Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023237/Gau-9069.inp" -scrdir="/home/scan-user-1/run/10023237/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9070. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100511.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29436 0. 0.33667 C -0.4177 -0.77872 -0.85068 C -0.4177 0.77872 -0.85068 H -2.11824 0. 1.42148 H -0.45503 -1.23099 -1.86012 H -0.45503 1.23099 -1.86012 H -3.34933 0. 0.02727 O -1.67526 1.15775 -0.25155 O -1.67526 -1.15775 -0.25155 C 0.69348 -0.77207 1.42429 C 0.69348 0.77207 1.42429 C 0.79292 1.30237 -0.02949 C 2.02116 0.67101 -0.65904 C 2.02116 -0.67101 -0.65904 C 0.79292 -1.30237 -0.02949 H 1.54014 -1.1592 2.01698 H -0.2252 1.1668 1.89418 H 0.81848 2.40918 -0.04054 H 2.80136 1.30843 -1.043 H 2.80136 -1.30843 -1.043 H 0.81848 -2.40918 -0.04054 H -0.2252 -1.16681 1.89418 H 1.54014 1.1592 2.01698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.099 estimate D2E/DX2 ! ! R2 R(1,7) 1.0994 estimate D2E/DX2 ! ! R3 R(1,8) 1.4386 estimate D2E/DX2 ! ! R4 R(1,9) 1.4386 estimate D2E/DX2 ! ! R5 R(2,3) 1.5574 estimate D2E/DX2 ! ! R6 R(2,5) 1.1067 estimate D2E/DX2 ! ! R7 R(2,9) 1.4436 estimate D2E/DX2 ! ! R8 R(2,15) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1067 estimate D2E/DX2 ! ! R10 R(3,8) 1.4436 estimate D2E/DX2 ! ! R11 R(3,12) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.5441 estimate D2E/DX2 ! ! R13 R(10,15) 1.5507 estimate D2E/DX2 ! ! R14 R(10,16) 1.1036 estimate D2E/DX2 ! ! R15 R(10,22) 1.1048 estimate D2E/DX2 ! ! R16 R(11,12) 1.5507 estimate D2E/DX2 ! ! R17 R(11,17) 1.1048 estimate D2E/DX2 ! ! R18 R(11,23) 1.1036 estimate D2E/DX2 ! ! R19 R(12,13) 1.5177 estimate D2E/DX2 ! ! R20 R(12,18) 1.1072 estimate D2E/DX2 ! ! R21 R(13,14) 1.342 estimate D2E/DX2 ! ! R22 R(13,19) 1.0782 estimate D2E/DX2 ! ! R23 R(14,15) 1.5177 estimate D2E/DX2 ! ! R24 R(14,20) 1.0782 estimate D2E/DX2 ! ! R25 R(15,21) 1.1072 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5665 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5497 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.5497 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3304 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3304 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1734 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1199 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2214 estimate D2E/DX2 ! ! A9 A(3,2,15) 109.6953 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9964 estimate D2E/DX2 ! ! A11 A(5,2,15) 111.7527 estimate D2E/DX2 ! ! A12 A(9,2,15) 111.771 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1198 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2214 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.6953 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9964 estimate D2E/DX2 ! ! A17 A(6,3,12) 111.7527 estimate D2E/DX2 ! ! A18 A(8,3,12) 111.771 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4675 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4675 estimate D2E/DX2 ! ! A21 A(11,10,15) 109.9975 estimate D2E/DX2 ! ! A22 A(11,10,16) 110.5349 estimate D2E/DX2 ! ! A23 A(11,10,22) 110.9337 estimate D2E/DX2 ! ! A24 A(15,10,16) 109.5316 estimate D2E/DX2 ! ! A25 A(15,10,22) 109.2618 estimate D2E/DX2 ! ! A26 A(16,10,22) 106.5098 estimate D2E/DX2 ! ! A27 A(10,11,12) 109.9975 estimate D2E/DX2 ! ! A28 A(10,11,17) 110.9337 estimate D2E/DX2 ! ! A29 A(10,11,23) 110.5349 estimate D2E/DX2 ! ! A30 A(12,11,17) 109.2619 estimate D2E/DX2 ! ! A31 A(12,11,23) 109.5317 estimate D2E/DX2 ! ! A32 A(17,11,23) 106.5099 estimate D2E/DX2 ! ! A33 A(3,12,11) 109.2856 estimate D2E/DX2 ! ! A34 A(3,12,13) 105.7305 estimate D2E/DX2 ! ! A35 A(3,12,18) 110.4643 estimate D2E/DX2 ! ! A36 A(11,12,13) 107.3685 estimate D2E/DX2 ! ! A37 A(11,12,18) 110.6531 estimate D2E/DX2 ! ! A38 A(13,12,18) 113.1435 estimate D2E/DX2 ! ! A39 A(12,13,14) 114.5816 estimate D2E/DX2 ! ! A40 A(12,13,19) 119.1689 estimate D2E/DX2 ! ! A41 A(14,13,19) 126.243 estimate D2E/DX2 ! ! A42 A(13,14,15) 114.5816 estimate D2E/DX2 ! ! A43 A(13,14,20) 126.243 estimate D2E/DX2 ! ! A44 A(15,14,20) 119.1689 estimate D2E/DX2 ! ! A45 A(2,15,10) 109.2856 estimate D2E/DX2 ! ! A46 A(2,15,14) 105.7305 estimate D2E/DX2 ! ! A47 A(2,15,21) 110.4643 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.3685 estimate D2E/DX2 ! ! A49 A(10,15,21) 110.6531 estimate D2E/DX2 ! ! A50 A(14,15,21) 113.1435 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.2788 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.5255 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.4985 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.2788 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.5255 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4984 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.357 estimate D2E/DX2 ! ! D9 D(5,2,3,12) -126.2674 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.357 estimate D2E/DX2 ! ! D11 D(9,2,3,8) -0.0001 estimate D2E/DX2 ! ! D12 D(9,2,3,12) 120.3755 estimate D2E/DX2 ! ! D13 D(15,2,3,6) 126.2675 estimate D2E/DX2 ! ! D14 D(15,2,3,8) -120.3755 estimate D2E/DX2 ! ! D15 D(15,2,3,12) 0.0001 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2555 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.5395 estimate D2E/DX2 ! ! D18 D(15,2,9,1) 107.7416 estimate D2E/DX2 ! ! D19 D(3,2,15,10) 59.3309 estimate D2E/DX2 ! ! D20 D(3,2,15,14) -55.9544 estimate D2E/DX2 ! ! D21 D(3,2,15,21) -178.7023 estimate D2E/DX2 ! ! D22 D(5,2,15,10) -173.069 estimate D2E/DX2 ! ! D23 D(5,2,15,14) 71.6456 estimate D2E/DX2 ! ! D24 D(5,2,15,21) -51.1022 estimate D2E/DX2 ! ! D25 D(9,2,15,10) -56.9801 estimate D2E/DX2 ! ! D26 D(9,2,15,14) -172.2655 estimate D2E/DX2 ! ! D27 D(9,2,15,21) 64.9867 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2556 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.5395 estimate D2E/DX2 ! ! D30 D(12,3,8,1) -107.7416 estimate D2E/DX2 ! ! D31 D(2,3,12,11) -59.331 estimate D2E/DX2 ! ! D32 D(2,3,12,13) 55.9544 estimate D2E/DX2 ! ! D33 D(2,3,12,18) 178.7022 estimate D2E/DX2 ! ! D34 D(6,3,12,11) 173.069 estimate D2E/DX2 ! ! D35 D(6,3,12,13) -71.6456 estimate D2E/DX2 ! ! D36 D(6,3,12,18) 51.1022 estimate D2E/DX2 ! ! D37 D(8,3,12,11) 56.9802 estimate D2E/DX2 ! ! D38 D(8,3,12,13) 172.2655 estimate D2E/DX2 ! ! D39 D(8,3,12,18) -64.9866 estimate D2E/DX2 ! ! D40 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D41 D(15,10,11,17) 121.0024 estimate D2E/DX2 ! ! D42 D(15,10,11,23) -121.0802 estimate D2E/DX2 ! ! D43 D(16,10,11,12) 121.0801 estimate D2E/DX2 ! ! D44 D(16,10,11,17) -117.9175 estimate D2E/DX2 ! ! D45 D(16,10,11,23) 0.0 estimate D2E/DX2 ! ! D46 D(22,10,11,12) -121.0024 estimate D2E/DX2 ! ! D47 D(22,10,11,17) 0.0 estimate D2E/DX2 ! ! D48 D(22,10,11,23) 117.9174 estimate D2E/DX2 ! ! D49 D(11,10,15,2) -59.5156 estimate D2E/DX2 ! ! D50 D(11,10,15,14) 54.7143 estimate D2E/DX2 ! ! D51 D(11,10,15,21) 178.6313 estimate D2E/DX2 ! ! D52 D(16,10,15,2) 178.8045 estimate D2E/DX2 ! ! D53 D(16,10,15,14) -66.9657 estimate D2E/DX2 ! ! D54 D(16,10,15,21) 56.9513 estimate D2E/DX2 ! ! D55 D(22,10,15,2) 62.4851 estimate D2E/DX2 ! ! D56 D(22,10,15,14) 176.7149 estimate D2E/DX2 ! ! D57 D(22,10,15,21) -59.368 estimate D2E/DX2 ! ! D58 D(10,11,12,3) 59.5156 estimate D2E/DX2 ! ! D59 D(10,11,12,13) -54.7143 estimate D2E/DX2 ! ! D60 D(10,11,12,18) -178.6313 estimate D2E/DX2 ! ! D61 D(17,11,12,3) -62.485 estimate D2E/DX2 ! ! D62 D(17,11,12,13) -176.7149 estimate D2E/DX2 ! ! D63 D(17,11,12,18) 59.368 estimate D2E/DX2 ! ! D64 D(23,11,12,3) -178.8044 estimate D2E/DX2 ! ! D65 D(23,11,12,13) 66.9657 estimate D2E/DX2 ! ! D66 D(23,11,12,18) -56.9514 estimate D2E/DX2 ! ! D67 D(3,12,13,14) -59.0779 estimate D2E/DX2 ! ! D68 D(3,12,13,19) 121.7855 estimate D2E/DX2 ! ! D69 D(11,12,13,14) 57.513 estimate D2E/DX2 ! ! D70 D(11,12,13,19) -121.6235 estimate D2E/DX2 ! ! D71 D(18,12,13,14) 179.8973 estimate D2E/DX2 ! ! D72 D(18,12,13,19) 0.7607 estimate D2E/DX2 ! ! D73 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D74 D(12,13,14,20) -179.0653 estimate D2E/DX2 ! ! D75 D(19,13,14,15) 179.0652 estimate D2E/DX2 ! ! D76 D(19,13,14,20) -0.0001 estimate D2E/DX2 ! ! D77 D(13,14,15,2) 59.078 estimate D2E/DX2 ! ! D78 D(13,14,15,10) -57.513 estimate D2E/DX2 ! ! D79 D(13,14,15,21) -179.8973 estimate D2E/DX2 ! ! D80 D(20,14,15,2) -121.7854 estimate D2E/DX2 ! ! D81 D(20,14,15,10) 121.6236 estimate D2E/DX2 ! ! D82 D(20,14,15,21) -0.7606 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294357 0.000000 0.336666 2 6 0 -0.417704 -0.778722 -0.850684 3 6 0 -0.417704 0.778722 -0.850683 4 1 0 -2.118237 0.000000 1.421482 5 1 0 -0.455026 -1.230991 -1.860116 6 1 0 -0.455026 1.230991 -1.860116 7 1 0 -3.349326 0.000000 0.027272 8 8 0 -1.675258 1.157746 -0.251549 9 8 0 -1.675258 -1.157746 -0.251549 10 6 0 0.693481 -0.772073 1.424289 11 6 0 0.693481 0.772073 1.424289 12 6 0 0.792924 1.302369 -0.029485 13 6 0 2.021159 0.671009 -0.659036 14 6 0 2.021159 -0.671009 -0.659036 15 6 0 0.792924 -1.302369 -0.029485 16 1 0 1.540139 -1.159199 2.016977 17 1 0 -0.225199 1.166804 1.894184 18 1 0 0.818483 2.409181 -0.040535 19 1 0 2.801355 1.308433 -1.042996 20 1 0 2.801355 -1.308433 -1.042997 21 1 0 0.818484 -2.409181 -0.040535 22 1 0 -0.225198 -1.166805 1.894184 23 1 0 1.540139 1.159199 2.016978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353303 0.000000 3 C 2.353302 1.557444 0.000000 4 H 1.099020 2.942951 2.942950 0.000000 5 H 3.118386 1.106749 2.249287 3.879497 0.000000 6 H 3.118386 2.249287 1.106750 3.879497 2.461982 7 H 1.099402 3.157788 3.157787 1.859947 3.668044 8 O 1.438630 2.385438 1.443628 2.082220 3.127702 9 O 1.438630 1.443629 2.385437 2.082220 2.020351 10 C 3.272032 2.531853 2.969039 2.915795 3.509557 11 C 3.272032 2.969040 2.531852 2.915795 4.014804 12 C 3.370688 2.543802 1.553767 3.503759 3.365487 13 C 4.479437 2.843677 2.448751 4.681176 3.345398 14 C 4.479437 2.448751 2.843677 4.681176 2.808499 15 C 3.370688 1.553768 2.543801 3.503759 2.216683 16 H 4.344024 3.493049 3.976451 3.883564 4.360927 17 H 2.840547 3.369930 2.778842 2.273427 4.460606 18 H 3.954264 3.513862 2.200658 4.070132 4.264218 19 H 5.438910 3.841294 3.268015 5.655797 4.209558 20 H 5.438911 3.268015 3.841294 5.655797 3.358228 21 H 3.954265 2.200659 3.513862 4.070132 2.514127 22 H 2.840548 2.778843 3.369930 2.273429 3.761876 23 H 4.344025 3.976452 3.493049 3.883564 4.972479 6 7 8 9 10 6 H 0.000000 7 H 3.668044 0.000000 8 O 2.020351 2.054415 0.000000 9 O 3.127702 2.054415 2.315492 0.000000 10 C 4.014804 4.346498 3.484761 2.927132 0.000000 11 C 3.509557 4.346498 2.927132 3.484761 1.544146 12 C 2.216683 4.342536 2.482368 3.491905 2.535085 13 C 2.808499 5.455583 3.750528 4.144139 2.861024 14 C 3.345398 5.455583 4.144139 3.750528 2.472486 15 C 3.365487 4.342536 3.491905 2.482368 1.550665 16 H 4.972478 5.404585 4.566533 3.935097 1.103619 17 H 3.761876 3.821905 2.589773 3.479996 2.196365 18 H 2.514126 4.814497 2.798099 4.357320 3.504527 19 H 3.358229 6.378742 4.548534 5.171894 3.854755 20 H 4.209558 6.378742 5.171895 4.548534 3.289121 21 H 4.264218 4.814498 4.357321 2.798100 2.200331 22 H 4.460607 3.821907 3.479997 2.589773 1.104801 23 H 4.360928 5.404585 3.935098 4.566533 2.190416 11 12 13 14 15 11 C 0.000000 12 C 1.550665 0.000000 13 C 2.472486 1.517732 0.000000 14 C 2.861024 2.408135 1.342018 0.000000 15 C 2.535085 2.604738 2.408135 1.517732 0.000000 16 H 2.190416 3.287195 3.277512 2.762382 2.183308 17 H 1.104802 2.180701 3.436695 3.865568 3.291488 18 H 2.200331 1.107162 2.202320 3.364007 3.711654 19 H 3.289120 2.249675 1.078165 2.162018 3.446344 20 H 3.854755 3.446344 2.162018 1.078166 2.249675 21 H 3.504527 3.711654 3.364007 2.202320 1.107162 22 H 2.196365 3.291488 3.865568 3.436694 2.180700 23 H 1.103620 2.183309 2.762383 3.277513 3.287196 16 17 18 19 20 16 H 0.000000 17 H 2.922633 0.000000 18 H 4.181803 2.525057 0.000000 19 H 4.128354 4.219848 2.479588 0.000000 20 H 3.313062 4.890180 4.330977 2.616866 0.000000 21 H 2.513284 4.197628 4.818362 4.330977 2.479587 22 H 1.769619 2.333609 4.197628 4.890179 4.219848 23 H 2.318398 1.769620 2.513285 3.313062 4.128356 21 22 23 21 H 0.000000 22 H 2.525056 0.000000 23 H 4.181804 2.922634 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294357 0.000000 0.336666 2 6 0 -0.417704 -0.778722 -0.850684 3 6 0 -0.417704 0.778722 -0.850683 4 1 0 -2.118237 0.000000 1.421482 5 1 0 -0.455026 -1.230991 -1.860116 6 1 0 -0.455026 1.230991 -1.860116 7 1 0 -3.349326 0.000000 0.027272 8 8 0 -1.675258 1.157746 -0.251549 9 8 0 -1.675258 -1.157746 -0.251549 10 6 0 0.693481 -0.772073 1.424289 11 6 0 0.693481 0.772073 1.424289 12 6 0 0.792924 1.302369 -0.029485 13 6 0 2.021159 0.671009 -0.659036 14 6 0 2.021159 -0.671009 -0.659036 15 6 0 0.792924 -1.302369 -0.029485 16 1 0 1.540139 -1.159199 2.016977 17 1 0 -0.225199 1.166804 1.894184 18 1 0 0.818483 2.409181 -0.040535 19 1 0 2.801355 1.308433 -1.042996 20 1 0 2.801355 -1.308433 -1.042997 21 1 0 0.818484 -2.409181 -0.040535 22 1 0 -0.225198 -1.166805 1.894184 23 1 0 1.540139 1.159199 2.016978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948478 1.1850103 1.0822899 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.335706219751 -0.000000131818 0.636206353891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.335706219751 -0.000000131818 0.636206353891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.335706219751 -0.000000131818 0.636206353891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.335706219751 -0.000000131818 0.636206353891 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.789345950731 -1.471571318802 -1.607559969991 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.789345950731 -1.471571318802 -1.607559969991 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.789345950731 -1.471571318802 -1.607559969991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.789345950731 -1.471571318802 -1.607559969991 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.789346055855 1.471571308504 -1.607558080265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.789346055855 1.471571308504 -1.607558080265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.789346055855 1.471571308504 -1.607558080265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.789346055855 1.471571308504 -1.607558080265 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.002887653227 -0.000000119930 2.686211498463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.002887653227 -0.000000119930 2.686211498463 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.859874278935 -2.326235869715 -3.515109999762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.859874278935 -2.326235869715 -3.515109999762 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.859874445113 2.326235854379 -3.515109999762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.859874445113 2.326235854379 -3.515109999762 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.329308708435 -0.000000203026 0.051536426733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.329308708435 -0.000000203026 0.051536426733 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.165778738753 2.187822781413 -0.475358903365 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.165778738753 2.187822781413 -0.475358903365 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.165778738753 2.187822781413 -0.475358903365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.165778738753 2.187822781413 -0.475358903365 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.165778582463 -2.187822961474 -0.475358903365 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.165778582463 -2.187822961474 -0.475358903365 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.165778582463 -2.187822961474 -0.475358903365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.165778582463 -2.187822961474 -0.475358903365 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.310489381791 -1.459006454742 2.691515959718 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.310489381791 -1.459006454742 2.691515959718 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.310489381791 -1.459006454742 2.691515959718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.310489381791 -1.459006454742 2.691515959718 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.310489277565 1.459006594449 2.691515959718 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.310489277565 1.459006594449 2.691515959718 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.310489277565 1.459006594449 2.691515959718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.310489277565 1.459006594449 2.691515959718 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.498409277604 2.461120810526 -0.055718759392 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.498409277604 2.461120810526 -0.055718759392 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.498409277604 2.461120810526 -0.055718759392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.498409277604 2.461120810526 -0.055718759392 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.819437097044 1.268023402170 -1.245397736076 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 3.819437097044 1.268023402170 -1.245397736076 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 3.819437097044 1.268023402170 -1.245397736076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.819437097044 1.268023402170 -1.245397736076 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.819437187627 -1.268023083233 -1.245397736076 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 3.819437187627 -1.268023083233 -1.245397736076 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 3.819437187627 -1.268023083233 -1.245397736076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.819437187627 -1.268023083233 -1.245397736076 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.498409453417 -2.461120657394 -0.055718759392 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.498409453417 -2.461120657394 -0.055718759392 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.498409453417 -2.461120657394 -0.055718759392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.498409453417 -2.461120657394 -0.055718759392 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.910441156138 -2.190568516514 3.811533961966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.910441156138 -2.190568516514 3.811533961966 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.425564352838 2.204940018601 3.579488820930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.425564352838 2.204940018601 3.579488820930 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.546708713127 4.552692372843 -0.076600233160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.546708713127 4.552692372843 -0.076600233160 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 5.293793823992 2.472580245360 -1.970976982059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 5.293793823992 2.472580245360 -1.970976982059 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.293794000624 -2.472579821100 -1.970978871785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.293794000624 -2.472579821100 -1.970978871785 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.546710928081 -4.552692216260 -0.076600233160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.546710928081 -4.552692216260 -0.076600233160 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.425562305599 -2.204941892637 3.579488820930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.425562305599 -2.204941892637 3.579488820930 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.910440999651 2.190568770516 3.811535851692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.910440999651 2.190568770516 3.811535851692 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1579116377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580176216 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14764 -10.27744 -10.24070 -10.24052 Alpha occ. eigenvalues -- -10.19393 -10.19391 -10.18544 -10.18461 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98009 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63811 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52513 -0.50806 -0.49501 -0.47928 Alpha occ. eigenvalues -- -0.44842 -0.43077 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39713 -0.38516 -0.37264 -0.35264 -0.32935 Alpha occ. eigenvalues -- -0.32197 -0.30265 -0.30191 -0.26086 -0.25981 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01187 0.07741 0.09620 0.10964 0.12296 Alpha virt. eigenvalues -- 0.13061 0.13836 0.14128 0.15496 0.17106 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19824 0.20078 0.21004 Alpha virt. eigenvalues -- 0.21296 0.22477 0.22575 0.24150 0.24399 Alpha virt. eigenvalues -- 0.25308 0.27980 0.31430 0.34450 0.39527 Alpha virt. eigenvalues -- 0.42260 0.48623 0.49996 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55663 0.56267 0.59284 0.59884 Alpha virt. eigenvalues -- 0.60443 0.62274 0.63956 0.64069 0.66159 Alpha virt. eigenvalues -- 0.67636 0.67882 0.71031 0.71285 0.76819 Alpha virt. eigenvalues -- 0.79123 0.80529 0.80986 0.82926 0.83015 Alpha virt. eigenvalues -- 0.83965 0.84421 0.85291 0.85981 0.86574 Alpha virt. eigenvalues -- 0.88001 0.89810 0.91349 0.91362 0.93357 Alpha virt. eigenvalues -- 0.93762 0.94215 0.96162 1.03122 1.03653 Alpha virt. eigenvalues -- 1.07401 1.10332 1.11336 1.16172 1.17370 Alpha virt. eigenvalues -- 1.20409 1.22204 1.25968 1.30553 1.33186 Alpha virt. eigenvalues -- 1.37719 1.39374 1.49011 1.49421 1.53752 Alpha virt. eigenvalues -- 1.58194 1.58989 1.63598 1.64053 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71826 1.73126 1.76158 1.77612 Alpha virt. eigenvalues -- 1.79268 1.82342 1.82702 1.86590 1.89720 Alpha virt. eigenvalues -- 1.92386 1.93225 1.96640 1.99084 2.00911 Alpha virt. eigenvalues -- 2.02553 2.04852 2.05071 2.07273 2.10166 Alpha virt. eigenvalues -- 2.11854 2.12488 2.18827 2.19893 2.20279 Alpha virt. eigenvalues -- 2.23619 2.25152 2.30638 2.35092 2.37168 Alpha virt. eigenvalues -- 2.38505 2.40625 2.42825 2.43782 2.44719 Alpha virt. eigenvalues -- 2.47307 2.53473 2.57486 2.60870 2.66174 Alpha virt. eigenvalues -- 2.66701 2.69718 2.69739 2.73111 2.77446 Alpha virt. eigenvalues -- 2.78642 2.82351 2.87198 2.89522 2.91336 Alpha virt. eigenvalues -- 2.99839 3.15195 3.99745 4.17105 4.18472 Alpha virt. eigenvalues -- 4.26446 4.28148 4.41686 4.42842 4.55723 Alpha virt. eigenvalues -- 4.56504 4.70952 5.02850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14764 -10.27744 -10.24070 -10.24052 1 1 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 2 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 3 2PX 0.00000 0.00017 0.00073 -0.00005 0.00000 4 2PY 0.00041 0.00000 0.00000 0.00000 0.00017 5 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 6 3S -0.00002 -0.00294 -0.01443 0.00259 0.00000 7 3PX 0.00000 -0.00055 -0.00109 0.00150 0.00000 8 3PY -0.00111 0.00001 0.00000 0.00000 -0.00002 9 3PZ 0.00000 0.00067 0.00011 -0.00037 0.00000 10 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 11 4YY 0.00000 0.00042 -0.00875 -0.00006 0.00000 12 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 13 4XY 0.00015 0.00000 0.00000 0.00000 0.00002 14 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 15 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00018 0.70218 0.70266 17 2S -0.00009 0.00015 -0.00041 0.03502 0.03654 18 2PX 0.00023 -0.00019 0.00003 -0.00036 -0.00026 19 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 20 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 21 3S 0.00163 -0.00123 0.00131 -0.01058 -0.02666 22 3PX -0.00121 0.00065 -0.00064 -0.00028 -0.00017 23 3PY -0.00024 0.00036 0.00045 0.00072 -0.00519 24 3PZ 0.00046 -0.00016 0.00087 -0.00158 -0.00539 25 4XX -0.00019 0.00013 0.00007 -0.00615 -0.00588 26 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 27 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 28 4XY -0.00006 0.00007 -0.00003 0.00005 -0.00001 29 4XZ 0.00008 -0.00007 -0.00013 -0.00005 -0.00002 30 4YZ 0.00003 -0.00005 0.00001 0.00012 -0.00002 31 3 C 1S 0.00001 0.00000 -0.00018 0.70228 -0.70256 32 2S 0.00009 0.00015 -0.00041 0.03503 -0.03654 33 2PX -0.00024 -0.00019 0.00003 -0.00036 0.00026 34 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00002 35 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 36 3S -0.00164 -0.00120 0.00131 -0.01058 0.02666 37 3PX 0.00122 0.00063 -0.00064 -0.00028 0.00017 38 3PY -0.00024 -0.00036 -0.00045 -0.00072 -0.00519 39 3PZ -0.00047 -0.00016 0.00087 -0.00158 0.00539 40 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 41 4YY 0.00009 0.00002 -0.00008 -0.00640 0.00577 42 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 43 4XY -0.00006 -0.00007 0.00003 -0.00005 -0.00001 44 4XZ -0.00008 -0.00006 -0.00013 -0.00005 0.00002 45 4YZ 0.00003 0.00005 -0.00001 -0.00012 -0.00002 46 4 H 1S 0.00000 0.00013 -0.00005 -0.00017 0.00000 47 2S 0.00000 0.00008 0.00298 -0.00035 0.00000 48 5 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 49 2S 0.00000 0.00008 0.00021 0.00147 0.00075 50 6 H 1S 0.00008 0.00008 0.00004 -0.00019 -0.00010 51 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 52 7 H 1S 0.00000 0.00018 -0.00019 -0.00002 0.00000 53 2S 0.00000 0.00011 0.00235 0.00025 0.00000 54 8 O 1S 0.70704 0.69683 -0.00010 -0.00007 0.00019 55 2S 0.01828 0.01809 -0.00013 -0.00015 0.00071 56 2PX 0.00022 0.00021 0.00009 -0.00008 0.00006 57 2PY -0.00058 -0.00055 0.00002 0.00000 -0.00002 58 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 59 3S 0.00937 0.00915 0.00191 0.00141 -0.00587 60 3PX 0.00034 0.00019 -0.00062 0.00065 -0.00168 61 3PY -0.00022 -0.00038 0.00000 0.00030 0.00068 62 3PZ -0.00008 -0.00007 0.00039 -0.00031 0.00014 63 4XX -0.00588 -0.00576 -0.00024 -0.00037 0.00052 64 4YY -0.00587 -0.00584 -0.00052 -0.00006 0.00050 65 4ZZ -0.00585 -0.00575 -0.00009 -0.00021 0.00047 66 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 67 4XZ 0.00001 0.00005 0.00016 0.00021 -0.00027 68 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 69 9 O 1S -0.69682 0.70705 -0.00010 -0.00007 -0.00019 70 2S -0.01801 0.01835 -0.00013 -0.00015 -0.00071 71 2PX -0.00022 0.00022 0.00009 -0.00008 -0.00006 72 2PY -0.00057 0.00056 -0.00002 0.00000 -0.00002 73 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 74 3S -0.00923 0.00928 0.00191 0.00141 0.00587 75 3PX -0.00034 0.00019 -0.00062 0.00065 0.00168 76 3PY -0.00021 0.00038 0.00000 -0.00030 0.00068 77 3PZ 0.00008 -0.00007 0.00039 -0.00031 -0.00014 78 4XX 0.00579 -0.00584 -0.00024 -0.00037 -0.00052 79 4YY 0.00578 -0.00593 -0.00052 -0.00006 -0.00050 80 4ZZ 0.00577 -0.00584 -0.00009 -0.00021 -0.00047 81 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 82 4XZ -0.00001 0.00005 0.00016 0.00021 0.00027 83 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 85 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 86 2PX 0.00005 -0.00001 0.00011 0.00012 0.00014 87 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 88 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 89 3S 0.00018 0.00038 0.00111 0.00005 0.00066 90 3PX -0.00021 -0.00008 -0.00034 -0.00053 -0.00152 91 3PY 0.00012 -0.00003 -0.00011 0.00016 0.00105 92 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 93 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 94 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 95 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 96 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 97 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00006 98 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 99 11 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 100 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 101 2PX -0.00005 -0.00001 0.00011 0.00012 -0.00014 102 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 103 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 104 3S -0.00018 0.00038 0.00111 0.00005 -0.00066 105 3PX 0.00021 -0.00008 -0.00034 -0.00053 0.00152 106 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 107 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 