 0.00008 0.00032 0.89916 D15 -3.00446 -0.00002 0.00013 -0.00030 -0.00016 -3.00463 D16 1.10378 0.00002 0.00032 -0.00002 0.00030 1.10408 D17 -0.97700 0.00001 0.00002 0.00015 0.00017 -0.97682 D18 -3.04384 0.00006 0.00073 0.00026 0.00099 -3.04285 D19 -0.96329 0.00001 0.00053 0.00014 0.00066 -0.96263 D20 -3.04407 0.00000 0.00023 0.00031 0.00054 -3.04353 D21 1.17228 0.00005 0.00093 0.00041 0.00135 1.17363 D22 -3.04922 0.00001 0.00062 0.00029 0.00091 -3.04831 D23 1.15319 0.00001 0.00032 0.00046 0.00078 1.15397 D24 -0.91366 0.00005 0.00103 0.00057 0.00160 -0.91206 D25 -1.00468 -0.00001 -0.00065 0.00008 -0.00056 -1.00524 D26 -3.11774 -0.00000 -0.00070 -0.00018 -0.00087 -3.11861 D27 1.11506 -0.00002 -0.00067 -0.00046 -0.00113 1.11393 D28 1.01336 -0.00003 -0.00065 -0.00009 -0.00073 1.01264 D29 -1.09970 -0.00002 -0.00070 -0.00034 -0.00104 -1.10074 D30 3.13310 -0.00004 -0.00067 -0.00063 -0.00130 3.13181 D31 3.12153 0.00000 -0.00065 0.00022 -0.00043 3.12110 D32 1.00847 0.00001 -0.00070 -0.00004 -0.00074 1.00773 D33 -1.04191 -0.00001 -0.00067 -0.00032 -0.00100 -1.04291 D34 1.29307 0.00003 0.00009 -0.00037 -0.00029 1.29277 D35 -2.07975 0.00003 0.00024 -0.00029 -0.00007 -2.07982 D36 -0.74321 -0.00002 0.00005 -0.00031 -0.00025 -0.74346 D37 2.16716 -0.00001 0.00020 -0.00023 -0.00003 2.16713 D38 -2.87445 -0.00005 -0.00046 -0.00075 -0.00120 -2.87565 D39 0.03593 -0.00005 -0.00031 -0.00067 -0.00098 0.03495 D40 -0.12017 0.00002 0.00087 0.00003 0.00090 -0.11927 D41 -2.18761 0.00000 0.00162 -0.00044 0.00118 -2.18643 D42 1.98634 -0.00000 0.00154 -0.00041 0.00112 1.98746 D43 2.00734 0.00000 0.00104 0.00024 0.00128 2.00862 D44 -0.06010 -0.00001 0.00179 -0.00023 0.00156 -0.05854 D45 -2.16934 -0.00001 0.00171 -0.00021 0.00151 -2.16783 D46 -2.23006 0.00002 0.00087 0.00045 0.00132 -2.22873 D47 1.98569 0.00000 0.00163 -0.00002 0.00160 1.98730 D48 -0.12355 0.00000 0.00155 -0.00000 0.00155 -0.12200 D49 1.27574 -0.00001 -0.00050 -0.00014 -0.00065 1.27508 D50 -1.11851 0.00001 -0.00052 0.00028 -0.00024 -1.11875 D51 -3.00390 -0.00001 -0.00075 0.00018 -0.00057 -3.00447 D52 0.88504 0.00002 -0.00077 0.00060 -0.00016 0.88488 D53 -0.78728 0.00000 -0.00080 0.00024 -0.00057 -0.78785 D54 3.10166 0.00003 -0.00081 0.00066 -0.00016 3.10150 D55 -0.89237 -0.00000 -0.00008 -0.00012 -0.00020 -0.89256 D56 -3.10410 -0.00004 -0.00034 -0.00069 -0.00103 -3.10513 D57 1.48250 -0.00000 0.00016 -0.00051 -0.00034 1.48216 D58 -0.72923 -0.00004 -0.00009 -0.00109 -0.00117 -0.73041 D59 -0.33827 -0.00001 -0.00012 0.00027 0.00014 -0.33813 D60 3.05167 0.00001 -0.00030 0.00029 -0.00001 3.05165 D61 1.95536 0.00000 0.00003 0.00054 0.00057 1.95593 D62 -0.93788 0.00002 -0.00015 0.00056 0.00041 -0.93747 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002663 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-5.548840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086593 -0.104922 -0.044504 2 6 0 0.096866 0.309028 1.465513 3 6 0 1.447618 -0.250535 1.918669 4 6 0 2.559849 0.447647 1.064189 5 6 0 2.355904 0.233213 -0.524684 6 6 0 1.217347 -0.733114 -0.449319 7 6 0 1.524527 -1.922122 0.142256 8 6 0 1.390115 -1.795587 1.633932 9 8 0 1.493226 -2.641414 2.485244 10 1 0 2.480015 -2.388866 -0.102722 11 1 0 3.265785 -0.192664 -0.946748 12 1 0 2.129332 1.172837 -1.032050 13 1 0 3.540941 0.057458 1.341679 14 1 0 2.551095 1.516822 1.291306 15 1 0 1.628265 -0.102658 2.983673 16 1 0 0.105398 1.397410 1.543240 17 1 0 -0.719713 -0.064780 2.083766 18 1 0 -0.898418 -0.821620 -0.149101 19 1 0 -0.322634 0.765645 -0.657842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576440 0.000000 3 C 2.495807 1.530684 0.000000 4 C 2.922018 2.499312 1.566732 0.000000 5 C 2.512110 3.011625 2.651219 1.616197 0.000000 6 C 1.502916 2.451146 2.427606 2.342480 1.495252 7 C 2.435734 2.960955 2.440443 2.745479 2.404467 8 C 2.802885 2.475937 1.572123 2.593257 3.115831 9 O 3.915258 3.419763 2.457517 3.563618 4.250571 10 H 3.436170 3.926499 3.118385 3.068201 2.658713 11 H 3.472777 4.014069 3.394068 2.225357 1.089676 12 H 2.741941 3.333903 3.346261 2.259528 1.091627 13 H 3.886756 3.455471 2.193121 1.091691 2.217772 14 H 3.372216 2.740868 2.175958 1.093067 2.232391 15 H 3.480029 2.195331 1.090292 2.203430 3.598727 16 H 2.194264 1.091187 2.158292 2.675046 3.270542 17 H 2.220808 1.090308 2.181533 3.472412 4.043789 18 H 1.087960 2.208152 3.178946 3.878495 3.441562 19 H 1.090773 2.212039 3.287069 3.372717 2.734187 6 7 8 9 10 6 C 0.000000 7 C 1.363107 0.000000 8 C 2.344917 1.503056 0.000000 9 O 3.511321 2.451113 1.204486 0.000000 10 H 2.110919 1.091248 2.134439 2.781205 0.000000 11 H 2.176148 2.684946 3.570352 4.573501 2.480548 12 H 2.191790 3.365049 4.057764 5.227284 3.697616 13 H 3.038382 3.069736 2.853987 3.575582 3.032549 14 H 3.141794 3.768354 3.526659 4.453706 4.147622 15 H 3.514508 3.375628 2.178193 2.590743 3.934217 16 H 3.121835 3.872464 3.442958 4.373275 4.762761 17 H 3.258127 3.500828 2.765758 3.420135 4.518890 18 H 2.138791 2.677061 3.060262 3.996422 3.724544 19 H 2.159004 3.358013 3.840007 4.978392 4.256048 11 12 13 14 15 11 H 0.000000 12 H 1.778594 0.000000 13 H 2.318441 2.978473 0.000000 14 H 2.905514 2.386251 1.764108 0.000000 15 H 4.258848 4.243111 2.525889 2.517625 0.000000 16 H 4.326249 3.283118 3.693110 2.461537 2.577630 17 H 5.008450 4.399667 4.326525 3.718555 2.514810 18 H 4.286306 3.731586 4.764779 4.409334 4.088436 19 H 3.725395 2.513558 4.407587 3.552712 4.221444 16 17 18 19 16 H 0.000000 17 H 1.763797 0.000000 18 H 2.965765 2.364411 0.000000 19 H 2.329614 2.892006 1.763450 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.024795 1.103207 0.955157 2 6 0 -0.328582 1.606764 -0.366539 3 6 0 0.401497 0.404362 -0.970034 4 6 0 -0.679171 -0.666557 -1.344118 5 6 0 -1.577001 -1.118750 -0.078609 6 6 0 -0.814252 -0.384722 0.977419 7 6 0 0.469633 -0.810778 1.145280 8 6 0 1.365781 -0.121747 0.154659 9 8 0 2.564380 -0.169622 0.045776 10 1 0 0.663056 -1.884659 1.131465 11 1 0 -1.532206 -2.202919 0.021216 12 1 0 -2.617980 -0.810537 -0.192704 13 1 0 -0.195362 -1.553306 -1.758116 14 1 0 -1.326847 -0.248942 -2.119302 15 1 0 1.000560 0.669967 -1.841420 16 1 0 -1.089787 1.961807 -1.063104 17 1 0 0.355119 2.432475 -0.167728 18 1 0 -0.565526 1.561657 1.828400 19 1 0 -2.084723 1.360767 0.955795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5874812 1.6947113 1.6190999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.0821603278 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.85D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000258 -0.000017 -0.000053 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.108365448 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0043 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 -0.000026033 -0.000006871 -0.000001591 2 6 -0.000044180 0.000040513 0.000030081 3 6 0.000090223 0.000027972 -0.000018218 4 6 0.000053158 0.000042724 0.000062618 5 6 0.000015201 -0.000058695 -0.000068189 6 6 -0.000004957 0.000075098 -0.000073475 7 6 0.000025358 -0.000065470 0.000170031 8 6 -0.000076507 -0.000019135 -0.000178073 9 8 0.000040285 -0.000003946 0.000054177 10 1 0.000008294 -0.000029092 -0.000015020 11 1 0.000011336 0.000021480 0.000006235 12 1 -0.000023012 -0.000000289 0.000009877 13 1 -0.000009632 -0.000015432 0.000000880 14 1 -0.000015897 0.000008317 -0.000019663 15 1 -0.000048092 -0.000021592 0.000025139 16 1 -0.000000186 0.000010842 -0.000008622 17 1 0.000000210 -0.000010399 0.000008517 18 1 -0.000002365 -0.000002567 0.000009559 19 1 0.000006796 0.000006541 0.000005737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178073 RMS 0.000047059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107730 RMS 0.000018903 Search for a local minimum. Step number 22 out of a maximum of 114 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 17 18 19 20 21 22 DE= -7.39D-07 DEPred=-5.55D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.71D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00216 0.00581 0.01148 0.02215 0.02650 Eigenvalues --- 0.03017 0.03467 0.03543 0.03999 0.04457 Eigenvalues --- 0.04973 0.05014 0.05140 0.05310 0.05964 Eigenvalues --- 0.06467 0.06790 0.06921 0.07428 0.07601 Eigenvalues --- 0.08348 0.08485 0.09214 0.09660 0.09971 Eigenvalues --- 0.11144 0.13044 0.14593 0.17658 0.19690 Eigenvalues --- 0.22707 0.23864 0.24324 0.25128 0.25603 Eigenvalues --- 0.27339 0.27887 0.30628 0.31147 0.31555 Eigenvalues --- 0.31590 0.31892 0.32004 0.32034 0.32093 Eigenvalues --- 0.32564 0.33190 0.35385 0.40755 0.52597 Eigenvalues --- 1.01925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 RFO step: Lambda=-3.03748710D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56495 -0.61426 0.00655 0.05641 -0.00844 RFO-DIIS coefs: -0.00872 0.00352 Iteration 1 RMS(Cart)= 0.00024177 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97904 0.00001 -0.00001 -0.00000 -0.00001 2.97903 R2 2.84010 0.00004 0.00012 0.00006 0.00018 2.84028 R3 2.05595 0.00000 0.00002 -0.00001 0.00001 2.05596 R4 2.06126 0.00000 0.00001 -0.00002 -0.00000 2.06126 R5 2.89257 0.00003 0.00009 -0.00002 0.00007 2.89265 R6 2.06205 0.00001 0.00006 -0.00002 0.00004 2.06209 R7 2.06038 0.00001 0.00007 -0.00004 0.00003 2.06042 R8 2.96069 0.00002 0.00005 0.00000 0.00005 2.96074 R9 2.97088 0.00004 -0.00003 0.00024 0.00020 2.97108 R10 2.06035 0.00001 -0.00000 0.00002 0.00002 2.06037 R11 3.05417 0.00005 0.00027 0.00010 0.00037 3.05454 R12 2.06300 -0.00000 0.00003 -0.00005 -0.00002 2.06298 R13 2.06560 0.00000 0.00004 -0.00004 0.00000 2.06560 R14 2.82562 0.00001 0.00005 -0.00004 0.00001 2.82562 R15 2.05919 -0.00000 -0.00000 -0.00001 -0.00002 2.05917 R16 2.06288 0.00000 -0.00000 -0.00000 -0.00000 2.06288 R17 2.57590 0.00011 -0.00001 0.00021 0.00021 2.57611 R18 2.84036 -0.00009 -0.00042 -0.00014 -0.00056 2.83980 R19 2.06216 0.00002 0.00007 -0.00001 0.00006 2.06222 R20 2.27615 0.00004 0.00002 0.00007 0.00008 2.27623 A1 1.84086 0.00001 -0.00004 0.00007 0.00004 1.84090 A2 1.93040 -0.00001 0.00011 -0.00008 0.00004 1.93044 A3 1.93287 -0.00001 -0.00003 -0.00008 -0.00011 1.93276 A4 1.92427 -0.00000 -0.00004 0.00002 -0.00001 1.92425 A5 1.94969 0.00000 -0.00002 0.00001 -0.00000 1.94969 A6 1.88623 0.00001 0.00001 0.00005 0.00005 1.88629 A7 1.86531 -0.00001 0.00012 -0.00014 -0.00002 1.86530 A8 1.90821 0.00001 -0.00017 0.00009 -0.00008 1.90814 A9 1.94547 -0.00000 0.00013 -0.00005 0.00008 1.94555 A10 1.91414 0.00000 0.00000 0.00010 0.00010 1.91424 A11 1.94733 0.00000 0.00003 -0.00013 -0.00010 1.94723 A12 1.88329 0.00000 -0.00012 0.00014 0.00002 1.88331 A13 1.87768 0.00001 0.00011 -0.00007 0.00003 1.87771 A14 1.84769 -0.00000 -0.00021 0.00015 -0.00006 1.84764 A15 1.96688 -0.00003 -0.00021 -0.00003 -0.00023 1.96665 A16 1.94458 -0.00000 0.00004 0.00002 0.00006 1.94465 A17 1.93337 0.00002 0.00030 0.00014 0.00044 1.93381 A18 1.89259 -0.00000 -0.00005 -0.00022 -0.00027 1.89233 A19 1.96867 -0.00002 -0.00020 0.00006 -0.00014 1.96853 A20 1.91780 0.00000 0.00020 -0.00018 0.00002 1.91782 A21 1.89324 0.00000 0.00000 0.00010 0.00010 1.89334 A22 1.89217 0.00000 0.00015 -0.00012 0.00003 1.89220 A23 1.91032 0.00000 -0.00020 -0.00003 -0.00023 1.91008 A24 1.87967 0.00001 0.00005 0.00019 0.00024 1.87991 A25 1.70347 0.00000 0.00019 -0.00013 0.00005 1.70352 A26 1.90421 -0.00001 0.00001 -0.00004 -0.00003 1.90417 A27 1.94863 -0.00000 -0.00021 -0.00003 -0.00024 1.94839 A28 1.98532 0.00002 -0.00003 0.00032 0.00030 1.98562 A29 2.00607 -0.00001 -0.00009 -0.00014 -0.00022 2.00585 A30 1.90677 0.00000 0.00012 0.00001 0.00012 1.90690 A31 1.98678 0.00000 -0.00003 0.00007 0.00004 1.98682 A32 2.02998 -0.00001 -0.00005 -0.00001 -0.00006 2.02993 A33 1.99764 0.00000 -0.00009 0.00003 -0.00007 1.99758 A34 1.91465 -0.00002 0.00012 -0.00003 0.00008 1.91473 A35 2.06346 0.00000 -0.00015 0.00017 0.00003 2.06349 A36 1.91463 0.00002 0.00030 0.00007 0.00037 1.91501 A37 1.83300 0.00003 0.00014 -0.00002 0.00012 1.83312 A38 2.16397 -0.00005 -0.00025 -0.00005 -0.00030 2.16367 A39 2.25837 0.00001 0.00004 0.00002 0.00006 2.25843 D1 -0.11542 0.00000 0.00025 -0.00010 0.00015 -0.11527 D2 1.95514 0.00001 0.00023 -0.00001 0.00022 1.95537 D3 -2.24739 0.00001 0.00006 0.00019 0.00024 -2.24714 D4 1.96493 -0.00000 0.00025 -0.00007 0.00018 1.96511 D5 -2.24768 0.00000 0.00023 0.00002 0.00025 -2.24743 D6 -0.16703 0.00001 0.00005 0.00022 0.00027 -0.16676 D7 -2.22754 -0.00000 0.00031 -0.00011 0.00019 -2.22734 D8 -0.15697 0.00000 0.00029 -0.00003 0.00027 -0.15670 D9 1.92368 0.00001 0.00012 0.00017 0.00029 1.92397 D10 -1.20195 -0.00000 -0.00005 -0.00002 -0.00007 -1.20202 D11 1.17745 -0.00001 -0.00028 0.00009 -0.00019 1.17726 D12 2.99681 0.00000 -0.00014 0.00001 -0.00013 2.99668 D13 -0.90698 0.00000 -0.00037 0.00013 -0.00025 -0.90723 D14 0.89916 -0.00000 -0.00011 -0.00007 -0.00018 0.89898 D15 -3.00463 -0.00001 -0.00035 0.00004 -0.00030 -3.00493 D16 1.10408 0.00001 -0.00009 0.00013 0.00004 1.10412 D17 -0.97682 0.00000 -0.00008 0.00006 -0.00002 -0.97684 D18 -3.04285 0.00002 0.00023 0.00024 0.00047 -3.04238 D19 -0.96263 0.00000 0.00004 0.00005 0.00009 -0.96254 D20 -3.04353 -0.00000 0.00005 -0.00002 0.00003 -3.04350 D21 1.17363 0.00002 0.00035 0.00016 0.00051 1.17414 D22 -3.04831 -0.00000 0.00017 -0.00011 0.00006 -3.04825 D23 1.15397 -0.00001 0.00018 -0.00018 0.00000 1.15397 D24 -0.91206 0.00001 0.00048 0.00001 0.00049 -0.91157 D25 -1.00524 -0.00001 -0.00002 -0.00028 -0.00030 -1.00554 D26 -3.11861 -0.00001 -0.00022 -0.00004 -0.00026 -3.11887 D27 1.11393 -0.00002 -0.00040 -0.00022 -0.00062 1.11331 D28 1.01264 -0.00001 -0.00019 -0.00013 -0.00032 1.01232 D29 -1.10074 -0.00000 -0.00039 0.00011 -0.00028 -1.10101 D30 3.13181 -0.00002 -0.00056 -0.00007 -0.00063 3.13117 D31 3.12110 -0.00000 -0.00002 -0.00029 -0.00031 3.12079 D32 1.00773 0.00001 -0.00022 -0.00005 -0.00027 1.00746 D33 -1.04291 -0.00001 -0.00040 -0.00023 -0.00063 -1.04354 D34 1.29277 0.00002 -0.00003 0.00005 0.00002 1.29279 D35 -2.07982 0.00001 -0.00031 -0.00014 -0.00045 -2.08027 D36 -0.74346 0.00000 -0.00006 0.00004 -0.00002 -0.74348 D37 2.16713 -0.00000 -0.00033 -0.00016 -0.00049 2.16664 D38 -2.87565 -0.00002 -0.00042 -0.00001 -0.00043 -2.87608 D39 0.03495 -0.00002 -0.00069 -0.00021 -0.00090 0.03405 D40 -0.11927 0.00000 0.00013 0.00018 0.00032 -0.11896 D41 -2.18643 -0.00001 0.00007 -0.00010 -0.00003 -2.18645 D42 1.98746 -0.00001 0.00005 -0.00006 -0.00000 1.98746 D43 2.00862 -0.00000 0.00036 -0.00010 0.00027 2.00889 D44 -0.05854 -0.00002 0.00030 -0.00038 -0.00007 -0.05861 D45 -2.16783 -0.00001 0.00028 -0.00034 -0.00005 -2.16788 D46 -2.22873 0.00001 0.00040 0.00005 0.00045 -2.22829 D47 1.98730 -0.00001 0.00034 -0.00024 0.00011 1.98740 D48 -0.12200 -0.00000 0.00032 -0.00019 0.00013 -0.12187 D49 1.27508 -0.00001 -0.00011 -0.00013 -0.00024 1.27485 D50 -1.11875 0.00000 0.00010 -0.00023 -0.00012 -1.11887 D51 -3.00447 -0.00001 -0.00001 -0.00014 -0.00014 -3.00462 D52 0.88488 0.00000 0.00020 -0.00023 -0.00003 0.88485 D53 -0.78785 0.00000 0.00005 0.00004 0.00010 -0.78775 D54 3.10150 0.00001 0.00027 -0.00005 0.00021 3.10171 D55 -0.89256 0.00001 0.00004 0.00003 0.00006 -0.89250 D56 -3.10513 -0.00001 -0.00038 -0.00019 -0.00057 -3.10570 D57 1.48216 0.00000 -0.00017 0.00016 -0.00001 1.48215 D58 -0.73041 -0.00001 -0.00058 -0.00006 -0.00064 -0.73105 D59 -0.33813 -0.00000 -0.00002 0.00006 0.00004 -0.33809 D60 3.05165 0.00002 0.00033 0.00028 0.00061 3.05226 D61 1.95593 0.00000 0.00012 0.00032 0.00044 