108 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 109 4YY 0.00002 -0.00001 -0.00007 -0.00010 0.00014 110 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 111 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 112 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00006 113 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 114 12 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 115 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 116 2PX -0.00003 -0.00005 0.00000 0.00007 0.00024 117 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 118 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 119 3S 0.00050 0.00013 -0.00142 0.00331 -0.00736 120 3PX 0.00017 0.00028 0.00033 -0.00180 0.00265 121 3PY -0.00021 -0.00004 0.00080 -0.00066 0.00254 122 3PZ 0.00000 -0.00026 -0.00060 -0.00052 0.00021 123 4XX 0.00002 -0.00001 0.00002 -0.00022 0.00013 124 4YY 0.00003 0.00002 0.00004 -0.00012 0.00024 125 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 126 4XY -0.00002 -0.00003 -0.00003 0.00001 -0.00006 127 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00007 128 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 129 13 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 130 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 131 2PX -0.00003 -0.00002 0.00001 0.00007 -0.00009 132 2PY 0.00001 -0.00001 0.00005 0.00001 0.00004 133 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 134 3S -0.00104 -0.00047 0.00017 0.00057 0.00049 135 3PX 0.00059 0.00025 -0.00030 -0.00022 -0.00003 136 3PY 0.00029 -0.00007 -0.00027 0.00010 -0.00075 137 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 139 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 140 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 141 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 142 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 143 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 144 14 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 145 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 146 2PX 0.00003 -0.00002 0.00001 0.00007 0.00009 147 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 148 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 149 3S 0.00103 -0.00048 0.00017 0.00057 -0.00049 150 3PX -0.00059 0.00026 -0.00030 -0.00022 0.00003 151 3PY 0.00029 0.00006 0.00027 -0.00010 -0.00075 152 3PZ 0.00019 -0.00004 0.00013 0.00006 -0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 154 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 155 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 156 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 157 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 158 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 159 15 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 160 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 161 2PX 0.00003 -0.00005 0.00000 0.00007 -0.00024 162 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 163 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 164 3S -0.00050 0.00014 -0.00142 0.00331 0.00736 165 3PX -0.00017 0.00028 0.00033 -0.00180 -0.00265 166 3PY -0.00021 0.00004 -0.00080 0.00065 0.00254 167 3PZ 0.00000 -0.00026 -0.00060 -0.00052 -0.00021 168 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 169 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 170 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 171 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 172 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 173 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 174 16 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 175 2S 0.00015 -0.00001 0.00018 0.00047 0.00094 176 17 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 177 2S -0.00010 -0.00018 -0.00021 -0.00038 0.00045 178 18 H 1S 0.00001 0.00001 0.00001 -0.00014 0.00010 179 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 180 19 H 1S -0.00002 0.00001 0.00003 0.00001 0.00002 181 2S -0.00017 -0.00004 0.00016 -0.00001 0.00013 182 20 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 183 2S 0.00017 -0.00004 0.00016 -0.00001 -0.00013 184 21 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 185 2S -0.00004 0.00002 -0.00023 0.00015 0.00026 186 22 H 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2PY 0.00000 0.40660 163 2PZ 0.00000 0.00000 0.38430 164 3S 0.00000 0.00000 0.00000 0.38039 165 3PX 0.09044 0.00000 0.00000 0.00000 0.07247 166 3PY 0.00000 0.09119 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09607 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00436 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00242 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00464 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00006 0.00000 -0.00039 -0.00189 0.00005 175 2S -0.00111 -0.00003 -0.00574 -0.00704 -0.00095 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2S 0.00006 0.00012 0.00013 0.00018 0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00007 0.00000 0.00017 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00007 0.00014 181 2S 0.00025 0.00016 0.00008 0.00121 0.00178 182 20 H 1S -0.00044 0.00000 -0.00011 -0.00290 -0.00318 183 2S -0.00743 0.00000 -0.00202 -0.01012 -0.01228 184 21 H 1S 0.00005 0.09601 0.00002 0.04029 0.00007 185 2S 0.00006 0.06344 0.00003 0.02457 0.00007 186 22 H 1S -0.00011 0.00000 -0.00036 -0.00108 -0.00002 187 2S -0.00283 -0.00004 -0.00477 -0.00895 -0.00277 188 23 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00003 189 2S 0.00001 0.00015 0.00016 0.00041 -0.00010 166 167 168 169 170 166 3PY 0.08356 167 3PZ 0.00000 0.08282 168 4XX 0.00000 0.00000 0.00138 169 4YY 0.00000 0.00000 -0.00021 0.00181 170 4ZZ 0.00000 0.00000 -0.00001 -0.00024 0.00141 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00006 -0.00245 0.00000 0.00000 0.00006 175 2S 0.00008 -0.00871 0.00015 -0.00015 0.00023 176 17 H 1S -0.00008 0.00014 0.00000 0.00000 0.00000 177 2S -0.00017 0.00108 0.00001 -0.00001 0.00000 178 18 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 179 2S -0.00025 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00004 0.00004 0.00000 0.00000 0.00000 181 2S 0.00093 0.00055 0.00001 -0.00001 0.00000 182 20 H 1S 0.00000 -0.00071 0.00004 0.00000 0.00001 183 2S 0.00001 -0.00315 0.00023 -0.00022 0.00022 184 21 H 1S 0.05175 0.00002 -0.00098 0.00742 -0.00103 185 2S 0.04959 0.00002 -0.00243 0.00679 -0.00272 186 22 H 1S 0.00009 -0.00310 0.00001 0.00000 0.00003 187 2S -0.00002 -0.00698 0.00029 -0.00012 -0.00002 188 23 H 1S -0.00007 0.00013 0.00000 0.00000 0.00000 189 2S 0.00003 0.00094 0.00000 -0.00002 0.00001 171 172 173 174 175 171 4XY 0.00070 172 4XZ 0.00000 0.00115 173 4YZ 0.00000 0.00000 0.00070 174 16 H 1S 0.00000 0.00004 0.00000 0.21436 175 2S 0.00000 0.00022 -0.00002 0.11255 0.15413 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00038 177 2S 0.00000 -0.00001 -0.00001 0.00036 0.00360 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00003 183 2S 0.00000 -0.00005 0.00000 0.00002 0.00049 184 21 H 1S 0.00001 0.00000 0.00000 -0.00001 -0.00044 185 2S 0.00000 0.00000 0.00000 -0.00036 -0.00162 186 22 H 1S 0.00000 0.00006 0.00000 -0.00048 -0.00728 187 2S -0.00001 0.00027 -0.00002 -0.00731 -0.02043 188 23 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00176 189 2S 0.00000 0.00000 -0.00001 -0.00176 -0.00777 176 177 178 179 180 176 17 H 1S 0.21376 177 2S 0.10992 0.15917 178 18 H 1S -0.00001 -0.00033 0.21652 179 2S -0.00026 -0.00060 0.11511 0.16181 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00083 0.21642 181 2S 0.00000 -0.00020 -0.00090 -0.00442 0.11150 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00011 -0.00068 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 186 22 H 1S -0.00003 -0.00157 0.00000 0.00000 0.00000 187 2S -0.00157 -0.00772 0.00000 -0.00013 0.00000 188 23 H 1S -0.00048 -0.00731 -0.00001 -0.00036 0.00000 189 2S -0.00728 -0.02043 -0.00044 -0.00162 0.00003 181 182 183 184 185 181 2S 0.15346 182 20 H 1S -0.00068 0.21642 183 2S -0.00471 0.11150 0.15346 184 21 H 1S 0.00000 -0.00001 -0.00090 0.21652 185 2S -0.00011 -0.00083 -0.00442 0.11511 0.16181 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00026 187 2S 0.00002 0.00000 -0.00020 -0.00033 -0.00060 188 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 189 2S 0.00049 0.00000 -0.00001 0.00000 -0.00014 186 187 188 189 186 22 H 1S 0.21376 187 2S 0.10992 0.15917 188 23 H 1S 0.00000 0.00036 0.21436 189 2S 0.00038 0.00360 0.11255 0.15413 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.71126 3 2PX 0.71552 4 2PY 0.52807 5 2PZ 0.72104 6 3S 0.46333 7 3PX 0.24104 8 3PY 0.11150 9 3PZ 0.23793 10 4XX 0.01225 11 4YY 0.00253 12 4ZZ 0.01381 13 4XY 0.01747 14 4XZ 0.00729 15 4YZ 0.01895 16 2 C 1S 1.99268 17 2S 0.69942 18 2PX 0.60006 19 2PY 0.70471 20 2PZ 0.70245 21 3S 0.49548 22 3PX 0.13859 23 3PY 0.23586 24 3PZ 0.25933 25 4XX 0.00418 26 4YY 0.00016 27 4ZZ 0.00671 28 4XY 0.01002 29 4XZ 0.01447 30 4YZ 0.00834 31 3 C 1S 1.99268 32 2S 0.69942 33 2PX 0.60006 34 2PY 0.70471 35 2PZ 0.70245 36 3S 0.49548 37 3PX 0.13859 38 3PY 0.23586 39 3PZ 0.25933 40 4XX 0.00418 41 4YY 0.00016 42 4ZZ 0.00671 43 4XY 0.01002 44 4XZ 0.01447 45 4YZ 0.00834 46 4 H 1S 0.54215 47 2S 0.32902 48 5 H 1S 0.53416 49 2S 0.32283 50 6 H 1S 0.53416 51 2S 0.32283 52 7 H 1S 0.53887 53 2S 0.31191 54 8 O 1S 1.99238 55 2S 0.89467 56 2PX 0.89276 57 2PY 0.95060 58 2PZ 1.05831 59 3S 1.02983 60 3PX 0.49963 61 3PY 0.56961 62 3PZ 0.62477 63 4XX 0.00430 64 4YY -0.00295 65 4ZZ -0.01009 66 4XY 0.00719 67 4XZ 0.00335 68 4YZ 0.00529 69 9 O 1S 1.99238 70 2S 0.89467 71 2PX 0.89276 72 2PY 0.95060 73 2PZ 1.05831 74 3S 1.02983 75 3PX 0.49963 76 3PY 0.56961 77 3PZ 0.62477 78 4XX 0.00430 79 4YY -0.00295 80 4ZZ -0.01009 81 4XY 0.00719 82 4XZ 0.00335 83 4YZ 0.00529 84 10 C 1S 1.99223 85 2S 0.67978 86 2PX 0.72117 87 2PY 0.68692 88 2PZ 0.68538 89 3S 0.59805 90 3PX 0.34395 91 3PY 0.26668 92 3PZ 0.27943 93 4XX 0.00531 94 4YY -0.00238 95 4ZZ -0.00164 96 4XY 0.00691 97 4XZ 0.00982 98 4YZ 0.00720 99 11 C 1S 1.99223 100 2S 0.67978 101 2PX 0.72117 102 2PY 0.68692 103 2PZ 0.68538 104 3S 0.59805 105 3PX 0.34395 106 3PY 0.26668 107 3PZ 0.27943 108 4XX 0.00531 109 4YY -0.00238 110 4ZZ -0.00164 111 4XY 0.00691 112 4XZ 0.00982 113 4YZ 0.00720 114 12 C 1S 1.99294 115 2S 0.68085 116 2PX 0.69005 117 2PY 0.71645 118 2PZ 0.68497 119 3S 0.59647 120 3PX 0.22554 121 3PY 0.29775 122 3PZ 0.23638 123 4XX -0.00531 124 4YY 0.01078 125 4ZZ -0.00429 126 4XY 0.00608 127 4XZ 0.01050 128 4YZ 0.00602 129 13 C 1S 1.99208 130 2S 0.70488 131 2PX 0.69048 132 2PY 0.76706 133 2PZ 0.60091 134 3S 0.53067 135 3PX 0.24935 136 3PY 0.19219 137 3PZ 0.38197 138 4XX -0.00030 139 4YY 0.00402 140 4ZZ -0.01908 141 4XY 0.01286 142 4XZ 0.00401 143 4YZ 0.00737 144 14 C 1S 1.99208 145 2S 0.70488 146 2PX 0.69048 147 2PY 0.76706 148 2PZ 0.60091 149 3S 0.53067 150 3PX 0.24935 151 3PY 0.19219 152 3PZ 0.38197 153 4XX -0.00030 154 4YY 0.00402 155 4ZZ -0.01908 156 4XY 0.01286 157 4XZ 0.00401 158 4YZ 0.00737 159 15 C 1S 1.99294 160 2S 0.68085 161 2PX 0.69005 162 2PY 0.71645 163 2PZ 0.68497 164 3S 0.59647 165 3PX 0.22554 166 3PY 0.29775 167 3PZ 0.23638 168 4XX -0.00531 169 4YY 0.01078 170 4ZZ -0.00429 171 4XY 0.00608 172 4XZ 0.01050 173 4YZ 0.00602 174 16 H 1S 0.52873 175 2S 0.33077 176 17 H 1S 0.52739 177 2S 0.32448 178 18 H 1S 0.53040 179 2S 0.34001 180 19 H 1S 0.53332 181 2S 0.33537 182 20 H 1S 0.53332 183 2S 0.33537 184 21 H 1S 0.53040 185 2S 0.34001 186 22 H 1S 0.52739 187 2S 0.32448 188 23 H 1S 0.52873 189 2S 0.33077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661099 -0.053707 -0.053707 0.347634 0.005782 0.005782 2 C -0.053707 4.901031 0.326160 0.002393 0.374896 -0.034084 3 C -0.053707 0.326160 4.901031 0.002393 -0.034084 0.374896 4 H 0.347634 0.002393 0.002393 0.684133 -0.000563 -0.000563 5 H 0.005782 0.374896 -0.034084 -0.000563 0.607894 -0.005356 6 H 0.005782 -0.034084 0.374896 -0.000563 -0.005356 0.607895 7 H 0.371819 0.002743 0.002743 -0.062453 0.000197 0.000197 8 O 0.254735 -0.031245 0.219270 -0.052597 0.002535 -0.044293 9 O 0.254735 0.219270 -0.031245 -0.052597 -0.044293 0.002535 10 C 0.000532 -0.025012 -0.024038 -0.001000 0.005569 0.000035 11 C 0.000532 -0.024038 -0.025012 -0.001000 0.000035 0.005569 12 C 0.000731 -0.046622 0.344470 0.002598 0.003154 -0.057244 13 C -0.000137 -0.016843 -0.036283 -0.000114 0.001163 0.001917 14 C -0.000137 -0.036283 -0.016843 -0.000114 0.001917 0.001163 15 C 0.000731 0.344470 -0.046622 0.002598 -0.057244 0.003154 16 H 0.000028 0.004390 0.000180 0.000003 -0.000132 0.000008 17 H -0.000878 0.002704 -0.010016 0.000132 -0.000033 0.000240 18 H -0.000361 0.005107 -0.035560 0.000075 -0.000130 -0.004833 19 H 0.000001 -0.000007 0.002528 0.000001 0.000006 0.000257 20 H 0.000001 0.002528 -0.000007 0.000001 0.000257 0.000006 21 H -0.000361 -0.035559 0.005107 0.000075 -0.004833 -0.000130 22 H -0.000878 -0.010016 0.002704 0.000132 0.000240 -0.000033 23 H 0.000028 0.000180 0.004390 0.000003 0.000008 -0.000132 7 8 9 10 11 12 1 C 0.371819 0.254735 0.254735 0.000532 0.000532 0.000731 2 C 0.002743 -0.031245 0.219270 -0.025012 -0.024038 -0.046622 3 C 0.002743 0.219270 -0.031245 -0.024038 -0.025012 0.344470 4 H -0.062453 -0.052597 -0.052597 -0.001000 -0.001000 0.002598 5 H 0.000197 0.002535 -0.044293 0.005569 0.000035 0.003154 6 H 0.000197 -0.044293 0.002535 0.000035 0.005569 -0.057244 7 H 0.604449 -0.034354 -0.034354 0.000144 0.000144 -0.000398 8 O -0.034354 8.286349 -0.046049 0.000941 -0.002136 -0.046755 9 O -0.034354 -0.046049 8.286349 -0.002136 0.000941 -0.001104 10 C 0.000144 0.000941 -0.002136 5.092647 0.356036 -0.039871 11 C 0.000144 -0.002136 0.000941 0.356036 5.092647 0.345120 12 C -0.000398 -0.046755 -0.001104 -0.039871 0.345120 5.068231 13 C 0.000015 0.002650 0.000859 -0.034152 -0.027272 0.342998 14 C 0.000015 0.000859 0.002650 -0.027272 -0.034152 -0.049399 15 C -0.000398 -0.001104 -0.046755 0.345120 -0.039871 0.008565 16 H -0.000002 -0.000019 0.000184 0.368141 -0.031224 0.001719 17 H 0.000142 0.010287 -0.000406 -0.034282 0.360274 -0.033164 18 H -0.000002 0.000922 -0.000068 0.005118 -0.040300 0.369550 19 H 0.000000 -0.000059 0.000003 -0.000178 0.003724 -0.044074 20 H 0.000000 0.000003 -0.000059 0.003724 -0.000178 0.005332 21 H -0.000002 -0.000068 0.000922 -0.040300 0.005118 -0.000038 22 H 0.000142 -0.000406 0.010287 0.360274 -0.034282 0.001514 23 H -0.000002 0.000184 -0.000019 -0.031224 0.368141 -0.030127 13 14 15 16 17 18 1 C -0.000137 -0.000137 0.000731 0.000028 -0.000878 -0.000361 2 C -0.016843 -0.036283 0.344470 0.004390 0.002704 0.005107 3 C -0.036283 -0.016843 -0.046622 0.000180 -0.010016 -0.035560 4 H -0.000114 -0.000114 0.002598 0.000003 0.000132 0.000075 5 H 0.001163 0.001917 -0.057244 -0.000132 -0.000033 -0.000130 6 H 0.001917 0.001163 0.003154 0.000008 0.000240 -0.004833 7 H 0.000015 0.000015 -0.000398 -0.000002 0.000142 -0.000002 8 O 0.002650 0.000859 -0.001104 -0.000019 0.010287 0.000922 9 O 0.000859 0.002650 -0.046755 0.000184 -0.000406 -0.000068 10 C -0.034152 -0.027272 0.345120 0.368141 -0.034282 0.005118 11 C -0.027272 -0.034152 -0.039871 -0.031224 0.360274 -0.040300 12 C 0.342998 -0.049399 0.008565 0.001719 -0.033164 0.369550 13 C 4.984016 0.652719 -0.049399 0.002036 0.005232 -0.033902 14 C 0.652719 4.984017 0.342998 -0.004727 0.000925 0.006467 15 C -0.049399 0.342998 5.068231 -0.030127 0.001514 -0.000038 16 H 0.002036 -0.004727 -0.030127 0.593587 0.004336 -0.000147 17 H 0.005232 0.000925 0.001514 0.004336 0.592767 -0.001192 18 H -0.033902 0.006467 -0.000038 -0.000147 -0.001192 0.608546 19 H 0.367388 -0.047095 0.005332 -0.000009 -0.000204 -0.006163 20 H -0.047095 0.367388 -0.044074 0.000541 0.000021 -0.000115 21 H 0.006467 -0.033902 0.369550 -0.002430 -0.000133 0.000001 22 H 0.000925 0.005232 -0.033164 -0.035502 -0.010895 -0.000133 23 H -0.004727 0.002036 0.001719 -0.011337 -0.035502 -0.002430 19 20 21 22 23 1 C 0.000001 0.000001 -0.000361 -0.000878 0.000028 2 C -0.000007 0.002528 -0.035559 -0.010016 0.000180 3 C 0.002528 -0.000007 0.005107 0.002704 0.004390 4 H 0.000001 0.000001 0.000075 0.000132 0.000003 5 H 0.000006 0.000257 -0.004833 0.000240 0.000008 6 H 0.000257 0.000006 -0.000130 -0.000033 -0.000132 7 H 0.000000 0.000000 -0.000002 0.000142 -0.000002 8 O -0.000059 0.000003 -0.000068 -0.000406 0.000184 9 O 0.000003 -0.000059 0.000922 0.010287 -0.000019 10 C -0.000178 0.003724 -0.040300 0.360274 -0.031224 11 C 0.003724 -0.000178 0.005118 -0.034282 0.368141 12 C -0.044074 0.005332 -0.000038 0.001514 -0.030127 13 C 0.367388 -0.047095 0.006467 0.000925 -0.004727 14 C -0.047095 0.367388 -0.033902 0.005232 0.002036 15 C 0.005332 -0.044074 0.369550 -0.033164 0.001719 16 H -0.000009 0.000541 -0.002430 -0.035502 -0.011337 17 H -0.000204 0.000021 -0.000133 -0.010895 -0.035502 18 H -0.006163 -0.000115 0.000001 -0.000133 -0.002430 19 H 0.592882 -0.006085 -0.000115 0.000021 0.000541 20 H -0.006085 0.592882 -0.006163 -0.000204 -0.000009 21 H -0.000115 -0.006163 0.608546 -0.001192 -0.000147 22 H 0.000021 -0.000204 -0.001192 0.592767 0.004336 23 H 0.000541 -0.000009 -0.000147 0.004336 0.593587 Mulliken charges: 1 1 C 0.205997 2 C 0.127543 3 C 0.127543 4 H 0.128831 5 H 0.143015 6 H 0.143015 7 H 0.149216 8 O -0.519650 9 O -0.519651 10 C -0.278816 11 C -0.278816 12 C -0.145184 13 C -0.118460 14 C -0.118460 15 C -0.145185 16 H 0.140503 17 H 0.148131 18 H 0.129589 19 H 0.131306 20 H 0.131306 21 H 0.129589 22 H 0.148132 23 H 0.140503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.484044 2 C 0.270558 3 C 0.270558 8 O -0.519650 9 O -0.519651 10 C 0.009819 11 C 0.009819 12 C -0.015595 13 C 0.012846 14 C 0.012846 15 C -0.015595 Electronic spatial extent (au): = 1324.5594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3616 Y= 0.0000 Z= 0.1191 Tot= 1.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5432 YY= -66.7328 ZZ= -63.3263 XY= 0.0000 XZ= -2.0328 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3242 YY= -1.8654 ZZ= 1.5412 XY= 0.0000 XZ= -2.0328 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3073 YYY= 0.0000 ZZZ= -2.6991 XYY= 9.5741 XXY= 0.0000 XXZ= 1.7920 XZZ= -6.5493 YZZ= 0.0000 YYZ= -2.7134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.6523 YYYY= -450.9183 ZZZZ= -383.5346 XXXY= 0.0000 XXXZ= -15.5572 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5234 ZZZY= 0.0000 XXYY= -233.9485 XXZZ= -209.3827 YYZZ= -136.5714 XXYZ= 0.0000 YYXZ= -4.0979 ZZXY= 0.0000 N-N= 6.751579116377D+02 E-N=-2.515480968973D+03 KE= 4.958045993078D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147648 29.026812 2 O -19.147644 29.026765 3 O -10.277437 15.889685 4 O -10.240701 15.887563 5 O -10.240522 15.896263 6 O -10.193934 15.895415 7 O -10.193905 15.886180 8 O -10.185439 15.874843 9 O -10.184612 15.888812 10 O -10.183841 15.882921 11 O -10.183646 15.889398 12 O -1.066450 2.259664 13 O -0.980095 2.722385 14 O -0.861548 1.371637 15 O -0.749174 1.541711 16 O -0.748112 1.508443 17 O -0.740320 1.544630 18 O -0.638107 1.724221 19 O -0.614203 1.554705 20 O -0.590724 1.503459 21 O -0.586754 1.470936 22 O -0.525134 0.984786 23 O -0.508063 1.065383 24 O -0.495013 1.516089 25 O -0.479280 1.456175 26 O -0.448423 1.108547 27 O -0.430771 1.554678 28 O -0.428843 1.401871 29 O -0.406580 1.371297 30 O -0.403549 1.311401 31 O -0.397129 1.177361 32 O -0.385159 1.203644 33 O -0.372637 1.538784 34 O -0.352637 1.601686 35 O -0.329351 2.134780 36 O -0.321968 1.646708 37 O -0.302647 1.509545 38 O -0.301912 1.546093 39 O -0.260857 1.627806 40 O -0.259809 2.131303 41 O -0.236968 1.767913 42 V 0.011871 1.423214 43 V 0.077411 0.945486 44 V 0.096201 1.103000 45 V 0.109643 1.075001 46 V 0.122956 1.951995 47 V 0.130613 1.238381 48 V 0.138359 1.344485 49 V 0.141278 1.025148 50 V 0.154961 1.155752 51 V 0.171064 1.260561 52 V 0.171102 1.663771 53 V 0.171818 1.353875 54 V 0.198238 2.055262 55 V 0.200779 1.223605 56 V 0.210040 1.421502 57 V 0.212958 1.702434 58 V 0.224771 1.708745 59 V 0.225750 1.204314 60 V 0.241502 1.599946 61 V 0.243994 1.641666 62 V 0.253079 1.649647 63 V 0.279800 1.702615 64 V 0.314295 2.572451 65 V 0.344501 1.867517 66 V 0.395267 2.122947 67 V 0.422596 2.116789 68 V 0.486232 1.664142 69 V 0.499959 1.952895 70 V 0.514781 1.787075 71 V 0.531317 1.877562 72 V 0.548095 2.567838 73 V 0.556633 2.002793 74 V 0.562666 2.260737 75 V 0.592842 2.312013 76 V 0.598843 2.406911 77 V 0.604426 2.358855 78 V 0.622739 2.206660 79 V 0.639560 2.525943 80 V 0.640688 2.277543 81 V 0.661586 2.342663 82 V 0.676358 2.522827 83 V 0.678820 2.650756 84 V 0.710314 2.396123 85 V 0.712849 2.251896 86 V 0.768193 2.261019 87 V 0.791228 2.059130 88 V 0.805289 2.667612 89 V 0.809857 2.234974 90 V 0.829262 2.505228 91 V 0.830148 2.669928 92 V 0.839647 2.728821 93 V 0.844207 2.729393 94 V 0.852908 2.491520 95 V 0.859814 2.571722 96 V 0.865737 2.696771 97 V 0.880012 2.625672 98 V 0.898098 2.562736 99 V 0.913486 2.659794 100 V 0.913617 2.391595 101 V 0.933573 2.695055 102 V 0.937621 2.785073 103 V 0.942148 2.781218 104 V 0.961618 2.412035 105 V 1.031219 2.555498 106 V 1.036534 2.761681 107 V 1.074007 2.327781 108 V 1.103317 2.818091 109 V 1.113364 3.133932 110 V 1.161716 2.395719 111 V 1.173699 2.571604 112 V 1.204094 2.572634 113 V 1.222044 2.318110 114 V 1.259677 2.509832 115 V 1.305533 2.580214 116 V 1.331863 2.539983 117 V 1.377191 2.968114 118 V 1.393743 2.869590 119 V 1.490109 2.675628 120 V 1.494210 2.633170 121 V 1.537517 2.718607 122 V 1.581935 2.733854 123 V 1.589889 2.703150 124 V 1.635978 2.843512 125 V 1.640526 2.937929 126 V 1.677462 2.901029 127 V 1.698071 2.990699 128 V 1.718257 3.021831 129 V 1.731256 2.966316 130 V 1.761577 3.076872 131 V 1.776123 3.023444 132 V 1.792682 3.069859 133 V 1.823420 3.323311 134 V 1.827017 3.009338 135 V 1.865897 3.322167 136 V 1.897204 3.230456 137 V 1.923860 3.305895 138 V 1.932247 3.384879 139 V 1.966395 3.814428 140 V 1.990839 3.477085 141 V 2.009106 3.689094 142 V 2.025525 3.448900 143 V 2.048517 3.456380 144 V 2.050710 3.711315 145 V 2.072734 3.503364 146 V 2.101656 3.515492 147 V 2.118542 3.566054 148 V 2.124880 3.541722 149 V 2.188268 3.443975 150 V 2.198927 3.723571 151 V 2.202795 3.985184 152 V 2.236188 3.747449 153 V 2.251522 3.643652 154 V 2.306382 3.762498 155 V 2.350923 3.728414 156 V 2.371680 3.810859 157 V 2.385045 3.778559 158 V 2.406254 3.738114 159 V 2.428249 3.969953 160 V 2.437815 3.883634 161 V 2.447186 3.881677 162 V 2.473070 3.927612 163 V 2.534734 3.959277 164 V 2.574858 4.025974 165 V 2.608700 4.255664 166 V 2.661738 4.187938 167 V 2.667010 4.142666 168 V 2.697182 4.224112 169 V 2.697388 4.170190 170 V 2.731107 4.242123 171 V 2.774461 4.458749 172 V 2.786420 4.314528 173 V 2.823507 4.367756 174 V 2.871979 4.586219 175 V 2.895215 4.661727 176 V 2.913363 4.624451 177 V 2.998395 4.599706 178 V 3.151949 5.081354 179 V 3.997453 10.765802 180 V 4.171049 10.159091 181 V 4.184723 10.552413 182 V 4.264457 10.282779 183 V 4.281480 10.292579 184 V 4.416858 10.681014 185 V 4.428417 10.553889 186 V 4.557226 10.557466 187 V 4.565043 10.641631 188 V 4.709520 11.103332 189 V 5.028498 12.111916 Total kinetic energy from orbitals= 4.958045993078D+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 0.018807658 -0.000000028 -0.023727798 2 6 -0.012663952 -0.007511208 0.002813219 3 6 -0.012663982 0.007511326 0.002812030 4 1 -0.007531968 -0.000000005 0.000030002 5 1 0.006737740 0.006251369 0.006217890 6 1 0.006737787 -0.006251495 0.006218369 7 1 0.001342558 0.000000007 0.009582839 8 8 -0.003229519 -0.013083133 0.004453010 9 8 -0.003229466 0.013083111 0.004452875 10 6 -0.003373159 -0.007554270 0.007626657 11 6 -0.003373261 0.007554325 0.007627052 12 6 0.002731371 0.001819598 -0.004828246 13 6 -0.004549966 -0.001252476 0.002551697 14 6 -0.004549809 0.001252405 0.002551566 15 6 0.002731395 -0.001819616 -0.004828506 16 1 -0.003998164 0.000769599 -0.004271238 17 1 0.005284652 -0.001210866 -0.002949893 18 1 -0.000224400 -0.008662319 -0.001016756 19 1 0.006976615 -0.000403244 -0.003538471 20 1 0.006976440 0.000403379 -0.003538335 21 1 -0.000224499 0.008662328 -0.001016753 22 1 0.005284360 0.001210887 -0.002949775 23 1 -0.003998433 -0.000769674 -0.004271435 ------------------------------------------------------------------- Cartesian Forces: Max 0.023727798 RMS 0.006555666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013080510 RMS 0.003037940 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00610 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02728 0.03110 0.03629 Eigenvalues --- 0.03939 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05500 0.06855 0.07171 Eigenvalues --- 0.07701 0.07765 0.07851 0.07851 0.08375 Eigenvalues --- 0.08432 0.08736 0.09520 0.10109 0.10365 Eigenvalues --- 0.11508 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18921 0.20783 0.23750 0.24149 Eigenvalues --- 0.25432 0.25789 0.27145 0.27716 0.27809 Eigenvalues --- 0.29935 0.32902 0.32902 0.32947 0.32947 Eigenvalues --- 0.33157 0.33157 0.33285 0.33285 0.33748 Eigenvalues --- 0.33791 0.36148 0.36217 0.36217 0.36259 Eigenvalues --- 0.39169 0.39354 0.50947 RFO step: Lambda=-7.82432245D-03 EMin= 3.62652547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02391417 RMS(Int)= 0.00060388 Iteration 2 RMS(Cart)= 0.00054681 RMS(Int)= 0.00029538 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07685 -0.00118 0.00000 -0.00341 -0.00341 2.07343 R2 2.07757 -0.00398 0.00000 -0.01154 -0.01154 2.06603 R3 2.71862 -0.01308 0.00000 -0.03320 -0.03307 2.68555 R4 2.71862 -0.01308 0.00000 -0.03320 -0.03307 2.68555 R5 2.94314 -0.00459 0.00000 -0.01530 -0.01512 2.92802 R6 2.09145 -0.00845 0.00000 -0.02506 -0.02506 2.06639 R7 2.72806 -0.00476 0.00000 -0.01162 -0.01167 2.71639 R8 2.93620 -0.00187 0.00000 -0.00683 -0.00671 2.92948 R9 2.09145 -0.00845 0.00000 -0.02506 -0.02506 2.06639 R10 2.72806 -0.00476 0.00000 -0.01162 -0.01167 2.71639 R11 2.93619 -0.00187 0.00000 -0.00683 -0.00671 2.92948 R12 2.91801 0.00363 0.00000 0.01769 0.01746 2.93547 R13 2.93033 -0.00015 0.00000 0.00127 0.00119 2.93152 R14 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R15 2.08777 -0.00608 0.00000 -0.01792 -0.01792 2.06986 R16 2.93033 -0.00015 0.00000 0.00127 0.00119 2.93152 R17 2.08777 -0.00608 0.00000 -0.01792 -0.01792 2.06986 R18 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R19 2.86810 0.00119 0.00000 0.00201 0.00197 2.87007 R20 2.09223 -0.00865 0.00000 -0.02569 -0.02569 2.06654 R21 2.53605 -0.00449 0.00000 -0.01015 -0.01026 2.52578 R22 2.03744 0.00607 0.00000 0.01641 0.01641 2.05384 R23 2.86810 0.00119 0.00000 0.00201 0.00197 2.87007 R24 2.03744 0.00607 0.00000 0.01641 0.01641 2.05384 R25 2.09223 -0.00865 0.00000 -0.02569 -0.02569 2.06654 A1 2.01702 -0.00808 0.00000 -0.07586 -0.07579 1.94123 A2 1.91200 0.00109 0.00000 0.00967 0.00952 1.92153 A3 1.91200 0.00109 0.00000 0.00967 0.00952 1.92153 A4 1.87327 0.00161 0.00000 0.02247 0.02176 1.89503 A5 1.87327 0.00161 0.00000 0.02247 0.02176 1.89503 A6 1.87053 0.00350 0.00000 0.01810 0.01785 1.88837 A7 1.99177 -0.00099 0.00000 -0.03064 -0.03176 1.96001 A8 1.83646 -0.00158 0.00000 -0.00054 -0.00070 1.83576 A9 1.91454 0.00026 0.00000 -0.00345 -0.00360 1.91095 A10 1.81508 0.00217 0.00000 0.04169 0.04236 1.85744 A11 1.95045 -0.00288 0.00000 -0.03656 -0.03797 1.91249 A12 1.95077 0.00339 0.00000 0.03623 0.03613 1.98690 A13 1.99177 -0.00099 0.00000 -0.03064 -0.03176 1.96001 A14 1.83646 -0.00158 0.00000 -0.00054 -0.00070 1.83576 A15 1.91454 0.00026 0.00000 -0.00345 -0.00360 1.91095 A16 1.81508 0.00217 0.00000 0.04169 0.04236 1.85744 A17 1.95045 -0.00288 0.00000 -0.03656 -0.03797 1.91249 A18 1.95077 0.00339 0.00000 0.03623 0.03613 1.98690 A19 1.91057 -0.00018 0.00000 -0.00790 -0.00764 1.90293 A20 1.91057 -0.00018 0.00000 -0.00790 -0.00764 1.90293 A21 1.91982 -0.00144 0.00000 -0.01045 -0.01047 1.90935 A22 1.92920 0.00114 0.00000 0.01003 0.00995 1.93915 A23 1.93616 0.00126 0.00000 0.01251 0.01242 1.94858 A24 1.91169 -0.00082 0.00000 -0.01318 -0.01314 1.89854 A25 1.90698 0.00012 0.00000 -0.00072 -0.00066 1.90632 A26 1.85895 -0.00023 0.00000 0.00186 0.00173 1.86068 A27 1.91982 -0.00144 0.00000 -0.01045 -0.01047 1.90935 A28 1.93616 0.00126 0.00000 0.01251 0.01242 1.94858 A29 1.92920 0.00114 0.00000 0.01003 0.00995 1.93915 A30 1.90698 0.00012 0.00000 -0.00072 -0.00066 1.90632 A31 1.91169 -0.00082 0.00000 -0.01318 -0.01314 1.89855 A32 1.85895 -0.00023 0.00000 0.00186 0.00173 1.86068 A33 1.90739 -0.00099 0.00000 -0.00716 -0.00718 1.90021 A34 1.84535 0.00092 0.00000 0.01536 0.01538 1.86073 A35 1.92797 -0.00022 0.00000 -0.01021 -0.01025 1.91772 A36 1.87393 0.00148 0.00000 0.01241 0.01243 1.88637 A37 1.93126 -0.00011 0.00000 0.00329 0.00318 1.93444 A38 1.97473 -0.00102 0.00000 -0.01280 -0.01277 1.96196 A39 1.99983 -0.00018 0.00000 -0.00585 -0.00591 1.99392 A40 2.07989 0.00513 0.00000 0.03300 0.03302 2.11291 A41 2.20336 -0.00494 0.00000 -0.02708 -0.02706 2.17630 A42 1.99983 -0.00018 0.00000 -0.00585 -0.00591 1.99392 A43 2.20336 -0.00494 0.00000 -0.02708 -0.02706 2.17630 A44 2.07989 0.00513 0.00000 0.03300 0.03302 2.11291 A45 1.90739 -0.00099 0.00000 -0.00716 -0.00718 1.90021 A46 1.84535 0.00092 0.00000 0.01536 0.01538 1.86073 A47 1.92797 -0.00022 0.00000 -0.01021 -0.01025 1.91772 A48 1.87393 0.00148 0.00000 0.01241 0.01243 1.88637 A49 1.93126 -0.00011 0.00000 0.00329 0.00318 1.93444 A50 1.97473 -0.00102 0.00000 -0.01280 -0.01277 1.96196 D1 1.75019 0.00344 0.00000 0.02899 0.02911 1.77930 D2 -2.33046 -0.00482 0.00000 -0.04401 -0.04445 -2.37491 D3 -0.32286 -0.00046 0.00000 0.00173 0.00155 -0.32131 D4 -1.75020 -0.00344 0.00000 -0.02899 -0.02911 -1.77930 D5 2.33046 0.00482 0.00000 0.04401 0.04445 2.37491 D6 0.32286 0.00046 0.00000 -0.00173 -0.00155 0.32131 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.97845 0.00117 0.00000 0.03471 0.03454 2.01299 D9 -2.20378 0.00441 0.00000 0.07551 0.07518 -2.12861 D10 -1.97845 -0.00117 0.00000 -0.03471 -0.03454 -2.01299 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10095 0.00325 0.00000 0.04080 0.04064 2.14159 D13 2.20378 -0.00441 0.00000 -0.07551 -0.07518 2.12861 D14 -2.10095 -0.00325 0.00000 -0.04080 -0.04064 -2.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19645 0.00028 0.00000 0.00350 0.00336 -0.19308 D17 -2.29580 0.00111 0.00000 0.01913 0.01996 -2.27584 D18 1.88045 0.00144 0.00000 0.01831 0.01838 1.89883 D19 1.03552 0.00223 0.00000 0.01945 0.01937 1.05489 D20 -0.97659 0.00051 0.00000 0.00047 0.00032 -0.97627 D21 -3.11894 0.00129 0.00000 0.01225 0.01218 -3.10677 D22 -3.02062 -0.00106 0.00000 -0.05136 -0.05081 -3.07143 D23 1.25045 -0.00278 0.00000 -0.07035 -0.06986 1.18059 D24 -0.89190 -0.00200 0.00000 -0.05856 -0.05801 -0.94991 D25 -0.99449 0.00199 0.00000 0.00064 0.00049 -0.99400 D26 -3.00660 0.00027 0.00000 -0.01835 -0.01856 -3.02516 D27 1.13423 0.00105 0.00000 -0.00656 -0.00671 1.12752 D28 0.19645 -0.00028 0.00000 -0.00350 -0.00336 0.19308 D29 2.29580 -0.00111 0.00000 -0.01913 -0.01996 2.27584 D30 -1.88045 -0.00144 0.00000 -0.01831 -0.01838 -1.89883 D31 -1.03552 -0.00223 0.00000 -0.01945 -0.01937 -1.05489 D32 0.97659 -0.00051 0.00000 -0.00046 -0.00032 0.97627 D33 3.11894 -0.00129 0.00000 -0.01225 -0.01217 3.10677 D34 3.02062 0.00106 0.00000 0.05136 0.05081 3.07143 D35 -1.25045 0.00278 0.00000 0.07035 0.06986 -1.18059 D36 0.89190 0.00200 0.00000 0.05856 0.05801 0.94991 D37 0.99449 -0.00199 0.00000 -0.00064 -0.00049 0.99400 D38 3.00660 -0.00027 0.00000 0.01835 0.01856 3.02516 D39 -1.13423 -0.00105 0.00000 0.00656 0.00671 -1.12752 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.11189 0.00002 0.00000 0.00033 0.00025 2.11214 D42 -2.11325 0.00124 0.00000 0.01682 0.01685 -2.09639 D43 2.11325 -0.00124 0.00000 -0.01682 -0.01685 2.09639 D44 -2.05805 -0.00122 0.00000 -0.01649 -0.01660 -2.07465 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11189 -0.00002 0.00000 -0.00033 -0.00025 -2.11215 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.05805 0.00122 0.00000 0.01649 0.01660 2.07465 D49 -1.03874 -0.00120 0.00000 -0.01524 -0.01516 -1.05390 D50 0.95494 0.00016 0.00000 0.00569 0.00582 0.96077 D51 3.11770 -0.00019 0.00000 0.00012 0.00027 3.11798 D52 3.12073 -0.00116 0.00000 -0.01248 -0.01253 3.10820 D53 -1.16877 0.00020 0.00000 0.00845 0.00845 -1.16032 D54 0.99399 -0.00015 0.00000 0.00289 0.00290 0.99689 D55 1.09057 -0.00048 0.00000 -0.00685 -0.00688 1.08369 D56 3.08426 0.00088 0.00000 0.01407 0.01410 3.09836 D57 -1.03617 0.00053 0.00000 0.00851 0.00856 -1.02761 D58 1.03874 0.00120 0.00000 0.01524 0.01516 1.05390 D59 -0.95494 -0.00016 0.00000 -0.00569 -0.00582 -0.96077 D60 -3.11771 0.00019 0.00000 -0.00012 -0.00027 -3.11798 D61 -1.09057 0.00048 0.00000 0.00685 0.00688 -1.08369 D62 -3.08426 -0.00088 0.00000 -0.01407 -0.01410 -3.09836 D63 1.03617 -0.00053 0.00000 -0.00851 -0.00856 1.02761 D64 -3.12073 0.00116 0.00000 0.01248 0.01253 -3.10820 D65 1.16877 -0.00020 0.00000 -0.00845 -0.00845 1.16032 D66 -0.99399 0.00015 0.00000 -0.00288 -0.00290 -0.99689 D67 -1.03110 0.00086 0.00000 0.00293 0.00270 -1.02841 D68 2.12556 0.00019 0.00000 -0.00157 -0.00179 2.12377 D69 1.00379 0.00087 0.00000 0.00809 0.00818 1.01197 D70 -2.12273 0.00019 0.00000 0.00359 0.00369 -2.11904 D71 3.13980 0.00112 0.00000 0.01277 0.01266 -3.13072 D72 0.01328 0.00044 0.00000 0.00828 0.00818 0.02145 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12528 -0.00084 0.00000 -0.00549 -0.00529 -3.13056 D75 3.12528 0.00084 0.00000 0.00549 0.00529 3.13056 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.03110 -0.00086 0.00000 -0.00293 -0.00270 1.02841 D78 -1.00379 -0.00087 0.00000 -0.00809 -0.00818 -1.01197 D79 -3.13980 -0.00112 0.00000 -0.01277 -0.01266 3.13072 D80 -2.12556 -0.00019 0.00000 0.00157 0.00179 -2.12377 D81 2.12273 -0.00019 0.00000 -0.00359 -0.00369 2.11904 D82 -0.01328 -0.00044 0.00000 -0.00828 -0.00818 -0.02145 Item Value Threshold Converged? Maximum Force 0.013081 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.134604 0.001800 NO RMS Displacement 0.023948 0.001200 NO Predicted change in Energy=-4.214945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312477 0.000000 0.309981 2 6 0 -0.431626 -0.774721 -0.821501 3 6 0 -0.431626 0.774721 -0.821501 4 1 0 -2.189466 0.000000 1.400278 5 1 0 -0.413079 -1.189657 -1.833035 6 1 0 -0.413078 1.189656 -1.833035 7 1 0 -3.369565 0.000000 0.030944 8 8 0 -1.696152 1.151146 -0.250931 9 8 0 -1.696152 -1.151147 -0.250931 10 6 0 0.697540 -0.776692 1.434722 11 6 0 0.697540 0.776692 1.434722 12 6 0 0.793856 1.291918 -0.025341 13 6 0 2.022001 0.668294 -0.665207 14 6 0 2.022001 -0.668294 -0.665207 15 6 0 0.793856 -1.291918 -0.025342 16 1 0 1.545453 -1.170932 2.004250 17 1 0 -0.207613 1.180711 1.900763 18 1 0 0.819749 2.384871 -0.051221 19 1 0 2.819019 1.286900 -1.069341 20 1 0 2.819019 -1.286900 -1.069342 21 1 0 0.819749 -2.384871 -0.051221 22 1 0 -0.207613 -1.180711 1.900763 23 1 0 1.545452 1.170932 2.004251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327670 0.000000 3 C 2.327670 1.549442 0.000000 4 H 1.097214 2.937090 2.937090 0.000000 5 H 3.100889 1.093488 2.209598 3.876229 0.000000 6 H 3.100890 2.209598 1.093488 3.876229 2.379313 7 H 1.093296 3.155684 3.155684 1.807681 3.691952 8 O 1.421133 2.373508 1.437454 2.072436 3.103013 9 O 1.421132 1.437454 2.373509 2.072435 2.037355 10 C 3.305828 2.523006 2.961830 2.989857 3.475952 11 C 3.305828 2.961831 2.523006 2.989857 3.972182 12 C 3.380947 2.531140 1.550216 3.549881 3.298887 13 C 4.492807 2.850790 2.460902 4.738069 3.278020 14 C 4.492807 2.460902 2.850790 4.738069 2.750501 15 C 3.380947 1.550216 2.531140 3.549881 2.175983 16 H 4.373243 3.471411 3.959706 3.960490 4.308242 17 H 2.890522 3.359258 2.761472 2.360573 4.427426 18 H 3.953342 3.484579 2.179875 4.104855 4.179949 19 H 5.467257 3.857253 3.300068 5.730625 4.142828 20 H 5.467257 3.300068 3.857253 5.730625 3.322520 21 H 3.953343 2.179875 3.484579 4.104855 2.474523 22 H 2.890522 2.761473 3.359259 2.360573 3.739457 23 H 4.373243 3.959707 3.471411 3.960490 4.912533 6 7 8 9 10 6 H 0.000000 7 H 3.691952 0.000000 8 O 2.037355 2.050585 0.000000 9 O 3.103013 2.050585 2.302293 0.000000 10 C 3.972182 4.372092 3.505389 2.951509 0.000000 11 C 3.475952 4.372092 2.951509 3.505389 1.553385 12 C 2.175983 4.359621 2.504166 3.495654 2.533813 13 C 2.750500 5.477246 3.772192 4.160127 2.872609 14 C 3.278020 5.477246 4.160126 3.772192 2.485085 15 C 3.298887 4.359621 3.495654 2.504166 1.551296 16 H 4.912533 5.424244 4.581036 3.948954 1.094871 17 H 3.739457 3.858528 2.616564 3.504724 2.206337 18 H 2.474523 4.821276 2.809220 4.344314 3.495489 19 H 3.322520 6.416020 4.590752 5.196214 3.876779 20 H 4.142827 6.416020 5.196214 4.590752 3.321343 21 H 4.179949 4.821277 4.344314 2.809220 2.192988 22 H 4.427426 3.858529 3.504725 2.616564 1.095321 23 H 4.308243 5.424243 3.948954 4.581036 2.199218 11 12 13 14 15 11 C 0.000000 12 C 1.551296 0.000000 13 C 2.485085 1.518774 0.000000 14 C 2.872609 2.400041 1.336588 0.000000 15 C 2.533813 2.583836 2.400041 1.518774 0.000000 16 H 2.199218 3.278684 3.276561 2.757851 2.167667 17 H 1.095321 2.173749 3.437724 3.869651 3.290397 18 H 2.192988 1.093566 2.183810 3.338294 3.676971 19 H 3.321343 2.278431 1.086847 2.149732 3.441151 20 H 3.876779 3.441151 2.149732 1.086847 2.278431 21 H 3.495489 3.676971 3.338294 2.183810 1.093566 22 H 2.206338 3.290397 3.869651 3.437724 2.173749 23 H 1.094871 2.167667 2.757852 3.276561 3.278684 16 17 18 19 20 16 H 0.000000 17 H 2.934991 0.000000 18 H 4.170772 2.513108 0.000000 19 H 4.136408 4.241851 2.497838 0.000000 20 H 3.329022 4.906234 4.302970 2.573800 0.000000 21 H 2.495046 4.192742 4.769742 4.302970 2.497838 22 H 1.756145 2.361422 4.192742 4.906233 4.241851 23 H 2.341864 1.756145 2.495047 3.329022 4.136409 21 22 23 21 H 0.000000 22 H 2.513108 0.000000 23 H 4.170772 2.934991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306740 0.000000 0.307511 2 6 0 -0.426179 -0.774721 -0.824454 3 6 0 -0.426179 0.774721 -0.824454 4 1 0 -2.183449 0.000000 1.397776 5 1 0 -0.407891 -1.189657 -1.835992 6 1 0 -0.407891 1.189656 -1.835992 7 1 0 -3.363899 0.000000 0.028744 8 8 0 -1.690559 1.151147 -0.253560 9 8 0 -1.690559 -1.151147 -0.253559 10 6 0 0.703566 -0.776692 1.431479 11 6 0 0.703566 0.776692 1.431479 12 6 0 0.799508 1.291918 -0.028609 13 6 0 2.027488 0.668294 -0.668789 14 6 0 2.027488 -0.668294 -0.668789 15 6 0 0.799508 -1.291918 -0.028609 16 1 0 1.551625 -1.170932 2.000790 17 1 0 -0.201468 1.180711 1.897752 18 1 0 0.825393 2.384871 -0.054495 19 1 0 2.824403 1.286900 -1.073128 20 1 0 2.824403 -1.286900 -1.073129 21 1 0 0.825394 -2.384871 -0.054495 22 1 0 -0.201467 -1.180711 1.897752 23 1 0 1.551624 1.170932 2.000791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131175 1.1748867 1.0760417 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8504590067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000257 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584500791 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 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 0.008481647 0.000000011 -0.007977557 2 6 -0.004525982 -0.002800727 0.001401316 3 6 -0.004525979 0.002800663 0.001401111 4 1 -0.001902226 0.000000009 0.002529987 5 1 0.000656594 0.000476581 -0.000635565 6 1 0.000656586 -0.000476577 -0.000635502 7 1 -0.002144117 -0.000000001 0.001962836 8 8 0.002352415 -0.005040419 0.000460307 9 8 0.002352510 0.005040453 0.000460237 10 6 0.000463051 -0.000840785 0.001469463 11 6 0.000463025 0.000840760 0.001469483 12 6 0.000821575 0.000366395 -0.001058872 13 6 -0.002342805 0.003885015 0.000507149 14 6 -0.002342785 -0.003885016 0.000507117 15 6 0.000821559 -0.000366370 -0.001058943 16 1 0.000097374 0.000523496 0.000117176 17 1 -0.000189060 -0.000448803 -0.000575682 18 1 -0.000145507 0.000327038 0.000209668 19 1 0.000594660 -0.000884587 -0.000152451 20 1 0.000594664 0.000884573 -0.000152425 21 1 -0.000145519 -0.000327033 0.000209669 22 1 -0.000189065 0.000448805 -0.000575677 23 1 0.000097384 -0.000523483 0.000117156 ------------------------------------------------------------------- Cartesian Forces: Max 0.008481647 RMS 0.002203936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079815 RMS 0.000931373 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.32D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6629D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02882 0.03129 0.03601 Eigenvalues --- 0.04165 0.04407 0.04477 0.04914 0.04915 Eigenvalues --- 0.05177 0.05198 0.05458 0.06579 0.06942 Eigenvalues --- 0.07475 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08832 0.09156 0.10050 0.10240 Eigenvalues --- 0.11748 0.12067 0.12161 0.15548 0.15994 Eigenvalues --- 0.16329 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25778 0.27138 0.27763 0.27795 Eigenvalues --- 0.29960 0.32053 0.32902 0.32925 0.32947 Eigenvalues --- 0.33108 0.33157 0.33248 0.33285 0.33751 Eigenvalues --- 0.34379 0.35001 0.36145 0.36217 0.36269 Eigenvalues --- 0.39355 0.39477 0.51666 RFO step: Lambda=-5.96330015D-04 EMin= 3.65516170D-03 Quartic linear search produced a step of 0.10618. Iteration 1 RMS(Cart)= 0.00909427 RMS(Int)= 0.00009166 Iteration 2 RMS(Cart)= 0.00007593 RMS(Int)= 0.00004022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07343 0.00230 -0.00036 0.00762 0.00726 2.08069 R2 2.06603 0.00157 -0.00123 0.00550 0.00427 2.07030 R3 2.68555 -0.00403 -0.00351 -0.01173 -0.01520 2.67035 R4 2.68555 -0.00403 -0.00351 -0.01173 -0.01520 2.67035 R5 2.92802 0.00058 -0.00161 0.00650 0.00489 2.93291 R6 2.06639 0.00042 -0.00266 0.00217 -0.00050 2.06590 R7 2.71639 -0.00508 -0.00124 -0.01350 -0.01475 2.70164 R8 2.92948 -0.00017 -0.00071 -0.00019 -0.00088 2.92860 R9 2.06639 0.00042 -0.00266 0.00217 -0.00050 2.06590 R10 2.71639 -0.00508 -0.00124 -0.01350 -0.01475 2.70164 R11 2.92948 -0.00017 -0.00071 -0.00019 -0.00088 2.92860 R12 2.93547 0.00054 0.00185 0.00091 0.00272 2.93819 R13 2.93152 0.00115 0.00013 0.00435 0.00446 2.93599 R14 2.06901 -0.00005 -0.00176 0.00033 -0.00143 2.06758 R15 2.06986 -0.00025 -0.00190 -0.00030 -0.00220 2.06765 R16 2.93152 0.00115 0.00013 0.00435 0.00446 2.93599 R17 2.06986 -0.00025 -0.00190 -0.00030 -0.00220 2.06765 R18 2.06901 -0.00005 -0.00176 0.00033 -0.00143 2.06758 R19 2.87007 -0.00170 0.00021 -0.00627 -0.00606 2.86400 R20 2.06654 0.00032 -0.00273 0.00185 -0.00088 2.06566 R21 2.52578 0.00266 -0.00109 0.00540 0.00430 2.53009 R22 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05506 R23 2.87007 -0.00170 0.00021 -0.00627 -0.00606 2.86400 R24 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05506 R25 2.06654 0.00032 -0.00273 0.00185 -0.00088 2.06566 A1 1.94123 -0.00227 -0.00805 -0.02248 -0.03051 1.91072 A2 1.92153 0.00034 0.00101 0.00519 0.00615 1.92767 A3 1.92153 0.00034 0.00101 0.00519 0.00615 1.92767 A4 1.89503 0.00029 0.00231 0.00476 0.00693 1.90197 A5 1.89503 0.00029 0.00231 0.00476 0.00693 1.90197 A6 1.88837 0.00108 0.00189 0.00322 0.00504 1.89342 A7 1.96001 -0.00020 -0.00337 -0.00306 -0.00654 1.95347 A8 1.83576 -0.00052 -0.00007 -0.00255 -0.00267 1.83309 A9 1.91095 0.00027 -0.00038 0.00171 0.00132 1.91226 A10 1.85744 0.00069 0.00450 0.00834 0.01292 1.87036 A11 1.91249 0.00003 -0.00403 0.00257 -0.00163 1.91086 A12 1.98690 -0.00029 0.00384 -0.00734 -0.00350 1.98340 A13 1.96001 -0.00020 -0.00337 -0.00306 -0.00654 1.95347 A14 1.83576 -0.00052 -0.00007 -0.00255 -0.00267 1.83309 A15 1.91095 0.00027 -0.00038 0.00171 0.00132 1.91226 A16 1.85744 0.00069 0.00450 0.00834 0.01292 1.87036 A17 1.91249 0.00003 -0.00403 0.00257 -0.00163 1.91086 A18 1.98690 -0.00029 0.00384 -0.00734 -0.00350 1.98340 A19 1.90293 -0.00004 -0.00081 -0.00123 -0.00200 1.90093 A20 1.90293 -0.00004 -0.00081 -0.00123 -0.00200 1.90093 A21 1.90935 0.00012 -0.00111 0.00218 0.00106 1.91041 A22 1.93915 -0.00030 0.00106 -0.00279 -0.00175 1.93739 A23 1.94858 -0.00018 0.00132 -0.00540 -0.00410 1.94447 A24 1.89854 0.00035 -0.00140 0.00603 0.00464 1.90319 A25 1.90632 -0.00025 -0.00007 -0.00455 -0.00462 1.90170 A26 1.86068 0.00028 0.00018 0.00477 0.00495 1.86562 A27 1.90935 0.00012 -0.00111 0.00218 0.00106 1.91041 A28 1.94858 -0.00018 0.00132 -0.00540 -0.00410 1.94447 A29 1.93915 -0.00030 0.00106 -0.00279 -0.00175 1.93739 A30 1.90632 -0.00025 -0.00007 -0.00455 -0.00462 1.90170 A31 1.89855 0.00035 -0.00140 0.00603 0.00464 1.90319 A32 1.86068 0.00028 0.00018 0.00477 0.00495 1.86562 A33 1.90021 0.00006 -0.00076 -0.00009 -0.00085 1.89936 A34 1.86073 -0.00064 0.00163 -0.00652 -0.00490 1.85583 A35 1.91772 0.00024 -0.00109 0.00238 0.00130 1.91902 A36 1.88637 0.00005 0.00132 -0.00057 0.00075 1.88712 A37 1.93444 -0.00006 0.00034 -0.00007 0.00024 1.93468 A38 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A39 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A40 2.11291 0.00103 0.00351 0.00502 0.00852 2.12143 A41 2.17630 -0.00116 -0.00287 -0.00806 -0.01094 2.16536 A42 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A43 2.17630 -0.00116 -0.00287 -0.00806 -0.01094 2.16536 A44 2.11291 0.00103 0.00351 0.00502 0.00852 2.12143 A45 1.90021 0.00006 -0.00076 -0.00009 -0.00085 1.89936 A46 1.86073 -0.00064 0.00163 -0.00652 -0.00489 1.85583 A47 1.91772 0.00024 -0.00109 0.00238 0.00130 1.91902 A48 1.88637 0.00005 0.00132 -0.00057 0.00075 1.88712 A49 1.93444 -0.00006 0.00034 -0.00007 0.00024 1.93468 A50 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 D1 1.77930 0.00103 0.00309 -0.00085 0.00228 1.78159 D2 -2.37491 -0.00137 -0.00472 -0.02230 -0.02712 -2.40203 D3 -0.32131 -0.00026 0.00016 -0.01226 -0.01214 -0.33345 D4 -1.77930 -0.00103 -0.00309 0.00085 -0.00228 -1.78159 D5 2.37491 0.00137 0.00472 0.02230 0.02712 2.40203 D6 0.32131 0.00026 -0.00016 0.01226 0.01214 0.33345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.01299 0.00042 0.00367 0.00692 0.01056 2.02356 D9 -2.12861 -0.00009 0.00798 -0.00242 0.00552 -2.12308 D10 -2.01299 -0.00042 -0.00367 -0.00692 -0.01056 -2.02356 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14159 -0.00051 0.00431 -0.00934 -0.00504 2.13655 D13 2.12861 0.00009 -0.00798 0.00242 -0.00552 2.12308 D14 -2.14159 0.00051 -0.00431 0.00934 0.00504 -2.13655 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19308 0.00002 0.00036 -0.00663 -0.00627 -0.19935 D17 -2.27584 0.00018 0.00212 -0.00585 -0.00361 -2.27945 D18 1.89883 -0.00016 0.00195 -0.01037 -0.00839 1.89044 D19 1.05489 -0.00034 0.00206 -0.00361 -0.00156 1.05333 D20 -0.97627 -0.00008 0.00003 0.00056 0.00057 -0.97570 D21 -3.10677 -0.00023 0.00129 -0.00227 -0.00099 -3.10776 D22 -3.07143 -0.00039 -0.00539 -0.00461 -0.00993 -3.08136 D23 1.18059 -0.00014 -0.00742 -0.00044 -0.00780 1.17279 D24 -0.94991 -0.00029 -0.00616 -0.00326 -0.00936 -0.95927 D25 -0.99400 0.00032 0.00005 0.00304 0.00309 -0.99091 D26 -3.02516 0.00058 -0.00197 0.00721 0.00522 -3.01994 D27 1.12752 0.00043 -0.00071 0.00438 0.00366 1.13118 D28 0.19308 -0.00002 -0.00036 0.00663 0.00627 0.19935 D29 2.27584 -0.00018 -0.00212 0.00585 0.00361 2.27945 D30 -1.89883 0.00016 -0.00195 0.01037 0.00839 -1.89044 D31 -1.05489 0.00034 -0.00206 0.00361 0.00156 -1.05333 D32 0.97627 0.00008 -0.00003 -0.00056 -0.00057 0.97570 D33 3.10677 0.00023 -0.00129 0.00227 0.00099 3.10776 D34 3.07143 0.00039 0.00539 0.00461 0.00993 3.08136 D35 -1.18059 0.00014 0.00742 0.00044 0.00780 -1.17279 D36 0.94991 0.00029 0.00616 0.00326 0.00936 0.95927 D37 0.99400 -0.00032 -0.00005 -0.00304 -0.00309 0.99091 D38 3.02516 -0.00058 0.00197 -0.00721 -0.00522 3.01994 D39 -1.12752 -0.00043 0.00071 -0.00438 -0.00366 -1.13118 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.11214 -0.00036 0.00003 -0.00775 -0.00773 2.10442 D42 -2.09639 -0.00033 0.00179 -0.00716 -0.00536 -2.10175 D43 2.09639 0.00033 -0.00179 0.00716 0.00536 2.10175 D44 -2.07465 -0.00003 -0.00176 -0.00060 -0.00237 -2.07702 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11215 0.00036 -0.00003 0.00775 0.00773 -2.10442 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.07465 0.00003 0.00176 0.00060 0.00237 2.07702 D49 -1.05390 0.00043 -0.00161 0.00332 0.00172 -1.05218 D50 0.96077 -0.00027 0.00062 -0.00472 -0.00409 0.95667 D51 3.11798 0.00014 0.00003 0.00047 0.00051 3.11849 D52 3.10820 0.00051 -0.00133 0.00166 0.00032 3.10852 D53 -1.16032 -0.00019 0.00090 -0.00639 -0.00550 -1.16582 D54 0.99689 0.00022 0.00031 -0.00120 -0.00089 0.99600 D55 1.08369 0.00012 -0.00073 -0.00488 -0.00561 1.07809 D56 3.09836 -0.00059 0.00150 -0.01293 -0.01142 3.08694 D57 -1.02761 -0.00018 0.00091 -0.00774 -0.00682 -1.03443 D58 1.05390 -0.00043 0.00161 -0.00332 -0.00172 1.05218 D59 -0.96077 0.00027 -0.00062 0.00472 0.00409 -0.95667 D60 -3.11798 -0.00014 -0.00003 -0.00047 -0.00051 -3.11849 D61 -1.08369 -0.00012 0.00073 0.00488 0.00561 -1.07809 D62 -3.09836 0.00059 -0.00150 0.01293 0.01142 -3.08694 D63 1.02761 0.00018 -0.00091 0.00774 0.00682 1.03443 D64 -3.10820 -0.00051 0.00133 -0.00166 -0.00032 -3.10852 D65 1.16032 0.00019 -0.00090 0.00639 0.00550 1.16582 D66 -0.99689 -0.00022 -0.00031 0.00120 0.00089 -0.99600 D67 -1.02841 -0.00003 0.00029 -0.00060 -0.00035 -1.02876 D68 2.12377 0.00013 -0.00019 0.00566 0.00546 2.12923 D69 1.01197 -0.00027 0.00087 -0.00436 -0.00349 1.00848 D70 -2.11904 -0.00011 0.00039 0.00190 0.00232 -2.11672 D71 -3.13072 -0.00010 0.00134 -0.00192 -0.00059 -3.13132 D72 0.02145 0.00006 0.00087 0.00434 0.00521 0.02667 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.13056 0.00016 -0.00056 0.00642 0.00583 -3.12473 D75 3.13056 -0.00016 0.00056 -0.00642 -0.00583 3.12473 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.02841 0.00003 -0.00029 0.00060 0.00035 1.02876 D78 -1.01197 0.00027 -0.00087 0.00436 0.00349 -1.00848 D79 3.13072 0.00010 -0.00134 0.00192 0.00059 3.13132 D80 -2.12377 -0.00013 0.00019 -0.00566 -0.00546 -2.12923 D81 2.11904 0.00011 -0.00039 -0.00190 -0.00232 2.11672 D82 -0.02145 -0.00006 -0.00087 -0.00434 -0.00521 -0.02667 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.060562 0.001800 NO RMS Displacement 0.009109 0.001200 NO Predicted change in Energy=-3.429827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291464 0.000000 0.310503 2 6 0 -0.431795 -0.776014 -0.825239 3 6 0 -0.431795 0.776014 -0.825239 4 1 0 -2.168369 0.000000 1.404656 5 1 0 -0.405144 -1.184227 -1.839041 6 1 0 -0.405144 1.184227 -1.839041 7 1 0 -3.358694 0.000000 0.062992 8 8 0 -1.688870 1.146715 -0.254069 9 8 0 -1.688869 -1.146715 -0.254069 10 6 0 0.691425 -0.777413 1.434818 11 6 0 0.691425 0.777412 1.434818 12 6 0 0.790812 1.294978 -0.026723 13 6 0 2.014203 0.669432 -0.666212 14 6 0 2.014203 -0.669432 -0.666213 15 6 0 0.790812 -1.294978 -0.026723 16 1 0 1.535098 -1.169590 2.010583 17 1 0 -0.218735 1.176825 1.892261 18 1 0 0.816163 2.387501 -0.051677 19 1 0 2.819501 1.278588 -1.070016 20 1 0 2.819501 -1.278587 -1.070017 21 1 0 0.816163 -2.387501 -0.051677 22 1 0 -0.218734 -1.176825 1.892261 23 1 0 1.535098 1.169590 2.010583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313109 0.000000 3 C 2.313109 1.552028 0.000000 4 H 1.101056 2.930924 2.930924 0.000000 5 H 3.095341 1.093226 2.207045 3.877232 0.000000 6 H 3.095341 2.207045 1.093226 3.877232 2.368454 7 H 1.095556 3.155612 3.155612 1.793583 3.707233 8 O 1.413088 2.367141 1.429647 2.072738 3.097318 9 O 1.413088 1.429647 2.367141 2.072738 2.039974 10 C 3.281171 2.523784 2.963548 2.963731 3.476509 11 C 3.281171 2.963548 2.523784 2.963731 3.970975 12 C 3.360225 2.534049 1.549748 3.533067 3.295643 13 C 4.465521 2.845613 2.453478 4.714927 3.265703 14 C 4.465521 2.453478 2.845613 4.714927 2.737477 15 C 3.360225 1.549748 2.534049 3.533067 2.174183 16 H 4.347504 3.473537 3.961809 3.930745 4.310958 17 H 2.860609 3.353175 2.755150 2.328894 4.419494 18 H 3.935566 3.487639 2.180066 4.090048 4.176542 19 H 5.446337 3.853860 3.299004 5.712936 4.129793 20 H 5.446337 3.299004 3.853860 5.712936 3.316420 21 H 3.935566 2.180066 3.487639 4.090049 2.476718 22 H 2.860609 2.755150 3.353175 2.328894 3.735963 23 H 4.347504 3.961809 3.473537 3.930744 4.911680 6 7 8 9 10 6 H 0.000000 7 H 3.707233 0.000000 8 O 2.039974 2.050316 0.000000 9 O 3.097318 2.050316 2.293430 0.000000 10 C 3.970975 4.346233 3.495770 2.941857 0.000000 11 C 3.476509 4.346233 2.941857 3.495770 1.554825 12 C 2.174183 4.347806 2.494491 3.487459 2.537869 13 C 2.737477 5.463323 3.756382 4.144997 2.873574 14 C 3.265703 5.463323 4.144997 3.756382 2.485101 15 C 3.295643 4.347806 3.487459 2.494491 1.553658 16 H 4.911680 5.395392 4.570326 3.939941 1.094117 17 H 3.735963 3.819750 2.601718 3.488103 2.203790 18 H 2.476717 4.810690 2.802802 4.336685 3.498843 19 H 3.316420 6.410038 4.583511 5.183944 3.876859 20 H 4.129793 6.410038 5.183944 4.583511 3.324767 21 H 4.176542 4.810690 4.336685 2.802802 2.194906 22 H 4.419494 3.819750 3.488104 2.601718 1.094155 23 H 4.310958 5.395392 3.939941 4.570326 2.198660 11 12 13 14 15 11 C 0.000000 12 C 1.553658 0.000000 13 C 2.485101 1.515566 0.000000 14 C 2.873574 2.400946 1.338865 0.000000 15 C 2.537869 2.589955 2.400946 1.515566 0.000000 16 H 2.198660 3.283089 3.282800 2.764947 2.172625 17 H 1.094155 2.171553 3.433547 3.865289 3.288083 18 H 2.194906 1.093102 2.182823 3.340329 3.682651 19 H 3.324767 2.281296 1.087490 2.146240 3.439081 20 H 3.876859 3.439081 2.146240 1.087490 2.281296 21 H 3.498843 3.682651 3.340329 2.182823 1.093102 22 H 2.203790 3.288083 3.865289 3.433547 2.171553 23 H 1.094117 2.172625 2.764947 3.282801 3.283089 16 17 18 19 20 16 H 0.000000 17 H 2.931824 0.000000 18 H 4.174049 2.513094 0.000000 19 H 4.139246 4.244564 2.506007 0.000000 20 H 3.339411 4.902552 4.300068 2.557175 0.000000 21 H 2.500619 4.189789 4.775002 4.300068 2.506007 22 H 1.757834 2.353650 4.189789 4.902552 4.244564 23 H 2.339180 1.757834 2.500619 3.339411 4.139246 21 22 23 21 H 0.000000 22 H 2.513094 0.000000 23 H 4.174049 2.931824 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286562 0.000000 0.306292 2 6 0 -0.425709 -0.776014 -0.827507 3 6 0 -0.425709 0.776014 -0.827507 4 1 0 -2.164609 0.000000 1.400574 5 1 0 -0.397999 -1.184227 -1.841281 6 1 0 -0.397999 1.184227 -1.841281 7 1 0 -3.353533 0.000000 0.057667 8 8 0 -1.683379 1.146715 -0.257650 9 8 0 -1.683379 -1.146715 -0.257650 10 6 0 0.695151 -0.777413 1.433721 11 6 0 0.695151 0.777412 1.433721 12 6 0 0.796064 1.294978 -0.027715 13 6 0 2.020122 0.669432 -0.665927 14 6 0 2.020122 -0.669432 -0.665927 15 6 0 0.796064 -1.294978 -0.027715 16 1 0 1.538223 -1.169590 2.010367 17 1 0 -0.215486 1.176825 1.890214 18 1 0 0.821441 2.387501 -0.052642 19 1 0 2.825842 1.278588 -1.068890 20 1 0 2.825842 -1.278587 -1.068890 21 1 0 0.821441 -2.387501 -0.052643 22 1 0 -0.215485 -1.176825 1.890214 23 1 0 1.538222 1.169590 2.010367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115714 1.1830662 1.0837773 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1279406508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000813 0.000000 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850290 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 -0.000285675 0.000000013 -0.000588538 2 6 -0.000788356 -0.001263259 0.000975367 3 6 -0.000788318 0.001263239 0.000975394 4 1 0.000042587 -0.000000004 0.000824005 5 1 -0.000143178 -0.000282306 -0.000623697 6 1 -0.000143185 0.000282319 -0.000623728 7 1 -0.000839600 -0.000000007 0.000006599 8 8 0.000543303 -0.001249022 -0.000656102 9 8 0.000543317 0.001249024 -0.000656108 10 6 0.000146610 0.000267640 -0.000114480 11 6 0.000146614 -0.000267654 -0.000114512 12 6 0.001105885 -0.000598922 -0.000417953 13 6 0.000028067 0.001076667 0.000236138 14 6 0.000028055 -0.001076659 0.000236128 15 6 0.001105890 0.000598933 -0.000417944 16 1 0.000320890 0.000008499 0.000064472 17 1 -0.000331965 0.000115190 0.000193816 18 1 -0.000147813 0.000610953 0.000174184 19 1 -0.000192148 -0.000435865 0.000047244 20 1 -0.000192137 0.000435856 0.000047242 21 1 -0.000147814 -0.000610956 0.000174183 22 1 -0.000331945 -0.000115189 0.000193807 23 1 0.000320915 -0.000008491 0.000064483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263259 RMS 0.000560839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839688 RMS 0.000283301 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4853D-01 2.5605D-01 Trust test= 1.02D+00 RLast= 8.