1.95636 D62 -0.93747 0.00002 0.00047 0.00054 0.00101 -0.93647 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.491877D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5764 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,18) 1.088 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0903 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5667 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5721 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0903 -DE/DX = 0.0 ! ! R11 R(4,5) 1.6162 -DE/DX = 0.0001 ! ! R12 R(4,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4953 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0916 -DE/DX = 0.0 ! ! R17 R(6,7) 1.3631 -DE/DX = 0.0001 ! ! R18 R(7,8) 1.5031 -DE/DX = -0.0001 ! ! R19 R(7,10) 1.0912 -DE/DX = 0.0 ! ! R20 R(8,9) 1.2045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.4734 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.604 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7452 -DE/DX = 0.0 ! ! A4 A(6,1,18) 110.2524 -DE/DX = 0.0 ! ! A5 A(6,1,19) 111.7089 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.0732 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8746 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.3326 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.4671 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.6721 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.5739 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.9044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.5831 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.8651 -DE/DX = 0.0 ! ! A15 A(2,3,15) 112.6941 -DE/DX = 0.0 ! ! A16 A(4,3,8) 111.4164 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.7737 -DE/DX = 0.0 ! ! A18 A(8,3,15) 108.4375 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7967 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.8818 -DE/DX = 0.0 ! ! A21 A(3,4,14) 108.4745 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.4133 -DE/DX = 0.0 ! ! A23 A(5,4,14) 109.453 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.6973 -DE/DX = 0.0 ! ! A25 A(4,5,6) 97.6014 -DE/DX = 0.0 ! ! A26 A(4,5,11) 109.1031 -DE/DX = 0.0 ! ! A27 A(4,5,12) 111.6484 -DE/DX = 0.0 ! ! A28 A(6,5,11) 113.7505 -DE/DX = 0.0 ! ! A29 A(6,5,12) 114.9394 -DE/DX = 0.0 ! ! A30 A(11,5,12) 109.2501 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.834 -DE/DX = 0.0 ! ! A32 A(1,6,7) 116.3094 -DE/DX = 0.0 ! ! A33 A(5,6,7) 114.4564 -DE/DX = 0.0 ! ! A34 A(6,7,8) 109.7015 -DE/DX = 0.0 ! ! A35 A(6,7,10) 118.2277 -DE/DX = 0.0 ! ! A36 A(8,7,10) 109.7004 -DE/DX = 0.0 ! ! A37 A(3,8,7) 105.0231 -DE/DX = 0.0 ! ! A38 A(3,8,9) 123.9865 -DE/DX = -0.0001 ! ! A39 A(7,8,9) 129.3948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.6133 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 112.0215 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -128.7659 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 112.5824 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -128.7828 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -9.5702 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -127.6285 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -8.9936 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 110.2189 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -68.8665 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 67.4627 -DE/DX = 0.0 ! ! D12 D(18,1,6,5) 171.7046 -DE/DX = 0.0 ! ! D13 D(18,1,6,7) -51.9662 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) 51.5182 -DE/DX = 0.0 ! ! D15 D(19,1,6,7) -172.1526 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 63.2589 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -55.9679 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -174.3426 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -55.1547 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) -174.3815 -DE/DX = 0.0 ! ! D21 D(16,2,3,15) 67.2438 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -174.6556 -DE/DX = 0.0 ! ! D23 D(17,2,3,8) 66.1176 -DE/DX = 0.0 ! ! D24 D(17,2,3,15) -52.2571 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -57.5961 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) -178.6833 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) 63.8236 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 58.0197 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) -63.0675 -DE/DX = 0.0 ! ! D30 D(8,3,4,14) 179.4394 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 178.826 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) 57.7388 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -59.7543 -DE/DX = 0.0 ! ! D34 D(2,3,8,7) 74.0704 -DE/DX = 0.0 ! ! D35 D(2,3,8,9) -119.1647 -DE/DX = 0.0 ! ! D36 D(4,3,8,7) -42.5973 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 124.1677 -DE/DX = 0.0 ! ! D38 D(15,3,8,7) -164.7624 -DE/DX = 0.0 ! ! D39 D(15,3,8,9) 2.0026 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -6.8339 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -125.2731 -DE/DX = 0.0 ! ! D42 D(3,4,5,12) 113.8731 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 115.0853 -DE/DX = 0.0 ! ! D44 D(13,4,5,11) -3.3539 -DE/DX = 0.0 ! ! D45 D(13,4,5,12) -124.2077 -DE/DX = 0.0 ! ! D46 D(14,4,5,6) -127.6971 -DE/DX = 0.0 ! ! D47 D(14,4,5,11) 113.8637 -DE/DX = 0.0 ! ! D48 D(14,4,5,12) -6.9901 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 73.0569 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -64.0996 -DE/DX = 0.0 ! ! D51 D(11,5,6,1) -172.1437 -DE/DX = 0.0 ! ! D52 D(11,5,6,7) 50.6998 -DE/DX = 0.0 ! ! D53 D(12,5,6,1) -45.1406 -DE/DX = 0.0 ! ! D54 D(12,5,6,7) 177.7029 -DE/DX = 0.0 ! ! D55 D(1,6,7,8) -51.14 -DE/DX = 0.0 ! ! D56 D(1,6,7,10) -177.9108 -DE/DX = 0.0 ! ! D57 D(5,6,7,8) 84.9217 -DE/DX = 0.0 ! ! D58 D(5,6,7,10) -41.8492 -DE/DX = 0.0 ! ! D59 D(6,7,8,3) -19.3733 -DE/DX = 0.0 ! ! D60 D(6,7,8,9) 174.8469 -DE/DX = 0.0 ! ! D61 D(10,7,8,3) 112.0665 -DE/DX = 0.0 ! ! D62 D(10,7,8,9) -53.7133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086593 -0.104922 -0.044504 2 6 0 0.096866 0.309028 1.465513 3 6 0 1.447618 -0.250535 1.918669 4 6 0 2.559849 0.447647 1.064189 5 6 0 2.355904 0.233213 -0.524684 6 6 0 1.217347 -0.733114 -0.449319 7 6 0 1.524527 -1.922122 0.142256 8 6 0 1.390115 -1.795587 1.633932 9 8 0 1.493226 -2.641414 2.485244 10 1 0 2.480015 -2.388866 -0.102722 11 1 0 3.265785 -0.192664 -0.946748 12 1 0 2.129332 1.172837 -1.032050 13 1 0 3.540941 0.057458 1.341679 14 1 0 2.551095 1.516822 1.291306 15 1 0 1.628265 -0.102658 2.983673 16 1 0 0.105398 1.397410 1.543240 17 1 0 -0.719713 -0.064780 2.083766 18 1 0 -0.898418 -0.821620 -0.149101 19 1 0 -0.322634 0.765645 -0.657842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576440 0.000000 3 C 2.495807 1.530684 0.000000 4 C 2.922018 2.499312 1.566732 0.000000 5 C 2.512110 3.011625 2.651219 1.616197 0.000000 6 C 1.502916 2.451146 2.427606 2.342480 1.495252 7 C 2.435734 2.960955 2.440443 2.745479 2.404467 8 C 2.802885 2.475937 1.572123 2.593257 3.115831 9 O 3.915258 3.419763 2.457517 3.563618 4.250571 10 H 3.436170 3.926499 3.118385 3.068201 2.658713 11 H 3.472777 4.014069 3.394068 2.225357 1.089676 12 H 2.741941 3.333903 3.346261 2.259528 1.091627 13 H 3.886756 3.455471 2.193121 1.091691 2.217772 14 H 3.372216 2.740868 2.175958 1.093067 2.232391 15 H 3.480029 2.195331 1.090292 2.203430 3.598727 16 H 2.194264 1.091187 2.158292 2.675046 3.270542 17 H 2.220808 1.090308 2.181533 3.472412 4.043789 18 H 1.087960 2.208152 3.178946 3.878495 3.441562 19 H 1.090773 2.212039 3.287069 3.372717 2.734187 6 7 8 9 10 6 C 0.000000 7 C 1.363107 0.000000 8 C 2.344917 1.503056 0.000000 9 O 3.511321 2.451113 1.204486 0.000000 10 H 2.110919 1.091248 2.134439 2.781205 0.000000 11 H 2.176148 2.684946 3.570352 4.573501 2.480548 12 H 2.191790 3.365049 4.057764 5.227284 3.697616 13 H 3.038382 3.069736 2.853987 3.575582 3.032549 14 H 3.141794 3.768354 3.526659 4.453706 4.147622 15 H 3.514508 3.375628 2.178193 2.590743 3.934217 16 H 3.121835 3.872464 3.442958 4.373275 4.762761 17 H 3.258127 3.500828 2.765758 3.420135 4.518890 18 H 2.138791 2.677061 3.060262 3.996422 3.724544 19 H 2.159004 3.358013 3.840007 4.978392 4.256048 11 12 13 14 15 11 H 0.000000 12 H 1.778594 0.000000 13 H 2.318441 2.978473 0.000000 14 H 2.905514 2.386251 1.764108 0.000000 15 H 4.258848 4.243111 2.525889 2.517625 0.000000 16 H 4.326249 3.283118 3.693110 2.461537 2.577630 17 H 5.008450 4.399667 4.326525 3.718555 2.514810 18 H 4.286306 3.731586 4.764779 4.409334 4.088436 19 H 3.725395 2.513558 4.407587 3.552712 4.221444 16 17 18 19 16 H 0.000000 17 H 1.763797 0.000000 18 H 2.965765 2.364411 0.000000 19 H 2.329614 2.892006 1.763450 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.024795 1.103207 0.955157 2 6 0 -0.328582 1.606764 -0.366539 3 6 0 0.401497 0.404362 -0.970034 4 6 0 -0.679171 -0.666557 -1.344118 5 6 0 -1.577001 -1.118750 -0.078609 6 6 0 -0.814252 -0.384722 0.977419 7 6 0 0.469633 -0.810778 1.145280 8 6 0 1.365781 -0.121747 0.154659 9 8 0 2.564380 -0.169622 0.045776 10 1 0 0.663056 -1.884659 1.131465 11 1 0 -1.532206 -2.202919 0.021216 12 1 0 -2.617980 -0.810537 -0.192704 13 1 0 -0.195362 -1.553306 -1.758116 14 1 0 -1.326847 -0.248942 -2.119302 15 1 0 1.000560 0.669967 -1.841420 16 1 0 -1.089787 1.961807 -1.063104 17 1 0 0.355119 2.432475 -0.167728 18 1 0 -0.565526 1.561657 1.828400 19 1 0 -2.084723 1.360767 0.955795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5874812 1.6947113 1.6190999 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11688 -10.26648 -10.20790 -10.20096 -10.19860 Alpha occ. eigenvalues -- -10.19714 -10.19285 -10.18616 -10.16750 -1.04983 Alpha occ. eigenvalues -- -0.89188 -0.77770 -0.76140 -0.73586 -0.63792 Alpha occ. eigenvalues -- -0.60524 -0.57526 -0.52315 -0.50696 -0.48449 Alpha occ. eigenvalues -- -0.46568 -0.42969 -0.42713 -0.42321 -0.40715 Alpha occ. eigenvalues -- -0.40149 -0.37559 -0.37240 -0.36340 -0.34862 Alpha occ. eigenvalues -- -0.32837 -0.25458 -0.23023 Alpha virt. eigenvalues -- -0.08564 -0.00896 -0.00042 0.01354 0.01618 Alpha virt. eigenvalues -- 0.02024 0.03676 0.03871 0.04380 0.04998 Alpha virt. eigenvalues -- 0.05505 0.07079 0.08662 0.09008 0.09530 Alpha virt. eigenvalues -- 0.09652 0.09776 0.10493 0.12325 0.12794 Alpha virt. eigenvalues -- 0.13444 0.13687 0.13851 0.14576 0.14766 Alpha virt. eigenvalues -- 0.15115 0.15533 0.16207 0.17307 0.17788 Alpha virt. eigenvalues -- 0.18271 0.18486 0.19180 0.20102 0.20913 Alpha virt. eigenvalues -- 0.21064 0.21716 0.22330 0.22961 0.23498 Alpha virt. eigenvalues -- 0.23980 0.25030 0.25568 0.27360 0.27411 Alpha virt. eigenvalues -- 0.29740 0.30515 0.30731 0.31675 0.32238 Alpha virt. eigenvalues -- 0.32627 0.33154 0.33787 0.35308 0.36258 Alpha virt. eigenvalues -- 0.38229 0.39127 0.40278 0.42944 0.43605 Alpha virt. eigenvalues -- 0.44564 0.46330 0.46378 0.47044 0.48835 Alpha virt. eigenvalues -- 0.49536 0.51249 0.53970 0.55087 0.55545 Alpha virt. eigenvalues -- 0.56604 0.58204 0.59828 0.61378 0.61743 Alpha virt. eigenvalues -- 0.62740 0.63319 0.63844 0.64112 0.64770 Alpha virt. eigenvalues -- 0.65383 0.65611 0.66521 0.67761 0.69013 Alpha virt. eigenvalues -- 0.69561 0.70533 0.71587 0.72371 0.73604 Alpha virt. eigenvalues -- 0.74004 0.74999 0.77673 0.80537 0.82075 Alpha virt. eigenvalues -- 0.82296 0.86725 0.87973 0.91071 0.91609 Alpha virt. eigenvalues -- 0.96427 0.97107 0.98313 1.01404 1.03278 Alpha virt. eigenvalues -- 1.06795 1.08412 1.10768 1.12015 1.13390 Alpha virt. eigenvalues -- 1.14576 1.16757 1.17576 1.18455 1.19731 Alpha virt. eigenvalues -- 1.20421 1.22104 1.23831 1.24616 1.27533 Alpha virt. eigenvalues -- 1.28801 1.29732 1.30937 1.31907 1.34194 Alpha virt. eigenvalues -- 1.35070 1.36389 1.37126 1.37934 1.39092 Alpha virt. eigenvalues -- 1.41104 1.41471 1.43303 1.44356 1.45574 Alpha virt. eigenvalues -- 1.46898 1.50509 1.53724 1.56900 1.59781 Alpha virt. eigenvalues -- 1.61235 1.66496 1.69234 1.72043 1.74458 Alpha virt. eigenvalues -- 1.77430 1.81152 1.85055 1.87326 1.88207 Alpha virt. eigenvalues -- 1.88840 1.89409 1.93450 1.96288 1.97698 Alpha virt. eigenvalues -- 2.00225 2.04408 2.07794 2.10829 2.15899 Alpha virt. eigenvalues -- 2.19671 2.20826 2.22111 2.24503 2.28075 Alpha virt. eigenvalues -- 2.30523 2.32548 2.34651 2.35104 2.39909 Alpha virt. eigenvalues -- 2.40434 2.42672 2.47827 2.50427 2.52336 Alpha virt. eigenvalues -- 2.59697 2.60509 2.62457 2.63278 2.71276 Alpha virt. eigenvalues -- 2.72585 2.75967 2.77289 2.80057 2.82846 Alpha virt. eigenvalues -- 2.85438 2.86378 2.88774 2.90407 2.91013 Alpha virt. eigenvalues -- 2.94004 2.96467 2.99818 3.01803 3.07060 Alpha virt. eigenvalues -- 3.10933 3.16920 3.17311 3.21904 3.27985 Alpha virt. eigenvalues -- 3.30258 3.33981 3.36800 3.38782 3.40304 Alpha virt. eigenvalues -- 3.42092 3.42973 3.45369 3.46500 3.47086 Alpha virt. eigenvalues -- 3.51559 3.51681 3.52567 3.53548 3.55454 Alpha virt. eigenvalues -- 3.56100 3.58811 3.60692 3.61776 3.63395 Alpha virt. eigenvalues -- 3.63913 3.64717 3.65842 3.67717 3.70611 Alpha virt. eigenvalues -- 3.71323 3.71608 3.73611 3.76208 3.77254 Alpha virt. eigenvalues -- 3.78841 3.83189 3.83706 3.86995 3.92283 Alpha virt. eigenvalues -- 3.95020 3.97774 4.01613 4.03062 4.08346 Alpha virt. eigenvalues -- 4.17681 4.22550 4.24117 4.26850 4.29840 Alpha virt. eigenvalues -- 4.34848 4.37756 4.39854 4.41205 4.43632 Alpha virt. eigenvalues -- 4.57977 4.67598 4.90007 5.12884 5.31554 Alpha virt. eigenvalues -- 6.04082 6.83032 6.84513 7.08522 7.24973 Alpha virt. eigenvalues -- 7.25973 23.76429 23.87260 23.95575 24.00739 Alpha virt. eigenvalues -- 24.02452 24.07708 24.12468 24.20287 50.04955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.863396 -0.195800 0.516977 -0.281437 0.102858 -0.199299 2 C -0.195800 5.656934 -0.395792 0.222129 -0.256681 0.414877 3 C 0.516977 -0.395792 6.065110 -0.222230 0.298254 -0.609680 4 C -0.281437 0.222129 -0.222230 5.514576 -0.005482 0.394885 5 C 0.102858 -0.256681 0.298254 -0.005482 5.521073 0.098047 6 C -0.199299 0.414877 -0.609680 0.394885 0.098047 5.504399 7 C 0.144359 -0.097632 0.020360 -0.306429 0.011076 -0.213678 8 C -0.227088 0.095965 0.078295 0.118822 -0.084861 0.382446 9 O 0.009246 -0.084860 0.126749 -0.063293 0.009442 -0.011187 10 H 0.013734 -0.006475 0.016559 0.009715 -0.005381 -0.059831 11 H 0.018997 -0.003096 0.007610 -0.024637 0.387280 -0.044717 12 H -0.022374 0.014654 -0.007886 -0.039622 0.405251 -0.071849 13 H -0.012335 0.024161 -0.035407 0.400696 -0.044296 -0.011352 14 H 0.003795 0.008003 -0.075038 0.457350 -0.076383 0.011117 15 H -0.010964 -0.000930 0.393137 -0.014763 0.004845 0.017121 16 H -0.086605 0.473114 -0.093565 0.016207 0.002170 0.023663 17 H -0.029616 0.386344 -0.034506 0.022929 -0.003314 -0.000592 18 H 0.400107 -0.023775 -0.002743 -0.002145 0.014253 -0.046398 19 H 0.434237 -0.055983 0.015410 0.005009 -0.013290 -0.060457 7 8 9 10 11 12 1 C 0.144359 -0.227088 0.009246 0.013734 0.018997 -0.022374 2 C -0.097632 0.095965 -0.084860 -0.006475 -0.003096 0.014654 3 C 0.020360 0.078295 0.126749 0.016559 0.007610 -0.007886 4 C -0.306429 0.118822 -0.063293 0.009715 -0.024637 -0.039622 5 C 0.011076 -0.084861 0.009442 -0.005381 0.387280 0.405251 6 C -0.213678 0.382446 -0.011187 -0.059831 -0.044717 -0.071849 7 C 6.294091 -0.192930 -0.131572 0.416339 0.029787 0.070161 8 C -0.192930 