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02801 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04973 Eigenvalues --- 0.05201 0.05205 0.05546 0.06555 0.06886 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08462 0.08752 0.08874 0.10195 0.10268 Eigenvalues --- 0.11830 0.12033 0.12238 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20802 0.23681 0.24185 Eigenvalues --- 0.25472 0.25788 0.27288 0.27769 0.27807 Eigenvalues --- 0.30070 0.32617 0.32902 0.32940 0.32947 Eigenvalues --- 0.33112 0.33157 0.33251 0.33285 0.33747 Eigenvalues --- 0.34293 0.35723 0.36108 0.36217 0.36771 Eigenvalues --- 0.38216 0.39335 0.51239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66502180D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02557 -0.02557 Iteration 1 RMS(Cart)= 0.00490576 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08069 0.00082 0.00019 0.00284 0.00302 2.08372 R2 2.07030 0.00082 0.00011 0.00260 0.00270 2.07300 R3 2.67035 -0.00015 -0.00039 -0.00143 -0.00182 2.66853 R4 2.67035 -0.00015 -0.00039 -0.00143 -0.00182 2.66853 R5 2.93291 0.00083 0.00012 0.00307 0.00319 2.93610 R6 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R7 2.70164 -0.00040 -0.00038 -0.00194 -0.00232 2.69932 R8 2.92860 0.00083 -0.00002 0.00295 0.00292 2.93152 R9 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R10 2.70164 -0.00040 -0.00038 -0.00194 -0.00232 2.69932 R11 2.92860 0.00083 -0.00002 0.00295 0.00292 2.93152 R12 2.93819 -0.00005 0.00007 -0.00018 -0.00011 2.93808 R13 2.93599 0.00016 0.00011 0.00076 0.00087 2.93686 R14 2.06758 0.00028 -0.00004 0.00064 0.00060 2.06818 R15 2.06765 0.00040 -0.00006 0.00096 0.00090 2.06856 R16 2.93599 0.00016 0.00011 0.00076 0.00087 2.93686 R17 2.06765 0.00040 -0.00006 0.00096 0.00090 2.06856 R18 2.06758 0.00028 -0.00004 0.00064 0.00060 2.06818 R19 2.86400 -0.00030 -0.00015 -0.00113 -0.00129 2.86272 R20 2.06566 0.00060 -0.00002 0.00161 0.00158 2.06725 R21 2.53009 0.00053 0.00011 0.00131 0.00142 2.53151 R22 2.05506 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R23 2.86400 -0.00030 -0.00015 -0.00113 -0.00129 2.86272 R24 2.05506 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R25 2.06566 0.00060 -0.00002 0.00161 0.00158 2.06725 A1 1.91072 -0.00013 -0.00078 -0.00290 -0.00368 1.90704 A2 1.92767 0.00014 0.00016 0.00034 0.00050 1.92817 A3 1.92767 0.00014 0.00016 0.00034 0.00050 1.92817 A4 1.90197 0.00033 0.00018 0.00263 0.00281 1.90477 A5 1.90197 0.00033 0.00018 0.00263 0.00281 1.90477 A6 1.89342 -0.00081 0.00013 -0.00295 -0.00283 1.89059 A7 1.95347 0.00017 -0.00017 -0.00120 -0.00137 1.95210 A8 1.83309 -0.00041 -0.00007 -0.00172 -0.00179 1.83130 A9 1.91226 -0.00015 0.00003 -0.00048 -0.00045 1.91182 A10 1.87036 -0.00020 0.00033 -0.00152 -0.00119 1.86917 A11 1.91086 -0.00011 -0.00004 -0.00087 -0.00091 1.90995 A12 1.98340 0.00071 -0.00009 0.00579 0.00570 1.98909 A13 1.95347 0.00017 -0.00017 -0.00120 -0.00137 1.95210 A14 1.83309 -0.00041 -0.00007 -0.00172 -0.00179 1.83130 A15 1.91226 -0.00015 0.00003 -0.00048 -0.00045 1.91182 A16 1.87036 -0.00020 0.00033 -0.00152 -0.00119 1.86917 A17 1.91086 -0.00011 -0.00004 -0.00087 -0.00091 1.90995 A18 1.98340 0.00071 -0.00009 0.00579 0.00570 1.98909 A19 1.90093 0.00084 -0.00005 0.00365 0.00360 1.90453 A20 1.90093 0.00084 -0.00005 0.00365 0.00360 1.90453 A21 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A22 1.93739 -0.00005 -0.00004 -0.00156 -0.00160 1.93579 A23 1.94447 -0.00007 -0.00010 0.00031 0.00020 1.94468 A24 1.90319 -0.00006 0.00012 -0.00094 -0.00082 1.90237 A25 1.90170 0.00002 -0.00012 0.00078 0.00067 1.90237 A26 1.86562 0.00006 0.00013 0.00104 0.00117 1.86679 A27 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A28 1.94447 -0.00007 -0.00010 0.00031 0.00020 1.94468 A29 1.93739 -0.00005 -0.00004 -0.00156 -0.00160 1.93579 A30 1.90170 0.00002 -0.00012 0.00078 0.00067 1.90237 A31 1.90319 -0.00006 0.00012 -0.00094 -0.00082 1.90237 A32 1.86562 0.00006 0.00013 0.00104 0.00117 1.86679 A33 1.89936 0.00022 -0.00002 0.00144 0.00142 1.90078 A34 1.85583 0.00005 -0.00013 0.00006 -0.00006 1.85577 A35 1.91902 -0.00010 0.00003 -0.00028 -0.00025 1.91877 A36 1.88712 -0.00026 0.00002 -0.00172 -0.00170 1.88541 A37 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A38 1.96511 0.00014 0.00008 0.00201 0.00209 1.96720 A39 1.99626 0.00005 0.00006 0.00039 0.00045 1.99671 A40 2.12143 0.00023 0.00022 0.00224 0.00246 2.12390 A41 2.16536 -0.00029 -0.00028 -0.00261 -0.00289 2.16247 A42 1.99626 0.00005 0.00006 0.00039 0.00045 1.99671 A43 2.16536 -0.00029 -0.00028 -0.00261 -0.00289 2.16247 A44 2.12143 0.00023 0.00022 0.00224 0.00246 2.12390 A45 1.89936 0.00022 -0.00002 0.00144 0.00142 1.90078 A46 1.85583 0.00005 -0.00013 0.00006 -0.00006 1.85577 A47 1.91902 -0.00010 0.00003 -0.00028 -0.00025 1.91877 A48 1.88712 -0.00026 0.00002 -0.00172 -0.00170 1.88541 A49 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A50 1.96511 0.00014 0.00008 0.00201 0.00209 1.96720 D1 1.78159 -0.00009 0.00006 0.00119 0.00125 1.78284 D2 -2.40203 0.00004 -0.00069 -0.00051 -0.00120 -2.40323 D3 -0.33345 0.00016 -0.00031 0.00244 0.00213 -0.33131 D4 -1.78159 0.00009 -0.00006 -0.00119 -0.00125 -1.78284 D5 2.40203 -0.00004 0.00069 0.00051 0.00120 2.40323 D6 0.33345 -0.00016 0.00031 -0.00244 -0.00213 0.33131 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02356 -0.00039 0.00027 -0.00339 -0.00312 2.02044 D9 -2.12308 0.00013 0.00014 0.00223 0.00237 -2.12071 D10 -2.02356 0.00039 -0.00027 0.00339 0.00312 -2.02044 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13655 0.00052 -0.00013 0.00562 0.00549 2.14203 D13 2.12308 -0.00013 -0.00014 -0.00223 -0.00237 2.12071 D14 -2.13655 -0.00052 0.00013 -0.00562 -0.00549 -2.14203 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19935 0.00000 -0.00016 0.00111 0.00095 -0.19841 D17 -2.27945 0.00011 -0.00009 0.00409 0.00399 -2.27546 D18 1.89044 -0.00006 -0.00021 0.00262 0.00241 1.89285 D19 1.05333 -0.00016 -0.00004 -0.00104 -0.00108 1.05225 D20 -0.97570 0.00001 0.00001 0.00022 0.00024 -0.97546 D21 -3.10776 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D22 -3.08136 -0.00012 -0.00025 -0.00342 -0.00367 -3.08504 D23 1.17279 0.00005 -0.00020 -0.00216 -0.00236 1.17043 D24 -0.95927 -0.00009 -0.00024 -0.00446 -0.00470 -0.96397 D25 -0.99091 0.00002 0.00008 -0.00216 -0.00208 -0.99299 D26 -3.01994 0.00018 0.00013 -0.00090 -0.00077 -3.02071 D27 1.13118 0.00004 0.00009 -0.00320 -0.00311 1.12807 D28 0.19935 0.00000 0.00016 -0.00111 -0.00095 0.19841 D29 2.27945 -0.00011 0.00009 -0.00409 -0.00399 2.27546 D30 -1.89044 0.00006 0.00021 -0.00262 -0.00241 -1.89285 D31 -1.05333 0.00016 0.00004 0.00104 0.00108 -1.05225 D32 0.97570 -0.00001 -0.00001 -0.00022 -0.00024 0.97546 D33 3.10776 0.00013 0.00003 0.00208 0.00211 3.10987 D34 3.08136 0.00012 0.00025 0.00342 0.00367 3.08504 D35 -1.17279 -0.00005 0.00020 0.00216 0.00236 -1.17043 D36 0.95927 0.00009 0.00024 0.00446 0.00470 0.96397 D37 0.99091 -0.00002 -0.00008 0.00216 0.00208 0.99299 D38 3.01994 -0.00018 -0.00013 0.00090 0.00076 3.02071 D39 -1.13118 -0.00004 -0.00009 0.00320 0.00311 -1.12807 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.10442 0.00005 -0.00020 0.00143 0.00123 2.10564 D42 -2.10175 0.00005 -0.00014 0.00191 0.00178 -2.09998 D43 2.10175 -0.00005 0.00014 -0.00191 -0.00178 2.09998 D44 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.10442 -0.00005 0.00020 -0.00143 -0.00123 -2.10564 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D49 -1.05218 0.00001 0.00004 0.00051 0.00055 -1.05163 D50 0.95667 0.00005 -0.00010 0.00042 0.00031 0.95699 D51 3.11849 0.00002 0.00001 0.00083 0.00084 3.11933 D52 3.10852 0.00005 0.00001 0.00278 0.00279 3.11130 D53 -1.16582 0.00009 -0.00014 0.00269 0.00255 -1.16327 D54 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D55 1.07809 0.00000 -0.00014 0.00162 0.00147 1.07956 D56 3.08694 0.00004 -0.00029 0.00153 0.00123 3.08817 D57 -1.03443 0.00001 -0.00017 0.00194 0.00177 -1.03267 D58 1.05218 -0.00001 -0.00004 -0.00051 -0.00055 1.05163 D59 -0.95667 -0.00005 0.00010 -0.00042 -0.00031 -0.95699 D60 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11933 D61 -1.07809 0.00000 0.00014 -0.00162 -0.00147 -1.07956 D62 -3.08694 -0.00004 0.00029 -0.00153 -0.00123 -3.08817 D63 1.03443 -0.00001 0.00017 -0.00194 -0.00177 1.03267 D64 -3.10852 -0.00005 -0.00001 -0.00278 -0.00279 -3.11130 D65 1.16582 -0.00009 0.00014 -0.00269 -0.00255 1.16327 D66 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D67 -1.02876 -0.00012 -0.00001 -0.00032 -0.00033 -1.02909 D68 2.12923 -0.00009 0.00014 -0.00148 -0.00134 2.12789 D69 1.00848 0.00004 -0.00009 0.00054 0.00045 1.00893 D70 -2.11672 0.00007 0.00006 -0.00062 -0.00056 -2.11728 D71 -3.13132 -0.00011 -0.00002 -0.00119 -0.00121 -3.13252 D72 0.02667 -0.00008 0.00013 -0.00235 -0.00222 0.02445 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12473 0.00002 0.00015 -0.00124 -0.00109 -3.12582 D75 3.12473 -0.00002 -0.00015 0.00124 0.00109 3.12582 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.02876 0.00012 0.00001 0.00032 0.00033 1.02909 D78 -1.00848 -0.00004 0.00009 -0.00054 -0.00045 -1.00893 D79 3.13132 0.00011 0.00002 0.00119 0.00121 3.13252 D80 -2.12923 0.00009 -0.00014 0.00148 0.00134 -2.12789 D81 2.11672 -0.00007 -0.00006 0.00062 0.00056 2.11728 D82 -0.02667 0.00008 -0.00013 0.00235 0.00222 -0.02445 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.028077 0.001800 NO RMS Displacement 0.004903 0.001200 NO Predicted change in Energy=-3.147319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299468 0.000000 0.303839 2 6 0 -0.433234 -0.776859 -0.822934 3 6 0 -0.433234 0.776859 -0.822934 4 1 0 -2.183226 0.000000 1.400350 5 1 0 -0.405425 -1.184045 -1.838176 6 1 0 -0.405426 1.184045 -1.838176 7 1 0 -3.367411 0.000000 0.053081 8 8 0 -1.692229 1.144766 -0.257289 9 8 0 -1.692228 -1.144766 -0.257289 10 6 0 0.696753 -0.777384 1.437008 11 6 0 0.696753 0.777384 1.437008 12 6 0 0.791802 1.295688 -0.025048 13 6 0 2.013515 0.669808 -0.665805 14 6 0 2.013515 -0.669808 -0.665805 15 6 0 0.791802 -1.295688 -0.025048 16 1 0 1.543918 -1.168035 2.009275 17 1 0 -0.211800 1.177177 1.898440 18 1 0 0.816119 2.389114 -0.048137 19 1 0 2.819029 1.276089 -1.072210 20 1 0 2.819029 -1.276088 -1.072210 21 1 0 0.816119 -2.389114 -0.048137 22 1 0 -0.211800 -1.177178 1.898440 23 1 0 1.543918 1.168035 2.009276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314294 0.000000 3 C 2.314294 1.553717 0.000000 4 H 1.102655 2.934106 2.934106 0.000000 5 H 3.094768 1.094207 2.208309 3.879509 0.000000 6 H 3.094768 2.208309 1.094207 3.879509 2.368089 7 H 1.096987 3.159162 3.159162 1.793718 3.708392 8 O 1.412124 2.365938 1.428418 2.073483 3.094903 9 O 1.412124 1.428418 2.365938 2.073483 2.038777 10 C 3.296322 2.526699 2.966459 2.983278 3.479511 11 C 3.296322 2.966459 2.526699 2.983278 3.973516 12 C 3.367926 2.536293 1.551296 3.544201 3.296947 13 C 4.471093 2.846772 2.454125 4.725492 3.265348 14 C 4.471093 2.454125 2.846772 4.725492 2.736817 15 C 3.367926 1.551296 2.536293 3.544201 2.175603 16 H 4.363993 3.476141 3.963982 3.953062 4.313129 17 H 2.878690 3.357554 2.759559 2.349545 4.424383 18 H 3.941908 3.490641 2.181871 4.099031 4.178980 19 H 5.451690 3.854081 3.299785 5.724029 4.127477 20 H 5.451690 3.299785 3.854081 5.724030 3.315461 21 H 3.941908 2.181871 3.490641 4.099031 2.479638 22 H 2.878690 2.759559 3.357554 2.349545 3.741636 23 H 4.363993 3.963982 3.476141 3.953062 4.912749 6 7 8 9 10 6 H 0.000000 7 H 3.708392 0.000000 8 O 2.038777 2.052573 0.000000 9 O 3.094903 2.052573 2.289532 0.000000 10 C 3.973516 4.363141 3.503217 2.951752 0.000000 11 C 3.479511 4.363141 2.951752 3.503217 1.554768 12 C 2.175603 4.357059 2.499424 3.490009 2.538556 13 C 2.736817 5.469899 3.758325 4.146336 2.872290 14 C 3.265348 5.469899 4.146336 3.758325 2.483396 15 C 3.296947 4.357059 3.490009 2.499424 1.554118 16 H 4.912749 5.414070 4.578101 3.951012 1.094435 17 H 3.741636 3.840439 2.615317 3.497178 2.204246 18 H 2.479638 4.818717 2.807838 4.338647 3.499516 19 H 3.315461 6.416129 4.586152 5.184214 3.875175 20 H 4.127477 6.416129 5.184214 4.586152 3.323994 21 H 4.178980 4.818717 4.338647 2.807838 2.194898 22 H 4.424383 3.840439 3.497178 2.615317 1.094634 23 H 4.313129 5.414070 3.951012 4.578101 2.197688 11 12 13 14 15 11 C 0.000000 12 C 1.554118 0.000000 13 C 2.483396 1.514885 0.000000 14 C 2.872290 2.401317 1.339617 0.000000 15 C 2.538556 2.591375 2.401317 1.514885 0.000000 16 H 2.197688 3.282389 3.279366 2.761305 2.172659 17 H 1.094634 2.172803 3.432900 3.865066 3.289694 18 H 2.194898 1.093940 2.184327 3.342495 3.684954 19 H 3.323994 2.281793 1.087011 2.144885 3.438056 20 H 3.875175 3.438056 2.144885 1.087011 2.281793 21 H 3.499516 3.684954 3.342495 2.184327 1.093940 22 H 2.204245 3.289694 3.865066 3.432900 2.172803 23 H 1.094435 2.172659 2.761305 3.279366 3.282390 16 17 18 19 20 16 H 0.000000 17 H 2.931698 0.000000 18 H 4.173242 2.512881 0.000000 19 H 4.134634 4.245053 2.509821 0.000000 20 H 3.336636 4.901959 4.300475 2.552177 0.000000 21 H 2.500734 4.190969 4.778228 4.300475 2.509821 22 H 1.759237 2.354355 4.190969 4.901959 4.245053 23 H 2.336070 1.759237 2.500734 3.336636 4.134634 21 22 23 21 H 0.000000 22 H 2.512881 0.000000 23 H 4.173242 2.931698 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292964 0.000000 0.307668 2 6 0 -0.429437 -0.776859 -0.823576 3 6 0 -0.429437 0.776859 -0.823576 4 1 0 -2.174094 0.000000 1.403897 5 1 0 -0.404063 -1.184045 -1.838882 6 1 0 -0.404063 1.184045 -1.838882 7 1 0 -3.361505 0.000000 0.059472 8 8 0 -1.687072 1.144766 -0.254913 9 8 0 -1.687071 -1.144766 -0.254913 10 6 0 0.705965 -0.777384 1.433650 11 6 0 0.705965 0.777384 1.433650 12 6 0 0.797509 1.295688 -0.028630 13 6 0 2.017682 0.669808 -0.672314 14 6 0 2.017682 -0.669808 -0.672314 15 6 0 0.797509 -1.295688 -0.028630 16 1 0 1.554500 -1.168035 2.003885 17 1 0 -0.201479 1.177177 1.897260 18 1 0 0.821770 2.389114 -0.051777 19 1 0 2.822219 1.276089 -1.080649 20 1 0 2.822219 -1.276088 -1.080650 21 1 0 0.821770 -2.389114 -0.051777 22 1 0 -0.201479 -1.177178 1.897260 23 1 0 1.554500 1.168035 2.003885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116026 1.1797028 1.0812230 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7334593458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001545 0.000000 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876127 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 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 -0.000055501 0.000000006 0.000602028 2 6 -0.000170519 -0.000355959 0.000057524 3 6 -0.000170502 0.000355958 0.000057544 4 1 0.000148151 0.000000001 0.000009713 5 1 0.000002444 -0.000109804 -0.000044382 6 1 0.000002442 0.000109805 -0.000044390 7 1 0.000116742 0.000000000 -0.000267966 8 8 0.000255428 0.000254499 -0.000144735 9 8 0.000255434 -0.000254504 -0.000144741 10 6 -0.000082059 0.000176317 -0.000143043 11 6 -0.000082060 -0.000176315 -0.000143049 12 6 0.000162836 -0.000129858 -0.000058250 13 6 -0.000074461 -0.000010121 0.000004962 14 6 -0.000074464 0.000010122 0.000004967 15 6 0.000162843 0.000129858 -0.000058240 16 1 0.000028313 -0.000072907 0.000014291 17 1 -0.000137276 0.000009835 0.000080627 18 1 -0.000028136 0.000069291 0.000038965 19 1 -0.000061283 -0.000054810 0.000022148 20 1 -0.000061281 0.000054810 0.000022146 21 1 -0.000028134 -0.000069293 0.000038964 22 1 -0.000137273 -0.000009836 0.000080623 23 1 0.000028315 0.000072906 0.000014294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602028 RMS 0.000144206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326602 RMS 0.000089476 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.58D-05 DEPred=-3.15D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6935D-02 Trust test= 8.21D-01 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01283 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04524 0.04931 0.04931 Eigenvalues --- 0.05187 0.05198 0.05740 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08873 0.09505 0.10262 0.10291 Eigenvalues --- 0.11818 0.11998 0.12223 0.14572 0.15987 Eigenvalues --- 0.16330 0.19028 0.21055 0.23969 0.24198 Eigenvalues --- 0.25487 0.25790 0.27744 0.27809 0.28360 Eigenvalues --- 0.30257 0.32557 0.32902 0.32947 0.32947 Eigenvalues --- 0.33054 0.33149 0.33157 0.33285 0.33480 Eigenvalues --- 0.33883 0.35262 0.36100 0.36217 0.36238 Eigenvalues --- 0.38353 0.39338 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84713732D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84280 0.16951 -0.01231 Iteration 1 RMS(Cart)= 0.00206775 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08372 0.00002 -0.00039 0.00056 0.00017 2.08389 R2 2.07300 -0.00005 -0.00037 0.00036 -0.00001 2.07299 R3 2.66853 0.00023 0.00010 0.00034 0.00044 2.66897 R4 2.66853 0.00023 0.00010 0.00034 0.00044 2.66897 R5 2.93610 0.00033 -0.00044 0.00216 0.00172 2.93782 R6 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R7 2.69932 -0.00031 0.00018 -0.00077 -0.00059 2.69873 R8 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R9 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R10 2.69932 -0.00031 0.00018 -0.00077 -0.00059 2.69873 R11 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R12 2.93808 -0.00010 0.00005 -0.00035 -0.00030 2.93779 R13 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.86272 -0.00009 0.00013 -0.00053 -0.00040 2.86232 R20 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R21 2.53151 0.00001 -0.00017 -0.00001 -0.00018 2.53133 R22 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R23 2.86272 -0.00009 0.00013 -0.00053 -0.00040 2.86232 R24 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R25 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 A1 1.90704 0.00022 0.00020 0.00149 0.00170 1.90873 A2 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A3 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A4 1.90477 -0.00016 -0.00036 -0.00084 -0.00119 1.90358 A5 1.90477 -0.00016 -0.00036 -0.00084 -0.00119 1.90358 A6 1.89059 0.00017 0.00051 -0.00057 -0.00007 1.89052 A7 1.95210 0.00000 0.00014 0.00083 0.00097 1.95307 A8 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86917 0.00005 0.00035 -0.00002 0.00032 1.86950 A11 1.90995 0.00006 0.00012 0.00025 0.00037 1.91032 A12 1.98909 -0.00018 -0.00094 -0.00029 -0.00123 1.98787 A13 1.95210 0.00000 0.00014 0.00083 0.00097 1.95307 A14 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86917 0.00005 0.00035 -0.00002 0.00032 1.86950 A17 1.90995 0.00006 0.00012 0.00025 0.00037 1.91032 A18 1.98909 -0.00018 -0.00094 -0.00029 -0.00123 1.98787 A19 1.90453 -0.00019 -0.00059 0.00035 -0.00024 1.90428 A20 1.90453 -0.00019 -0.00059 0.00035 -0.00024 1.90428 A21 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A22 1.93579 -0.00001 0.00023 0.00016 0.00039 1.93618 A23 1.94468 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A24 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A25 1.90237 0.00002 -0.00016 0.00038 0.00022 1.90258 A26 1.86679 0.00000 -0.00012 0.00009 -0.00004 1.86676 A27 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A28 1.94468 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A29 1.93579 -0.00001 0.00023 0.00016 0.00039 1.93618 A30 1.90237 0.00002 -0.00016 0.00038 0.00022 1.90258 A31 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A32 1.86679 0.00000 -0.00012 0.00009 -0.00004 1.86676 A33 1.90078 -0.00012 -0.00023 -0.00088 -0.00112 1.89967 A34 1.85577 0.00003 -0.00005 0.00049 0.00044 1.85621 A35 1.91877 0.00000 0.00006 -0.00015 -0.00010 1.91867 A36 1.88541 0.00005 0.00028 0.00040 0.00067 1.88609 A37 1.93324 0.00000 0.00023 -0.00062 -0.00039 1.93286 A38 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A39 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A40 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A41 2.16247 -0.00002 0.00032 -0.00055 -0.00023 2.16223 A42 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A43 2.16247 -0.00002 0.00032 -0.00055 -0.00023 2.16223 A44 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A45 1.90078 -0.00012 -0.00023 -0.00088 -0.00112 1.89967 A46 1.85577 0.00003 -0.00005 0.00049 0.00044 1.85621 A47 1.91877 0.00000 0.00006 -0.00015 -0.00010 1.91867 A48 1.88541 0.00005 0.00028 0.00040 0.00067 1.88609 A49 1.93324 0.00000 0.00023 -0.00062 -0.00039 1.93286 A50 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 D1 1.78284 -0.00003 -0.00017 -0.00151 -0.00168 1.78116 D2 -2.40323 0.00012 -0.00014 0.00001 -0.00013 -2.40336 D3 -0.33131 -0.00008 -0.00048 -0.00180 -0.00228 -0.33359 D4 -1.78284 0.00003 0.00017 0.00151 0.00168 -1.78116 D5 2.40323 -0.00012 0.00014 -0.00001 0.00013 2.40336 D6 0.33131 0.00008 0.00048 0.00180 0.00228 0.33359 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02044 0.00011 0.00062 0.00015 0.00077 2.02120 D9 -2.12071 -0.00006 -0.00030 -0.00063 -0.00093 -2.12164 D10 -2.02044 -0.00011 -0.00062 -0.00015 -0.00077 -2.02120 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14203 -0.00017 -0.00093 -0.00077 -0.00170 2.14034 D13 2.12071 0.00006 0.00030 0.00063 0.00093 2.12164 D14 -2.14203 0.00017 0.00093 0.00077 0.00170 -2.14034 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19841 -0.00003 -0.00023 -0.00111 -0.00133 -0.19974 D17 -2.27546 -0.00010 -0.00067 -0.00185 -0.00252 -2.27798 D18 1.89285 -0.00010 -0.00048 -0.00197 -0.00245 1.89040 D19 1.05225 0.00005 0.00015 0.00058 0.00073 1.05298 D20 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D21 -3.10987 -0.00003 0.00032 -0.00084 -0.00052 -3.11039 D22 -3.08504 0.00008 0.00046 0.00155 0.00201 -3.08303 D23 1.17043 0.00006 0.00027 0.00127 0.00154 1.17197 D24 -0.96397 0.00000 0.00062 0.00013 0.00076 -0.96321 D25 -0.99299 0.00006 0.00037 0.00151 0.00187 -0.99112 D26 -3.02071 0.00005 0.00018 0.00122 0.00141 -3.01930 D27 1.12807 -0.00001 0.00053 0.00009 0.00062 1.12870 D28 0.19841 0.00003 0.00023 0.00111 0.00133 0.19974 D29 2.27546 0.00010 0.00067 0.00185 0.00252 2.27798 D30 -1.89285 0.00010 0.00048 0.00197 0.00245 -1.89040 D31 -1.05225 -0.00005 -0.00015 -0.00058 -0.00073 -1.05298 D32 0.97546 -0.00003 0.00003 -0.00029 -0.00026 0.97520 D33 3.10987 0.00003 -0.00032 0.00084 0.00052 3.11039 D34 3.08504 -0.00008 -0.00046 -0.00155 -0.00201 3.08303 D35 -1.17043 -0.00006 -0.00027 -0.00127 -0.00154 -1.17197 D36 0.96397 0.00000 -0.00062 -0.00013 -0.00076 0.96321 D37 0.99299 -0.00006 -0.00036 -0.00151 -0.00187 0.99112 D38 3.02071 -0.00005 -0.00018 -0.00122 -0.00141 3.01930 D39 -1.12807 0.00001 -0.00053 -0.00009 -0.00062 -1.12870 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10576 D42 -2.09998 0.00004 -0.00035 0.00045 0.00011 -2.09987 D43 2.09998 -0.00004 0.00035 -0.00045 -0.00011 2.09987 D44 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10576 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D49 -1.05163 -0.00008 -0.00007 -0.00087 -0.00094 -1.05257 D50 0.95699 -0.00008 -0.00010 -0.00054 -0.00064 0.95634 D51 3.11933 0.00000 -0.00013 0.00027 0.00015 3.11948 D52 3.11130 -0.00006 -0.00043 -0.00083 -0.00127 3.11004 D53 -1.16327 -0.00006 -0.00047 -0.00050 -0.00097 -1.16424 D54 0.99908 0.00001 -0.00050 0.00031 -0.00018 0.99890 D55 1.07956 -0.00006 -0.00030 -0.00086 -0.00116 1.07840 D56 3.08817 -0.00005 -0.00033 -0.00053 -0.00087 3.08731 D57 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03274 D58 1.05163 0.00008 0.00007 0.00087 0.00094 1.05257 D59 -0.95699 0.00008 0.00010 0.00054 0.00064 -0.95634 D60 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D61 -1.07956 0.00006 0.00030 0.00086 0.00116 -1.07840 D62 -3.08817 0.00005 0.00033 0.00053 0.00087 -3.08731 D63 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03274 D64 -3.11130 0.00006 0.00043 0.00083 0.00127 -3.11004 D65 1.16327 0.00006 0.00047 0.00050 0.00097 1.16424 D66 -0.99908 -0.00001 0.00050 -0.00031 0.00018 -0.99890 D67 -1.02909 0.00001 0.00005 0.00001 0.00005 -1.02904 D68 2.12789 0.00003 0.00028 -0.00051 -0.00023 2.12766 D69 1.00893 -0.00009 -0.00011 -0.00057 -0.00068 1.00825 D70 -2.11728 -0.00006 0.00012 -0.00108 -0.00097 -2.11825 D71 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D72 0.02445 -0.00001 0.00041 -0.00109 -0.00067 0.02378 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12582 0.00003 0.00024 -0.00054 -0.00029 -3.12612 D75 3.12582 -0.00003 -0.00024 0.00054 0.00029 3.12612 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.02909 -0.00001 -0.00005 -0.00001 -0.00005 1.02904 D78 -1.00893 0.00009 0.00011 0.00057 0.00068 -1.00825 D79 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D80 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D81 2.11728 0.00006 -0.00012 0.00108 0.00097 2.11825 D82 -0.02445 0.00001 -0.00041 0.00109 0.00067 -0.02378 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012575 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.911602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296124 0.000000 0.306760 2 6 0 -0.432858 -0.777314 -0.824061 3 6 0 -0.432858 0.777314 -0.824061 4 1 0 -2.176572 0.000000 1.403005 5 1 0 -0.405732 -1.185544 -1.839074 6 1 0 -0.405732 1.185544 -1.839074 7 1 0 -3.364389 0.000000 0.057408 8 8 0 -1.690820 1.144927 -0.256712 9 8 0 -1.690820 -1.144927 -0.256713 10 6 0 0.694384 -0.777305 1.435942 11 6 0 0.694384 0.777305 1.435943 12 6 0 0.791965 1.295713 -0.025850 13 6 0 2.013904 0.669761 -0.665604 14 6 0 2.013904 -0.669761 -0.665604 15 6 0 0.791965 -1.295713 -0.025850 16 1 0 1.540559 -1.168390 2.009549 17 1 0 -0.215231 1.176844 1.896059 18 1 0 0.816145 2.389285 -0.048394 19 1 0 2.819622 1.275758 -1.071681 20 1 0 2.819622 -1.275757 -1.071681 21 1 0 0.816145 -2.389285 -0.048395 22 1 0 -0.215231 -1.176844 1.896059 23 1 0 1.540558 1.168390 2.009549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314030 0.000000 3 C 2.314030 1.554629 0.000000 4 H 1.102745 2.933356 2.933356 0.000000 5 H 3.095755 1.094367 2.209932 3.879751 0.000000 6 H 3.095755 2.209932 1.094367 3.879751 2.371088 7 H 1.096980 3.158335 3.158335 1.794865 3.708883 8 O 1.412357 2.366297 1.428108 2.073999 3.096193 9 O 1.412357 1.428108 2.366298 2.073999 2.038865 10 C 3.289741 2.525527 2.965659 2.974504 3.478886 11 C 3.289741 2.965659 2.525527 2.974504 3.973508 12 C 3.365382 2.536685 1.551151 3.540157 3.298317 13 C 4.468827 2.847065 2.454245 4.720997 3.267082 14 C 4.468827 2.454245 2.847065 4.720997 2.738193 15 C 3.365382 1.551151 2.536685 3.540157 2.175867 16 H 4.357151 3.475148 3.963519 3.943360 4.312800 17 H 2.870706 3.356360 2.757905 2.339855 4.423617 18 H 3.939675 3.491277 2.181769 4.095314 4.180780 19 H 5.449635 3.854224 3.299755 5.719579 4.129141 20 H 5.449635 3.299755 3.854224 5.719579 3.316615 21 H 3.939675 2.181769 3.491277 4.095314 2.479619 22 H 2.870706 2.757905 3.356360 2.339855 3.739998 23 H 4.357151 3.963519 3.475148 3.943360 4.913344 6 7 8 9 10 6 H 0.000000 7 H 3.708883 0.000000 8 O 2.038865 2.051917 0.000000 9 O 3.096193 2.051917 2.289853 0.000000 10 C 3.973508 4.356397 3.499893 2.947783 0.000000 11 C 3.478886 4.356397 2.947783 3.499893 1.554611 12 C 2.175867 4.354432 2.498050 3.489160 2.538457 13 C 2.738193 5.467848 3.757387 4.145511 2.872566 14 C 3.267082 5.467848 4.145511 3.757387 2.483787 15 C 3.298317 4.354432 3.489160 2.498050 1.554061 16 H 4.913344 5.406893 4.574842 3.946935 1.094524 17 H 3.739998 3.831814 2.610136 3.493195 2.204043 18 H 2.479619 4.816299 2.806545 4.338078 3.499340 19 H 3.316615 6.414389 4.585344 5.183433 3.875549 20 H 4.129141 6.414389 5.183433 4.585344 3.324646 21 H 4.180780 4.816299 4.338078 2.806545 2.194667 22 H 4.423617 3.831814 3.493195 2.610135 1.094869 23 H 4.312800 5.406893 3.946935 4.574842 2.197900 11 12 13 14 15 11 C 0.000000 12 C 1.554061 0.000000 13 C 2.483787 1.514674 0.000000 14 C 2.872566 2.401147 1.339522 0.000000 15 C 2.538457 2.591425 2.401147 1.514674 0.000000 16 H 2.197900 3.282536 3.280137 2.762088 2.172430 17 H 1.094869 2.173087 3.433409 3.865374 3.289638 18 H 2.194667 1.094072 2.184568 3.342654 3.685146 19 H 3.324646 2.281568 1.086882 2.144556 3.437676 20 H 3.875549 3.437676 2.144556 1.086882 2.281568 21 H 3.499340 3.685146 3.342654 2.184568 1.094072 22 H 2.204043 3.289638 3.865374 3.433409 2.173087 23 H 1.094524 2.172430 2.762088 3.280137 3.282536 16 17 18 19 20 16 H 0.000000 17 H 2.931859 0.000000 18 H 4.173363 2.512897 0.000000 19 H 4.135679 4.245892 2.510175 0.000000 20 H 3.337890 4.902354 4.300416 2.551515 0.000000 21 H 2.500098 4.190694 4.778570 4.300416 2.510175 22 H 1.759474 2.353688 4.190694 4.902354 4.245892 23 H 2.336780 1.759474 2.500098 3.337890 4.135679 21 22 23 21 H 0.000000 22 H 2.512897 0.000000 23 H 4.173363 2.931859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290264 0.000000 0.307813 2 6 0 -0.428311 -0.777314 -0.825169 3 6 0 -0.428311 0.777314 -0.825169 4 1 0 -2.169439 0.000000 1.403919 5 1 0 -0.402364 -1.185544 -1.840213 6 1 0 -0.402364 1.185544 -1.840213 7 1 0 -3.358817 0.000000 0.059702 8 8 0 -1.685614 1.144927 -0.256361 9 8 0 -1.685614 -1.144927 -0.256361 10 6 0 0.701553 -0.777305 1.433524 11 6 0 0.701553 0.777305 1.433524 12 6 0 0.797437 1.295713 -0.028381 13 6 0 2.018633 0.669761 -0.669553 14 6 0 2.018633 -0.669761 -0.669553 15 6 0 0.797437 -1.295713 -0.028381 16 1 0 1.548393 -1.168390 2.006148 17 1 0 -0.207527 1.176844 1.894696 18 1 0 0.821590 2.389285 -0.050953 19 1 0 2.823879 1.275758 -1.076565 20 1 0 2.823879 -1.275757 -1.076565 21 1 0 0.821591 -2.389285 -0.050953 22 1 0 -0.207527 -1.176844 1.894696 23 1 0 1.548393 1.168390 2.006148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114991 1.1809820 1.0821742 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8644506529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000593 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879995 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 -0.000222619 -0.000000004 0.000204801 2 6 -0.000055617 -0.000089452 -0.000018695 3 6 -0.000055608 0.000089453 -0.000018692 4 1 0.000058543 0.000000001 -0.000114329 5 1 -0.000019008 0.000013590 0.000026827 6 1 -0.000019009 -0.000013591 0.000026828 7 1 0.000092981 0.000000001 -0.000026615 8 8 0.000074755 0.000087654 -0.000082766 9 8 0.000074756 -0.000087651 -0.000082767 10 6 0.000002669 0.000059778 0.000022584 11 6 0.000002668 -0.000059777 0.000022586 12 6 0.000071328 -0.000032564 -0.000028030 13 6 -0.000070038 0.000047062 0.000038453 14 6 -0.000070040 -0.000047063 0.000038455 15 6 0.000071332 0.000032564 -0.000028028 16 1 -0.000010279 -0.000010880 0.000020043 17 1 0.000042533 0.000008587 -0.000009899 18 1 -0.000000295 -0.000013148 0.000004069 19 1 -0.000000503 0.000008201 -0.000004518 20 1 -0.000000503 -0.000008201 -0.000004519 21 1 -0.000000295 0.000013148 0.000004069 22 1 0.000042532 -0.000008588 -0.000009899 23 1 -0.000010280 0.000010880 0.000020042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222619 RMS 0.000057488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108095 RMS 0.000024600 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.87D-06 DEPred=-3.91D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2806D-02 Trust test= 9.89D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01262 0.01610 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05182 0.05196 0.05829 0.06551 0.06911 Eigenvalues --- 0.07444 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08775 0.08856 0.09289 0.10261 0.10341 Eigenvalues --- 0.11814 0.11995 0.12223 0.14569 0.15988 Eigenvalues --- 0.16321 0.19028 0.20695 0.23346 0.24195 Eigenvalues --- 0.25471 0.25789 0.27740 0.27809 0.28823 Eigenvalues --- 0.29794 0.32392 0.32902 0.32937 0.32947 Eigenvalues --- 0.33155 0.33157 0.33285 0.33357 0.33854 Eigenvalues --- 0.34706 0.35308 0.36097 0.36217 0.36683 Eigenvalues --- 0.37077 0.39334 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.97005522D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01625 -0.01652 -0.00737 0.00764 Iteration 1 RMS(Cart)= 0.00021146 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 -0.00005 -0.00026 -0.00032 2.08357 R2 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R3 2.66897 0.00009 0.00012 0.00018 0.00031 2.66928 R4 2.66897 0.00009 0.00012 0.00018 0.00031 2.66928 R5 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R6 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R7 2.69873 -0.00005 0.00010 -0.00028 -0.00018 2.69856 R8 2.93125 0.00004 0.00000 0.00016 0.00016 2.93141 R9 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R10 2.69873 -0.00005 0.00010 -0.00028 -0.00018 2.69856 R11 2.93125 0.00004 0.00000 0.00016 0.00016 2.93141 R12 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R13 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R20 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R21 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R22 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R23 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R24 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R25 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 A1 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A2 1.92852 -0.00002 -0.00004 -0.00018 -0.00022 1.92830 A3 1.92852 -0.00002 -0.00004 -0.00018 -0.00022 1.92830 A4 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A5 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A6 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A7 1.95307 0.00000 0.00007 -0.00006 0.00001 1.95307 A8 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A9 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A10 1.86950 -0.00002 -0.00009 -0.00007 -0.00016 1.86933 A11 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A12 1.98787 0.00001 0.00001 0.00010 0.00011 1.98797 A13 1.95307 0.00000 0.00007 -0.00006 0.00001 1.95307 A14 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A15 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A16 1.86950 -0.00002 -0.00009 -0.00007 -0.00016 1.86933 A17 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A18 1.98787 0.00001 0.00001 0.00010 0.00011 1.98797 A19 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A20 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.93618 0.00000 0.00002 0.00006 0.00008 1.93627 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A25 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A26 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A27 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A28 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A29 1.93618 0.00000 0.00002 0.00006 0.00008 1.93627 A30 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A31 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A32 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A33 1.89967 0.00004 -0.00001 0.00024 0.00023 1.89990 A34 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A35 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A36 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A37 1.93286 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A38 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A39 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A40 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A41 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A42 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A43 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A44 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A45 1.89967 0.00004 -0.00001 0.00024 0.00023 1.89990 A46 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A47 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A48 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A49 1.93286 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A50 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 D1 1.78116 -0.00004 -0.00005 -0.00078 -0.00082 1.78033 D2 -2.40336 0.00002 0.00021 -0.00036 -0.00015 -2.40351 D3 -0.33359 0.00000 0.00006 -0.00046 -0.00041 -0.33400 D4 -1.78116 0.00004 0.00005 0.00078 0.00082 -1.78033 D5 2.40336 -0.00002 -0.00021 0.00036 0.00015 2.40351 D6 0.33359 0.00000 -0.00006 0.00046 0.00041 0.33400 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02120 -0.00001 -0.00007 -0.00010 -0.00017 2.02104 D9 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12172 D10 -2.02120 0.00001 0.00007 0.00010 0.00017 -2.02104 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14034 0.00001 0.00001 0.00008 0.00009 2.14043 D13 2.12164 0.00000 0.00006 0.00002 0.00007 2.12172 D14 -2.14034 -0.00001 -0.00001 -0.00008 -0.00009 -2.14043 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19974 0.00000 0.00003 -0.00027 -0.00024 -0.19998 D17 -2.27798 0.00000 -0.00001 -0.00018 -0.00019 -2.27817 D18 1.89040 -0.00001 0.00002 -0.00032 -0.00029 1.89011 D19 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D20 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D21 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D22 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D23 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D24 -0.96321 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D25 -0.99112 -0.00002 0.00001 -0.00011 -0.00010 -0.99122 D26 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D27 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D28 0.19974 0.00000 -0.00003 0.00027 0.00024 0.19998 D29 2.27798 0.00000 0.00001 0.00018 0.00019 2.27817 D30 -1.89040 0.00001 -0.00002 0.00032 0.00029 -1.89011 D31 -1.05298 0.00001 -0.00002 0.00008 0.00006 -1.05292 D32 0.97520 0.00000 0.00000 0.00011 0.00011 0.97531 D33 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D34 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D35 -1.17197 0.00001 -0.00009 0.00019 0.00010 -1.17187 D36 0.96321 0.00000 -0.00009 0.00013 0.00004 0.96326 D37 0.99112 0.00002 -0.00001 0.00011 0.00010 0.99122 D38 3.01930 0.00002 0.00002 0.00014 0.00016 3.01946 D39 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D42 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D43 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D44 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D49 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D50 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D51 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D52 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D53 -1.16424 0.00000 0.00003 -0.00016 -0.00014 -1.16437 D54 0.99890 -0.00001 0.00000 -0.00021 -0.00021 0.99869 D55 1.07840 0.00001 0.00002 0.00007 0.00009 1.07849 D56 3.08731 0.00001 0.00007 0.00005 0.00012 3.08743 D57 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D58 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D59 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D60 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D61 -1.07840 -0.00001 -0.00002 -0.00007 -0.00009 -1.07849 D62 -3.08731 -0.00001 -0.00007 -0.00005 -0.00012 -3.08743 D63 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D64 -3.11004 0.00001 0.00002 0.00014 0.00016 -3.10987 D65 1.16424 0.00000 -0.00003 0.00016 0.00014 1.16437 D66 -0.99890 0.00001 0.00000 0.00021 0.00021 -0.99869 D67 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02923 D68 2.12766 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D69 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D70 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D71 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D72 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12612 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D75 3.12612 0.00000 0.00005 0.00008 0.00012 3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.02904 0.00002 0.00000 0.00020 0.00019 1.02923 D78 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D79 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D80 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D81 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D82 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-2.290821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = -0.0001 ! ! R8 R(2,15) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = -0.0001 ! ! R11 R(3,12) 1.5512 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5546 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5541 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0945 -DE/DX = 0.0 ! ! R15 R(10,22) 1.0949 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5541 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0949 -DE/DX = 0.0 ! ! R18 R(11,23) 1.0945 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5147 -DE/DX = -0.0001 ! ! R20 R(12,18) 1.0941 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3395 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0869 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5147 -DE/DX = -0.0001 ! ! R24 R(14,20) 1.0869 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3625 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 110.4961 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4961 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0669 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0669 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.3189 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9025 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9166 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.5241 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1142 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.4534 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.8964 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9025 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9166 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.524 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1142 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.4534 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.8964 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1075 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1075 -DE/DX = 0.0 ! ! A21 A(11,10,15) 109.4864 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.9351 -DE/DX = 0.0 ! ! A23 A(11,10,22) 111.4026 -DE/DX = 0.0 ! ! A24 A(15,10,16) 108.9788 -DE/DX = 0.0 ! ! A25 A(15,10,22) 109.01 -DE/DX = 0.0 ! ! A26 A(16,10,22) 106.9574 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.4864 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.4026 -DE/DX = 0.0 ! ! A29 A(10,11,23) 110.9351 -DE/DX = 0.0 ! ! A30 A(12,11,17) 109.01 -DE/DX = 0.0 ! ! A31 A(12,11,23) 108.9788 -DE/DX = 0.0 ! ! A32 A(17,11,23) 106.9574 -DE/DX = 0.0 ! ! A33 A(3,12,11) 108.8429 -DE/DX = 0.0 ! ! A34 A(3,12,13) 106.353 -DE/DX = 0.0 ! ! A35 A(3,12,18) 109.9316 -DE/DX = 0.0 ! ! A36 A(11,12,13) 108.0649 -DE/DX = 0.0 ! ! A37 A(11,12,18) 110.7444 -DE/DX = 0.0 ! ! A38 A(13,12,18) 112.7392 -DE/DX = 0.0 ! ! A39 A(12,13,14) 114.4097 -DE/DX = 0.0 ! ! A40 A(12,13,19) 121.6973 -DE/DX = 0.0 ! ! A41 A(14,13,19) 123.8869 -DE/DX = 0.0 ! ! A42 A(13,14,15) 114.4097 -DE/DX = 0.0 ! ! A43 A(13,14,20) 123.8869 -DE/DX = 0.0 ! ! A44 A(15,14,20) 121.6973 -DE/DX = 0.0 ! ! A45 A(2,15,10) 108.8429 -DE/DX = 0.0 ! ! A46 A(2,15,14) 106.353 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.9316 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.0649 -DE/DX = 0.0 ! ! A49 A(10,15,21) 110.7444 -DE/DX = 0.0 ! ! A50 A(14,15,21) 112.7392 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.0528 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.7024 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.1136 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.0528 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.7024 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.1136 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.8065 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.5612 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.8065 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.6323 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.5612 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.6323 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.4442 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5187 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 108.3121 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 60.3313 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -55.8749 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) -178.2121 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -176.6447 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 67.1491 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -55.1881 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -56.787 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -172.9932 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 64.6696 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4442 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5187 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.3121 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -60.3313 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 55.8749 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) 178.2121 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 176.6447 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -67.1491 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 55.1881 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 56.787 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 172.9932 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -64.6696 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 120.6511 -DE/DX = 0.0 ! ! D42 D(15,10,11,23) -120.3135 -DE/DX = 0.0 ! ! D43 D(16,10,11,12) 120.3135 -DE/DX = 0.0 ! ! D44 D(16,10,11,17) -119.0354 -DE/DX = 0.0 ! ! D45 D(16,10,11,23) 0.0 -DE/DX = 0.0 ! ! D46 D(22,10,11,12) -120.6511 -DE/DX = 0.0 ! ! D47 D(22,10,11,17) 0.0 -DE/DX = 0.0 ! ! D48 D(22,10,11,23) 119.0354 -DE/DX = 0.0 ! ! D49 D(11,10,15,2) -60.3079 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) 54.7943 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) 178.7329 -DE/DX = 0.0 ! ! D52 D(16,10,15,2) 178.1919 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) -66.7059 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 57.2327 -DE/DX = 0.0 ! ! D55 D(22,10,15,2) 61.7875 -DE/DX = 0.0 ! ! D56 D(22,10,15,14) 176.8897 -DE/DX = 0.0 ! ! D57 D(22,10,15,21) -59.1717 -DE/DX = 0.0 ! ! D58 D(10,11,12,3) 60.3079 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -54.7943 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) -178.7329 -DE/DX = 0.0 ! ! D61 D(17,11,12,3) -61.7875 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) -176.8897 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 59.1717 -DE/DX = 0.0 ! ! D64 D(23,11,12,3) -178.1919 -DE/DX = 0.0 ! ! D65 D(23,11,12,13) 66.7059 -DE/DX = 0.0 ! ! D66 D(23,11,12,18) -57.2327 -DE/DX = 0.0 ! ! D67 D(3,12,13,14) -58.9595 -DE/DX = 0.0 ! ! D68 D(3,12,13,19) 121.9057 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 57.7682 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) -121.3666 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) -179.5027 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) 1.3625 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) -179.1132 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 179.1132 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D77 D(13,14,15,2) 58.9595 -DE/DX = 0.0 ! ! D78 D(13,14,15,10) -57.7682 -DE/DX = 0.0 ! ! D79 D(13,14,15,21) 179.5027 -DE/DX = 0.0 ! ! D80 D(20,14,15,2) -121.9057 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) 121.3666 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) -1.3625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296124 0.000000 0.306760 2 6 0 -0.432858 -0.777314 -0.824061 3 6 0 -0.432858 0.777314 -0.824061 4 1 0 -2.176572 0.000000 1.403005 5 1 0 -0.405732 -1.185544 -1.839074 6 1 0 -0.405732 1.185544 -1.839074 7 1 0 -3.364389 0.000000 0.057408 8 8 0 -1.690820 1.144927 -0.256712 9 8 0 -1.690820 -1.144927 -0.256713 10 6 0 0.694384 -0.777305 1.435942 11 6 0 0.694384 0.777305 1.435943 12 6 0 0.791965 1.295713 -0.025850 13 6 0 2.013904 0.669761 -0.665604 14 6 0 2.013904 -0.669761 -0.665604 15 6 0 0.791965 -1.295713 -0.025850 16 1 0 1.540559 -1.168390 2.009549 17 1 0 -0.215231 1.176844 1.896059 18 1 0 0.816145 2.389285 -0.048394 19 1 0 2.819622 1.275758 -1.071681 20 1 0 2.819622 -1.275757 -1.071681 21 1 0 0.816145 -2.389285 -0.048395 22 1 0 -0.215231 -1.176844 1.896059 23 1 0 1.540558 1.168390 2.009549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314030 0.000000 3 C 2.314030 1.554629 0.000000 4 H 1.102745 2.933356 2.933356 0.000000 5 H 3.095755 1.094367 2.209932 3.879751 0.000000 6 H 3.095755 2.209932 1.094367 3.879751 2.371088 7 H 1.096980 3.158335 3.158335 1.794865 3.708883 8 O 1.412357 2.366297 1.428108 2.073999 3.096193 9 O 1.412357 1.428108 2.366298 2.073999 2.038865 10 C 3.289741 2.525527 2.965659 2.974504 3.478886 11 C 3.289741 2.965659 2.525527 2.974504 3.973508 12 C 3.365382 2.536685 1.551151 3.540157 3.298317 13 C 4.468827 2.847065 2.454245 4.720997 3.267082 14 C 4.468827 2.454245 2.847065 4.720997 2.738193 15 C 3.365382 1.551151 2.536685 3.540157 2.175867 16 H 4.357151 3.475148 3.963519 3.943360 4.312800 17 H 2.870706 3.356360 2.757905 2.339855 4.423617 18 H 3.939675 3.491277 2.181769 4.095314 4.180780 19 H 5.449635 3.854224 3.299755 5.719579 4.129141 20 H 5.449635 3.299755 3.854224 5.719579 3.316615 21 H 3.939675 2.181769 3.491277 4.095314 2.479619 22 H 2.870706 2.757905 3.356360 2.339855 3.739998 23 H 4.357151 3.963519 3.475148 3.943360 4.913344 6 7 8 9 10 6 H 0.000000 7 H 3.708883 0.000000 8 O 2.038865 2.051917 0.000000 9 O 3.096193 2.051917 2.289853 0.000000 10 C 3.973508 4.356397 3.499893 2.947783 0.000000 11 C 3.478886 4.356397 2.947783 3.499893 1.554611 12 C 2.175867 4.354432 2.498050 3.489160 2.538457 13 C 2.738193 5.467848 3.757387 4.145511 2.872566 14 C 3.267082 5.467848 4.145511 3.757387 2.483787 15 C 3.298317 4.354432 3.489160 2.498050 1.554061 16 H 4.913344 5.406893 4.574842 3.946935 1.094524 17 H 3.739998 3.831814 2.610136 3.493195 2.204043 18 H 2.479619 4.816299 2.806545 4.338078 3.499340 19 H 3.316615 6.414389 4.585344 5.183433 3.875549 20 H 4.129141 6.414389 5.183433 4.585344 3.324646 21 H 4.180780 4.816299 4.338078 2.806545 2.194667 22 H 4.423617 3.831814 3.493195 2.610135 1.094869 23 H 4.312800 5.406893 3.946935 4.574842 2.197900 11 12 13 14 15 11 C 0.000000 12 C 1.554061 0.000000 13 C 2.483787 1.514674 0.000000 14 C 2.872566 2.401147 1.339522 0.000000 15 C 2.538457 2.591425 2.401147 1.514674 0.000000 16 H 2.197900 3.282536 3.280137 2.762088 2.172430 17 H 1.094869 2.173087 3.433409 3.865374 3.289638 18 H 2.194667 1.094072 2.184568 3.342654 3.685146 19 H 3.324646 2.281568 1.086882 2.144556 3.437676 20 H 3.875549 3.437676 2.144556 1.086882 2.281568 21 H 3.499340 3.685146 3.342654 2.184568 1.094072 22 H 2.204043 3.289638 3.865374 3.433409 2.173087 23 H 1.094524 2.172430 2.762088 3.280137 3.282536 16 17 18 19 20 16 H 0.000000 17 H 2.931859 0.000000 18 H 4.173363 2.512897 0.000000 19 H 4.135679 4.245892 2.510175 0.000000 20 H 3.337890 4.902354 4.300416 2.551515 0.000000 21 H 2.500098 4.190694 4.778570 4.300416 2.510175 22 H 1.759474 2.353688 4.190694 4.902354 4.245892 23 H 2.336780 1.759474 2.500098 3.337890 4.135679 21 22 23 21 H 0.000000 22 H 2.512897 0.000000 23 H 4.173363 2.931859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290264 0.000000 0.307813 2 6 0 -0.428311 -0.777314 -0.825169 3 6 0 -0.428311 0.777314 -0.825169 4 1 0 -2.169439 0.000000 1.403919 5 1 0 -0.402364 -1.185544 -1.840213 6 1 0 -0.402364 1.185544 -1.840213 7 1 0 -3.358817 0.000000 0.059702 8 8 0 -1.685614 1.144927 -0.256361 9 8 0 -1.685614 -1.144927 -0.256361 10 6 0 0.701553 -0.777305 1.433524 11 6 0 0.701553 0.777305 1.433524 12 6 0 0.797437 1.295713 -0.028381 13 6 0 2.018633 0.669761 -0.669553 14 6 0 2.018633 -0.669761 -0.669553 15 6 0 0.797437 -1.295713 -0.028381 16 1 0 1.548393 -1.168390 2.006148 17 1 0 -0.207527 1.176844 1.894696 18 1 0 0.821590 2.389285 -0.050953 19 1 0 2.823879 1.275758 -1.076565 20 1 0 2.823879 -1.275757 -1.076565 21 1 0 0.821591 -2.389285 -0.050953 22 1 0 -0.207527 -1.176844 1.894696 23 1 0 1.548393 1.168390 2.006148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114991 1.1809820 1.0821742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22024 0.22366 0.22762 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 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0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00003 183 2S 0.00000 -0.00005 0.00000 0.00002 0.00045 184 21 H 1S 0.00001 0.00000 0.00001 -0.00001 -0.00044 185 2S 0.00000 0.00000 0.00000 -0.00037 -0.00157 186 22 H 1S 0.00000 0.00006 0.00000 -0.00050 -0.00735 187 2S 0.00000 0.00027 -0.00002 -0.00744 -0.02040 188 23 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00165 189 2S 0.00000 0.00000 -0.00001 -0.00165 -0.00732 176 177 178 179 180 176 17 H 1S 0.21466 177 2S 0.10880 0.15501 178 18 H 1S -0.00001 -0.00033 0.21819 179 2S -0.00028 -0.00059 0.11516 0.16159 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00074 0.21538 181 2S 0.00000 -0.00018 -0.00087 -0.00427 0.11173 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00013 -0.00081 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 186 22 H 1S -0.00003 -0.00143 0.00000 0.00000 0.00000 187 2S -0.00143 -0.00710 0.00000 -0.00013 0.00000 188 23 H 1S -0.00050 -0.00744 -0.00001 -0.00037 0.00000 189 2S -0.00735 -0.02040 -0.00044 -0.00157 0.00003 181 182 183 184 185 181 2S 0.15412 182 20 H 1S -0.00081 0.21538 183 2S -0.00496 0.11173 0.15412 184 21 H 1S 0.00000 -0.00001 -0.00087 0.21819 185 2S -0.00013 -0.00074 -0.00427 0.11516 0.16159 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 187 2S 0.00002 0.00000 -0.00018 -0.00033 -0.00059 188 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 189 2S 0.00045 0.00000 0.00000 0.00000 -0.00014 186 187 188 189 186 22 H 1S 0.21466 187 2S 0.10880 0.15501 188 23 H 1S 0.00000 0.00035 0.21534 189 2S 0.00036 0.00345 0.11192 0.15203 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70804 3 2PX 0.72342 4 2PY 0.54088 5 2PZ 0.72451 6 3S 0.44540 7 3PX 0.23826 8 3PY 0.10384 9 3PZ 0.23918 10 4XX 0.01351 11 4YY 0.00486 12 4ZZ 0.01366 13 4XY 0.01898 14 4XZ 0.00674 15 4YZ 0.02047 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60438 19 2PY 0.70706 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13474 23 3PY 0.23681 24 3PZ 0.25908 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00763 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 C 1S 1.99264 32 2S 0.69815 33 2PX 0.60438 34 2PY 0.70706 35 2PZ 0.71233 36 3S 0.48228 37 3PX 0.13474 38 3PY 0.23681 39 3PZ 0.25908 40 4XX 0.00560 41 4YY -0.00070 42 4ZZ 0.00763 43 4XY 0.01050 44 4XZ 0.01486 45 4YZ 0.00797 46 4 H 1S 0.54351 47 2S 0.33701 48 5 H 1S 0.53953 49 2S 0.31924 50 6 H 1S 0.53953 51 2S 0.31924 52 7 H 1S 0.54159 53 2S 0.31469 54 8 O 1S 1.99233 55 2S 0.89296 56 2PX 0.89246 57 2PY 0.95956 58 2PZ 1.06568 59 3S 1.01998 60 3PX 0.48930 61 3PY 0.56353 62 3PZ 0.62281 63 4XX 0.00515 64 4YY -0.00267 65 4ZZ -0.00986 66 4XY 0.00757 67 4XZ 0.00338 68 4YZ 0.00547 69 9 O 1S 1.99233 70 2S 0.89296 71 2PX 0.89246 72 2PY 0.95956 73 2PZ 1.06568 74 3S 1.01998 75 3PX 0.48930 76 3PY 0.56353 77 3PZ 0.62281 78 4XX 0.00515 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72682 87 2PY 0.68418 88 2PZ 0.68604 89 3S 0.59557 90 3PX 0.33935 91 3PY 0.27163 92 3PZ 0.27918 93 4XX 0.00595 94 4YY -0.00232 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00963 98 4YZ 0.00715 99 11 C 1S 1.99223 100 2S 0.68035 101 2PX 0.72682 102 2PY 0.68418 103 2PZ 0.68604 104 3S 0.59557 105 3PX 0.33935 106 3PY 0.27163 107 3PZ 0.27918 108 4XX 0.00595 109 4YY -0.00232 110 4ZZ -0.00199 111 4XY 0.00707 112 4XZ 0.00963 113 4YZ 0.00715 114 12 C 1S 1.99295 115 2S 0.68124 116 2PX 0.68961 117 2PY 0.72281 118 2PZ 0.68573 119 3S 0.59377 120 3PX 0.22731 121 3PY 0.29307 122 3PZ 0.23822 123 4XX -0.00487 124 4YY 0.01098 125 4ZZ -0.00444 126 4XY 0.00600 127 4XZ 0.01053 128 4YZ 0.00589 129 13 C 1S 1.99207 130 2S 0.70481 131 2PX 0.68836 132 2PY 0.76738 133 2PZ 0.60141 134 3S 0.52880 135 3PX 0.24978 136 3PY 0.19742 137 3PZ 0.37926 138 4XX 0.00056 139 4YY 0.00282 140 4ZZ -0.01856 141 4XY 0.01249 142 4XZ 0.00419 143 4YZ 0.00741 144 14 C 1S 1.99207 145 2S 0.70481 146 2PX 0.68836 147 2PY 0.76738 148 2PZ 0.60141 149 3S 0.52880 150 3PX 0.24978 151 3PY 0.19742 152 3PZ 0.37926 153 4XX 0.00056 154 4YY 0.00282 155 4ZZ -0.01856 156 4XY 0.01249 157 4XZ 0.00419 158 4YZ 0.00741 159 15 C 1S 1.99295 160 2S 0.68124 161 2PX 0.68961 162 2PY 0.72281 163 2PZ 0.68573 164 3S 0.59377 165 3PX 0.22731 166 3PY 0.29307 167 3PZ 0.23822 168 4XX -0.00487 169 4YY 0.01098 170 4ZZ -0.00444 171 4XY 0.00600 172 4XZ 0.01053 173 4YZ 0.00589 174 16 H 1S 0.53167 175 2S 0.32674 176 17 H 1S 0.53027 177 2S 0.31902 178 18 H 1S 0.53498 179 2S 0.33522 180 19 H 1S 0.53036 181 2S 0.33891 182 20 H 1S 0.53036 183 2S 0.33891 184 21 H 1S 0.53498 185 2S 0.33522 