5.288963 0.445349 -0.050518 -0.015239 -0.012399 9 O -0.131572 0.445349 8.129363 -0.002055 -0.000218 -0.000071 10 H 0.416339 -0.050518 -0.002055 0.561686 0.000636 0.000230 11 H 0.029787 -0.015239 -0.000218 0.000636 0.579516 -0.037883 12 H 0.070161 -0.012399 -0.000071 0.000230 -0.037883 0.606093 13 H 0.032754 -0.006996 0.001833 -0.001945 -0.015903 0.006092 14 H 0.017988 0.002160 -0.000796 0.000020 0.004667 -0.010248 15 H 0.000707 -0.044368 -0.005781 -0.000419 -0.000054 -0.000088 16 H -0.007793 0.015170 -0.000336 0.000126 -0.000146 -0.000399 17 H 0.015454 -0.005554 0.001604 0.000047 0.000111 -0.000068 18 H 0.009153 -0.002932 0.000386 0.000011 -0.000488 0.000699 19 H 0.026123 -0.002687 -0.000001 -0.000368 0.000330 0.002342 13 14 15 16 17 18 1 C -0.012335 0.003795 -0.010964 -0.086605 -0.029616 0.400107 2 C 0.024161 0.008003 -0.000930 0.473114 0.386344 -0.023775 3 C -0.035407 -0.075038 0.393137 -0.093565 -0.034506 -0.002743 4 C 0.400696 0.457350 -0.014763 0.016207 0.022929 -0.002145 5 C -0.044296 -0.076383 0.004845 0.002170 -0.003314 0.014253 6 C -0.011352 0.011117 0.017121 0.023663 -0.000592 -0.046398 7 C 0.032754 0.017988 0.000707 -0.007793 0.015454 0.009153 8 C -0.006996 0.002160 -0.044368 0.015170 -0.005554 -0.002932 9 O 0.001833 -0.000796 -0.005781 -0.000336 0.001604 0.000386 10 H -0.001945 0.000020 -0.000419 0.000126 0.000047 0.000011 11 H -0.015903 0.004667 -0.000054 -0.000146 0.000111 -0.000488 12 H 0.006092 -0.010248 -0.000088 -0.000399 -0.000068 0.000699 13 H 0.586271 -0.037377 -0.003538 0.000102 -0.000536 0.000162 14 H -0.037377 0.583229 -0.003340 0.001634 0.000185 -0.000068 15 H -0.003538 -0.003340 0.571297 -0.003688 -0.003938 -0.000132 16 H 0.000102 0.001634 -0.003688 0.604109 -0.039283 0.006527 17 H -0.000536 0.000185 -0.003938 -0.039283 0.586380 -0.014455 18 H 0.000162 -0.000068 -0.000132 0.006527 -0.014455 0.575547 19 H -0.000060 -0.000468 -0.000036 -0.017539 0.005353 -0.039721 19 1 C 0.434237 2 C -0.055983 3 C 0.015410 4 C 0.005009 5 C -0.013290 6 C -0.060457 7 C 0.026123 8 C -0.002687 9 O -0.000001 10 H -0.000368 11 H 0.000330 12 H 0.002342 13 H -0.000060 14 H -0.000468 15 H -0.000036 16 H -0.017539 17 H 0.005353 18 H -0.039721 19 H 0.595349 Mulliken charges: 1 1 C -0.442188 2 C -0.175155 3 C -0.061614 4 C -0.202280 5 C -0.364861 6 C 0.482486 7 C -0.138317 8 C 0.218400 9 O -0.423803 10 H 0.107891 11 H 0.113448 12 H 0.097363 13 H 0.117674 14 H 0.113568 15 H 0.104935 16 H 0.106531 17 H 0.113454 18 H 0.126011 19 H 0.106457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.209720 2 C 0.044831 3 C 0.043320 4 C 0.028962 5 C -0.154049 6 C 0.482486 7 C -0.030427 8 C 0.218400 9 O -0.423803 Electronic spatial extent (au): = 957.4807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0994 Y= 0.4240 Z= -1.4372 Tot= 4.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9993 YY= -50.8266 ZZ= -56.0773 XY= 0.4887 XZ= -0.3180 YZ= 1.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0315 YY= 6.1411 ZZ= 0.8904 XY= 0.4887 XZ= -0.3180 YZ= 1.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.2803 YYY= -3.0281 ZZZ= -11.0444 XYY= 3.2283 XXY= 3.6123 XXZ= -3.0366 XZZ= 1.7866 YZZ= 3.5744 YYZ= 0.0666 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -667.8782 YYYY= -362.7612 ZZZZ= -350.3387 XXXY= 1.3473 XXXZ= -0.9074 YYYX= 0.5099 YYYZ= 1.9425 ZZZX= -1.9976 ZZZY= 7.7827 XXYY= -157.8379 XXZZ= -156.4680 YYZZ= -117.6290 XXYZ= 1.0408 YYXZ= 1.1877 ZZXY= -1.9223 N-N= 4.540821603278D+02 E-N=-1.806138335944D+03 KE= 3.844387645417D+02 B after Tr= 0.066726 0.034889 0.137058 Rot= 0.999857 0.002614 -0.011801 -0.011799 Ang= 1.94 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 C,6,B6,1,A5,2,D4,0 C,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,5,B10,6,A9,1,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,5,A11,6,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,6,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.57644022 B2=1.53068358 B3=1.56673217 B4=1.61619665 B5=1.50291611 B6=1.36310697 B7=1.57212262 B8=1.20448551 B9=1.09124831 B10=1.08967576 B11=1.09162747 B12=1.0916914 B13=1.09306676 B14=1.09029154 B15=1.0911874 B16=1.09030821 B17=1.08796004 B18=1.09077329 A1=106.87458103 A2=107.58307809 A3=112.79669122 A4=105.47343409 A5=116.30935191 A6=111.41638362 A7=123.98652139 A8=109.70035733 A9=113.75052159 A10=114.93938624 A11=108.41326487 A12=109.45304928 A13=110.77371571 A14=109.33257061 A15=111.46712496 A16=110.60399108 A17=110.74519888 D1=63.25892243 D2=-57.59608126 D3=-6.61332632 D4=67.46271923 D5=58.01974557 D6=124.16765182 D7=112.06651097 D8=-172.14366387 D9=-45.14056342 D10=115.08529171 D11=-127.69708671 D12=178.82603394 D13=112.02153926 D14=-128.76589626 D15=112.5823699 D16=-127.62848108 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H10O1\ESSELMAN\07-Apr -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H10O anti-bredt olefin\\0, 1\C,-0.0865927089,-0.1049222148,-0.0445043129\C,0.0968659142,0.3090282 167,1.4655128227\C,1.4476180909,-0.2505345436,1.9186687377\C,2.5598489 313,0.4476465226,1.0641891024\C,2.3559039328,0.2332126919,-0.524683514 6\C,1.2173466358,-0.7331135061,-0.4493187331\C,1.5245268375,-1.9221217 39,0.1422557377\C,1.39011495,-1.7955873326,1.6339323623\O,1.4932261982 ,-2.6414136472,2.4852438498\H,2.4800154821,-2.3888660808,-0.1027218943 \H,3.2657850674,-0.1926639561,-0.9467482727\H,2.1293322712,1.172837432 5,-1.032050415\H,3.5409412649,0.0574575699,1.3416788075\H,2.5510952064 ,1.5168220052,1.2913060496\H,1.6282646974,-0.1026577213,2.9836733841\H ,0.1053976898,1.397410336,1.5432400632\H,-0.7197134374,-0.0647802144,2 .0837663318\H,-0.898418348,-0.8216199727,-0.1491011902\H,-0.3226335216 ,0.7656453374,-0.6578420959\\Version=ES64L-G16RevC.01\State=1-A\HF=-38 6.1083654\RMSD=5.428e-09\RMSF=4.706e-05\Dipole=0.1060332,1.5892902,-0. 6416359\Quadrupole=4.3212734,-2.9022881,-1.4189853,-0.5840195,-1.08609 84,2.9974067\PG=C01 [X(C8H10O1)]\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 3 hours 10 minutes 30.9 seconds. Elapsed time: 0 days 0 hours 12 minutes 5.9 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 08:02:14 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-1704971/240061/Gau-183900.chk" ------------------------ C8H10O anti-bredt olefin ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0865927089,-0.1049222148,-0.0445043129 C,0,0.0968659142,0.3090282167,1.4655128227 C,0,1.4476180909,-0.2505345436,1.9186687377 C,0,2.5598489313,0.4476465226,1.0641891024 C,0,2.3559039328,0.2332126919,-0.5246835146 C,0,1.2173466358,-0.7331135061,-0.4493187331 C,0,1.5245268375,-1.922121739,0.1422557377 C,0,1.39011495,-1.7955873326,1.6339323623 O,0,1.4932261982,-2.6414136472,2.4852438498 H,0,2.4800154821,-2.3888660808,-0.1027218943 H,0,3.2657850674,-0.1926639561,-0.9467482727 H,0,2.1293322712,1.1728374325,-1.032050415 H,0,3.5409412649,0.0574575699,1.3416788075 H,0,2.5510952064,1.5168220052,1.2913060496 H,0,1.6282646974,-0.1026577213,2.9836733841 H,0,0.1053976898,1.397410336,1.5432400632 H,0,-0.7197134374,-0.0647802144,2.0837663318 H,0,-0.898418348,-0.8216199727,-0.1491011902 H,0,-0.3226335216,0.7656453374,-0.6578420959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5764 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5029 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5307 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5667 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5721 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0903 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.6162 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4953 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.3631 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5031 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0912 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.2045 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.4734 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.604 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7452 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 110.2524 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 111.7089 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.0732 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8746 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.3326 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 111.4671 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.6721 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 111.5739 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.9044 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.5831 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 105.8651 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 112.6941 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 111.4164 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 110.7737 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 108.4375 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.7967 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.8818 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 108.4745 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 108.4133 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 109.453 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 107.6973 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 97.6014 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 109.1031 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 111.6484 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 113.7505 calculate D2E/DX2 analytically ! ! A29 A(6,5,12) 114.9394 calculate D2E/DX2 analytically ! ! A30 A(11,5,12) 109.2501 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.834 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 116.3094 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 114.4564 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 109.7015 calculate D2E/DX2 analytically ! ! A35 A(6,7,10) 118.2277 calculate D2E/DX2 analytically ! ! A36 A(8,7,10) 109.7004 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 105.0231 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 123.9865 calculate D2E/DX2 analytically ! ! A39 A(7,8,9) 129.3948 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.6133 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 112.0215 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -128.7659 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 112.5824 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -128.7828 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -9.5702 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -127.6285 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -8.9936 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 110.2189 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -68.8665 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 67.4627 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,5) 171.7046 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,7) -51.9662 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) 51.5182 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,7) -172.1526 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 63.2589 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -55.9679 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,15) -174.3426 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -55.1547 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,8) -174.3815 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,15) 67.2438 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -174.6556 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,8) 66.1176 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,15) -52.2571 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -57.5961 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -178.6833 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,14) 63.8236 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 58.0197 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,13) -63.0675 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,14) 179.4394 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 178.826 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) 57.7388 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -59.7543 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,7) 74.0704 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,9) -119.1647 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,7) -42.5973 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,9) 124.1677 calculate D2E/DX2 analytically ! ! D38 D(15,3,8,7) -164.7624 calculate D2E/DX2 analytically ! ! D39 D(15,3,8,9) 2.0026 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -6.8339 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -125.2731 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,12) 113.8731 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,6) 115.0853 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,11) -3.3539 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,12) -124.2077 calculate D2E/DX2 analytically ! ! D46 D(14,4,5,6) -127.6971 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,11) 113.8637 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,12) -6.9901 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) 73.0569 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) -64.0996 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) -172.1437 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,7) 50.6998 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,1) -45.1406 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,7) 177.7029 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,8) -51.14 calculate D2E/DX2 analytically ! ! D56 D(1,6,7,10) -177.9108 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,8) 84.9217 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,10) -41.8492 calculate D2E/DX2 analytically ! ! D59 D(6,7,8,3) -19.3733 calculate D2E/DX2 analytically ! ! D60 D(6,7,8,9) 174.8469 calculate D2E/DX2 analytically ! ! D61 D(10,7,8,3) 112.0665 calculate D2E/DX2 analytically ! ! D62 D(10,7,8,9) -53.7133 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 -0.086593 -0.104922 -0.044504 2 6 0 0.096866 0.309028 1.465513 3 6 0 1.447618 -0.250535 1.918669 4 6 0 2.559849 0.447647 1.064189 5 6 0 2.355904 0.233213 -0.524684 6 6 0 1.217347 -0.733114 -0.449319 7 6 0 1.524527 -1.922122 0.142256 8 6 0 1.390115 -1.795587 1.633932 9 8 0 1.493226 -2.641414 2.485244 10 1 0 2.480015 -2.388866 -0.102722 11 1 0 3.265785 -0.192664 -0.946748 12 1 0 2.129332 1.172837 -1.032050 13 1 0 3.540941 0.057458 1.341679 14 1 0 2.551095 1.516822 1.291306 15 1 0 1.628265 -0.102658 2.983673 16 1 0 0.105398 1.397410 1.543240 17 1 0 -0.719713 -0.064780 2.083766 18 1 0 -0.898418 -0.821620 -0.149101 19 1 0 -0.322634 0.765645 -0.657842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576440 0.000000 3 C 2.495807 1.530684 0.000000 4 C 2.922018 2.499312 1.566732 0.000000 5 C 2.512110 3.011625 2.651219 1.616197 0.000000 6 C 1.502916 2.451146 2.427606 2.342480 1.495252 7 C 2.435734 2.960955 2.440443 2.745479 2.404467 8 C 2.802885 2.475937 1.572123 2.593257 3.115831 9 O 3.915258 3.419763 2.457517 3.563618 4.250571 10 H 3.436170 3.926499 3.118385 3.068201 2.658713 11 H 3.472777 4.014069 3.394068 2.225357 1.089676 12 H 2.741941 3.333903 3.346261 2.259528 1.091627 13 H 3.886756 3.455471 2.193121 1.091691 2.217772 14 H 3.372216 2.740868 2.175958 1.093067 2.232391 15 H 3.480029 2.195331 1.090292 2.203430 3.598727 16 H 2.194264 1.091187 2.158292 2.675046 3.270542 17 H 2.220808 1.090308 2.181533 3.472412 4.043789 18 H 1.087960 2.208152 3.178946 3.878495 3.441562 19 H 1.090773 2.212039 3.287069 3.372717 2.734187 6 7 8 9 10 6 C 0.000000 7 C 1.363107 0.000000 8 C 2.344917 1.503056 0.000000 9 O 3.511321 2.451113 1.204486 0.000000 10 H 2.110919 1.091248 2.134439 2.781205 0.000000 11 H 2.176148 2.684946 3.570352 4.573501 2.480548 12 H 2.191790 3.365049 4.057764 5.227284 3.697616 13 H 3.038382 3.069736 2.853987 3.575582 3.032549 14 H 3.141794 3.768354 3.526659 4.453706 4.147622 15 H 3.514508 3.375628 2.178193 2.590743 3.934217 16 H 3.121835 3.872464 3.442958 4.373275 4.762761 17 H 3.258127 3.500828 2.765758 3.420135 4.518890 18 H 2.138791 2.677061 3.060262 3.996422 3.724544 19 H 2.159004 3.358013 3.840007 4.978392 4.256048 11 12 13 14 15 11 H 0.000000 12 H 1.778594 0.000000 13 H 2.318441 2.978473 0.000000 14 H 2.905514 2.386251 1.764108 0.000000 15 H 4.258848 4.243111 2.525889 2.517625 0.000000 16 H 4.326249 3.283118 3.693110 2.461537 2.577630 17 H 5.008450 4.399667 4.326525 3.718555 2.514810 18 H 4.286306 3.731586 4.764779 4.409334 4.088436 19 H 3.725395 2.513558 4.407587 3.552712 4.221444 16 17 18 19 16 H 0.000000 17 H 1.763797 0.000000 18 H 2.965765 2.364411 0.000000 19 H 2.329614 2.892006 1.763450 0.000000 Stoichiometry C8H10O Framework group C1[X(C8H10O)] Deg. of freedom 51 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 -1.024795 1.103207 0.955157 2 6 0 -0.328582 1.606764 -0.366539 3 6 0 0.401497 0.404362 -0.970034 4 6 0 -0.679171 -0.666557 -1.344118 5 6 0 -1.577001 -1.118750 -0.078609 6 6 0 -0.814252 -0.384722 0.977419 7 6 0 0.469633 -0.810778 1.145280 8 6 0 1.365781 -0.121747 0.154659 9 8 0 2.564380 -0.169622 0.045776 10 1 0 0.663056 -1.884659 1.131465 11 1 0 -1.532206 -2.202919 0.021216 12 1 0 -2.617980 -0.810537 -0.192704 13 1 0 -0.195362 -1.553306 -1.758116 14 1 0 -1.326847 -0.248942 -2.119302 15 1 0 1.000560 0.669967 -1.841420 16 1 0 -1.089787 1.961807 -1.063104 17 1 0 0.355119 2.432475 -0.167728 18 1 0 -0.565526 1.561657 1.828400 19 1 0 -2.084723 1.360767 0.955795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5874812 1.6947113 1.6190999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.0821603278 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 303 RedAO= T EigKep= 6.85D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240061/Gau-183900.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) = -386.108365448 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 303 NOA= 33 NOB= 33 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.74914808D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1079044434. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.49D-14 1.67D-09 XBig12= 1.68D+02 8.01D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.49D-14 1.67D-09 XBig12= 6.08D+01 1.03D+00. 57 vectors produced by pass 2 Test12= 1.49D-14 1.67D-09 XBig12= 1.16D+00 1.26D-01. 57 vectors produced by pass 3 Test12= 1.49D-14 1.67D-09 XBig12= 4.78D-03 1.09D-02. 57 vectors produced by pass 4 Test12= 1.49D-14 1.67D-09 XBig12= 1.09D-05 4.14D-04. 42 vectors produced by pass 5 Test12= 1.49D-14 1.67D-09 XBig12= 1.72D-08 1.15D-05. 18 vectors produced by pass 6 Test12= 1.49D-14 1.67D-09 XBig12= 2.08D-11 4.22D-07. 3 vectors produced by pass 7 Test12= 1.49D-14 1.67D-09 XBig12= 2.19D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 60 vectors. Isotropic polarizability for W= 0.000000 94.16 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11688 -10.26648 -10.20790 -10.20096 -10.19860 Alpha occ. eigenvalues -- -10.19714 -10.19285 -10.18616 -10.16750 -1.04983 Alpha occ. eigenvalues -- -0.89188 -0.77770 -0.76140 -0.73586 -0.63792 Alpha occ. eigenvalues -- -0.60524 -0.57526 -0.52315 -0.50696 -0.48449 Alpha occ. eigenvalues -- -0.46568 -0.42969 -0.42713 -0.42321 -0.40715 Alpha occ. eigenvalues -- -0.40149 -0.37559 -0.37240 -0.36340 -0.34862 Alpha occ. eigenvalues -- -0.32837 -0.25458 -0.23023 Alpha virt. eigenvalues -- -0.08564 -0.00896 -0.00042 0.01354 0.01618 Alpha virt. eigenvalues -- 0.02024 0.03676 0.03871 0.04380 0.04998 Alpha virt. eigenvalues -- 0.05505 0.07079 0.08662 0.09008 0.09530 Alpha virt. eigenvalues -- 0.09652 0.09776 0.10493 0.12325 0.12794 Alpha virt. eigenvalues -- 0.13444 0.13687 0.13851 0.14576 0.14766 Alpha virt. eigenvalues -- 0.15115 0.15533 0.16207 0.17307 0.17788 Alpha virt. eigenvalues -- 0.18271 0.18486 0.19180 0.20102 0.20913 Alpha virt. eigenvalues -- 0.21064 0.21716 0.22330 0.22961 0.23498 Alpha virt. eigenvalues -- 0.23980 0.25030 0.25568 0.27360 0.27411 Alpha virt. eigenvalues -- 0.29740 0.30515 0.30731 0.31675 0.32238 Alpha virt. eigenvalues -- 0.32627 0.33154 0.33787 0.35308 0.36258 Alpha virt. eigenvalues -- 0.38229 0.39127 0.40278 0.42944 0.43605 Alpha virt. eigenvalues -- 0.44564 0.46330 0.46378 0.47044 0.48835 Alpha virt. eigenvalues -- 0.49536 0.51249 0.53970 0.55087 0.55545 Alpha virt. eigenvalues -- 0.56604 0.58204 0.59828 0.61378 0.61743 Alpha virt. eigenvalues -- 0.62740 0.63319 0.63844 0.64112 0.64770 Alpha virt. eigenvalues -- 0.65383 0.65611 0.66521 0.67761 0.69013 Alpha virt. eigenvalues -- 0.69561 0.70533 0.71587 0.72371 0.73604 Alpha virt. eigenvalues -- 0.74004 0.74999 0.77673 0.80537 0.82075 Alpha virt. eigenvalues -- 0.82296 0.86725 0.87973 0.91071 0.91609 Alpha virt. eigenvalues -- 0.96427 0.97107 0.98313 1.01404 1.03278 Alpha virt. eigenvalues -- 1.06795 1.08412 1.10768 1.12015 1.13390 Alpha virt. eigenvalues -- 1.14576 1.16757 1.17576 1.18455 1.19731 Alpha virt. eigenvalues -- 1.20421 1.22104 1.23831 1.24616 1.27533 Alpha virt. eigenvalues -- 1.28801 1.29732 1.30937 1.31907 1.34194 Alpha virt. eigenvalues -- 1.35070 1.36389 1.37126 1.37934 1.39092 Alpha virt. eigenvalues -- 1.41104 1.41471 1.43303 1.44356 1.45574 Alpha virt. eigenvalues -- 1.46898 1.50509 1.53724 1.56900 1.59781 Alpha virt. eigenvalues -- 1.61235 1.66496 1.69234 1.72043 1.74458 Alpha virt. eigenvalues -- 1.77430 1.81152 1.85055 1.87326 1.88207 Alpha virt. eigenvalues -- 1.88840 1.89409 1.93450 1.96288 1.97698 Alpha virt. eigenvalues -- 2.00225 2.04408 2.07794 2.10829 2.15899 Alpha virt. eigenvalues -- 2.19671 2.20826 2.22111 2.24503 2.28075 Alpha virt. eigenvalues -- 2.30523 2.32548 2.34651 2.35104 2.39909 Alpha virt. eigenvalues -- 2.40434 2.42672 2.47827 2.50427 2.52336 Alpha virt. eigenvalues -- 2.59697 2.60509 2.62457 2.63278 2.71276 Alpha virt. eigenvalues -- 2.72585 2.75967 2.77289 2.80057 2.82846 Alpha virt. eigenvalues -- 2.85438 2.86378 2.88774 2.90407 2.91013 Alpha virt. eigenvalues -- 2.94004 2.96467 2.99818 3.01803 3.07060 Alpha virt. eigenvalues -- 3.10933 3.16920 3.17311 3.21904 3.27985 Alpha virt. eigenvalues -- 3.30258 3.33981 3.36800 3.38782 3.40304 Alpha virt. eigenvalues -- 3.42092 3.42973 3.45369 3.46500 3.47086 Alpha virt. eigenvalues -- 3.51559 3.51681 3.52567 3.53548 3.55454 Alpha virt. eigenvalues -- 3.56100 3.58811 3.60692 3.61776 3.63395 Alpha virt. eigenvalues -- 3.63913 3.64717 3.65842 3.67717 3.70611 Alpha virt. eigenvalues -- 3.71323 3.71608 3.73611 3.76208 3.77254 Alpha virt. eigenvalues -- 3.78841 3.83189 3.83706 3.86995 3.92283 Alpha virt. eigenvalues -- 3.95020 3.97774 4.01613 4.03062 4.08346 Alpha virt. eigenvalues -- 4.17681 4.22550 4.24117 4.26850 4.29840 Alpha virt. eigenvalues -- 4.34848 4.37756 4.39854 4.41205 4.43632 Alpha virt. eigenvalues -- 4.57977 4.67598 4.90007 5.12884 5.31554 Alpha virt. eigenvalues -- 6.04082 6.83032 6.84513 7.08522 7.24973 Alpha virt. eigenvalues -- 7.25973 23.76429 23.87260 23.95575 24.00739 Alpha virt. eigenvalues -- 24.02452 24.07708 24.12468 24.20287 50.04955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.863396 -0.195800 0.516977 -0.281437 0.102858 -0.199300 2 C -0.195800 5.656934 -0.395792 0.222129 -0.256681 0.414878 3 C 0.516977 -0.395792 6.065110 -0.222230 0.298254 -0.609680 4 C -0.281437 0.222129 -0.222230 5.514576 -0.005483 0.394885 5 C 0.102858 -0.256681 0.298254 -0.005483 5.521073 0.098047 6 C -0.199300 0.414878 -0.609680 0.394885 0.098047 5.504399 7 C 0.144359 -0.097632 0.020360 -0.306429 0.011076 -0.213678 8 C -0.227088 0.095965 0.078295 0.118823 -0.084861 0.382446 9 O 0.009246 -0.084860 0.126749 -0.063293 0.009442 -0.011187 10 H 0.013734 -0.006475 0.016559 0.009715 -0.005381 -0.059831 11 H 0.018997 -0.003096 0.007610 -0.024637 0.387280 -0.044717 12 H -0.022374 0.014654 -0.007886 -0.039622 0.405251 -0.071848 13 H -0.012334 0.024160 -0.035407 0.400696 -0.044296 -0.011352 14 H 0.003795 0.008003 -0.075037 0.457350 -0.076383 0.011117 15 H -0.010964 -0.000930 0.393137 -0.014763 0.004845 0.017121 16 H -0.086605 0.473114 -0.093565 0.016207 0.002170 0.023663 17 H -0.029616 0.386344 -0.034506 0.022929 -0.003314 -0.000592 18 H 0.400107 -0.023775 -0.002743 -0.002145 0.014253 -0.046398 19 H 0.434237 -0.055983 0.015410 0.005009 -0.013290 -0.060457 7 8 9 10 11 12 1 C 0.144359 -0.227088 0.009246 0.013734 0.018997 -0.022374 2 C -0.097632 0.095965 -0.084860 -0.006475 -0.003096 0.014654 3 C 0.020360 0.078295 0.126749 0.016559 0.007610 -0.007886 4 C -0.306429 0.118823 -0.063293 0.009715 -0.024637 -0.039622 5 C 0.011076 -0.084861 0.009442 -0.005381 0.387280 0.405251 6 C -0.213678 0.382446 -0.011187 -0.059831 -0.044717 -0.071848 7 C 6.294091 -0.192930 -0.131572 0.416339 0.029787 0.070161 8 C -0.192930 5.288963 0.445349 -0.050518 -0.015239 -0.012399 9 O -0.131572 0.445349 8.129363 -0.002055 -0.000218 -0.000071 10 H 0.416339 -0.050518 -0.002055 0.561686 0.000636 0.000230 11 H 0.029787 -0.015239 -0.000218 0.000636 0.579516 -0.037883 12 H 0.070161 -0.012399 -0.000071 0.000230 -0.037883 0.606093 13 H 0.032754 -0.006996 0.001833 -0.001945 -0.015903 0.006092 14 H 0.017988 0.002160 -0.000796 0.000020 0.004667 -0.010248 15 H 0.000707 -0.044368 -0.005781 -0.000419 -0.000054 -0.000088 16 H -0.007793 0.015170 -0.000336 0.000126 -0.000146 -0.000399 17 H 0.015454 -0.005554 0.001604 0.000047 0.000111 -0.000068 18 H 0.009153 -0.002932 0.000386 0.000011 -0.000488 0.000699 19 H 0.026123 -0.002687 -0.000001 -0.000368 0.000330 0.002342 13 14 15 16 17 18 1 C -0.012334 0.003795 -0.010964 -0.086605 -0.029616 0.400107 2 C 0.024160 0.008003 -0.000930 0.473114 0.386344 -0.023775 3 C -0.035407 -0.075037 0.393137 -0.093565 -0.034506 -0.002743 4 C 0.400696 0.457350 -0.014763 0.016207 0.022929 -0.002145 5 C -0.044296 -0.076383 0.004845 0.002170 -0.003314 0.014253 6 C -0.011352 0.011117 0.017121 0.023663 -0.000592 -0.046398 7 C 0.032754 0.017988 0.000707 -0.007793 0.015454 0.009153 8 C -0.006996 0.002160 -0.044368 0.015170 -0.005554 -0.002932 9 O 0.001833 -0.000796 -0.005781 -0.000336 0.001604 0.000386 10 H -0.001945 0.000020 -0.000419 0.000126 0.000047 0.000011 11 H -0.015903 0.004667 -0.000054 -0.000146 0.000111 -0.000488 12 H 0.006092 -0.010248 -0.000088 -0.000399 -0.000068 0.000699 13 H 0.586271 -0.037377 -0.003538 0.000102 -0.000536 0.000162 14 H -0.037377 0.583229 -0.003340 0.001634 0.000185 -0.000068 15 H -0.003538 -0.003340 0.571297 -0.003688 -0.003938 -0.000132 16 H 0.000102 0.001634 -0.003688 0.604109 -0.039283 0.006527 17 H -0.000536 0.000185 -0.003938 -0.039283 0.586380 -0.014455 18 H 0.000162 -0.000068 -0.000132 0.006527 -0.014455 0.575547 19 H -0.000060 -0.000468 -0.000036 -0.017539 0.005353 -0.039721 19 1 C 0.434237 2 C -0.055983 3 C 0.015410 4 C 0.005009 5 C -0.013290 6 C -0.060457 7 C 0.026123 8 C -0.002687 9 O -0.000001 10 H -0.000368 11 H 0.000330 12 H 0.002342 13 H -0.000060 14 H -0.000468 15 H -0.000036 16 H -0.017539 17 H 0.005353 18 H -0.039721 19 H 0.595349 Mulliken charges: 1 1 C -0.442188 2 C -0.175155 3 C -0.061615 4 C -0.202280 5 C -0.364861 6 C 0.482486 7 C -0.138317 8 C 0.218400 9 O -0.423803 10 H 0.107891 11 H 0.113448 12 H 0.097363 13 H 0.117674 14 H 0.113568 15 H 0.104935 16 H 0.106531 17 H 0.113455 18 H 0.126011 19 H 0.106457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.209720 2 C 0.044831 3 C 0.043320 4 C 0.028962 5 C -0.154050 6 C 0.482486 7 C -0.030426 8 C 0.218400 9 O -0.423803 APT charges: 1 1 C 0.049996 2 C 0.081698 3 C -0.019542 4 C 0.053525 5 C 0.152406 6 C 0.124330 7 C -0.518385 8 C 0.985062 9 O -0.780795 10 H 0.040170 11 H -0.006078 12 H -0.039590 13 H -0.024419 14 H -0.032660 15 H -0.007969 16 H -0.018123 17 H -0.022336 18 H -0.005519 19 H -0.011772 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032706 2 C 0.041239 3 C -0.027511 4 C -0.003555 5 C 0.106738 6 C 0.124330 7 C -0.478215 8 C 0.985062 9 O -0.780795 Electronic spatial extent (au): = 957.4807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0994 Y= 0.4240 Z= -1.4372 Tot= 4.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9993 YY= -50.8266 ZZ= -56.0773 XY= 0.4887 XZ= -0.3180 YZ= 1.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0315 YY= 6.1411 ZZ= 0.8904 XY= 0.4887 XZ= -0.3180 YZ= 1.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.2803 YYY= -3.0281 ZZZ= -11.0444 XYY= 3.2283 XXY= 3.6123 XXZ= -3.0366 XZZ= 1.7866 YZZ= 3.5744 YYZ= 0.0666 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -667.8782 YYYY= -362.7611 ZZZZ= -350.3386 XXXY= 1.3473 XXXZ= -0.9074 YYYX= 0.5099 YYYZ= 1.9425 ZZZX= -1.9976 ZZZY= 7.7827 XXYY= -157.8379 XXZZ= -156.4680 YYZZ= -117.6290 XXYZ= 1.0408 YYXZ= 1.1877 ZZXY= -1.9223 N-N= 4.540821603278D+02 E-N=-1.806138341177D+03 KE= 3.844387658134D+02 Exact polarizability: 108.789 -0.896 85.747 0.617 -3.615 87.943 Approx polarizability: 193.280 -3.861 125.569 -2.346 -8.790 135.492 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 --- -7.3899 -4.1415 -0.0006 -0.0005 0.0009 10.1544 Low frequencies --- 107.7151 163.8759 293.6955 Diagonal vibrational polarizability: 18.1664846 6.0921608 7.6228960 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 -- 107.7133 163.8746 293.6953 Red. masses -- 3.9276 2.1009 1.8688 Frc consts -- 0.0268 0.0332 0.0950 IR Inten -- 4.8242 1.1634 0.