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641971 -0.057772 -0.057772 0.352786 0.005694 0.005694 2 C -0.057772 4.895967 0.330847 0.002011 0.375350 -0.036495 3 C -0.057772 0.330847 4.895967 0.002011 -0.036495 0.375350 4 H 0.352786 0.002011 0.002011 0.701790 -0.000609 -0.000609 5 H 0.005694 0.375350 -0.036495 -0.000609 0.615003 -0.006017 6 H 0.005694 -0.036495 0.375350 -0.000609 -0.006017 0.615003 7 H 0.373224 0.002831 0.002831 -0.073478 0.000248 0.000248 8 O 0.264208 -0.032040 0.227051 -0.053408 0.002697 -0.042461 9 O 0.264208 0.227051 -0.032040 -0.053408 -0.042461 0.002697 10 C 0.000601 -0.025785 -0.024580 -0.001134 0.006120 0.000110 11 C 0.000601 -0.024580 -0.025785 -0.001134 0.000110 0.006120 12 C 0.001075 -0.048204 0.347111 0.002676 0.003266 -0.063393 13 C -0.000127 -0.017402 -0.033692 -0.000110 0.001583 0.002430 14 C -0.000127 -0.033692 -0.017402 -0.000110 0.002430 0.001583 15 C 0.001075 0.347111 -0.048204 0.002676 -0.063393 0.003266 16 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 17 H -0.000480 0.002526 -0.009893 0.000190 -0.000040 0.000255 18 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 19 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 20 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 21 H -0.000360 -0.036973 0.005517 0.000073 -0.004994 -0.000168 22 H -0.000480 -0.009893 0.002526 0.000190 0.000255 -0.000040 23 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 7 8 9 10 11 12 1 C 0.373224 0.264208 0.264208 0.000601 0.000601 0.001075 2 C 0.002831 -0.032040 0.227051 -0.025785 -0.024580 -0.048204 3 C 0.002831 0.227051 -0.032040 -0.024580 -0.025785 0.347111 4 H -0.073478 -0.053408 -0.053408 -0.001134 -0.001134 0.002676 5 H 0.000248 0.002697 -0.042461 0.006120 0.000110 0.003266 6 H 0.000248 -0.042461 0.002697 0.000110 0.006120 -0.063393 7 H 0.617869 -0.033597 -0.033597 0.000148 0.000148 -0.000426 8 O -0.033597 8.257473 -0.048512 0.000883 -0.001632 -0.045173 9 O -0.033597 -0.048512 8.257473 -0.001632 0.000883 -0.001098 10 C 0.000148 0.000883 -0.001632 5.086299 0.357691 -0.039855 11 C 0.000148 -0.001632 0.000883 0.357691 5.086299 0.345634 12 C -0.000426 -0.045173 -0.001098 -0.039855 0.345634 5.070552 13 C 0.000015 0.002474 0.000846 -0.033367 -0.025715 0.345814 14 C 0.000015 0.000846 0.002474 -0.025715 -0.033367 -0.051473 15 C -0.000426 -0.001098 -0.045173 0.345634 -0.039855 0.009580 16 H -0.000002 -0.000019 0.000158 0.368588 -0.030335 0.001613 17 H 0.000119 0.009461 -0.000389 -0.032809 0.362107 -0.033510 18 H -0.000002 0.000839 -0.000074 0.005162 -0.040577 0.370090 19 H 0.000000 -0.000051 0.000003 -0.000176 0.003483 -0.041981 20 H 0.000000 0.000003 -0.000051 0.003483 -0.000176 0.005506 21 H -0.000002 -0.000074 0.000839 -0.040577 0.005162 -0.000011 22 H 0.000119 -0.000389 0.009461 0.362107 -0.032809 0.001503 23 H -0.000002 0.000158 -0.000019 -0.030335 0.368588 -0.030500 13 14 15 16 17 18 1 C -0.000127 -0.000127 0.001075 0.000015 -0.000480 -0.000360 2 C -0.017402 -0.033692 0.347111 0.004510 0.002526 0.005517 3 C -0.033692 -0.017402 -0.048204 0.000201 -0.009893 -0.036973 4 H -0.000110 -0.000110 0.002676 0.000022 0.000190 0.000073 5 H 0.001583 0.002430 -0.063393 -0.000159 -0.000040 -0.000168 6 H 0.002430 0.001583 0.003266 0.000008 0.000255 -0.004994 7 H 0.000015 0.000015 -0.000426 -0.000002 0.000119 -0.000002 8 O 0.002474 0.000846 -0.001098 -0.000019 0.009461 0.000839 9 O 0.000846 0.002474 -0.045173 0.000158 -0.000389 -0.000074 10 C -0.033367 -0.025715 0.345634 0.368588 -0.032809 0.005162 11 C -0.025715 -0.033367 -0.039855 -0.030335 0.362107 -0.040577 12 C 0.345814 -0.051473 0.009580 0.001613 -0.033510 0.370090 13 C 4.978400 0.654521 -0.051473 0.002125 0.005133 -0.035311 14 C 0.654521 4.978400 0.345814 -0.004798 0.000880 0.006776 15 C -0.051473 0.345814 5.070552 -0.030500 0.001503 -0.000011 16 H 0.002125 -0.004798 -0.030500 0.591210 0.004162 -0.000145 17 H 0.005133 0.000880 0.001503 0.004162 0.587265 -0.001201 18 H -0.035311 0.006776 -0.000011 -0.000145 -0.001201 0.610101 19 H 0.366283 -0.047069 0.005506 -0.000003 -0.000181 -0.005881 20 H -0.047069 0.366283 -0.041981 0.000493 0.000019 -0.000131 21 H 0.006776 -0.035311 0.370090 -0.002393 -0.000134 0.000000 22 H 0.000880 0.005133 -0.033510 -0.035696 -0.009996 -0.000134 23 H -0.004798 0.002125 0.001613 -0.010652 -0.035696 -0.002393 19 20 21 22 23 1 C 0.000001 0.000001 -0.000360 -0.000480 0.000015 2 C 0.000008 0.002220 -0.036973 -0.009893 0.000201 3 C 0.002220 0.000008 0.005517 0.002526 0.004510 4 H 0.000000 0.000000 0.000073 0.000190 0.000022 5 H 0.000010 0.000333 -0.004994 0.000255 0.000008 6 H 0.000333 0.000010 -0.000168 -0.000040 -0.000159 7 H 0.000000 0.000000 -0.000002 0.000119 -0.000002 8 O -0.000051 0.000003 -0.000074 -0.000389 0.000158 9 O 0.000003 -0.000051 0.000839 0.009461 -0.000019 10 C -0.000176 0.003483 -0.040577 0.362107 -0.030335 11 C 0.003483 -0.000176 0.005162 -0.032809 0.368588 12 C -0.041981 0.005506 -0.000011 0.001503 -0.030500 13 C 0.366283 -0.047069 0.006776 0.000880 -0.004798 14 C -0.047069 0.366283 -0.035311 0.005133 0.002125 15 C 0.005506 -0.041981 0.370090 -0.033510 0.001613 16 H -0.000003 0.000493 -0.002393 -0.035696 -0.010652 17 H -0.000181 0.000019 -0.000134 -0.009996 -0.035696 18 H -0.005881 -0.000131 0.000000 -0.000134 -0.002393 19 H 0.592959 -0.006582 -0.000131 0.000019 0.000493 20 H -0.006582 0.592959 -0.005881 -0.000181 -0.000003 21 H -0.000131 -0.005881 0.610101 -0.001201 -0.000145 22 H 0.000019 -0.000181 -0.001201 0.587265 0.004162 23 H 0.000493 -0.000003 -0.000145 0.004162 0.591210 Mulliken charges: 1 1 C 0.206308 2 C 0.126686 3 C 0.126686 4 H 0.119479 5 H 0.141228 6 H 0.141228 7 H 0.143716 8 O -0.507638 9 O -0.507638 10 C -0.280860 11 C -0.280860 12 C -0.148796 13 C -0.118215 14 C -0.118215 15 C -0.148796 16 H 0.141596 17 H 0.150711 18 H 0.129801 19 H 0.130735 20 H 0.130735 21 H 0.129801 22 H 0.150711 23 H 0.141596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469503 2 C 0.267913 3 C 0.267913 8 O -0.507638 9 O -0.507638 10 C 0.011447 11 C 0.011447 12 C -0.018995 13 C 0.012521 14 C 0.012521 15 C -0.018995 Electronic spatial extent (au): = 1323.8374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6803 ZZ= -63.5025 XY= 0.0000 XZ= -2.2503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7993 ZZ= 1.3785 XY= 0.0000 XZ= -2.2503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0225 YYY= 0.0000 ZZZ= -2.8516 XYY= 8.7967 XXY= 0.0000 XXZ= 1.5960 XZZ= -5.9703 YZZ= 0.0000 YYZ= -2.2181 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6931 YYYY= -446.1373 ZZZZ= -383.2163 XXXY= 0.0000 XXXZ= -18.3492 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7477 ZZZY= 0.0000 XXYY= -234.1625 XXZZ= -209.6014 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= -4.0969 ZZXY= 0.0000 N-N= 6.768644506529D+02 E-N=-2.518921098259D+03 KE= 4.960157230622D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025954 2 O -19.151825 29.025934 3 O -10.276275 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082176 2.272899 13 O -0.991852 2.736009 14 O -0.862674 1.369830 15 O -0.752366 1.586254 16 O -0.749562 1.504882 17 O -0.741183 1.507989 18 O -0.641571 1.710401 19 O -0.618470 1.581031 20 O -0.592237 1.505145 21 O -0.587799 1.480928 22 O -0.527940 1.019398 23 O -0.509549 1.090728 24 O -0.497702 1.537368 25 O -0.485261 1.473049 26 O -0.448350 1.147983 27 O -0.437959 1.530554 28 O -0.433311 1.390856 29 O -0.405297 1.380790 30 O -0.405045 1.341063 31 O -0.394955 1.177205 32 O -0.386050 1.201110 33 O -0.376008 1.489384 34 O -0.351925 1.596007 35 O -0.335972 2.232102 36 O -0.323675 1.652881 37 O -0.307108 1.458583 38 O -0.299961 1.564040 39 O -0.262196 2.082008 40 O -0.261263 1.597156 41 O -0.237737 1.751451 42 V 0.012000 1.420132 43 V 0.081307 0.928646 44 V 0.101524 1.057290 45 V 0.109083 0.991351 46 V 0.130886 1.874981 47 V 0.135915 1.155966 48 V 0.140622 1.546352 49 V 0.144993 1.066024 50 V 0.154700 1.194954 51 V 0.171912 1.351372 52 V 0.173280 1.563232 53 V 0.176101 1.276563 54 V 0.202036 1.723222 55 V 0.205303 1.205811 56 V 0.210664 1.601231 57 V 0.220244 1.666710 58 V 0.223655 1.690870 59 V 0.227625 1.186313 60 V 0.239905 1.564313 61 V 0.246750 1.897489 62 V 0.255221 1.660920 63 V 0.280589 1.671464 64 V 0.317087 2.495899 65 V 0.345307 1.893849 66 V 0.398419 2.188118 67 V 0.422385 2.114930 68 V 0.487674 1.683371 69 V 0.500290 1.875052 70 V 0.516244 1.797091 71 V 0.538628 1.935825 72 V 0.552040 2.649869 73 V 0.555046 2.022774 74 V 0.564201 2.301540 75 V 0.595792 2.315335 76 V 0.595976 2.435879 77 V 0.611269 2.342545 78 V 0.622504 2.207544 79 V 0.635244 2.521468 80 V 0.640666 2.283229 81 V 0.667161 2.358634 82 V 0.675206 2.460652 83 V 0.678647 2.701691 84 V 0.710877 2.371472 85 V 0.711423 2.257613 86 V 0.768241 2.206961 87 V 0.784685 2.153891 88 V 0.807884 2.693047 89 V 0.810953 2.249153 90 V 0.825024 2.395189 91 V 0.831577 2.609354 92 V 0.845347 2.784381 93 V 0.848274 2.793020 94 V 0.852548 2.492500 95 V 0.864612 2.688598 96 V 0.867536 2.607172 97 V 0.880277 2.586390 98 V 0.899002 2.533284 99 V 0.916036 2.689571 100 V 0.920732 2.403172 101 V 0.933720 2.518358 102 V 0.940898 2.862118 103 V 0.948589 2.797677 104 V 0.963654 2.540115 105 V 1.026832 2.599925 106 V 1.032049 2.802252 107 V 1.087932 2.312712 108 V 1.106543 2.872606 109 V 1.112249 3.112552 110 V 1.160057 2.386092 111 V 1.174782 2.557259 112 V 1.198241 2.562495 113 V 1.213519 2.288448 114 V 1.256050 2.482535 115 V 1.304682 2.609053 116 V 1.330204 2.550729 117 V 1.373073 2.938862 118 V 1.392204 2.868341 119 V 1.485218 2.626405 120 V 1.488910 2.678653 121 V 1.532437 2.725620 122 V 1.583319 2.743482 123 V 1.609004 2.758702 124 V 1.626619 2.900307 125 V 1.638740 2.834858 126 V 1.671432 2.897506 127 V 1.699201 2.985524 128 V 1.712281 3.009284 129 V 1.743296 2.988688 130 V 1.766137 3.038729 131 V 1.771454 3.106191 132 V 1.781173 3.047472 133 V 1.835458 3.347888 134 V 1.837233 3.057170 135 V 1.871270 3.326201 136 V 1.905987 3.274549 137 V 1.925461 3.387318 138 V 1.932743 3.290465 139 V 1.997070 3.524918 140 V 2.011351 3.877225 141 V 2.014799 3.693308 142 V 2.021790 3.390621 143 V 2.051468 3.637566 144 V 2.056802 3.502548 145 V 2.072633 3.515846 146 V 2.096443 3.527784 147 V 2.124979 3.542186 148 V 2.129598 3.629568 149 V 2.187384 3.452627 150 V 2.210555 3.741684 151 V 2.216149 3.874087 152 V 2.244090 3.805743 153 V 2.263054 3.675064 154 V 2.310610 3.759572 155 V 2.366547 3.767889 156 V 2.373211 3.814502 157 V 2.391237 3.785385 158 V 2.412322 3.733776 159 V 2.441132 4.009343 160 V 2.463017 3.895651 161 V 2.468390 3.929039 162 V 2.488334 3.944713 163 V 2.544567 3.988160 164 V 2.572858 4.036130 165 V 2.623851 4.313187 166 V 2.669986 4.162901 167 V 2.676453 4.200243 168 V 2.695472 4.183641 169 V 2.706655 4.236189 170 V 2.726972 4.238454 171 V 2.777138 4.474599 172 V 2.821715 4.340441 173 V 2.825679 4.374270 174 V 2.868954 4.647978 175 V 2.898675 4.626140 176 V 2.926783 4.663700 177 V 2.990712 4.591537 178 V 3.155938 5.126522 179 V 4.018645 10.853893 180 V 4.174555 10.154305 181 V 4.213964 10.609859 182 V 4.268066 10.215077 183 V 4.274135 10.388629 184 V 4.414564 10.638137 185 V 4.428030 10.558959 186 V 4.560068 10.554844 187 V 4.564670 10.637051 188 V 4.712797 11.132489 189 V 5.031556 12.107925 Total kinetic energy from orbitals= 4.960157230622D+02 1\1\GINC-CX1-1-12-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Nov-20 16\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine pop=full gfprint\\Title Card Required\\0,1\C,-2.2961243162,-0.0000 001421,0.3067597348\C,-0.4328576597,-0.7773142845,-0.8240609899\C,-0.4 328577288,0.7773142901,-0.8240608836\H,-2.1765719773,-0.0000002103,1.4 030047325\H,-0.4057318456,-1.1855437505,-1.8390742389\H,-0.4057319155, 1.185543909,-1.8390740721\H,-3.3643888537,-0.000000189,0.0574082285\O, -1.6908199982,1.1449266373,-0.2567123818\O,-1.6908198907,-1.1449268186 ,-0.2567125066\C,0.694383695,-0.7773054005,1.4359424509\C,0.6943836283 ,0.7773051502,1.4359425706\C,0.7919649888,1.2957127121,-0.0258499428\C ,2.0139041203,0.6697609722,-0.6656042259\C,2.0139041764,-0.6697607825, -0.6656043334\C,0.7919650947,-1.295712724,-0.0258501461\H,1.5405585571 ,-1.1683900435,2.0095488823\H,-0.2152310502,1.1768440334,1.8960592959\ H,0.8161446127,2.3892851559,-0.0483943224\H,2.8196219698,1.2757576355, -1.0716810845\H,2.8196220771,-1.275757319,-1.071681278\H,0.8161448079, -2.3892851625,-0.048394691\H,-0.2152309423,-1.1768444303,1.8960591259\ H,1.5405584499,1.1683897788,2.0095490756\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-500.58488\RMSD=8.122e-09\RMSF=5.749e-05\Dipole=0.5491184,0. ,0.0427914\Quadrupole=0.3167524,-1.3377301,1.0209777,0.0000005,-1.6738 538,-0.0000002\PG=C01 [X(C9H12O2)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 14 minutes 37.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:29:27 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2961243162,-0.0000001421,0.3067597348 C,0,-0.4328576597,-0.7773142845,-0.8240609899 C,0,-0.4328577288,0.7773142901,-0.8240608836 H,0,-2.1765719773,-0.0000002103,1.4030047325 H,0,-0.4057318456,-1.1855437505,-1.8390742389 H,0,-0.4057319155,1.185543909,-1.8390740721 H,0,-3.3643888537,-0.000000189,0.0574082285 O,0,-1.6908199982,1.1449266373,-0.2567123818 O,0,-1.6908198907,-1.1449268186,-0.2567125066 C,0,0.694383695,-0.7773054005,1.4359424509 C,0,0.6943836283,0.7773051502,1.4359425706 C,0,0.7919649888,1.2957127121,-0.0258499428 C,0,2.0139041203,0.6697609722,-0.6656042259 C,0,2.0139041764,-0.6697607825,-0.6656043334 C,0,0.7919650947,-1.295712724,-0.0258501461 H,0,1.5405585571,-1.1683900435,2.0095488823 H,0,-0.2152310502,1.1768440334,1.8960592959 H,0,0.8161446127,2.3892851559,-0.0483943224 H,0,2.8196219698,1.2757576355,-1.0716810845 H,0,2.8196220771,-1.275757319,-1.071681278 H,0,0.8161448079,-2.3892851625,-0.048394691 H,0,-0.2152309423,-1.1768444303,1.8960591259 H,0,1.5405584499,1.1683897788,2.0095490756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5512 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5541 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5541 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5147 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3395 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0869 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5147 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3625 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.4961 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4961 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0669 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0669 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.3189 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9025 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9166 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 109.5241 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1142 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 109.4534 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 113.8964 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9025 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9166 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.524 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1142 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 109.4534 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 113.8964 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1075 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1075 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 110.9351 calculate D2E/DX2 analytically ! ! A23 A(11,10,22) 111.4026 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 108.9788 calculate D2E/DX2 analytically ! ! A25 A(15,10,22) 109.01 calculate D2E/DX2 analytically ! ! A26 A(16,10,22) 106.9574 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 111.4026 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 110.9351 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 109.01 calculate D2E/DX2 analytically ! ! A31 A(12,11,23) 108.9788 calculate D2E/DX2 analytically ! ! A32 A(17,11,23) 106.9574 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 108.8429 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 106.353 calculate D2E/DX2 analytically ! ! A35 A(3,12,18) 109.9316 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 108.0649 calculate D2E/DX2 analytically ! ! A37 A(11,12,18) 110.7444 calculate D2E/DX2 analytically ! ! A38 A(13,12,18) 112.7392 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 114.4097 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 121.6973 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 123.8869 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 114.4097 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 123.8869 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 121.6973 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 108.8429 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 106.353 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 109.9316 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.0649 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 110.7444 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 112.7392 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.0528 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.7024 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.1136 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.0528 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.7024 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.1136 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.8065 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -121.5612 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.8065 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 122.6323 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 121.5612 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -122.6323 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.4442 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5187 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.3121 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 60.3313 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -55.8749 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) -178.2121 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -176.6447 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 67.1491 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -55.1881 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -56.787 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -172.9932 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.6696 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4442 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5187 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.3121 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -60.3313 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 55.8749 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) 178.2121 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 176.6447 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -67.1491 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 55.1881 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 56.787 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 172.9932 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.6696 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 120.6511 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,23) -120.3135 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,12) 120.3135 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,17) -119.0354 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,23) 0.0 calculate D2E/DX2 analytically ! ! D46 D(22,10,11,12) -120.6511 calculate D2E/DX2 analytically ! ! D47 D(22,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D48 D(22,10,11,23) 119.0354 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,2) -60.3079 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) 54.7943 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) 178.7329 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,2) 178.1919 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) -66.7059 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) 57.2327 calculate D2E/DX2 analytically ! ! D55 D(22,10,15,2) 61.7875 calculate D2E/DX2 analytically ! ! D56 D(22,10,15,14) 176.8897 calculate D2E/DX2 analytically ! ! D57 D(22,10,15,21) -59.1717 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,3) 60.3079 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -54.7943 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) -178.7329 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,3) -61.7875 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) -176.8897 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 59.1717 calculate D2E/DX2 analytically ! ! D64 D(23,11,12,3) -178.1919 calculate D2E/DX2 analytically ! ! D65 D(23,11,12,13) 66.7059 calculate D2E/DX2 analytically ! ! D66 D(23,11,12,18) -57.2327 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,14) -58.9595 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,19) 121.9057 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 57.7682 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) -121.3666 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,14) -179.5027 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,19) 1.3625 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) -179.1132 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 179.1132 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,2) 58.9595 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,10) -57.7682 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,21) 179.5027 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,2) -121.9057 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) 121.3666 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) -1.3625 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.296124 0.000000 0.306760 2 6 0 -0.432858 -0.777314 -0.824061 3 6 0 -0.432858 0.777314 -0.824061 4 1 0 -2.176572 0.000000 1.403005 5 1 0 -0.405732 -1.185544 -1.839074 6 1 0 -0.405732 1.185544 -1.839074 7 1 0 -3.364389 0.000000 0.057408 8 8 0 -1.690820 1.144927 -0.256712 9 8 0 -1.690820 -1.144927 -0.256713 10 6 0 0.694384 -0.777305 1.435942 11 6 0 0.694384 0.777305 1.435943 12 6 0 0.791965 1.295713 -0.025850 13 6 0 2.013904 0.669761 -0.665604 14 6 0 2.013904 -0.669761 -0.665604 15 6 0 0.791965 -1.295713 -0.025850 16 1 0 1.540559 -1.168390 2.009549 17 1 0 -0.215231 1.176844 1.896059 18 1 0 0.816145 2.389285 -0.048394 19 1 0 2.819622 1.275758 -1.071681 20 1 0 2.819622 -1.275757 -1.071681 21 1 0 0.816145 -2.389285 -0.048395 22 1 0 -0.215231 -1.176844 1.896059 23 1 0 1.540558 1.168390 2.009549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314030 0.000000 3 C 2.314030 1.554629 0.000000 4 H 1.102745 2.933356 2.933356 0.000000 5 H 3.095755 1.094367 2.209932 3.879751 0.000000 6 H 3.095755 2.209932 1.094367 3.879751 2.371088 7 H 1.096980 3.158335 3.158335 1.794865 3.708883 8 O 1.412357 2.366297 1.428108 2.073999 3.096193 9 O 1.412357 1.428108 2.366298 2.073999 2.038865 10 C 3.289741 2.525527 2.965659 2.974504 3.478886 11 C 3.289741 2.965659 2.525527 2.974504 3.973508 12 C 3.365382 2.536685 1.551151 3.540157 3.298317 13 C 4.468827 2.847065 2.454245 4.720997 3.267082 14 C 4.468827 2.454245 2.847065 4.720997 2.738193 15 C 3.365382 1.551151 2.536685 3.540157 2.175867 16 H 4.357151 3.475148 3.963519 3.943360 4.312800 17 H 2.870706 3.356360 2.757905 2.339855 4.423617 18 H 3.939675 3.491277 2.181769 4.095314 4.180780 19 H 5.449635 3.854224 3.299755 5.719579 4.129141 20 H 5.449635 3.299755 3.854224 5.719579 3.316615 21 H 3.939675 2.181769 3.491277 4.095314 2.479619 22 H 2.870706 2.757905 3.356360 2.339855 3.739998 23 H 4.357151 3.963519 3.475148 3.943360 4.913344 6 7 8 9 10 6 H 0.000000 7 H 3.708883 0.000000 8 O 2.038865 2.051917 0.000000 9 O 3.096193 2.051917 2.289853 0.000000 10 C 3.973508 4.356397 3.499893 2.947783 0.000000 11 C 3.478886 4.356397 2.947783 3.499893 1.554611 12 C 2.175867 4.354432 2.498050 3.489160 2.538457 13 C 2.738193 5.467848 3.757387 4.145511 2.872566 14 C 3.267082 5.467848 4.145511 3.757387 2.483787 15 C 3.298317 4.354432 3.489160 2.498050 1.554061 16 H 4.913344 5.406893 4.574842 3.946935 1.094524 17 H 3.739998 3.831814 2.610136 3.493195 2.204043 18 H 2.479619 4.816299 2.806545 4.338078 3.499340 19 H 3.316615 6.414389 4.585344 5.183433 3.875549 20 H 4.129141 6.414389 5.183433 4.585344 3.324646 21 H 4.180780 4.816299 4.338078 2.806545 2.194667 22 H 4.423617 3.831814 3.493195 2.610135 1.094869 23 H 4.312800 5.406893 3.946935 4.574842 2.197900 11 12 13 14 15 11 C 0.000000 12 C 1.554061 0.000000 13 C 2.483787 1.514674 0.000000 14 C 2.872566 2.401147 1.339522 0.000000 15 C 2.538457 2.591425 2.401147 1.514674 0.000000 16 H 2.197900 3.282536 3.280137 2.762088 2.172430 17 H 1.094869 2.173087 3.433409 3.865374 3.289638 18 H 2.194667 1.094072 2.184568 3.342654 3.685146 19 H 3.324646 2.281568 1.086882 2.144556 3.437676 20 H 3.875549 3.437676 2.144556 1.086882 2.281568 21 H 3.499340 3.685146 3.342654 2.184568 1.094072 22 H 2.204043 3.289638 3.865374 3.433409 2.173087 23 H 1.094524 2.172430 2.762088 3.280137 3.282536 16 17 18 19 20 16 H 0.000000 17 H 2.931859 0.000000 18 H 4.173363 2.512897 0.000000 19 H 4.135679 4.245892 2.510175 0.000000 20 H 3.337890 4.902354 4.300416 2.551515 0.000000 21 H 2.500098 4.190694 4.778570 4.300416 2.510175 22 H 1.759474 2.353688 4.190694 4.902354 4.245892 23 H 2.336780 1.759474 2.500098 3.337890 4.135679 21 22 23 21 H 0.000000 22 H 2.512897 0.000000 23 H 4.173363 2.931859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290264 0.000000 0.307813 2 6 0 -0.428311 -0.777314 -0.825169 3 6 0 -0.428311 0.777314 -0.825169 4 1 0 -2.169439 0.000000 1.403919 5 1 0 -0.402364 -1.185544 -1.840213 6 1 0 -0.402364 1.185544 -1.840213 7 1 0 -3.358817 0.000000 0.059702 8 8 0 -1.685614 1.144927 -0.256361 9 8 0 -1.685614 -1.144927 -0.256361 10 6 0 0.701553 -0.777305 1.433524 11 6 0 0.701553 0.777305 1.433524 12 6 0 0.797437 1.295713 -0.028381 13 6 0 2.018633 0.669761 -0.669553 14 6 0 2.018633 -0.669761 -0.669553 15 6 0 0.797437 -1.295713 -0.028381 16 1 0 1.548393 -1.168390 2.006148 17 1 0 -0.207527 1.176844 1.894696 18 1 0 0.821590 2.389285 -0.050953 19 1 0 2.823879 1.275758 -1.076565 20 1 0 2.823879 -1.275757 -1.076565 21 1 0 0.821591 -2.389285 -0.050953 22 1 0 -0.207527 -1.176844 1.894696 23 1 0 1.548393 1.168390 2.006148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114991 1.1809820 1.0821742 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.327972056077 0.000000000000 0.581683000672 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.327972056077 0.000000000000 0.581683000672 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.327972056077 0.000000000000 0.581683000672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.327972056077 0.000000000000 0.581683000672 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.809391330824 -1.468911090618 -1.559344177174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.809391330824 -1.468911090618 -1.559344177174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.809391330824 -1.468911090618 -1.559344177174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.809391330824 -1.468911090618 -1.559344177174 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.809391352380 1.468911153812 -1.559344126187 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.809391352380 1.468911153812 -1.559344126187 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.809391352380 1.468911153812 -1.559344126187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.809391352380 1.468911153812 -1.559344126187 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.099646332175 -0.000000033979 2.653022177986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.099646332175 -0.000000033979 2.653022177986 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.760357543077 -2.240353080511 -3.477499409777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.760357543077 -2.240353080511 -3.477499409777 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.760357508810 2.240353232951 -3.477499323554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.760357508810 2.240353232951 -3.477499323554 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.347245080884 -0.000000040252 0.112820580039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.347245080884 -0.000000040252 0.112820580039 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.185349377594 2.163597955992 -0.484452157580 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.185349377594 2.163597955992 -0.484452157580 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.185349377594 2.163597955992 -0.484452157580 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.185349377594 2.163597955992 -0.484452157580 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.185349334931 -2.163597960089 -0.484452172482 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.185349334931 -2.163597960089 -0.484452172482 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.185349334931 -2.163597960089 -0.484452172482 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.185349334931 -2.163597960089 -0.484452172482 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.325742169821 -1.468894163309 2.708967818157 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.325742169821 -1.468894163309 2.708967818157 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.325742169821 -1.468894163309 2.708967818157 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.325742169821 -1.468894163309 2.708967818157 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.325742152992 1.468894020820 2.708967894457 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.325742152992 1.468894020820 2.708967894457 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.325742152992 1.468894020820 2.708967894457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.325742152992 1.468894020820 2.708967894457 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.506937558699 2.448542190156 -0.053631860064 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.506937558699 2.448542190156 -0.053631860064 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.506937558699 2.448542190156 -0.053631860064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.506937558699 2.448542190156 -0.053631860064 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.814662919027 1.265664682017 -1.265271789258 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 3.814662919027 1.265664682017 -1.265271789258 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 3.814662919027 1.265664682017 -1.265271789258 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.814662919027 1.265664682017 -1.265271789258 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.814662931093 -1.265664583511 -1.265271863204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 3.814662931093 -1.265664583511 -1.265271863204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 3.814662931093 -1.265664583511 -1.265271863204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.814662931093 -1.265664583511 -1.265271863204 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.506937577032 -2.448542177880 -0.053631994252 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.506937577032 -2.448542177880 -0.053631994252 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.506937577032 -2.448542177880 -0.053631994252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.506937577032 -2.448542177880 -0.053631994252 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.926038064457 -2.207937037253 3.791070040041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.926038064457 -2.207937037253 3.791070040041 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.392169988752 2.223913197730 3.580457179203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.392169988752 2.223913197730 3.580457179203 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.552581018878 4.515094611609 -0.096287680092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.552581018878 4.515094611609 -0.096287680092 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 5.336357251109 2.410832317320 -2.034412785972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 5.336357251109 2.410832317320 -2.034412785972 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.336357274824 -2.410832170628 -2.034412905447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.336357274824 -2.410832170628 -2.034412905447 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.552581052392 -4.515094596851 -0.096287915753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.552581052392 -4.515094596851 -0.096287915753 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.392169949954 -2.223913400846 3.580457084944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.392169949954 -2.223913400846 3.580457084944 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.926038025886 2.207936859824 3.791070179985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.926038025886 2.207936859824 3.791070179985 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8644506529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879995 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-13 6.06D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22024 0.22366 0.22762 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39220 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21055 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48833 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86895 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99071 3.15594 4.01865 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27414 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 4 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S 0.00000 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 8 3PY -0.00121 0.00000 0.00000 0.00000 0.00002 9 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00016 0.70221 0.70259 17 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 18 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 19 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 20 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 21 3S 0.00168 -0.00125 0.00126 -0.01053 -0.02625 22 3PX -0.00128 0.00067 -0.00074 -0.00038 -0.00034 23 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 24 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00480 25 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 26 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 27 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 28 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 29 4XZ 0.00006 -0.00005 -0.00014 -0.00009 -0.00006 30 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 31 3 C 1S 0.00001 0.00000 -0.00016 0.70222 -0.70258 32 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 33 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 34 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 35 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 36 3S -0.00168 -0.00125 0.00126 -0.01053 0.02625 37 3PX 0.00128 0.00067 -0.00074 -0.00038 0.00034 38 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 39 3PZ -0.00052 -0.00015 0.00090 -0.00151 0.00480 40 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 41 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 43 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 44 4XZ -0.00006 -0.00005 -0.00014 -0.00009 0.00006 45 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 49 2S 0.00002 0.00009 0.00025 0.00147 0.00095 50 6 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 51 2S -0.00002 0.00009 0.00025 0.00147 -0.00095 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S 0.70235 0.70153 -0.00008 -0.00007 0.00019 55 2S 0.01815 0.01821 -0.00003 -0.00010 0.00066 56 2PX 0.00023 0.00023 0.00010 -0.00009 0.00006 57 2PY -0.00060 -0.00057 0.00002 -0.00001 -0.00002 58 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 59 3S 0.00950 0.00934 0.00133 0.00109 -0.00555 60 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 61 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 62 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 63 4XX -0.00586 -0.00582 -0.00018 -0.00036 0.00054 64 4YY -0.00584 -0.00591 -0.00050 -0.00005 0.00049 65 4ZZ -0.00584 -0.00581 0.00000 -0.00017 0.00042 66 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 67 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 68 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 69 9 O 1S -0.70152 0.70236 -0.00008 -0.00007 -0.00019 70 2S -0.01813 0.01823 -0.00003 -0.00010 -0.00066 71 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 72 2PY -0.00060 0.00057 -0.00002 0.00001 -0.00002 73 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 74 3S -0.00949 0.00935 0.00133 0.00109 0.00555 75 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 76 3PY -0.00023 0.00038 -0.00027 -0.00042 0.00060 77 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 78 4XX 0.00586 -0.00583 -0.00018 -0.00036 -0.00054 79 4YY 0.00584 -0.00592 -0.00050 -0.00005 -0.00049 80 4ZZ 0.00583 -0.00582 0.00000 -0.00017 -0.00042 81 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 82 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 83 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 85 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 86 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 87 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 88 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 89 3S 0.00012 0.00038 0.00102 0.00002 0.00081 90 3PX -0.00018 -0.00008 -0.00031 -0.00055 -0.00164 91 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 92 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 93 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 94 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 95 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 96 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 97 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 98 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 99 11 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 100 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 101 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 102 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 103 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 104 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 105 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 106 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 107 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 108 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 109 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 110 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 111 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 112 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 113 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 114 12 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 115 2S 0.00001 0.00004 0.00020 -0.00023 0.00056 116 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 117 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 118 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 119 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 120 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 121 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 122 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 123 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 124 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 125 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 126 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 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0.000073 -0.004994 -0.000168 22 H -0.000480 -0.009893 0.002526 0.000190 0.000255 -0.000040 23 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 7 8 9 10 11 12 1 C 0.373224 0.264208 0.264208 0.000601 0.000601 0.001075 2 C 0.002831 -0.032040 0.227051 -0.025785 -0.024580 -0.048204 3 C 0.002831 0.227051 -0.032040 -0.024580 -0.025785 0.347111 4 H -0.073478 -0.053408 -0.053408 -0.001134 -0.001134 0.002676 5 H 0.000248 0.002697 -0.042461 0.006120 0.000110 0.003266 6 H 0.000248 -0.042461 0.002697 0.000110 0.006120 -0.063393 7 H 0.617869 -0.033597 -0.033597 0.000148 0.000148 -0.000426 8 O -0.033597 8.257473 -0.048512 0.000883 -0.001632 -0.045173 9 O -0.033597 -0.048512 8.257473 -0.001632 0.000883 -0.001098 10 C 0.000148 0.000883 -0.001632 5.086299 0.357691 -0.039855 11 C 0.000148 -0.001632 0.000883 0.357691 5.086299 0.345634 12 C -0.000426 -0.045173 -0.001098 -0.039855 0.345634 5.070553 13 C 0.000015 0.002474 0.000846 -0.033367 -0.025715 0.345814 14 C 0.000015 0.000846 0.002474 -0.025715 -0.033367 -0.051473 15 C -0.000426 -0.001098 -0.045173 0.345634 -0.039855 0.009580 16 H -0.000002 -0.000019 0.000158 0.368588 -0.030335 0.001613 17 H 0.000119 0.009461 -0.000389 -0.032809 0.362107 -0.033510 18 H -0.000002 0.000839 -0.000074 0.005162 -0.040577 0.370090 19 H 0.000000 -0.000051 0.000003 -0.000176 0.003483 -0.041981 20 H 0.000000 0.000003 -0.000051 0.003483 -0.000176 0.005506 21 H -0.000002 -0.000074 0.000839 -0.040577 0.005162 -0.000011 22 H 0.000119 -0.000389 0.009461 0.362107 -0.032809 0.001503 23 H -0.000002 0.000158 -0.000019 -0.030335 0.368588 -0.030500 13 14 15 16 17 18 1 C -0.000127 -0.000127 0.001075 0.000015 -0.000480 -0.000360 2 C -0.017402 -0.033692 0.347111 0.004510 0.002526 0.005517 3 C -0.033692 -0.017402 -0.048204 0.000201 -0.009893 -0.036973 4 H -0.000110 -0.000110 0.002676 0.000022 0.000190 0.000073 5 H 0.001583 0.002430 -0.063393 -0.000159 -0.000040 -0.000168 6 H 0.002430 0.001583 0.003266 0.000008 0.000255 -0.004994 7 H 0.000015 0.000015 -0.000426 -0.000002 0.000119 -0.000002 8 O 0.002474 0.000846 -0.001098 -0.000019 0.009461 0.000839 9 O 0.000846 0.002474 -0.045173 0.000158 -0.000389 -0.000074 10 C -0.033367 -0.025715 0.345634 0.368588 -0.032809 0.005162 11 C -0.025715 -0.033367 -0.039855 -0.030335 0.362107 -0.040577 12 C 0.345814 -0.051473 0.009580 0.001613 -0.033510 0.370090 13 C 4.978399 0.654521 -0.051473 0.002125 0.005133 -0.035311 14 C 0.654521 4.978399 0.345814 -0.004798 0.000880 0.006776 15 C -0.051473 0.345814 5.070553 -0.030500 0.001503 -0.000011 16 H 0.002125 -0.004798 -0.030500 0.591210 0.004162 -0.000145 17 H 0.005133 0.000880 0.001503 0.004162 0.587265 -0.001201 18 H -0.035311 0.006776 -0.000011 -0.000145 -0.001201 0.610100 19 H 0.366283 -0.047069 0.005506 -0.000003 -0.000181 -0.005881 20 H -0.047069 0.366283 -0.041981 0.000493 0.000019 -0.000131 21 H 0.006776 -0.035311 0.370090 -0.002393 -0.000134 0.000000 22 H 0.000880 0.005133 -0.033510 -0.035696 -0.009996 -0.000134 23 H -0.004798 0.002125 0.001613 -0.010652 -0.035696 -0.002393 19 20 21 22 23 1 C 0.000001 0.000001 -0.000360 -0.000480 0.000015 2 C 0.000008 0.002220 -0.036973 -0.009893 0.000201 3 C 0.002220 0.000008 0.005517 0.002526 0.004510 4 H 0.000000 0.000000 0.000073 0.000190 0.000022 5 H 0.000010 0.000333 -0.004994 0.000255 0.000008 6 H 0.000333 0.000010 -0.000168 -0.000040 -0.000159 7 H 0.000000 0.000000 -0.000002 0.000119 -0.000002 8 O -0.000051 0.000003 -0.000074 -0.000389 0.000158 9 O 0.000003 -0.000051 0.000839 0.009461 -0.000019 10 C -0.000176 0.003483 -0.040577 0.362107 -0.030335 11 C 0.003483 -0.000176 0.005162 -0.032809 0.368588 12 C -0.041981 0.005506 -0.000011 0.001503 -0.030500 13 C 0.366283 -0.047069 0.006776 0.000880 -0.004798 14 C -0.047069 0.366283 -0.035311 0.005133 0.002125 15 C 0.005506 -0.041981 0.370090 -0.033510 0.001613 16 H -0.000003 0.000493 -0.002393 -0.035696 -0.010652 17 H -0.000181 0.000019 -0.000134 -0.009996 -0.035696 18 H -0.005881 -0.000131 0.000000 -0.000134 -0.002393 19 H 0.592959 -0.006582 -0.000131 0.000019 0.000493 20 H -0.006582 0.592959 -0.005881 -0.000181 -0.000003 21 H -0.000131 -0.005881 0.610100 -0.001201 -0.000145 22 H 0.000019 -0.000181 -0.001201 0.587265 0.004162 23 H 0.000493 -0.000003 -0.000145 0.004162 0.591210 Mulliken charges: 1 1 C 0.206309 2 C 0.126686 3 C 0.126686 4 H 0.119479 5 H 0.141228 6 H 0.141228 7 H 0.143716 8 O -0.507638 9 O -0.507638 10 C -0.280860 11 C -0.280860 12 C -0.148797 13 C -0.118214 14 C -0.118214 15 C -0.148797 16 H 0.141597 17 H 0.150711 18 H 0.129801 19 H 0.130735 20 H 0.130735 21 H 0.129801 22 H 0.150711 23 H 0.141597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469504 2 C 0.267914 3 C 0.267914 8 O -0.507638 9 O -0.507638 10 C 0.011447 11 C 0.011447 12 C -0.018995 13 C 0.012521 14 C 0.012521 15 C -0.018995 APT charges: 1 1 C 0.841372 2 C 0.439895 3 C 0.439895 4 H -0.105718 5 H -0.066544 6 H -0.066544 7 H -0.075964 8 O -0.690636 9 O -0.690636 10 C 0.072402 11 C 0.072402 12 C 0.045597 13 C -0.029108 14 C -0.029108 15 C 0.045597 16 H -0.039032 17 H -0.023017 18 H -0.046242 19 H 0.006840 20 H 0.006840 21 H -0.046242 22 H -0.023017 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659690 2 C 0.373351 3 C 0.373351 8 O -0.690636 9 O -0.690636 10 C 0.010353 11 C 0.010353 12 C -0.000645 13 C -0.022268 14 C -0.022268 15 C -0.000645 Electronic spatial extent (au): = 1323.8374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6803 ZZ= -63.5025 XY= 0.0000 XZ= -2.2503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7993 ZZ= 1.3785 XY= 0.0000 XZ= -2.2503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0224 YYY= 0.0000 ZZZ= -2.8516 XYY= 8.7967 XXY= 0.0000 XXZ= 1.5959 XZZ= -5.9703 YZZ= 0.0000 YYZ= -2.2181 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6932 YYYY= -446.1373 ZZZZ= -383.2162 XXXY= 0.0000 XXXZ= -18.3492 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7477 ZZZY= 0.0000 XXYY= -234.1625 XXZZ= -209.6014 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= -4.0969 ZZXY= 0.0000 N-N= 6.768644506529D+02 E-N=-2.518921097831D+03 KE= 4.960157226318D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025954 2 O -19.151825 29.025934 3 O -10.276275 15.888566 4 O -10.237982 15.886701 5 O -10.237799 15.895172 6 O -10.192160 15.895091 7 O -10.192132 15.885741 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182573 15.882785 11 O -10.182390 15.889138 12 O -1.082176 2.272899 13 O -0.991852 2.736009 14 O -0.862674 1.369830 15 O -0.752366 1.586253 16 O -0.749562 1.504882 17 O -0.741183 1.507990 18 O -0.641571 1.710401 19 O -0.618470 1.581030 20 O -0.592237 1.505145 21 O -0.587799 1.480929 22 O -0.527940 1.019397 23 O -0.509549 1.090727 24 O -0.497702 1.537368 25 O -0.485261 1.473049 26 O -0.448350 1.147983 27 O -0.437959 1.530554 28 O -0.433311 1.390856 29 O -0.405297 1.380789 30 O -0.405045 1.341063 31 O -0.394955 1.177205 32 O -0.386050 1.201110 33 O -0.376008 1.489384 34 O -0.351925 1.596007 35 O -0.335972 2.232100 36 O -0.323675 1.652883 37 O -0.307108 1.458584 38 O -0.299961 1.564041 39 O -0.262196 2.082008 40 O -0.261263 1.597156 41 O -0.237737 1.751451 42 V 0.012000 1.420132 43 V 0.081307 0.928646 44 V 0.101524 1.057289 45 V 0.109083 0.991351 46 V 0.130886 1.874980 47 V 0.135915 1.155965 48 V 0.140622 1.546353 49 V 0.144993 1.066025 50 V 0.154700 1.194955 51 V 0.171912 1.351372 52 V 0.173280 1.563231 53 V 0.176101 1.276563 54 V 0.202036 1.723219 55 V 0.205303 1.205811 56 V 0.210664 1.601233 57 V 0.220244 1.666709 58 V 0.223655 1.690870 59 V 0.227625 1.186313 60 V 0.239905 1.564313 61 V 0.246750 1.897490 62 V 0.255221 1.660921 63 V 0.280589 1.671464 64 V 0.317087 2.495898 65 V 0.345307 1.893849 66 V 0.398419 2.188118 67 V 0.422385 2.114930 68 V 0.487674 1.683371 69 V 0.500290 1.875051 70 V 0.516244 1.797091 71 V 0.538628 1.935825 72 V 0.552040 2.649869 73 V 0.555046 2.022774 74 V 0.564201 2.301540 75 V 0.595792 2.315336 76 V 0.595976 2.435880 77 V 0.611269 2.342545 78 V 0.622504 2.207544 79 V 0.635244 2.521468 80 V 0.640666 2.283229 81 V 0.667161 2.358633 82 V 0.675206 2.460652 83 V 0.678647 2.701691 84 V 0.710877 2.371472 85 V 0.711423 2.257613 86 V 0.768241 2.206961 87 V 0.784685 2.153891 88 V 0.807884 2.693047 89 V 0.810953 2.249153 90 V 0.825024 2.395190 91 V 0.831577 2.609354 92 V 0.845347 2.784379 93 V 0.848274 2.793022 94 V 0.852548 2.492500 95 V 0.864612 2.688598 96 V 0.867536 2.607172 97 V 0.880277 2.586389 98 V 0.899002 2.533284 99 V 0.916036 2.689571 100 V 0.920732 2.403172 101 V 0.933720 2.518358 102 V 0.940898 2.862118 103 V 0.948589 2.797677 104 V 0.963654 2.540115 105 V 1.026832 2.599925 106 V 1.032049 2.802252 107 V 1.087932 2.312712 108 V 1.106543 2.872606 109 V 1.112249 3.112552 110 V 1.160057 2.386092 111 V 1.174782 2.557259 112 V 1.198241 2.562495 113 V 1.213519 2.288448 114 V 1.256050 2.482535 115 V 1.304682 2.609053 116 V 1.330204 2.550729 117 V 1.373073 2.938862 118 V 1.392204 2.868341 119 V 1.485218 2.626405 120 V 1.488910 2.678653 121 V 1.532437 2.725620 122 V 1.583319 2.743482 123 V 1.609004 2.758702 124 V 1.626619 2.900307 125 V 1.638740 2.834858 126 V 1.671432 2.897506 127 V 1.699201 2.985524 128 V 1.712281 3.009284 129 V 1.743296 2.988688 130 V 1.766137 3.038729 131 V 1.771454 3.106190 132 V 1.781173 3.047472 133 V 1.835458 3.347888 134 V 1.837233 3.057170 135 V 1.871270 3.326201 136 V 1.905987 3.274549 137 V 1.925461 3.387318 138 V 1.932743 3.290465 139 V 1.997070 3.524915 140 V 2.011351 3.877227 141 V 2.014799 3.693308 142 V 2.021790 3.390620 143 V 2.051468 3.637566 144 V 2.056802 3.502548 145 V 2.072633 3.515846 146 V 2.096443 3.527784 147 V 2.124979 3.542186 148 V 2.129598 3.629568 149 V 2.187384 3.452627 150 V 2.210555 3.741684 151 V 2.216149 3.874086 152 V 2.244090 3.805744 153 V 2.263054 3.675064 154 V 2.310610 3.759572 155 V 2.366547 3.767889 156 V 2.373211 3.814502 157 V 2.391237 3.785385 158 V 2.412322 3.733776 159 V 2.441132 4.009343 160 V 2.463017 3.895652 161 V 2.468390 3.929038 162 V 2.488334 3.944713 163 V 2.544567 3.988160 164 V 2.572858 4.036130 165 V 2.623851 4.313187 166 V 2.669986 4.162901 167 V 2.676453 4.200243 168 V 2.695472 4.183641 169 V 2.706655 4.236189 170 V 2.726972 4.238454 171 V 2.777138 4.474598 172 V 2.821715 4.340441 173 V 2.825679 4.374270 174 V 2.868954 4.647978 175 V 2.898675 4.626140 176 V 2.926783 4.663700 177 V 2.990712 4.591537 178 V 3.155938 5.126522 179 V 4.018645 10.853893 180 V 4.174555 10.154305 181 V 4.213964 10.609859 182 V 4.268066 10.215078 183 V 4.274136 10.388629 184 V 4.414564 10.638137 185 V 4.428030 10.558959 186 V 4.560068 10.554844 187 V 4.564670 10.637051 188 V 4.712797 11.132489 189 V 5.031556 12.107925 Total kinetic energy from orbitals= 4.960157226318D+02 Exact polarizability: 96.227 0.000 87.399 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.203 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 --- -9.1084 -1.6492 -0.0009 -0.0007 0.0002 6.7602 Low frequencies --- 109.3150 159.6901 236.6347 Diagonal vibrational polarizability: 12.0911724 3.4690172 9.7893797 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 -- 109.3132 159.6881 236.6340 Red. masses -- 5.2676 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8240 4.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 0.20 0.00 0.19 0.06 0.00 0.10 2 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 -0.42 0.00 0.66 0.00 0.14 -0.03 0.00 0.11 5 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 -0.14 -0.01 -0.07 6 1 -0.20 0.09 0.06 0.02 0.02 -0.03 -0.14 0.01 -0.07 7 1 0.00 -0.06 0.00 0.10 0.00 0.64 0.07 0.00 0.02 8 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 0.10 0.01 0.16 9 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 0.10 -0.01 0.16 10 6 -0.08 0.14 0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 11 6 0.08 0.14 -0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 12 6 0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 13 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 0.09 0.00 0.05 14 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 0.09 0.00 0.05 15 6 -0.06 0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 16 1 -0.14 0.10 0.11 -0.03 0.01 0.00 -0.30 0.01 0.02 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 -0.28 0.01 -0.28 18 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 19 1 0.04 -0.14 -0.11 0.00 0.00 0.06 0.16 0.00 0.21 20 1 -0.04 -0.14 0.11 0.00 0.00 0.06 0.16 0.00 0.21 21 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 22 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 -0.28 -0.01 -0.28 23 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 -0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 250.3897 349.9548 366.8632 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.07 0.00 -0.01 0.00 0.12 0.00 2 6 -0.01 -0.01 0.01 0.07 -0.01 0.03 -0.05 -0.18 0.05 3 6 0.01 -0.01 -0.01 0.07 0.01 0.03 0.05 -0.18 -0.05 4 1 0.00 -0.03 0.00 0.05 0.00 -0.01 0.00 0.04 0.00 5 1 0.02 -0.02 0.02 0.11 0.00 0.03 -0.03 -0.28 0.09 6 1 -0.02 -0.02 -0.02 0.11 0.00 0.03 0.03 -0.28 -0.09 7 1 0.00 0.06 0.00 0.07 0.00 -0.02 0.00 0.31 0.00 8 8 0.04 0.02 0.05 0.07 0.00 0.00 0.21 0.03 0.08 9 8 -0.04 0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 -0.08 10 6 0.17 0.01 0.02 -0.12 0.00 0.06 -0.02 -0.05 0.02 11 6 -0.17 0.01 -0.02 -0.12 0.00 0.06 0.02 -0.05 -0.02 12 6 0.00 -0.01 -0.01 0.03 0.00 0.07 -0.09 -0.03 -0.04 13 6 0.01 -0.03 0.03 -0.08 0.00 -0.13 -0.03 0.17 -0.01 14 6 -0.01 -0.03 -0.03 -0.08 0.00 -0.13 0.03 0.17 0.01 15 6 0.00 -0.01 0.01 0.03 0.00 0.07 0.09 -0.03 0.04 16 1 0.39 0.21 -0.18 -0.20 0.00 0.19 -0.11 -0.07 0.15 17 1 -0.36 -0.17 -0.25 -0.18 0.01 -0.08 0.10 -0.02 0.09 18 1 0.01 -0.01 -0.02 0.04 0.00 0.09 -0.32 -0.03 -0.02 19 1 0.03 -0.03 0.04 -0.26 0.00 -0.48 -0.08 0.24 -0.02 20 1 -0.03 -0.03 -0.04 -0.26 0.00 -0.48 0.08 0.24 0.02 21 1 -0.01 -0.01 0.02 0.04 0.00 0.09 0.32 -0.03 0.02 22 1 0.36 -0.17 0.25 -0.18 -0.01 -0.08 -0.10 -0.02 -0.09 23 1 -0.39 0.21 0.18 -0.20 0.00 0.19 0.11 -0.07 -0.15 7 8 9 A A A Frequencies -- 397.2795 489.1158 584.4406 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9184 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 -0.06 0.00 0.06 0.00 2 6 0.09 0.09 0.04 0.02 0.00 -0.11 0.09 -0.03 0.00 3 6 -0.09 0.09 -0.04 0.02 0.00 -0.11 -0.09 -0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 -0.05 0.00 0.02 0.00 5 1 0.18 0.07 0.06 0.03 -0.03 -0.10 0.10 -0.04 0.00 6 1 -0.18 0.07 -0.06 0.03 0.03 -0.10 -0.10 -0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 -0.16 0.00 -0.04 0.00 8 8 -0.08 0.09 0.04 0.17 0.01 0.04 -0.06 0.10 0.05 9 8 0.08 0.09 -0.04 0.17 -0.01 0.04 0.06 0.10 -0.05 10 6 0.03 -0.16 0.09 0.04 0.00 0.01 0.03 0.09 -0.03 11 6 -0.03 -0.16 -0.09 0.04 0.00 0.01 -0.03 0.09 0.03 12 6 -0.10 -0.04 -0.10 -0.17 0.02 0.00 -0.19 -0.09 0.02 13 6 -0.14 -0.02 -0.21 -0.20 0.00 0.08 -0.09 -0.13 0.18 14 6 0.14 -0.02 0.21 -0.20 0.00 0.08 0.09 -0.13 -0.18 15 6 0.10 -0.04 0.10 -0.17 -0.02 0.00 0.19 -0.09 -0.02 16 1 0.02 -0.09 0.15 0.23 0.03 -0.24 -0.14 0.10 0.23 17 1 -0.01 -0.17 -0.05 0.19 0.02 0.29 0.10 0.10 0.28 18 1 -0.02 -0.04 0.05 -0.22 0.03 0.00 -0.09 -0.10 -0.12 19 1 -0.26 0.01 -0.41 -0.13 -0.04 0.16 -0.13 0.04 0.35 20 1 0.26 0.01 0.41 -0.13 0.04 0.16 0.13 0.04 -0.35 21 1 0.02 -0.04 -0.05 -0.22 -0.03 0.00 0.09 -0.10 0.12 22 1 0.01 -0.17 0.05 0.19 -0.02 0.29 -0.10 0.10 -0.28 23 1 -0.02 -0.09 -0.15 0.23 -0.03 -0.24 0.14 0.10 -0.23 10 11 12 A A A Frequencies -- 621.1090 638.8546 717.0302 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3725 4.0472 37.