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.00 0.06 -0.05 -0.01 -0.08 0.09 0.02 -0.00 2 6 0.03 -0.07 -0.06 0.18 0.01 0.05 -0.08 -0.01 -0.10 3 6 -0.01 -0.10 -0.05 -0.00 -0.07 -0.03 0.00 0.01 -0.02 4 6 -0.06 -0.06 -0.01 -0.14 0.05 -0.00 -0.09 0.12 -0.05 5 6 -0.13 0.10 -0.01 -0.00 -0.08 0.06 0.08 -0.07 0.01 6 6 0.00 -0.03 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 7 6 -0.03 -0.15 -0.10 0.00 0.01 -0.01 0.00 -0.00 0.03 8 6 -0.00 -0.03 -0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.04 9 8 0.02 0.28 0.14 0.01 0.10 0.03 -0.01 -0.05 0.09 10 1 -0.11 -0.17 -0.27 0.00 0.00 0.03 0.02 -0.00 0.05 11 1 -0.33 0.09 -0.01 0.15 -0.08 0.04 0.32 -0.06 0.00 12 1 -0.08 0.29 0.01 -0.05 -0.22 0.12 0.00 -0.30 0.06 13 1 -0.11 -0.13 0.07 -0.27 0.08 -0.22 -0.24 0.17 -0.35 14 1 -0.00 -0.07 -0.07 -0.23 0.22 0.16 -0.20 0.35 0.17 15 1 -0.01 -0.13 -0.06 -0.01 -0.11 -0.05 0.03 -0.01 -0.01 16 1 -0.06 -0.15 0.00 0.32 0.26 0.02 -0.18 -0.20 -0.09 17 1 0.03 -0.04 -0.18 0.35 -0.16 0.20 -0.20 0.12 -0.22 18 1 0.41 -0.08 -0.02 -0.27 0.03 0.00 0.28 -0.03 -0.08 19 1 0.23 0.15 0.26 -0.07 -0.08 -0.31 0.11 0.10 0.19 4 5 6 A A A Frequencies -- 370.9932 411.0941 431.8100 Red. masses -- 2.7803 3.3735 3.9274 Frc consts -- 0.2255 0.3359 0.4315 IR Inten -- 1.3423 5.3943 0.3909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.08 -0.09 0.12 -0.11 -0.13 0.07 0.02 -0.12 2 6 -0.11 -0.03 -0.06 0.04 0.07 -0.08 0.01 0.23 -0.05 3 6 0.05 0.01 0.02 -0.01 0.05 0.03 -0.05 0.19 -0.01 4 6 -0.07 0.08 0.05 -0.01 0.06 0.02 0.00 -0.03 0.15 5 6 -0.10 0.12 0.06 -0.08 0.02 -0.03 -0.04 -0.14 0.13 6 6 0.08 -0.04 0.01 0.08 -0.15 -0.06 0.04 -0.04 -0.07 7 6 0.09 -0.03 -0.05 0.08 -0.04 0.23 -0.01 -0.14 -0.19 8 6 0.13 -0.01 0.01 -0.11 0.04 0.09 -0.02 0.04 -0.01 9 8 0.14 -0.04 0.06 -0.12 0.04 -0.08 -0.01 -0.07 0.12 10 1 0.10 -0.03 -0.04 0.33 0.00 0.57 -0.02 -0.14 -0.24 11 1 -0.34 0.10 -0.07 -0.30 -0.01 -0.20 0.09 -0.13 0.14 12 1 -0.04 0.37 0.18 -0.00 0.28 0.04 -0.07 -0.23 0.14 13 1 -0.20 0.03 0.01 0.03 0.05 0.09 0.25 -0.02 0.42 14 1 -0.05 0.19 0.08 0.02 0.03 -0.01 0.01 -0.35 -0.03 15 1 -0.02 0.02 -0.03 0.10 -0.10 0.07 -0.10 0.06 -0.09 16 1 -0.11 -0.19 -0.13 0.05 0.12 -0.06 0.02 0.31 -0.03 17 1 -0.25 0.08 -0.05 0.05 0.05 -0.01 0.04 0.19 0.02 18 1 -0.32 0.10 -0.08 0.11 -0.15 -0.11 0.05 -0.04 -0.08 19 1 -0.19 -0.31 -0.22 0.10 -0.16 -0.08 0.06 -0.03 -0.05 7 8 9 A A A Frequencies -- 476.7495 547.8649 636.7408 Red. masses -- 3.5120 4.1774 5.2026 Frc consts -- 0.4703 0.7388 1.2428 IR Inten -- 7.7132 4.8748 9.8961 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.08 -0.03 -0.01 0.01 0.03 -0.15 0.00 2 6 0.01 -0.00 0.08 -0.03 0.00 -0.02 0.12 -0.17 -0.07 3 6 -0.10 0.00 -0.14 -0.10 0.01 -0.16 0.15 0.00 -0.05 4 6 -0.10 -0.10 -0.09 0.04 -0.01 -0.13 0.09 0.09 0.10 5 6 -0.07 -0.01 -0.05 0.22 0.16 0.05 -0.01 0.01 0.07 6 6 0.03 -0.03 -0.10 0.16 0.04 0.14 -0.10 -0.11 0.21 7 6 0.09 0.22 0.00 0.09 -0.11 0.03 -0.03 0.14 -0.20 8 6 0.02 0.12 -0.06 -0.15 -0.07 -0.07 -0.11 0.27 -0.03 9 8 0.04 -0.11 0.17 -0.16 -0.02 0.13 -0.15 -0.07 0.01 10 1 0.38 0.27 0.28 -0.05 -0.14 -0.21 0.25 0.19 -0.50 11 1 -0.20 -0.02 -0.05 0.11 0.16 0.06 -0.10 -0.01 -0.11 12 1 -0.03 0.12 0.02 0.24 0.24 0.09 0.02 0.10 0.04 13 1 -0.04 -0.11 -0.00 0.07 -0.02 -0.07 -0.06 0.07 -0.01 14 1 -0.12 -0.20 -0.13 -0.08 -0.16 -0.10 0.11 0.23 0.16 15 1 -0.22 0.08 -0.20 -0.01 0.08 -0.07 0.20 -0.09 -0.04 16 1 -0.01 0.22 0.21 -0.02 0.21 0.07 0.09 -0.21 -0.05 17 1 0.14 -0.13 0.13 0.11 -0.13 0.05 0.03 -0.11 -0.01 18 1 0.14 -0.20 0.10 -0.31 0.29 0.01 0.05 -0.06 -0.06 19 1 0.06 0.01 0.17 -0.11 -0.34 -0.22 0.07 0.01 -0.09 10 11 12 A A A Frequencies -- 693.6620 721.2784 770.0941 Red. masses -- 3.1108 5.5715 3.9991 Frc consts -- 0.8819 1.7078 1.3974 IR Inten -- 8.5628 64.4292 1.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.00 0.01 -0.02 -0.02 0.01 0.04 -0.03 2 6 -0.01 0.04 -0.03 -0.00 0.10 -0.12 -0.00 -0.02 0.01 3 6 -0.09 -0.07 0.09 -0.14 0.08 -0.16 -0.13 -0.10 0.09 4 6 -0.09 -0.13 -0.03 -0.02 0.03 -0.02 -0.04 0.05 0.34 5 6 0.06 0.01 -0.10 0.03 -0.03 -0.11 0.14 0.04 -0.24 6 6 0.07 0.01 -0.01 -0.20 -0.14 0.41 0.03 -0.01 -0.03 7 6 0.01 -0.07 -0.01 -0.10 -0.05 0.11 0.05 0.05 -0.05 8 6 0.05 0.22 0.23 0.16 -0.01 -0.01 -0.03 -0.06 -0.12 9 8 0.01 -0.06 -0.06 0.18 0.00 -0.02 -0.02 -0.00 0.06 10 1 0.00 -0.06 -0.67 -0.06 -0.05 0.17 0.09 0.05 0.04 11 1 -0.13 0.01 0.03 -0.13 -0.06 -0.35 0.03 0.02 -0.34 12 1 0.10 0.13 -0.06 0.06 0.03 -0.19 0.17 0.09 -0.33 13 1 -0.16 -0.05 -0.28 0.14 0.09 0.02 0.04 0.16 0.18 14 1 -0.11 0.09 0.10 -0.07 -0.16 -0.08 0.01 0.12 0.33 15 1 -0.03 -0.15 0.11 -0.14 -0.02 -0.20 -0.41 -0.22 -0.14 16 1 0.07 0.25 -0.02 0.03 0.40 -0.01 0.02 -0.10 -0.06 17 1 0.19 -0.13 -0.01 0.15 -0.06 0.02 0.03 -0.02 -0.12 18 1 -0.04 0.12 -0.01 0.09 0.13 -0.14 0.01 0.02 -0.02 19 1 -0.02 -0.04 -0.01 0.04 0.14 0.03 0.01 0.04 -0.02 13 14 15 A A A Frequencies -- 794.5916 813.9085 827.7361 Red. masses -- 1.9745 1.5756 1.7145 Frc consts -- 0.7345 0.6150 0.6921 IR Inten -- 42.9527 1.9461 21.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.03 -0.06 0.03 0.01 0.01 0.10 2 6 0.02 0.02 0.02 0.05 -0.08 -0.02 0.09 0.10 -0.01 3 6 -0.01 -0.03 0.09 -0.05 0.00 -0.03 0.08 0.03 -0.06 4 6 -0.02 -0.03 -0.08 -0.08 0.08 0.01 -0.05 -0.05 0.02 5 6 -0.03 -0.04 -0.04 -0.00 0.09 -0.03 -0.02 -0.06 -0.05 6 6 0.00 -0.03 0.10 -0.00 0.03 -0.03 0.01 -0.02 0.00 7 6 0.07 -0.04 -0.16 -0.03 -0.02 0.01 0.00 0.02 0.10 8 6 -0.03 0.01 0.03 0.03 0.05 0.08 -0.01 -0.01 -0.05 9 8 -0.02 -0.00 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.01 10 1 0.39 0.02 0.63 0.00 -0.01 0.03 -0.10 -0.01 -0.35 11 1 -0.04 -0.05 -0.09 0.48 0.10 -0.07 -0.15 -0.06 -0.03 12 1 -0.04 -0.06 -0.01 -0.15 -0.36 0.10 0.01 0.03 -0.07 13 1 0.02 -0.02 -0.05 0.09 -0.04 0.45 -0.04 -0.02 -0.04 14 1 0.06 -0.00 -0.14 0.10 -0.25 -0.31 -0.08 -0.05 0.05 15 1 0.04 -0.01 0.14 -0.04 -0.06 -0.04 0.07 -0.09 -0.10 16 1 -0.06 -0.19 0.00 -0.10 -0.15 0.10 -0.20 -0.34 0.08 17 1 -0.02 0.12 -0.24 0.01 -0.02 -0.13 -0.18 0.40 -0.33 18 1 -0.23 0.26 0.10 -0.15 0.01 0.09 -0.33 0.02 0.27 19 1 -0.01 0.01 -0.22 0.02 -0.13 -0.20 -0.01 -0.09 -0.27 16 17 18 A A A Frequencies -- 861.9470 876.2254 909.2303 Red. masses -- 2.7406 1.9950 2.4899 Frc consts -- 1.1997 0.9025 1.2128 IR Inten -- 19.7308 24.9799 5.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 0.20 0.08 -0.08 -0.06 0.01 0.06 0.10 2 6 0.02 0.14 -0.17 -0.01 -0.01 0.07 0.01 -0.08 -0.05 3 6 0.07 -0.07 -0.07 0.03 0.06 -0.06 -0.14 -0.01 -0.10 4 6 0.01 -0.01 0.06 -0.02 -0.10 0.06 0.20 0.09 0.04 5 6 0.04 0.06 0.00 0.10 0.07 0.00 -0.09 -0.06 0.07 6 6 -0.02 0.01 -0.05 -0.06 0.05 -0.02 0.01 0.02 -0.09 7 6 0.01 -0.01 -0.09 -0.12 -0.04 -0.06 -0.01 -0.06 0.02 8 6 -0.01 -0.03 0.07 0.01 0.04 0.04 0.02 0.04 0.05 9 8 -0.01 0.01 -0.02 0.02 0.00 -0.02 0.02 -0.01 -0.00 10 1 0.14 0.02 0.38 -0.08 -0.03 0.54 0.02 -0.06 0.11 11 1 0.12 0.06 0.02 -0.03 0.09 0.27 -0.14 -0.06 0.09 12 1 0.02 -0.01 -0.02 0.14 0.15 -0.17 -0.04 0.05 -0.14 13 1 -0.12 -0.07 0.03 -0.17 -0.05 -0.22 0.14 0.19 -0.25 14 1 -0.03 0.03 0.10 -0.24 0.03 0.31 0.06 0.28 0.26 15 1 0.27 -0.41 -0.04 -0.00 0.11 -0.07 -0.27 0.01 -0.19 16 1 0.04 0.31 -0.11 -0.17 -0.08 0.21 -0.15 0.06 0.19 17 1 0.10 0.02 0.04 -0.13 0.10 0.03 0.24 -0.21 -0.31 18 1 0.06 -0.18 0.15 -0.11 -0.11 0.06 -0.24 0.10 0.21 19 1 -0.16 -0.10 0.41 0.07 -0.15 -0.23 -0.01 -0.03 -0.23 19 20 21 A A A Frequencies -- 930.5986 968.0788 1016.6655 Red. masses -- 3.1762 2.1773 2.4607 Frc consts -- 1.6206 1.2022 1.4985 IR Inten -- 6.9414 9.1839 3.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 -0.03 -0.12 0.06 0.04 0.06 -0.09 0.09 2 6 0.06 0.08 -0.05 0.10 -0.14 -0.03 0.02 -0.07 -0.15 3 6 -0.18 -0.04 0.13 0.00 0.14 -0.05 0.00 0.17 0.11 4 6 0.03 0.06 -0.09 -0.09 0.03 0.02 -0.04 -0.08 0.03 5 6 0.07 -0.02 0.08 0.09 -0.07 0.00 -0.09 -0.01 -0.09 6 6 -0.04 0.02 0.01 0.01 -0.00 -0.04 0.03 0.09 0.04 7 6 -0.03 0.19 -0.11 0.02 -0.03 -0.02 0.04 0.05 -0.00 8 6 0.01 -0.16 0.09 -0.00 -0.03 0.10 -0.01 -0.07 -0.03 9 8 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.01 10 1 -0.18 0.16 -0.21 -0.00 -0.03 0.09 -0.12 0.02 -0.01 11 1 -0.25 -0.03 0.07 -0.31 -0.09 -0.08 0.02 0.02 0.26 12 1 0.16 0.29 0.14 0.20 0.32 0.07 -0.13 -0.21 -0.28 13 1 0.30 0.19 -0.07 0.16 0.11 0.14 -0.01 0.02 -0.16 14 1 -0.05 -0.09 -0.10 -0.33 -0.34 0.02 -0.04 0.06 0.10 15 1 0.01 -0.22 0.21 0.04 0.28 0.03 0.02 0.41 0.19 16 1 -0.17 -0.12 0.10 0.10 -0.24 -0.09 0.15 0.16 -0.17 17 1 0.01 0.16 -0.25 0.03 -0.06 -0.09 0.19 -0.26 0.03 18 1 -0.04 -0.27 0.08 0.15 -0.05 -0.05 -0.05 0.26 -0.05 19 1 0.07 -0.11 -0.14 -0.04 0.38 0.12 -0.01 -0.38 -0.03 22 23 24 A A A Frequencies -- 1020.5395 1087.7322 1106.3144 Red. masses -- 2.5675 1.7988 1.4096 Frc consts -- 1.5755 1.2540 1.0165 IR Inten -- 21.5292 4.0412 1.6715 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.02 -0.06 0.00 -0.05 -0.05 -0.04 -0.03 2 6 -0.11 -0.03 0.05 0.04 0.02 0.02 0.07 0.00 0.04 3 6 0.07 -0.00 -0.14 -0.06 0.05 -0.02 -0.03 -0.01 -0.04 4 6 0.00 0.04 0.06 0.07 -0.08 0.01 -0.00 0.02 -0.01 5 6 -0.06 -0.07 -0.06 -0.05 0.13 0.01 -0.06 -0.01 -0.03 6 6 0.03 0.04 0.03 -0.05 -0.08 0.01 0.04 0.09 0.05 7 6 0.05 0.09 -0.06 0.09 0.01 0.00 0.05 -0.03 -0.00 8 6 -0.01 -0.14 0.18 -0.00 -0.09 0.06 0.00 0.02 0.03 9 8 -0.03 0.02 -0.03 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 10 1 0.03 0.09 -0.19 0.41 0.06 -0.26 0.05 -0.03 0.02 11 1 -0.09 -0.09 -0.25 0.33 0.15 0.05 -0.05 0.02 0.39 12 1 -0.05 -0.05 -0.08 -0.14 -0.23 -0.13 -0.06 -0.11 -0.35 13 1 -0.05 -0.02 0.12 -0.17 -0.13 -0.16 0.30 0.24 -0.14 14 1 -0.11 -0.11 0.08 -0.16 0.02 0.25 -0.01 -0.02 -0.03 15 1 0.37 -0.20 0.01 0.02 0.19 0.08 -0.12 -0.32 -0.19 16 1 -0.22 0.30 0.34 -0.09 -0.09 0.11 0.02 -0.22 -0.02 17 1 -0.10 -0.10 0.31 0.01 0.09 -0.17 -0.26 0.23 0.23 18 1 -0.07 0.28 -0.06 0.08 -0.17 -0.04 0.18 0.07 -0.21 19 1 0.05 -0.08 -0.16 0.04 0.38 -0.07 -0.05 -0.05 0.20 25 26 27 A A A Frequencies -- 1144.7576 1177.4023 1192.5182 Red. masses -- 1.4102 1.2353 1.2439 Frc consts -- 1.0888 1.0090 1.0423 IR Inten -- 2.7478 7.4746 7.7168 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.04 -0.03 -0.00 -0.02 -0.01 -0.03 2 6 -0.06 -0.02 -0.02 -0.01 -0.04 -0.04 0.01 0.00 0.02 3 6 0.01 -0.02 0.03 -0.01 0.05 0.04 -0.04 -0.03 0.01 4 6 -0.03 0.06 -0.01 -0.03 -0.02 0.01 0.02 0.02 -0.00 5 6 0.03 0.02 0.03 0.01 -0.01 -0.02 -0.04 0.00 0.04 6 6 -0.07 -0.07 -0.06 0.01 0.03 0.01 0.03 0.05 0.01 7 6 -0.02 -0.01 0.03 0.06 -0.03 0.01 0.02 -0.02 0.01 8 6 0.00 0.00 -0.06 -0.00 0.02 -0.06 0.00 0.07 -0.06 9 8 0.03 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.01 0.01 10 1 0.44 0.06 -0.16 -0.17 -0.07 0.07 -0.25 -0.06 0.07 11 1 -0.03 0.05 0.47 -0.06 0.00 0.19 0.06 -0.03 -0.36 12 1 0.08 0.06 -0.32 0.01 0.02 0.04 -0.01 -0.06 -0.37 13 1 0.18 0.13 0.09 -0.01 0.00 0.00 0.02 0.01 0.01 14 1 -0.26 -0.24 0.02 0.25 0.19 -0.12 -0.35 -0.24 0.17 15 1 0.23 -0.18 0.13 0.23 -0.30 0.10 0.46 -0.02 0.36 16 1 0.07 0.09 -0.10 -0.29 0.19 0.39 -0.07 -0.04 0.09 17 1 -0.02 -0.09 0.14 0.01 -0.08 0.07 0.09 -0.02 -0.16 18 1 -0.11 0.14 0.06 0.04 -0.14 0.01 0.03 -0.11 0.00 19 1 0.04 0.01 -0.18 0.10 0.50 -0.28 -0.03 -0.08 0.11 28 29 30 A A A Frequencies -- 1207.2424 1246.7005 1264.8573 Red. masses -- 1.2030 1.2045 1.2511 Frc consts -- 1.0330 1.1030 1.1793 IR Inten -- 4.1305 3.2703 9.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.05 -0.03 0.02 -0.02 -0.01 -0.03 0.04 2 6 -0.01 0.02 0.02 0.04 -0.01 0.04 0.06 0.00 -0.02 3 6 0.02 -0.04 -0.03 -0.03 0.03 -0.02 -0.04 0.02 0.03 4 6 -0.03 0.06 0.01 0.01 -0.02 0.03 0.00 -0.00 -0.03 5 6 0.02 -0.04 -0.01 0.01 0.01 -0.06 0.03 -0.02 0.08 6 6 -0.00 0.02 0.04 -0.01 -0.04 -0.02 -0.02 -0.00 -0.05 7 6 0.02 -0.01 0.00 -0.05 0.01 0.01 -0.03 -0.00 0.01 8 6 -0.00 -0.01 0.02 0.00 0.00 -0.03 -0.00 -0.01 -0.01 9 8 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.01 0.00 0.00 10 1 0.12 0.01 -0.06 0.09 0.03 -0.00 0.13 0.03 -0.04 11 1 -0.15 -0.02 0.38 -0.01 0.03 0.21 0.00 -0.05 -0.28 12 1 0.08 0.03 -0.35 -0.05 0.01 0.46 0.12 0.10 -0.37 13 1 -0.23 -0.15 0.25 0.08 0.07 -0.07 -0.32 -0.26 0.16 14 1 0.22 0.10 -0.18 0.03 0.05 0.05 0.13 0.13 -0.07 15 1 0.01 0.34 0.07 0.31 -0.14 0.16 -0.09 -0.04 -0.02 16 1 -0.11 0.04 0.15 -0.14 -0.04 0.23 -0.14 -0.03 0.19 17 1 0.22 -0.07 -0.36 0.13 -0.02 -0.27 -0.13 0.11 0.15 18 1 0.01 -0.20 0.04 0.13 0.35 -0.27 0.15 0.49 -0.33 19 1 -0.06 -0.13 0.20 -0.11 -0.28 0.28 -0.01 -0.05 -0.02 31 32 33 A A A Frequencies -- 1285.4850 1304.4012 1306.1516 Red. masses -- 1.3837 1.3573 1.4782 Frc consts -- 1.3471 1.3606 1.4858 IR Inten -- 0.4061 3.7127 6.6680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.05 -0.02 -0.03 0.00 -0.01 -0.05 0.01 2 6 0.01 -0.05 -0.03 -0.03 0.02 0.01 0.03 0.04 -0.07 3 6 0.06 0.06 0.04 0.12 -0.02 0.07 0.03 -0.13 0.01 4 6 -0.06 -0.06 -0.01 0.00 0.03 -0.04 0.01 0.02 0.02 5 6 0.01 0.02 0.06 -0.01 0.02 0.00 -0.01 -0.02 -0.03 6 6 -0.02 0.05 0.01 0.00 -0.05 -0.00 -0.01 0.10 0.01 7 6 -0.03 -0.02 0.02 0.03 0.02 -0.01 -0.03 -0.04 0.02 8 6 -0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.00 0.02 -0.03 9 8 0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 10 1 0.38 0.05 -0.12 -0.27 -0.03 0.06 0.35 0.02 -0.06 11 1 0.05 -0.01 -0.37 0.05 0.03 0.06 -0.04 -0.02 -0.08 12 1 0.03 0.01 -0.13 -0.02 -0.03 -0.08 -0.04 0.02 0.29 13 1 0.29 0.20 -0.16 0.09 0.05 0.01 0.18 0.14 -0.04 14 1 0.10 0.08 -0.07 -0.33 -0.27 0.09 -0.15 -0.13 0.08 15 1 -0.12 -0.20 -0.16 -0.41 -0.07 -0.31 -0.08 0.58 0.15 16 1 -0.19 0.12 0.28 -0.19 0.14 0.26 -0.25 0.11 0.28 17 1 0.07 -0.09 -0.06 0.25 -0.12 -0.30 -0.13 0.09 0.23 18 1 -0.06 -0.29 0.17 0.09 0.23 -0.20 0.07 0.05 -0.09 19 1 -0.09 -0.29 0.24 0.01 0.10 -0.02 0.03 0.11 -0.10 34 35 36 A A A Frequencies -- 1332.1623 1350.9876 1474.9612 Red. masses -- 1.4366 1.7046 1.0871 Frc consts -- 1.5021 1.8330 1.3935 IR Inten -- 1.6862 1.9430 0.5441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 -0.01 -0.12 0.02 -0.00 0.00 0.01 2 6 -0.03 0.04 0.04 -0.07 0.04 0.08 0.00 -0.02 0.01 3 6 0.02 -0.05 -0.06 0.02 0.04 -0.00 0.00 -0.01 -0.01 4 6 -0.09 -0.05 0.05 0.01 0.00 -0.01 -0.01 -0.03 -0.07 5 6 0.00 0.03 0.07 -0.00 -0.04 -0.01 0.03 0.02 -0.00 6 6 0.01 -0.06 -0.03 0.01 0.16 0.01 -0.01 0.01 0.00 7 6 -0.00 0.02 -0.01 -0.04 -0.05 0.02 0.00 -0.00 -0.00 8 6 0.00 -0.01 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.00 9 8 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 10 1 -0.12 0.00 0.04 0.47 0.05 -0.09 0.00 -0.00 -0.00 11 1 0.10 0.02 -0.13 -0.07 -0.05 -0.19 -0.24 -0.00 -0.03 12 1 0.04 0.01 -0.24 -0.00 0.03 0.11 -0.06 -0.24 0.02 13 1 0.46 0.35 -0.20 -0.09 -0.05 -0.01 0.32 -0.09 0.51 14 1 0.32 0.21 -0.16 -0.03 -0.05 -0.00 -0.17 0.46 0.36 15 1 0.14 0.28 0.12 0.03 -0.27 -0.09 0.00 0.01 -0.00 16 1 0.08 0.00 -0.11 0.20 -0.11 -0.29 0.12 0.21 -0.01 17 1 0.10 -0.01 -0.18 0.31 -0.16 -0.37 -0.13 0.13 -0.15 18 1 0.06 0.23 -0.15 0.11 0.07 -0.15 0.09 -0.03 -0.02 19 1 0.05 0.17 -0.13 0.08 0.23 -0.24 -0.01 -0.05 -0.09 37 38 39 A A A Frequencies -- 1495.4816 1499.2955 1520.7300 Red. masses -- 1.1040 1.1167 1.1196 Frc consts -- 1.4547 1.4789 1.5255 IR Inten -- 2.8539 6.6501 1.8711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.01 -0.03 -0.02 -0.02 0.05 0.03 2 6 0.01 -0.06 0.02 0.00 -0.02 0.01 -0.01 0.04 -0.00 3 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 4 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 -0.01 -0.00 -0.06 -0.05 -0.02 -0.02 -0.02 -0.01 6 6 0.03 -0.01 0.01 -0.00 0.02 0.01 -0.04 -0.00 0.01 7 6 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 8 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 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 1 0.02 0.02 0.01 0.01 -0.00 -0.01 -0.05 -0.02 -0.01 11 1 0.09 0.00 0.02 0.58 -0.00 0.07 0.28 0.00 0.04 12 1 0.01 0.07 -0.02 0.14 0.58 0.01 0.07 0.28 0.02 13 1 -0.13 0.03 -0.19 0.10 -0.04 0.18 0.09 -0.02 0.13 14 1 0.05 -0.19 -0.13 -0.06 0.15 0.13 -0.03 0.12 0.08 15 1 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.01 16 1 0.23 0.49 0.03 0.09 0.17 -0.00 -0.13 -0.29 -0.02 17 1 -0.31 0.31 -0.31 -0.10 0.10 -0.12 0.19 -0.19 0.18 18 1 0.34 -0.16 -0.08 -0.24 0.10 0.06 0.46 -0.23 -0.10 19 1 -0.06 -0.17 -0.31 0.05 0.15 0.22 -0.10 -0.33 -0.41 40 41 42 A A A Frequencies -- 1543.2462 1758.6385 3034.6950 Red. masses -- 5.0918 12.1935 1.0592 Frc consts -- 7.1449 22.2193 5.7473 IR Inten -- 37.8306 532.6145 22.