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 2 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 3 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 4 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 5 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 6 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 7 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 8 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 9 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 10 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 11 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 12 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 13 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 14 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 15 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 16 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 17 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 19 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 20 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 21 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 22 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 23 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 13 14 15 A A A Frequencies -- 743.9953 793.4565 797.3713 Red. masses -- 9.8947 5.1448 3.9112 Frc consts -- 3.2270 1.9084 1.4651 IR Inten -- 0.2186 5.1105 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 3 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 4 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 5 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 6 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 7 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 8 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 9 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 10 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 11 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 12 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 13 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 14 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 15 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 16 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 17 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 18 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 19 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 20 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 21 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 22 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 23 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 16 17 18 A A A Frequencies -- 832.7650 835.2462 870.3145 Red. masses -- 1.5259 2.6285 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4244 4.5310 7.1583 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 -0.03 0.00 0.02 2 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 3 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 5 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 6 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 7 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 8 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 9 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 10 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 11 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 12 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 13 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 14 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 15 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 16 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 17 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 19 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 20 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 21 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 22 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 23 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 20 21 A A A Frequencies -- 952.4106 962.5290 964.1262 Red. masses -- 2.2597 2.4479 1.3995 Frc consts -- 1.2077 1.3362 0.7665 IR Inten -- 14.9712 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 3 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 4 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 5 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 6 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 7 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 10 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 11 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 12 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 13 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 14 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 15 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 16 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 17 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 19 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 20 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 21 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 22 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 23 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 22 23 24 A A A Frequencies -- 987.5844 999.4842 1025.1705 Red. masses -- 2.7314 4.8964 4.5448 Frc consts -- 1.5696 2.8819 2.8142 IR Inten -- 37.0461 16.5912 10.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 3 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 4 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 6 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 7 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 9 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 10 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 11 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 12 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 13 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 14 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 15 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 16 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 17 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 19 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 20 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 21 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 22 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 23 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1029.8080 1052.1527 1066.6576 Red. masses -- 2.4746 2.1469 3.1900 Frc consts -- 1.5462 1.4003 2.1384 IR Inten -- 8.0646 1.0824 11.8210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 2 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 3 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 4 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.10 0.00 5 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 6 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 7 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.06 0.00 8 8 0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 9 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 10 6 -0.01 0.18 0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 11 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 0.12 0.00 0.01 12 6 0.08 0.05 -0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 13 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 14 6 -0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 15 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 0.10 0.00 0.02 16 1 0.01 0.36 0.14 0.01 0.12 0.09 0.12 0.06 -0.33 17 1 0.03 -0.15 0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 18 1 0.04 0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 19 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 20 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 21 1 0.04 -0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 22 1 0.03 0.15 0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 23 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 28 29 30 A A A Frequencies -- 1092.5902 1117.4946 1138.1543 Red. masses -- 2.8445 2.7896 2.1724 Frc consts -- 2.0006 2.0525 1.6580 IR Inten -- 24.3553 12.5965 130.3428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 2 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 3 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 4 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 5 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 6 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 7 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 8 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 9 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 10 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 11 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 12 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 13 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 14 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 15 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 16 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 17 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 18 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 19 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 20 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 21 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 22 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 23 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 31 32 33 A A A Frequencies -- 1155.0841 1169.3516 1191.2032 Red. masses -- 1.2971 1.0812 2.0007 Frc consts -- 1.0197 0.8711 1.6726 IR Inten -- 26.4901 8.3626 110.9401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 2 6 0.02 0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 3 6 0.02 -0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 4 1 0.29 0.00 -0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 5 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 6 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 7 1 -0.11 0.00 0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 8 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 9 8 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 10 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 13 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 14 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 15 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 16 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 17 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 18 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 0.01 0.09 19 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 20 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 21 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 -0.01 0.09 22 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 23 1 0.00 0.05 -0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 34 35 36 A A A Frequencies -- 1208.3859 1219.2566 1268.6838 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3829 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 2 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 3 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 4 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 5 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 6 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 7 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 8 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 10 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 11 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 12 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 13 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 14 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 15 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 16 1 0.01 0.02 0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 17 1 0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 18 1 -0.20 0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 19 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 20 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 21 1 -0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 22 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 23 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 37 38 39 A A A Frequencies -- 1289.1730 1303.4509 1326.1203 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0136 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 3 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 5 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 6 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 8 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 9 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 10 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 11 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 12 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 13 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 14 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 15 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 16 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 19 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 20 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 21 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 22 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 23 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1338.2082 1348.1806 1372.8853 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7119 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 3 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 4 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 5 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 6 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 7 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 8 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 9 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 10 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 11 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 12 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 13 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 14 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 15 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 16 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 19 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 20 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 21 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 22 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 23 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 43 44 45 A A A Frequencies -- 1379.6291 1394.4714 1397.2956 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2733 0.2831 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 3 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 5 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 6 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 7 1 0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 0.04 8 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 9 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 10 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 11 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 12 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 13 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 14 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 15 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 16 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 17 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 18 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.43 19 1 0.00 0.02 0.00 -0.10 0.26 0.05 0.02 -0.02 0.00 20 1 0.00 -0.02 0.00 0.10 0.26 -0.05 0.02 0.02 0.00 21 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 -0.08 0.01 -0.43 22 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 23 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 46 47 48 A A A Frequencies -- 1410.5416 1458.0855 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5754 9.2591 1.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 3 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 5 1 0.35 -0.20 0.07 0.18 0.08 -0.03 0.01 0.00 0.00 6 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 11 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 12 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 13 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 16 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 17 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 19 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 20 1 -0.20 -0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 21 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 22 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 23 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 49 50 51 A A A Frequencies -- 1540.9169 1590.5854 1688.6076 Red. masses -- 1.0979 1.0941 5.7208 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4809 4.9302 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 4 1 -0.11 0.00 0.02 0.70 0.00 -0.07 0.00 0.00 0.00 5 1 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 0.00 6 1 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 7 1 -0.02 0.00 0.11 0.13 0.00 -0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 16 1 0.32 0.24 -0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 17 1 -0.29 -0.26 -0.31 -0.05 -0.05 -0.04 0.04 0.01 0.06 18 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 21 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 22 1 -0.29 0.26 -0.31 -0.05 0.05 -0.04 0.04 -0.01 0.06 23 1 0.32 -0.24 -0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 52 53 54 A A A Frequencies -- 2982.4201 3066.3927 3068.2881 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0789 IR Inten -- 101.8152 16.5007 90.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 5 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 6 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 7 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 8 8 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 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 17 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 22 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 55 56 57 A A A Frequencies -- 3073.5097 3076.0741 3087.1074 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1028 IR Inten -- 1.7465 33.7179 74.9953 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 0.00 0.00 2 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 3 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.24 0.57 6 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 7 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 8 8 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 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 11 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 12 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 16 1 0.06 -0.03 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 17 1 0.06 -0.02 -0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 18 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 22 1 -0.06 -0.02 0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 23 1 -0.06 -0.03 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 58 59 60 A A A Frequencies -- 3095.8759 3099.6166 3100.3913 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2383 0.1978 5.4963 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 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 6 1 0.00 -0.05 0.13 0.00 0.00 0.01 0.00 0.12 -0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 8 8 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 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 12 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 16 1 0.05 -0.02 0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 17 1 0.08 -0.03 -0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 18 1 -0.02 -0.68 0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 19 1 0.04 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 20 1 -0.04 0.03 0.02 0.00 0.00 0.00 -0.03 0.03 0.02 21 1 0.02 -0.68 -0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 22 1 -0.08 -0.03 0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 23 1 -0.05 -0.02 -0.03 -0.37 -0.17 -0.25 0.09 0.04 0.06 61 62 63 A A A Frequencies -- 3119.0297 3183.2179 3205.5086 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4814 6.6695 IR Inten -- 41.4629 8.3750 31.6056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 14 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 19 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 20 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 21 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 22 1 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.212021528.169991667.69939 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01150 1.18098 1.08217 Zero-point vibrational energy 525834.5 (Joules/Mol) 125.67746 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.76 340.46 360.25 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.65 1070.44 1141.61 1147.24 1198.16 1201.73 1252.19 1370.30 1384.86 1387.16 1420.91 1438.03 1474.99 1481.66 1513.81 1534.68 1571.99 1607.82 1637.55 1661.91 1682.43 1713.87 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.86 2191.45 2217.03 2288.49 2429.53 4291.03 4411.85 4414.58 4422.09 4425.78 4441.65 4454.27 4459.65 4460.77 4487.58 4579.93 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848066D-77 -77.071571 -177.463850 Total V=0 0.112342D+16 15.050540 34.655150 Vib (Bot) 0.212526D-90 -90.672589 -208.781351 Vib (Bot) 1 0.187390D+01 0.272746 0.628020 Vib (Bot) 2 0.126612D+01 0.102476 0.235960 Vib (Bot) 3 0.829888D+00 -0.080980 -0.186464 Vib (Bot) 4 0.779328D+00 -0.108280 -0.249324 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497318D+00 -0.303366 -0.698525 Vib (Bot) 7 0.449534D+00 -0.347238 -0.799544 Vib (Bot) 8 0.339253D+00 -0.469477 -1.081010 Vib (Bot) 9 0.259571D+00 -0.585744 -1.348725 Vib (V=0) 0.281528D+02 1.449522 3.337648 Vib (V=0) 1 0.243946D+01 0.387293 0.891775 Vib (V=0) 2 0.186128D+01 0.269811 0.621262 Vib (V=0) 3 0.146887D+01 0.166984 0.384495 Vib (V=0) 4 0.142593D+01 0.154099 0.354826 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120521D+01 0.081064 0.186656 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541301D+06 5.733439 13.201730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222608 -0.000000008 0.000204780 2 6 -0.000055638 -0.000089406 -0.000018720 3 6 -0.000055628 0.000089407 -0.000018718 4 1 0.000058543 0.000000002 -0.000114336 5 1 -0.000018998 0.000013585 0.000026840 6 1 -0.000018999 -0.000013586 0.000026840 7 1 0.000093000 0.000000002 -0.000026609 8 8 0.000074730 0.000087598 -0.000082736 9 8 0.000074731 -0.000087591 -0.000082737 10 6 0.000002657 0.000059754 0.000022624 11 6 0.000002656 -0.000059752 0.000022626 12 6 0.000071338 -0.000032567 -0.000028087 13 6 -0.000070014 0.000046992 0.000038447 14 6 -0.000070015 -0.000046993 0.000038449 15 6 0.000071342 0.000032567 -0.000028084 16 1 -0.000010272 -0.000010879 0.000020042 17 1 0.000042535 0.000008582 -0.000009904 18 1 -0.000000296 -0.000013132 0.000004083 19 1 -0.000000515 0.000008203 -0.000004508 20 1 -0.000000515 -0.000008203 -0.000004508 21 1 -0.000000295 0.000013132 0.000004082 22 1 0.000042534 -0.000008583 -0.000009905 23 1 -0.000010273 0.000010879 0.000020041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222608 RMS 0.000057479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108103 RMS 0.000024596 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23012 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050436 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R2 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R3 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R6 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R7 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R8 2.93125 0.00004 0.00000 0.00021 0.00021 2.93146 R9 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R10 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R11 2.93125 0.00004 0.00000 0.00021 0.00021 2.93146 R12 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R13 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R20 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R21 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R22 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R23 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R24 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R25 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 A1 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 A2 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A3 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A4 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A5 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A6 1.89052 0.00000 0.00000 -0.00025 -0.00025 1.89027 A7 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A9 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A10 1.86950 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A11 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A12 1.98787 0.00001 0.00000 0.00039 0.00039 1.98825 A13 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A15 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A16 1.86950 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A17 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A18 1.98787 0.00001 0.00000 0.00039 0.00039 1.98825 A19 1.90428 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A20 1.90428 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A25 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A26 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A29 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A31 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A32 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A33 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A34 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A35 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A36 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A37 1.93286 0.00000 0.00000 -0.00013 -0.00013 1.93273 A38 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A39 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A40 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A41 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A42 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A43 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A44 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A45 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A46 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A47 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A48 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A49 1.93286 0.00000 0.00000 -0.00013 -0.00013 1.93273 A50 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 D1 1.78116 -0.00004 0.00000 -0.00254 -0.00254 1.77862 D2 -2.40336 0.00002 0.00000 -0.00168 -0.00168 -2.40504 D3 -0.33359 0.00000 0.00000 -0.00211 -0.00211 -0.33571 D4 -1.78116 0.00004 0.00000 0.00254 0.00254 -1.77862 D5 2.40336 -0.00002 0.00000 0.00168 0.00168 2.40504 D6 0.33359 0.00000 0.00000 0.00211 0.00211 0.33571 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02120 -0.00001 0.00000 -0.00023 -0.00023 2.02097 D9 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D10 -2.02120 0.00001 0.00000 0.00023 0.00023 -2.02097 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14034 0.00001 0.00000 0.00038 0.00038 2.14072 D13 2.12164 0.00000 0.00000 -0.00015 -0.00015 2.12149 D14 -2.14034 -0.00001 0.00000 -0.00038 -0.00038 -2.14072 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 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623522,0.04985632,0.12918716\\0.00022261,0.,-0.00020478,0.00005564,0.0 0008941,0.00001872,0.00005563,-0.00008941,0.00001872,-0.00005854,0.,0. 00011434,0.00001900,-0.00001359,-0.00002684,0.00001900,0.00001359,-0.0 0002684,-0.00009300,0.,0.00002661,-0.00007473,-0.00008760,0.00008274,- 0.00007473,0.00008759,0.00008274,-0.00000266,-0.00005975,-0.00002262,- 0.00000266,0.00005975,-0.00002263,-0.00007134,0.00003257,0.00002809,0. 00007001,-0.00004699,-0.00003845,0.00007002,0.00004699,-0.00003845,-0. 00007134,-0.00003257,0.00002808,0.00001027,0.00001088,-0.00002004,-0.0 0004253,-0.00000858,0.00000990,0.00000030,0.00001313,-0.00000408,0.000 00052,-0.00000820,0.00000451,0.00000051,0.00000820,0.00000451,0.000000 30,-0.00001313,-0.00000408,-0.00004253,0.00000858,0.00000990,0.0000102 7,-0.00001088,-0.00002004\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 40 minutes 0.1 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:39:31 2016.