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 2 6 0.01 0.02 -0.04 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.06 5 6 -0.06 0.01 -0.03 0.00 -0.00 0.01 0.02 0.01 0.00 6 6 0.43 -0.13 0.08 -0.05 0.01 -0.02 -0.00 -0.00 0.00 7 6 -0.37 0.08 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 8 6 0.02 -0.04 -0.01 0.78 -0.02 -0.08 0.00 0.00 0.00 9 8 0.00 0.01 -0.01 -0.53 0.02 0.05 -0.00 0.00 -0.00 10 1 0.25 0.22 0.06 0.14 -0.01 0.14 0.00 -0.00 0.00 11 1 0.14 0.03 0.15 0.01 -0.01 -0.01 0.01 -0.18 0.02 12 1 -0.04 -0.05 -0.28 0.00 0.03 0.01 -0.27 0.09 -0.03 13 1 0.04 -0.07 0.17 0.02 -0.01 0.03 -0.25 0.46 0.19 14 1 -0.09 0.10 0.12 -0.02 0.00 -0.00 0.45 -0.30 0.52 15 1 -0.01 -0.02 0.00 0.14 -0.05 0.09 0.04 0.01 -0.06 16 1 -0.17 -0.19 0.06 -0.04 -0.03 0.00 -0.04 0.02 -0.04 17 1 0.12 -0.15 0.21 0.06 -0.05 0.05 0.01 0.01 0.00 18 1 0.10 -0.18 0.04 0.03 0.00 -0.01 -0.00 -0.00 -0.00 19 1 0.02 0.33 -0.14 -0.01 -0.04 -0.02 0.02 -0.00 0.00 43 44 45 A A A Frequencies -- 3047.8804 3049.5650 3066.0479 Red. masses -- 1.0602 1.0606 1.0629 Frc consts -- 5.8027 5.8113 5.8872 IR Inten -- 21.5239 56.1336 34.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.05 0.03 0.03 2 6 -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 0.02 -0.01 3 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.01 -0.04 0.00 0.01 -0.06 0.00 11 1 0.00 -0.04 0.00 -0.04 0.45 -0.04 -0.00 0.05 -0.00 12 1 -0.05 0.01 -0.01 0.77 -0.25 0.09 0.06 -0.02 0.01 13 1 -0.02 0.05 0.02 -0.11 0.21 0.09 -0.02 0.04 0.02 14 1 0.01 -0.00 0.01 0.14 -0.09 0.16 -0.01 0.00 -0.01 15 1 0.05 0.03 -0.07 0.03 0.01 -0.04 0.05 0.02 -0.07 16 1 0.55 -0.23 0.49 0.00 -0.00 0.00 0.14 -0.06 0.12 17 1 -0.35 -0.40 -0.11 -0.00 -0.01 -0.00 -0.16 -0.18 -0.05 18 1 0.05 0.05 0.09 0.02 0.01 0.02 -0.20 -0.17 -0.33 19 1 -0.27 0.07 -0.01 -0.09 0.02 -0.00 0.81 -0.19 0.02 46 47 48 A A A Frequencies -- 3080.5621 3082.8706 3090.7826 Red. masses -- 1.1057 1.0857 1.1017 Frc consts -- 6.1822 6.0797 6.2009 IR Inten -- 6.7919 3.0025 8.9471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 2 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.06 -0.03 -0.04 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 4 6 0.05 -0.07 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 0.01 -0.00 0.02 -0.08 0.00 0.00 -0.01 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.02 -0.08 -0.00 -0.18 0.97 -0.01 -0.02 0.09 -0.00 11 1 0.02 -0.35 0.03 0.00 -0.07 0.01 -0.00 0.03 -0.00 12 1 0.12 -0.03 0.01 0.07 -0.02 0.01 0.01 -0.00 0.00 13 1 -0.31 0.59 0.27 -0.02 0.04 0.02 -0.00 0.01 0.01 14 1 -0.34 0.21 -0.40 -0.02 0.01 -0.02 0.04 -0.02 0.05 15 1 -0.00 -0.00 0.00 0.03 0.01 -0.05 -0.25 -0.11 0.36 16 1 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.37 -0.17 0.33 17 1 0.05 0.06 0.01 -0.04 -0.05 -0.01 0.40 0.48 0.12 18 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.14 -0.14 -0.25 19 1 -0.02 0.00 -0.00 0.05 -0.01 0.00 -0.04 0.01 0.00 49 50 51 A A A Frequencies -- 3093.4220 3110.0520 3120.2679 Red. masses -- 1.0903 1.1056 1.1040 Frc consts -- 6.1469 6.3004 6.3326 IR Inten -- 16.6428 26.0091 16.2789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.06 -0.02 -0.05 2 6 0.03 0.02 0.02 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 3 6 0.04 0.02 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.04 -0.08 0.01 -0.01 0.01 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.01 -0.00 -0.01 0.07 0.00 0.00 -0.01 0.00 11 1 0.00 -0.02 0.00 -0.03 0.78 -0.07 0.00 -0.09 0.01 12 1 0.04 -0.01 0.00 -0.44 0.13 -0.05 0.07 -0.02 0.01 13 1 -0.02 0.05 0.02 -0.13 0.25 0.11 0.02 -0.03 -0.01 14 1 0.03 -0.02 0.03 -0.12 0.08 -0.15 0.02 -0.01 0.03 15 1 -0.48 -0.21 0.70 -0.01 -0.00 0.01 0.01 0.00 -0.01 16 1 -0.11 0.06 -0.11 0.00 -0.00 0.00 0.16 -0.07 0.14 17 1 -0.25 -0.31 -0.08 0.01 0.02 0.00 0.17 0.20 0.05 18 1 0.06 0.06 0.11 0.05 0.05 0.10 0.35 0.35 0.65 19 1 0.08 -0.02 -0.00 0.04 -0.01 0.00 0.42 -0.11 -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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 Molecular mass: 122.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 697.489588 1064.925428 1114.657102 X 0.999967 0.003676 0.007229 Y -0.004498 0.993097 0.117210 Z -0.006748 -0.117238 0.993081 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12418 0.08133 0.07770 Rotational constants (GHZ): 2.58748 1.69471 1.61910 Zero-point vibrational energy 423001.3 (Joules/Mol) 101.09975 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.98 235.78 422.56 533.78 591.47 (Kelvin) 621.28 685.94 788.26 916.13 998.02 1037.76 1107.99 1143.24 1171.03 1190.93 1240.15 1260.69 1308.18 1338.92 1392.85 1462.75 1468.33 1565.00 1591.74 1647.05 1694.02 1715.77 1736.95 1793.72 1819.85 1849.53 1876.74 1879.26 1916.68 1943.77 2122.14 2151.66 2157.15 2187.99 2220.39 2530.29 4366.25 4385.22 4387.64 4411.36 4432.24 4435.56 4446.95 4450.74 4474.67 4489.37 Zero-point correction= 0.161113 (Hartree/Particle) Thermal correction to Energy= 0.168296 Thermal correction to Enthalpy= 0.169240 Thermal correction to Gibbs Free Energy= 0.129741 Sum of electronic and zero-point Energies= -385.947253 Sum of electronic and thermal Energies= -385.940069 Sum of electronic and thermal Enthalpies= -385.939125 Sum of electronic and thermal Free Energies= -385.978624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.607 29.529 83.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.313 Rotational 0.889 2.981 28.206 Vibrational 103.830 23.567 14.615 Vibration 1 0.606 1.943 3.310 Vibration 2 0.623 1.887 2.505 Vibration 3 0.688 1.685 1.453 Vibration 4 0.743 1.532 1.076 Vibration 5 0.775 1.446 0.923 Vibration 6 0.793 1.401 0.853 Vibration 7 0.833 1.302 0.719 Vibration 8 0.903 1.144 0.549 Q Log10(Q) Ln(Q) Total Bot 0.210484D-59 -59.676780 -137.410865 Total V=0 0.269063D+15 14.429854 33.225967 Vib (Bot) 0.121896D-72 -72.914009 -167.890711 Vib (Bot) 1 0.190236D+01 0.279294 0.643098 Vib (Bot) 2 0.123217D+01 0.090672 0.208779 Vib (Bot) 3 0.649809D+00 -0.187214 -0.431077 Vib (Bot) 4 0.490400D+00 -0.309449 -0.712533 Vib (Bot) 5 0.430016D+00 -0.366516 -0.843933 Vib (Bot) 6 0.402937D+00 -0.394763 -0.908975 Vib (Bot) 7 0.351782D+00 -0.453727 -1.044744 Vib (Bot) 8 0.287030D+00 -0.542073 -1.248168 Vib (V=0) 0.155821D+02 1.192625 2.746121 Vib (V=0) 1 0.246698D+01 0.392165 0.902993 Vib (V=0) 2 0.182976D+01 0.262393 0.604182 Vib (V=0) 3 0.131991D+01 0.120544 0.277563 Vib (V=0) 4 0.120035D+01 0.079309 0.182615 Vib (V=0) 5 0.115948D+01 0.064263 0.147971 Vib (V=0) 6 0.114215D+01 0.057724 0.132914 Vib (V=0) 7 0.111135D+01 0.045851 0.105577 Vib (V=0) 8 0.107653D+01 0.032026 0.073742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.530132D+08 7.724384 17.786052 Rotational 0.325720D+06 5.512845 12.693794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026021 -0.000006905 -0.000001609 2 6 -0.000044214 0.000040491 0.000030058 3 6 0.000090266 0.000027964 -0.000018256 4 6 0.000053196 0.000042725 0.000062579 5 6 0.000015191 -0.000058747 -0.000068155 6 6 -0.000004952 0.000075015 -0.000073458 7 6 0.000025417 -0.000065358 0.000170055 8 6 -0.000076542 -0.000019214 -0.000178172 9 8 0.000040294 -0.000003949 0.000054202 10 1 0.000008235 -0.000029075 -0.000015003 11 1 0.000011329 0.000021486 0.000006239 12 1 -0.000023016 -0.000000259 0.000009866 13 1 -0.000009638 -0.000015433 0.000000885 14 1 -0.000015897 0.000008353 -0.000019651 15 1 -0.000048084 -0.000021582 0.000025194 16 1 -0.000000186 0.000010891 -0.000008612 17 1 0.000000190 -0.000010404 0.000008540 18 1 -0.000002359 -0.000002554 0.000009565 19 1 0.000006791 0.000006558 0.000005734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178172 RMS 0.000047066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107652 RMS 0.000018904 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 --- 0.00182 0.00466 0.00532 0.01979 0.02171 Eigenvalues --- 0.02297 0.02865 0.03078 0.03516 0.03902 Eigenvalues --- 0.03979 0.04205 0.04370 0.04677 0.04857 Eigenvalues --- 0.05277 0.05770 0.05867 0.06641 0.06742 Eigenvalues --- 0.07012 0.07509 0.08463 0.08697 0.08858 Eigenvalues --- 0.09395 0.10285 0.11456 0.14759 0.15406 Eigenvalues --- 0.17751 0.18873 0.20273 0.21378 0.21804 Eigenvalues --- 0.24282 0.25306 0.27361 0.28480 0.32801 Eigenvalues --- 0.33025 0.33201 0.33504 0.33535 0.33654 Eigenvalues --- 0.33820 0.33989 0.34157 0.34412 0.44279 Eigenvalues --- 0.83041 Angle between quadratic step and forces= 66.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054997 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97904 0.00001 0.00000 0.00008 0.00008 2.97912 R2 2.84010 0.00004 0.00000 0.00015 0.00015 2.84025 R3 2.05595 0.00000 0.00000 -0.00001 -0.00001 2.05594 R4 2.06126 0.00000 0.00000 0.00001 0.00001 2.06127 R5 2.89257 0.00003 0.00000 0.00005 0.00005 2.89262 R6 2.06205 0.00001 0.00000 0.00002 0.00002 2.06206 R7 2.06038 0.00001 0.00000 0.00002 0.00002 2.06040 R8 2.96069 0.00002 0.00000 -0.00004 -0.00004 2.96065 R9 2.97088 0.00004 0.00000 0.00021 0.00021 2.97109 R10 2.06035 0.00001 0.00000 0.00003 0.00003 2.06038 R11 3.05417 0.00005 0.00000 0.00054 0.00054 3.05471 R12 2.06300 -0.00000 0.00000 -0.00003 -0.00003 2.06297 R13 2.06560 0.00000 0.00000 -0.00001 -0.00001 2.06558 R14 2.82562 0.00001 0.00000 -0.00010 -0.00010 2.82552 R15 2.05919 -0.00000 0.00000 -0.00003 -0.00003 2.05916 R16 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R17 2.57590 0.00011 0.00000 0.00031 0.00031 2.57621 R18 2.84036 -0.00009 0.00000 -0.00073 -0.00073 2.83963 R19 2.06216 0.00002 0.00000 0.00002 0.00002 2.06218 R20 2.27615 0.00004 0.00000 0.00018 0.00018 2.27633 A1 1.84086 0.00001 0.00000 0.00015 0.00015 1.84101 A2 1.93040 -0.00001 0.00000 -0.00003 -0.00003 1.93038 A3 1.93287 -0.00001 0.00000 -0.00012 -0.00012 1.93275 A4 1.92427 -0.00000 0.00000 0.00003 0.00003 1.92429 A5 1.94969 0.00000 0.00000 -0.00013 -0.00013 1.94955 A6 1.88623 0.00001 0.00000 0.00011 0.00011 1.88634 A7 1.86531 -0.00001 0.00000 -0.00017 -0.00017 1.86514 A8 1.90821 0.00001 0.00000 -0.00004 -0.00004 1.90817 A9 1.94547 -0.00000 0.00000 0.00003 0.00003 1.94550 A10 1.91414 0.00000 0.00000 0.00019 0.00019 1.91433 A11 1.94733 0.00000 0.00000 -0.00012 -0.00012 1.94721 A12 1.88329 0.00000 0.00000 0.00012 0.00012 1.88341 A13 1.87768 0.00001 0.00000 0.00014 0.00014 1.87782 A14 1.84769 -0.00000 0.00000 0.00017 0.00017 1.84786 A15 1.96688 -0.00003 0.00000 -0.00028 -0.00028 1.96660 A16 1.94458 -0.00000 0.00000 -0.00019 -0.00019 1.94440 A17 1.93337 0.00002 0.00000 0.00052 0.00052 1.93388 A18 1.89259 -0.00000 0.00000 -0.00038 -0.00038 1.89221 A19 1.96867 -0.00002 0.00000 -0.00015 -0.00015 1.96852 A20 1.91780 0.00000 0.00000 -0.00003 -0.00003 1.91777 A21 1.89324 0.00000 0.00000 0.00019 0.00019 1.89342 A22 1.89217 0.00000 0.00000 -0.00007 -0.00007 1.89210 A23 1.91032 0.00000 0.00000 -0.00027 -0.00027 1.91005 A24 1.87967 0.00001 0.00000 0.00036 0.00036 1.88003 A25 1.70347 0.00000 0.00000 -0.00002 -0.00002 1.70344 A26 1.90421 -0.00001 0.00000 -0.00008 -0.00008 1.90413 A27 1.94863 -0.00000 0.00000 -0.00031 -0.00031 1.94832 A28 1.98532 0.00002 0.00000 0.00052 0.00052 1.98584 A29 2.00607 -0.00001 0.00000 -0.00028 -0.00028 2.00579 A30 1.90677 0.00000 0.00000 0.00014 0.00014 1.90691 A31 1.98678 0.00000 0.00000 -0.00008 -0.00008 1.98669 A32 2.02998 -0.00001 0.00000 -0.00005 -0.00005 2.02993 A33 1.99764 0.00000 0.00000 0.00019 0.00019 1.99783 A34 1.91465 -0.00002 0.00000 -0.00004 -0.00004 1.91461 A35 2.06346 0.00000 0.00000 0.00031 0.00031 2.06377 A36 1.91463 0.00002 0.00000 0.00046 0.00046 1.91509 A37 1.83300 0.00003 0.00000 0.00037 0.00037 1.83337 A38 2.16397 -0.00005 0.00000 -0.00045 -0.00045 2.16352 A39 2.25837 0.00001 0.00000 -0.00020 -0.00020 2.25816 D1 -0.11542 0.00000 0.00000 0.00039 0.00039 -0.11503 D2 1.95514 0.00001 0.00000 0.00049 0.00049 1.95564 D3 -2.24739 0.00001 0.00000 0.00063 0.00063 -2.24676 D4 1.96493 -0.00000 0.00000 0.00049 0.00049 1.96543 D5 -2.24768 0.00000 0.00000 0.00060 0.00060 -2.24709 D6 -0.16703 0.00001 0.00000 0.00074 0.00074 -0.16630 D7 -2.22754 -0.00000 0.00000 0.00053 0.00053 -2.22701 D8 -0.15697 0.00000 0.00000 0.00063 0.00063 -0.15634 D9 1.92368 0.00001 0.00000 0.00077 0.00077 1.92446 D10 -1.20195 -0.00000 0.00000 -0.00033 -0.00033 -1.20227 D11 1.17745 -0.00001 0.00000 -0.00018 -0.00018 1.17726 D12 2.99681 0.00000 0.00000 -0.00039 -0.00039 2.99642 D13 -0.90698 0.00000 0.00000 -0.00025 -0.00025 -0.90723 D14 0.89916 -0.00000 0.00000 -0.00046 -0.00046 0.89871 D15 -3.00463 -0.00001 0.00000 -0.00031 -0.00031 -3.00494 D16 1.10408 0.00001 0.00000 -0.00010 -0.00010 1.10398 D17 -0.97682 0.00000 0.00000 -0.00004 -0.00004 -0.97687 D18 -3.04285 0.00002 0.00000 0.00047 0.00047 -3.04238 D19 -0.96263 0.00000 0.00000 -0.00005 -0.00005 -0.96269 D20 -3.04353 -0.00000 0.00000 0.00000 0.00000 -3.04353 D21 1.17363 0.00002 0.00000 0.00052 0.00052 1.17414 D22 -3.04831 -0.00000 0.00000 -0.00025 -0.00025 -3.04857 D23 1.15397 -0.00001 0.00000 -0.00019 -0.00019 1.15378 D24 -0.91206 0.00001 0.00000 0.00032 0.00032 -0.91174 D25 -1.00524 -0.00001 0.00000 -0.00033 -0.00033 -1.00557 D26 -3.11861 -0.00001 0.00000 -0.00012 -0.00012 -3.11873 D27 1.11393 -0.00002 0.00000 -0.00064 -0.00064 1.11329 D28 1.01264 -0.00001 0.00000 -0.00015 -0.00015 1.01249 D29 -1.10074 -0.00000 0.00000 0.00006 0.00006 -1.10067 D30 3.13181 -0.00002 0.00000 -0.00045 -0.00045 3.13136 D31 3.12110 -0.00000 0.00000 -0.00041 -0.00041 3.12070 D32 1.00773 0.00001 0.00000 -0.00020 -0.00020 1.00754 D33 -1.04291 -0.00001 0.00000 -0.00071 -0.00071 -1.04362 D34 1.29277 0.00002 0.00000 -0.00035 -0.00035 1.29242 D35 -2.07982 0.00001 0.00000 -0.00151 -0.00151 -2.08133 D36 -0.74346 0.00000 0.00000 -0.00052 -0.00052 -0.74399 D37 2.16713 -0.00000 0.00000 -0.00169 -0.00169 2.16545 D38 -2.87565 -0.00002 0.00000 -0.00079 -0.00080 -2.87644 D39 0.03495 -0.00002 0.00000 -0.00196 -0.00196 0.03299 D40 -0.11927 0.00000 0.00000 0.00024 0.00024 -0.11904 D41 -2.18643 -0.00001 0.00000 -0.00030 -0.00030 -2.18673 D42 1.98746 -0.00001 0.00000 -0.00022 -0.00022 1.98724 D43 2.00862 -0.00000 0.00000 0.00005 0.00005 2.00867 D44 -0.05854 -0.00002 0.00000 -0.00048 -0.00048 -0.05902 D45 -2.16783 -0.00001 0.00000 -0.00041 -0.00041 -2.16824 D46 -2.22873 0.00001 0.00000 0.00029 0.00029 -2.22844 D47 1.98730 -0.00001 0.00000 -0.00024 -0.00024 1.98705 D48 -0.12200 -0.00000 0.00000 -0.00017 -0.00017 -0.12217 D49 1.27508 -0.00001 0.00000 -0.00017 -0.00017 1.27492 D50 -1.11875 0.00000 0.00000 -0.00020 -0.00020 -1.11895 D51 -3.00447 -0.00001 0.00000 -0.00009 -0.00009 -3.00456 D52 0.88488 0.00000 0.00000 -0.00012 -0.00012 0.88475 D53 -0.78785 0.00000 0.00000 0.00032 0.00032 -0.78753 D54 3.10150 0.00001 0.00000 0.00029 0.00029 3.10179 D55 -0.89256 0.00001 0.00000 -0.00043 -0.00043 -0.89299 D56 -3.10513 -0.00001 0.00000 -0.00130 -0.00130 -3.10643 D57 1.48216 0.00000 0.00000 -0.00040 -0.00040 1.48176 D58 -0.73041 -0.00001 0.00000 -0.00127 -0.00127 -0.73168 D59 -0.33813 -0.00000 0.00000 0.00072 0.00072 -0.33741 D60 3.05165 0.00002 0.00000 0.00201 0.00201 3.05366 D61 1.95593 0.00000 0.00000 0.00146 0.00146 1.95739 D62 -0.93747 0.00002 0.00000 0.00275 0.00275 -0.93472 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003689 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.613847D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5765 -DE/DX = 0.0 ! ! R2 R(1,6) 1.503 -DE/DX = 0.0 ! ! R3 R(1,18) 1.088 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0903 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5667 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5722 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0903 -DE/DX = 0.0 ! ! R11 R(4,5) 1.6165 -DE/DX = 0.0001 ! ! R12 R(4,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4952 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0916 -DE/DX = 0.0 ! ! R17 R(6,7) 1.3633 -DE/DX = 0.0001 ! ! R18 R(7,8) 1.5027 -DE/DX = -0.0001 ! ! R19 R(7,10) 1.0913 -DE/DX = 0.0 ! ! R20 R(8,9) 1.2046 -DE/DX = 0.0 ! ! A1 A(2,1,6) 105.4818 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.6025 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7382 -DE/DX = 0.0 ! ! A4 A(6,1,18) 110.2539 -DE/DX = 0.0 ! ! A5 A(6,1,19) 111.7012 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.0792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8647 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.3302 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.4688 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.6828 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.567 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.9112 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.5914 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.8747 -DE/DX = 0.0 ! ! A15 A(2,3,15) 112.6779 -DE/DX = 0.0 ! ! A16 A(4,3,8) 111.4057 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.8034 -DE/DX = 0.0 ! ! A18 A(8,3,15) 108.4155 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.788 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.8798 -DE/DX = 0.0 ! ! A21 A(3,4,14) 108.4851 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.4095 -DE/DX = 0.0 ! ! A23 A(5,4,14) 109.4377 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.7177 -DE/DX = 0.0 ! ! A25 A(4,5,6) 97.6 -DE/DX = 0.0 ! ! A26 A(4,5,11) 109.0987 -DE/DX = 0.0 ! ! A27 A(4,5,12) 111.6307 -DE/DX = 0.0 ! ! A28 A(6,5,11) 113.7801 -DE/DX = 0.0 ! ! A29 A(6,5,12) 114.9231 -DE/DX = 0.0 ! ! A30 A(11,5,12) 109.258 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.8291 -DE/DX = 0.0 ! ! A32 A(1,6,7) 116.3064 -DE/DX = 0.0 ! ! A33 A(5,6,7) 114.4672 -DE/DX = 0.0 ! ! A34 A(6,7,8) 109.6991 -DE/DX = 0.0 ! ! A35 A(6,7,10) 118.2456 -DE/DX = 0.0 ! ! A36 A(8,7,10) 109.7265 -DE/DX = 0.0 ! ! A37 A(3,8,7) 105.0442 -DE/DX = 0.0 ! ! A38 A(3,8,9) 123.9607 -DE/DX = -0.0001 ! ! A39 A(7,8,9) 129.3833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.5909 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 112.0498 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -128.7296 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 112.6106 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -128.7486 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -9.528 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -127.5981 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -8.9573 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 110.2632 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -68.8852 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 67.4522 -DE/DX = 0.0 ! ! D12 D(18,1,6,5) 171.682 -DE/DX = 0.0 ! ! D13 D(18,1,6,7) -51.9806 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) 51.492 -DE/DX = 0.0 ! ! D15 D(19,1,6,7) -172.1705 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 63.2531 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -55.9704 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -174.3155 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -55.1578 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) -174.3814 -DE/DX = 0.0 ! ! D21 D(16,2,3,15) 67.2735 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -174.6699 -DE/DX = 0.0 ! ! D23 D(17,2,3,8) 66.1065 -DE/DX = 0.0 ! ! D24 D(17,2,3,15) -52.2386 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -57.6151 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) -178.6903 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) 63.787 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 58.0114 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) -63.0638 -DE/DX = 0.0 ! ! D30 D(8,3,4,14) 179.4135 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 178.8028 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) 57.7276 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -59.7951 -DE/DX = 0.0 ! ! D34 D(2,3,8,7) 74.0503 -DE/DX = 0.0 ! ! D35 D(2,3,8,9) -119.2514 -DE/DX = 0.0 ! ! D36 D(4,3,8,7) -42.6274 -DE/DX = 0.0 ! ! D37 D(4,3,8,9) 124.0709 -DE/DX = 0.0 ! ! D38 D(15,3,8,7) -164.8079 -DE/DX = 0.0 ! ! D39 D(15,3,8,9) 1.8904 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -6.8203 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -125.2901 -DE/DX = 0.0 ! ! D42 D(3,4,5,12) 113.8604 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 115.0882 -DE/DX = 0.0 ! ! D44 D(13,4,5,11) -3.3817 -DE/DX = 0.0 ! ! D45 D(13,4,5,12) -124.2311 -DE/DX = 0.0 ! ! D46 D(14,4,5,6) -127.6804 -DE/DX = 0.0 ! ! D47 D(14,4,5,11) 113.8497 -DE/DX = 0.0 ! ! D48 D(14,4,5,12) -6.9997 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 73.0473 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -64.1113 -DE/DX = 0.0 ! ! D51 D(11,5,6,1) -172.1487 -DE/DX = 0.0 ! ! D52 D(11,5,6,7) 50.6927 -DE/DX = 0.0 ! ! D53 D(12,5,6,1) -45.1221 -DE/DX = 0.0 ! ! D54 D(12,5,6,7) 177.7193 -DE/DX = 0.0 ! ! D55 D(1,6,7,8) -51.1644 -DE/DX = 0.0 ! ! D56 D(1,6,7,10) -177.9852 -DE/DX = 0.0 ! ! D57 D(5,6,7,8) 84.8987 -DE/DX = 0.0 ! ! D58 D(5,6,7,10) -41.9221 -DE/DX = 0.0 ! ! D59 D(6,7,8,3) -19.3322 -DE/DX = 0.0 ! ! D60 D(6,7,8,9) 174.9619 -DE/DX = 0.0 ! ! D61 D(10,7,8,3) 112.1502 -DE/DX = 0.0 ! ! D62 D(10,7,8,9) -53.5557 -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 0.171720D+01 0.436469D+01 0.145590D+02 x 0.106033D+00 0.269510D+00 0.898988D+00 y 0.158929D+01 0.403957D+01 0.134745D+02 z -0.641638D+00 -0.163088D+01 -0.544003D+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 0.941599D+02 0.139531D+02 0.155249D+02 aniso 0.229765D+02 0.340477D+01 0.378831D+01 xx 0.832405D+02 0.123350D+02 0.137245D+02 yx -0.126364D+01 -0.187252D+00 -0.208346D+00 yy 0.101632D+03 0.150603D+02 0.167568D+02 zx -0.359168D+00 -0.532232D-01 -0.592188D-01 zy -0.898748D+01 -0.133181D+01 -0.148184D+01 zz 0.976075D+02 0.144639D+02 0.160933D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16012653 0.14566473 -0.16218458 6 0.32925211 -2.77533747 -0.48302041 6 2.97158792 -3.06365229 -1.62403447 6 4.91296953 -1.97840720 0.33019010 6 4.36009765 0.93697400 1.05326248 6 2.29927336 1.40304594 -0.82287492 6 3.04065537 1.23835274 -3.28427366 6 2.95146923 -1.47111043 -4.13193015 8 3.31161453 -2.35023906 -6.20032969 1 4.84936464 2.07394589 -3.81612000 1 6.05898382 2.04962910 0.71261204 1 3.80005294 1.13812702 3.02844569 1 6.82487465 -2.10903421 -0.43369155 1 4.83891779 -3.13686972 2.03874831 1 3.42465875 -5.01729475 -2.09632675 1 0.26883281 -3.68482668 1.36663088 1 -1.10804601 -3.65493000 -1.66863119 1 -1.64585575 0.77459738 -1.43653478 1 -0.74495186 0.58053602 1.76594159 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.171720D+01 0.436469D+01 0.145590D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.171720D+01 0.436469D+01 0.145590D+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 0.941599D+02 0.139531D+02 0.155249D+02 aniso 0.229765D+02 0.340477D+01 0.378831D+01 xx 0.834339D+02 0.123636D+02 0.137564D+02 yx 0.136920D+00 0.202895D-01 0.225751D-01 yy 0.919578D+02 0.136267D+02 0.151618D+02 zx -0.272350D+01 -0.403582D+00 -0.449045D+00 zy 0.500226D+01 0.741258D+00 0.824761D+00 zz 0.107088D+03 0.158688D+02 0.176564D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C8H10O1\ESSELMAN\07-Apr -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H10O anti-bredt olefin\\0,1\C,-0.0865927089,-0.1049222 148,-0.0445043129\C,0.0968659142,0.3090282167,1.4655128227\C,1.4476180 909,-0.2505345436,1.9186687377\C,2.5598489313,0.4476465226,1.064189102 4\C,2.3559039328,0.2332126919,-0.5246835146\C,1.2173466358,-0.73311350 61,-0.4493187331\C,1.5245268375,-1.922121739,0.1422557377\C,1.39011495 ,-1.7955873326,1.6339323623\O,1.4932261982,-2.6414136472,2.4852438498\ H,2.4800154821,-2.3888660808,-0.1027218943\H,3.2657850674,-0.192663956 1,-0.9467482727\H,2.1293322712,1.1728374325,-1.032050415\H,3.540941264 9,0.0574575699,1.3416788075\H,2.5510952064,1.5168220052,1.2913060496\H ,1.6282646974,-0.1026577213,2.9836733841\H,0.1053976898,1.397410336,1. 5432400632\H,-0.7197134374,-0.0647802144,2.0837663318\H,-0.898418348,- 0.8216199727,-0.1491011902\H,-0.3226335216,0.7656453374,-0.6578420959\ \Version=ES64L-G16RevC.01\State=1-A\HF=-386.1083654\RMSD=3.343e-09\RMS F=4.707e-05\ZeroPoint=0.1611127\Thermal=0.1682963\ETot=-385.9400692\HT ot=-385.939125\GTot=-385.9786242\Dipole=0.1060334,1.589288,-0.6416376\ DipoleDeriv=-0.0216294,-0.0547047,0.134662,0.0691711,0.0497119,-0.0402 684,0.1777768,-0.3180697,0.1219067,0.0438346,0.0839256,-0.0818786,0.02 83112,0.0632491,-0.0064009,-0.0813295,0.0435875,0.1380107,0.1045623,-0 .0293781,0.0430492,0.0324282,-0.1786014,0.1462825,0.0007062,0.0715703, 0.0154132,0.0667126,-0.088853,0.0647739,-0.0361987,0.000786,0.0311151, 0.0833101,0.1378613,0.0930763,0.017567,-0.0889394,-0.032868,-0.0226447 ,0.2344568,-0.052914,-0.107702,-0.3383043,0.2051946,0.2803835,0.177503 8,-0.1514634,-0.0213744,0.6018586,-0.1935914,-0.1193885,0.4307258,-0.5 092532,-0.0987563,-0.3707993,-0.015771,-0.1056427,-0.8262897,-0.010521 2,-0.0307291,0.1096672,-0.6301103,0.0495051,0.1536481,0.0856275,-0.033 7374,1.3042787,-0.6904155,0.0543966,-0.7282029,1.6014017,-0.2999588,0. 0901691,-0.1762313,0.0220416,-1.0050992,0.629258,-0.0004412,0.5694609, -1.0373268,-0.0464859,0.1071221,0.1042944,0.0399182,0.108234,0.1124732 ,0.0084222,0.0367412,0.0587633,-0.0599309,0.0237673,0.0767177,0.078528 8,0.0259859,-0.0424952,0.0521175,0.0215514,0.0157116,0.0440238,0.04920 32,-0.036503,-0.018357,-0.1301957,0.1145168,-0.0049511,0.0817243,-0.03 25982,-0.1134035,0.0089408,-0.0369292,0.0665339,0.0236449,0.0260529,-0 .0317128,-0.0318082,0.016501,0.0459406,-0.0050548,-0.0053163,-0.041076 9,-0.1587954,-0.0591266,-0.0205405,-0.0819029,0.0148739,0.0286284,-0.0 169867,-0.0140274,-0.0072263,0.0541653,-0.035092,-0.0247146,-0.0236478 ,-0.1066996,0.0414206,-0.012454,0.0081907,0.025233,-0.1395139,-0.03799 73,0.0144968,-0.0363744,0.0437239,-0.0771492,-0.0128782,0.0682875,-0.0 487308,0.0288788,0.0424317,0.0883346,-0.0324162,-0.0187364,-0.0390103, -0.0303614,-0.0233273,-0.0816039,-0.012389,-0.0284359,-0.0096849,0.008 9906,0.0348432,0.0337459,0.0161297,-0.0112875,0.0544267,-0.0443657,0.0 951283,-0.0483665,0.0788458,-0.0246957\Polar=83.2405194,-1.2636424,101 .6316051,-0.3591677,-8.9874839,97.6075106\Quadrupole=4.3212744,-2.9022 885,-1.4189859,-0.5840192,-1.0860982,2.9974107\PG=C01 [X(C8H10O1)]\NIm ag=0\\0.53794309,0.04384740,0.57276009,0.04174350,-0.09041938,0.376986 19,-0.07349725,0.00355927,0.00733626,0.49584432,-0.00749317,-0.0701814 5,-0.01923660,0.03193493,0.56841481,-0.01932033,-0.00611876,-0.1081317 7,-0.09326818,-0.02547163,0.40667483,-0.00235487,-0.00207819,-0.014117 17,-0.14219757,0.04152527,-0.01832597,0.38813918,-0.01257578,0.0053255 0,0.00521592,0.02244822,-0.08612946,-0.00043166,-0.00288006,0.36419348 ,-0.02554820,0.00852902,-0.02219313,-0.02161456,0.00713851,-0.08316351 ,0.05517745,0.02844754,0.63386056,0.00066130,0.00070629,0.00279894,-0. 03778105,-0.01221688,0.01789680,-0.10613401,-0.01391271,0.01906418,0.5 2077051,0.00019571,0.00071555,-0.00032775,0.00837273,0.00664452,-0.006 03184,-0.02360927,-0.08142715,0.01107152,-0.05672829,0.56302319,-0.000 01318,0.00097795,0.00157855,-0.00421396,-0.00435905,0.00499877,0.02066 935,0.00854616,-0.08944222,0.04737419,0.02448847,0.33130185,-0.0296767 9,-0.01995308,0.00423080,0.00230928,0.00046758,-0.00036671,0.00451272, 0.00546550,0.01246192,-0.06660456,0.00466442,0.00994052,0.53397275,0.0 0662188,0.00895022,-0.00292873,0.00152811,0.00130996,-0.00086538,0.002 79463,-0.00018114,0.00662187,0.00356524,-0.06317855,0.00572451,-0.0757 0236,0.54949362,0.00746011,0.01028379,0.00474717,-0.00119679,0.0004807 2,0.00035544,-0.00127816,-0.00025570,-0.02020317,-0.01528415,-0.002446 53,-0.08606258,-0.08810057,-0.08964593,0.35600613,-0.16570226,0.035341 17,0.02341312,0.00602751,0.00229449,0.02324646,0.00096184,0.00385194,- 0.00221450,-0.00712747,-0.01005140,-0.02261628,-0.14764222,-0.05980016 ,0.02423748,0.45880408,0.04218764,-0.09493239,0.01469622,-0.00192301,- 0.00822462,-0.01982226,0.00434170,-0.00265139,-0.00555502,-0.01114642, -0.01482654,-0.02773455,-0.04179150,-0.12676439,0.01060861,-0.06501200 ,0.58167241,0.02600243,-0.00714074,-0.07536843,0.02362217,-0.01396248, -0.02033169,0.00136529,0.00619081,-0.02628183,-0.01775135,-0.01534321, -0.01097208,0.02396184,0.01022640,-0.03889870,-0.04355225,-0.15210839, 0.32479306,-0.01291443,0.03229216,-0.01253814,0.00082634,-0.00266665,- 0.00227170,0.01501648,-0.00011723,0.00104409,-0.00015817,-0.00778214,0 .00192337,0.00461038,-0.02231094,0.00520749,-0.09827487,0.08290030,-0. 01153553,0.39633804,0.00787736,-0.02207646,-0.01080174,0.00456089,0.00 299055,0.00462656,-0.00908937,-0.01033258,-0.01601440,-0.00319299,-0.0 1158874,0.00562218,-0.01298017,-0.02962425,0.00391692,0.08226876,-0.30 666601,0.14506136,-0.19819058,0.51245072,0.00058746,-0.00445864,0.0209 0379,-0.00608489,0.00156976,-0.00730002,0.00859876,-0.01639436,-0.0202 4849,0.00129080,-0.00286075,-0.00813682,-0.00272886,0.02096034,0.00030 528,0.00162379,0.13658632,-0.12895769,-0.06611573,-0.11947856,0.371787 34,0.00045506,0.00148303,0.00031273,-0.00312464,0.03562896,0.00272813, -0.08052031,-0.00343801,-0.00607777,0.00229369,-0.02126706,-0.00594963 ,0.00032797,-0.00023556,0.00865122,0.00277008,-0.01170786,-0.00002047, -0.06219688,0.02557839,-0.00813152,0.22685138,0.00377641,-0.00294937,- 0.00409562,0.01752949,-0.02132701,0.00919781,-0.00332194,-0.07838828,- 0.02210875,-0.00739784,-0.01875925,0.00576460,0.00294840,-0.00225220,0 .00780091,-0.01666249,-0.01711031,0.01534734,0.01629786,-0.05575789,-0 .03919748,-0.05190716,0.60409068,-0.00131364,-0.00223757,-0.00988871,0 .00710220,0.01028176,0.00832932,-0.01444536,-0.02710387,-0.07835225,-0 .00562539,0.01020201,0.00809956,0.00056773,-0.00123728,-0.01172678,-0. 00152857,0.04277845,-0.01923755,0.03591366,-0.01591827,-0.11947160,0.0 2617636,-0.27385403,0.64971318,0.00041348,-0.00011527,0.00056324,-0.00 135804,-0.00572163,-0.00058313,0.02246008,0.00252464,0.00063887,-0.001 48618,0.00237378,0.00101003,-0.00057192,0.00043707,-0.00210655,0.00310 540,0.00065550,-0.00447723,0.01037913,0.00025179,-0.00048617,-0.066486 32,0.03541296,-0.03797169,0.02720095,-0.00207092,0.00047598,-0.0002889 7,-0.00448734,-0.00391889,-0.00222118,0.00266385,-0.04351666,0.0328196 9,0.00341786,-0.00352046,-0.00021353,-0.00102111,-0.00190539,-0.002685 76,0.00119520,0.00674591,0.00380332,0.00435062,0.01134301,0.03326031,0 .03798682,-0.40977567,0.29997927,-0.03965483,0.44634413,0.00221896,0.0 0028834,0.00327334,0.00059141,0.00020435,0.00018230,0.00177876,0.01777 424,0.00539294,0.00012175,-0.00018593,-0.00065650,-0.00216709,0.002682 14,0.00200257,0.00842887,-0.00758638,-0.00842110,-0.01422026,0.0306034 5,-0.06023542,-0.04450600,0.31221471,-0.39704181,0.04492491,-0.3654517 2,0.44839240,0.00234385,0.00254123,0.00165640,-0.00050290,-0.00040262, 0.00031446,0.00073377,-0.00080261,0.00072746,-0.00082393,0.00017839,0. 00023734,0.00109602,-0.00084149,-0.00291939,-0.00811073,0.00776455,0.0 0063026,-0.24787452,0.10759166,0.06867703,-0.01068055,0.00792268,-0.00 727997,0.00404454,-0.00419767,0.00262463,0.25685715,0.00167543,-0.0027 7713,0.00734419,-0.00077196,0.00050094,0.00138357,0.00049044,0.0000417 8,-0.00072454,-0.00047433,0.00040070,0.00037405,0.00202550,0.00133170, -0.00343545,0.02389430,-0.00425804,-0.01020209,0.09633877,-0.08667908, -0.00840733,-0.00740558,0.00613120,-0.00926041,0.00313824,-0.00493952, 0.00441555,-0.12073618,0.08994805,0.00132610,0.00416787,0.00360193,-0. 00141805,0.00153077,0.00032174,-0.00342390,-0.00130107,-0.00231739,-0. 00001577,-0.00066120,-0.00029999,-0.00027378,-0.00062137,-0.00220006,- 0.01870312,0.01113602,0.00321397,0.06286559,-0.02471081,-0.05351692,0. 02554504,-0.00772615,-0.01178112,-0.00210448,-0.00147567,0.00141249,-0 .06411668,0.01992443,0.06166499,-0.00240603,-0.00467949,0.00010587,0.0 0024462,0.00008332,-0.00035245,-0.00016333,-0.00069043,-0.00044431,0.0 0421342,-0.00110942,-0.00515884,-0.23167283,0.08892658,0.08773018,-0.0 2234362,0.01135034,0.01028642,0.00047174,-0.00005588,-0.00289538,0.000 26205,0.00021860,-0.00002525,0.00005939,0.00012999,-0.00019671,0.00095 625,-0.00024113,0.00065439,0.25279833,-0.00286662,-0.00285704,0.000011 90,0.00028117,-0.00022607,-0.00005211,-0.00053009,-0.00034943,0.000062 74,0.00334720,-0.00205499,-0.00138729,0.09001040,-0.09474664,-0.037712 82,-0.01589683,0.01247490,0.00999648,-0.00017785,-0.00032284,-0.001154 82,-0.00000937,0.00063078,0.00029352,0.00000917,0.00004288,-0.00039455 ,0.00025899,-0.00027243,-0.00017287,-0.09553153,0.09419143,-0.00043891 ,-0.00024658,0.00119697,-0.00063934,0.00002264,0.00027315,-0.00148053, -0.00186452,-0.00290581,0.02224813,-0.00915319,-0.01607335,0.08858364, -0.03530299,-0.07771730,-0.00499751,-0.00091237,0.00010941,-0.00010169 ,0.00081081,-0.00074505,-0.00037447,-0.00058889,-0.00025975,0.00000776 ,0.00045132,-0.00002468,0.00006381,0.00045039,0.00012853,-0.09146269,0 .04143971,0.09003819,0.00159681,-0.00078864,0.00021337,-0.00031578,0.0 0020073,-0.00017775,-0.00005749,-0.00028344,0.00017080,-0.00203618,0.0 0234937,-0.00191949,-0.06555475,0.05344815,-0.02482498,0.00651003,-0.0 2228349,0.01031008,-0.00296134,-0.00191325,0.00285176,-0.00013511,-0.0 0114168,-0.00074090,0.00031600,-0.00006450,0.00096415,0.00035822,-0.00 016410,-0.00011413,-0.00373532,0.02274618,-0.01281765,0.06488193,0.001 27050,0.00061024,-0.00014812,-0.00012910,-0.00010908,0.00008423,-0.000 08560,0.00032787,-0.00063645,-0.00090436,0.00497495,-0.00496711,0.0514 5054,-0.23862037,0.10286671,0.00531563,-0.02029531,0.00578105,-0.00505 289,-0.00018320,0.00452516,-0.00095497,-0.00218927,-0.00243990,0.00050 831,-0.00001571,0.00177867,-0.00003785,0.00056103,-0.00000172,0.002262 44,-0.00903087,0.00480655,-0.05233831,0.26068574,0.00006012,0.00003916 ,-0.00058873,-0.00024825,0.00018727,-0.00018829,-0.00090499,-0.0000179 3,-0.00228222,-0.00657262,0.02146178,-0.01245284,-0.02343211,0.1028156 0,-0.10117700,0.00028025,-0.00397415,0.00040807,0.00074305,0.00189731, 0.00218465,-0.00028140,-0.00116221,0.00025447,-0.00001894,0.00023423,0 .00027763,-0.00018602,0.00002898,-0.00007783,0.00164864,-0.01066083,0. 00623674,0.02753450,-0.11071605,0.10929680,0.00030173,0.00012050,0.000 00342,-0.00308055,-0.00282159,0.00375299,-0.01922104,0.00759773,-0.005 08515,-0.25821237,0.08661604,-0.05974707,-0.00159643,0.00262357,0.0007 1609,0.00059203,-0.00035771,0.00090169,-0.00078675,-0.00075081,-0.0002 9422,0.00043709,0.00161887,-0.00098921,0.00019324,-0.00077335,0.000671 97,0.00020741,-0.00013834,-0.00002535,0.00188262,-0.00034073,0.0004770 6,0.00020772,-0.00065296,-0.00025807,0.27841256,0.00039006,-0.00007601 ,0.00064072,-0.00255311,-0.00128334,0.00206772,-0.01566187,0.00504174, -0.00421769,0.08622214,-0.08643633,0.02378833,-0.00396436,0.00060633,- 0.00349971,0.00083460,0.00155215,0.00064240,0.00082116,-0.00093934,0.0 0043438,0.00003763,0.00158216,-0.00112059,0.00013445,0.00005629,0.0003 5815,-0.00030058,-0.00050617,-0.00035135,-0.00049830,0.00152768,0.0001 1717,-0.00033227,0.00055952,-0.00010971,-0.09336167,0.08693586,0.00031 895,0.00032146,0.00060030,0.00282350,0.00247730,-0.00166111,0.01436180 ,-0.00736792,0.00526692,-0.06086143,0.02377024,-0.05847986,-0.02420912 ,0.00935799,-0.01566971,0.00201320,0.00201547,-0.00096825,0.00071409,- 0.00127673,0.00070899,0.00024811,0.00086543,-0.00024284,-0.00000128,-0 .00072968,0.00023500,-0.00025557,-0.00054321,-0.00038980,-0.00049818,0 .00049645,0.00179211,-0.00110352,-0.00080294,-0.00357651,0.06009447,-0 .02645246,0.06975562,-0.00020235,0.00006782,0.00016278,0.00142087,-0.0 0140889,-0.00083624,-0.00151961,-0.02167608,-0.00425053,-0.04892412,0. 00664741,0.00053426,-0.00061484,-0.00451103,-0.00141644,0.00083515,-0. 00021928,-0.00017281,-0.00095925,-0.00168119,-0.00091272,-0.00270517,- 0.00142190,0.00208347,0.00050735,-0.00096655,0.00016183,0.00027705,0.0 0009665,-0.00009487,0.00005878,-0.00012682,0.00012473,0.00090154,0.000 00831,0.00033091,0.00103035,0.02873125,0.00604230,0.04939767,0.0002292 1,0.00008076,0.00013936,0.00132231,0.00056249,-0.00034957,-0.00032895, -0.01426875,-0.00230288,0.00631599,-0.29532416,-0.05206438,0.00128692, -0.00155139,0.00171715,-0.00029582,-0.00142202,-0.00008706,-0.00149555 ,-0.00066927,-0.00108000,-0.00130200,0.00091248,0.00069166,0.00018673, -0.00088606,0.00042055,0.00024988,0.00054286,0.00012813,-0.00050059,0. 00014865,-0.00028854,-0.00019179,0.00139725,-0.00009987,0.00022596,-0. 01038813,-0.00194229,-0.00503300,0.31919486,-0.00057746,0.00000251,-0. 00034939,-0.00127924,-0.00021023,-0.00016115,0.00362816,0.01996575,0.0 0301855,-0.00066899,-0.05246936,-0.05121933,-0.00054647,-0.02621911,-0 .00974501,0.00182089,0.00032628,-0.00120446,-0.00284630,-0.00219960,0. 00117952,0.00433610,-0.00211538,-0.00564580,-0.00075687,0.00166278,0.0 0075755,-0.00017744,-0.00026160,0.00022591,-0.00016361,-0.00075844,-0. 00217707,-0.00003711,0.00029896,0.00169262,0.00017094,0.00796556,0.001 70883,-0.00202631,0.05449121,0.06157329,-0.00340519,0.00212788,-0.0022 1928,-0.00362327,-0.00533976,-0.02664181,-0.05474693,-0.00765853,-0.04 176964,0.00401347,0.00377822,0.01999449,-0.00112071,-0.00082743,0.0029 7582,-0.00240500,-0.00032207,0.00181937,0.00097736,-0.00035163,0.00009 662,-0.00066579,0.00140978,-0.00032749,-0.00046490,-0.00045765,0.00047 634,0.00005520,-0.00001804,-0.00017431,0.00003136,0.00012218,0.0006771 1,0.00000279,0.00010959,0.00063175,0.00043787,0.00079138,-0.00053880,0 .00076999,-0.00001993,-0.00051349,0.05890806,0.00338613,-0.00110467,-0 .00045915,0.00222897,0.00133006,0.01413333,-0.00629304,-0.04768733,-0. 03274322,0.00191470,0.00140060,0.01501122,-0.00313102,-0.00197742,0.00 168632,-0.00078165,-0.00221092,-0.00536676,-0.00008013,-0.00198619,-0. 00266015,-0.00574526,-0.00761065,-0.02997277,0.00049199,0.00432828,0.0 0205044,0.00035716,0.00008032,-0.00047371,0.00004341,0.00006680,0.0006 2994,0.00012769,0.00015538,0.00054352,0.00014885,0.00033678,-0.0004282 8,0.00052767,0.00014618,-0.00013068,0.00753189,0.05412779,-0.00013928, 0.00011534,0.00048324,-0.00025022,-0.00125650,-0.00489988,-0.04302125, -0.03562939,-0.30231865,-0.00290618,-0.00244236,-0.01205362,0.00056498 ,0.00016789,0.00000938,0.00043156,0.00003220,-0.00033989,-0.00041291,- 0.00083360,-0.00095163,-0.00090887,0.00104255,-0.00760233,0.00063210,0 .00071609,0.00285708,-0.00004152,-0.00016097,-0.00013152,-0.00002144,- 0.00002672,-0.00034896,0.00002589,-0.00003282,-0.00027948,0.00043467,- 0.00020668,0.00037052,-0.00000463,0.00054900,0.00019842,0.04633942,0.0 3765400,0.32484336,-0.00094603,-0.00501715,-0.00139022,-0.04609729,-0. 00680021,0.00472214,-0.00483664,0.03238223,0.00276371,0.00157792,0.001 24851,0.00044195,-0.00001331,-0.00011110,-0.00052114,0.00017904,0.0005 6730,0.00042123,0.00076022,-0.00096552,0.00086240,-0.00628148,-0.00108 273,-0.00381485,0.00165135,0.00230219,-0.00037135,0.00002955,-0.000140 53,-0.00020692,0.00002926,-0.00004642,0.00001740,-0.00008473,-0.000015 12,0.00017553,0.00043402,-0.00035054,-0.00047389,-0.00046521,-0.000651 95,-0.00015708,0.00071005,-0.00051423,-0.00015802,0.05123948,-0.000340 58,-0.00573322,-0.00109682,-0.00575988,-0.30846730,-0.01558694,0.00217 553,-0.01290684,-0.00060117,-0.00137554,0.00086149,-0.00033967,0.00016 879,0.00001864,0.00029912,-0.00093201,0.00033244,-0.00034712,-0.000737 33,0.00029532,-0.00008229,0.00235803,0.00114937,0.00261636,-0.00037543 ,-0.00073437,-0.00027788,0.00007484,0.00009103,0.00011085,-0.00000126, 0.00004650,-0.00002277,0.00001339,0.00010472,-0.00012487,-0.00019238,0 .00049564,0.00041587,0.00060314,0.00086426,-0.00047502,0.00025837,0.00 003548,0.00033698,0.00384839,0.33161159,-0.00082605,-0.03026171,-0.012 39112,0.00545186,-0.01524598,-0.04021390,-0.00185260,0.01423588,0.0007 1979,0.00078370,-0.00066597,0.00029251,0.00017283,-0.00041379,0.000085 14,-0.00375636,0.00229034,-0.00091490,0.00056916,-0.00125290,0.0035609 4,-0.00192906,-0.00190616,-0.00434347,0.00040176,0.00069390,0.00100526 ,-0.00008189,-0.00016069,0.00005351,0.00000819,0.00009231,0.00001249,0 .00007752,0.00013081,-0.00012913,0.00003715,-0.00000052,-0.00019561,0. 00011282,-0.00013276,0.00028849,0.00037025,-0.00008431,-0.00001050,0.0 0073202,0.01607061,0.05230152,0.00520382,0.00164496,-0.00438156,-0.193 60697,-0.06852837,0.11135413,-0.02042157,-0.00990697,0.01600474,-0.005 15783,0.00356794,-0.00280732,0.00042450,-0.00002644,-0.00035579,-0.000 19551,0.00014295,-0.00085872,-0.00015436,-0.00016151,-0.00028633,0.000 38804,-0.00218822,0.00144278,0.00001604,0.00105997,-0.00114653,0.00013 440,0.00009835,0.00010207,0.00006387,-0.00000035,0.00000444,0.00003206 ,0.00002133,0.00009667,-0.00132271,-0.00095310,0.00120405,0.00033273,0 .00008416,-0.00011590,0.00080468,-0.00038896,-0.00041028,0.00068389,-0 .00044090,-0.00053859,0.21146545,0.00685789,0.00094211,-0.00747503,-0. 07082430,-0.08461131,0.05514214,0.00982236,0.00325222,-0.00798214,0.00 197400,-0.00084473,0.00095557,-0.00039932,-0.00057804,0.00018237,-0.00 023348,0.00117272,-0.00146062,0.00023480,-0.00093741,0.00055124,0.0013 2633,0.00174376,-0.00228752,-0.00033707,-0.00013997,0.00071037,0.00001 689,0.00001673,0.00010703,0.00002951,0.00000507,0.00007442,0.00002745, 0.00007929,-0.00012078,0.00047584,0.00094867,-0.00006855,0.00036661,0. 00050575,0.00001718,-0.00071474,0.00033707,0.00002898,-0.02445149,-0.0 1063949,0.01818428,0.07544411,0.08706290,0.01912424,0.00730280,-0.0182 3351,0.11255141,0.05543037,-0.12945257,-0.00854311,-0.00662375,0.00755 947,-0.00226388,0.00126945,0.00011420,-0.00068402,-0.00035412,0.000161 36,-0.00137023,0.00152317,-0.00259703,0.00016121,-0.00130004,0.0001237 9,0.00077586,0.00117916,-0.00110266,0.00013826,-0.00101115,0.00065781, 0.00006586,0.00003308,0.00025500,0.00010399,-0.00006227,0.00011683,0.0 0001411,0.00005351,0.00005192,-0.00082818,-0.00001686,0.00063512,0.000 20979,0.00023858,-0.00013342,0.00056384,-0.00050561,0.00047755,-0.0017 4432,-0.00019566,0.00112863,-0.11855718,-0.05623808,0.14066988,-0.1954 3897,-0.13040332,-0.01943754,-0.00040069,-0.00004429,0.00037856,0.0002 9508,-0.00000796,-0.00047583,0.00085846,0.00059242,0.00054745,-0.00433 524,0.00307726,0.00221964,-0.02272135,-0.01948757,-0.00314422,0.002113 12,-0.00037402,0.00086675,-0.00066978,-0.00116814,-0.00057098,0.000021 88,0.00032785,0.00006020,0.00074610,0.00042322,0.00044904,-0.00116459, -0.00107068,-0.00014804,0.00031403,0.00009506,0.00003008,0.00007847,0. 00004303,0.00003295,0.00002777,0.00001700,0.00003066,-0.00007721,0.000 12821,-0.00006191,0.00012539,0.00055318,0.00029786,0.00143920,0.000289 97,0.00013903,0.21207443,-0.13574207,-0.16995539,-0.01200441,-0.003741 12,-0.00443750,-0.00114861,0.00018679,-0.00015278,-0.00016811,-0.00007 727,-0.00035911,-0.00006378,0.00167695,-0.00105460,0.00006213,0.012741 25,0.00882232,0.00240251,0.00184829,0.00016859,-0.00099923,0.00020262, 0.00027344,-0.00046119,0.00001239,0.00004492,-0.00001722,-0.00019726,0 .00021445,-0.00007138,0.00044360,0.00062748,-0.00020481,0.00004069,0.0 0034850,-0.00026142,-0.00005968,-0.00000702,-0.00004884,0.00001759,0.0 0007859,0.00004758,-0.00014134,0.00009936,0.00001634,-0.00025932,0.000 38096,-0.00130812,0.00025822,0.00144658,0.00002247,0.14230139,0.180074 63,-0.02000721,-0.01157747,-0.04416436,-0.02215997,-0.02066956,-0.0069 8830,0.00075452,-0.00187830,-0.00228091,0.00020221,0.00007973,-0.00014 208,0.00242773,-0.00092990,-0.00058333,0.01057141,0.00625848,-0.000243 21,-0.00117537,0.00135254,-0.00031765,-0.00077117,-0.00022757,0.000378 41,0.00016536,0.00037734,-0.00018425,-0.00017869,-0.00011891,-0.000286 97,0.00074115,0.00015550,0.00025365,-0.00013298,-0.00042241,0.00016319 ,0.00000853,0.00004382,0.00005061,0.00003749,0.00005358,0.00001038,-0. 00061816,0.00055624,-0.00014102,-0.00132015,-0.00092991,-0.00355166,0. 00002335,0.00004094,0.00207411,0.01736204,0.01658665,0.05421345,-0.062 37499,0.03930344,-0.02845652,-0.00108695,0.00130877,-0.00224941,0.0000 5422,-0.00032044,-0.00057274,0.00005710,-0.00003734,-0.00024719,0.0021 4998,0.00134401,-0.00119408,-0.00526212,0.02434061,-0.01780819,-0.0052 1224,0.00157805,0.00248043,-0.00031931,-0.00084296,0.00134711,-0.00000 147,0.00025955,-0.00041583,0.00015312,0.00190929,-0.00027089,0.0004140 3,-0.00017802,0.00025675,-0.00024043,-0.00087056,0.00037090,0.00000476 ,-0.00002989,0.00008835,-0.00016869,-0.00009858,-0.00012047,-0.0002018 1,0.00004763,-0.00009211,0.00130453,0.00010164,-0.00003058,-0.00012972 ,0.00009464,0.00014333,0.00671391,-0.01951171,0.01406988,0.06414608,0. 04277352,-0.21721732,0.12123402,-0.00357627,0.00716272,-0.00853541,-0. 00012219,-0.00019081,-0.00163654,-0.00003679,0.00029903,-0.00012371,-0 .00122210,0.00072391,-0.00022285,0.00192851,-0.01341091,0.00656679,0.0 0352733,0.00051507,-0.00111393,-0.00062897,-0.00039396,-0.00094965,0.0 0006721,-0.00002867,0.00041272,0.00056000,-0.00042841,0.00046219,-0.00 017980,0.00009814,-0.00021829,0.00054784,0.00063931,0.00003997,0.00002 187,-0.00000647,-0.00005932,-0.00002171,0.00007563,0.00006160,-0.00027 817,0.00013308,-0.00007033,0.00005768,0.00219379,-0.00026522,0.0002728 2,0.00023806,-0.00074505,0.00470738,-0.01661340,0.01124922,-0.04839815 ,0.23621120,-0.03065764,0.12043260,-0.12206235,-0.00710538,0.02108856, -0.01864337,0.00105894,-0.00150786,-0.00382865,0.00016906,0.00024489,- 0.00039418,-0.00040325,-0.00003815,0.00031116,0.00267179,-0.01055843,0 .00621229,0.00207593,-0.00010449,-0.00087301,0.00017680,-0.00043027,-0 .00007827,0.00002404,0.00007940,0.00011740,0.00023991,-0.00067904,0.00 012354,-0.00005997,-0.00016589,0.00009390,-0.00029365,-0.00015813,0.00 018594,-0.00004173,-0.00008270,0.00005969,-0.00008584,-0.00008187,-0.0 0001794,-0.00114205,0.00055963,-0.00016209,0.00002157,0.00023033,0.002 30199,-0.00077406,-0.00036181,-0.00250649,0.00142427,-0.00238056,0.001 73990,0.03270125,-0.12608621,0.13742055\\0.00002602,0.00000691,0.00000 161,0.00004421,-0.00004049,-0.00003006,-0.00009027,-0.00002796,0.00001 826,-0.00005320,-0.00004272,-0.00006258,-0.00001519,0.00005875,0.00006 816,0.00000495,-0.00007501,0.00007346,-0.00002542,0.00006536,-0.000170 06,0.00007654,0.00001921,0.00017817,-0.00004029,0.00000395,-0.00005420 ,-0.00000824,0.00002908,0.00001500,-0.00001133,-0.00002149,-0.00000624 ,0.00002302,0.00000026,-0.00000987,0.00000964,0.00001543,-0.00000088,0 .00001590,-0.00000835,0.00001965,0.00004808,0.00002158,-0.00002519,0.0 0000019,-0.00001089,0.00000861,-0.00000019,0.00001040,-0.00000854,0.00 000236,0.00000255,-0.00000956,-0.00000679,-0.00000656,-0.00000573\\\@ The archive entry for this job was punched. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 57 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 37.5 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 08:05:51 2025.